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 1q81_1_O 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 0.000 177.378 177.584 -0.344 0.000 1.274 1 A CA 0.000 51.785 52.037 -0.420 0.000 0.836 1 A CB 0.000 18.591 19.000 -0.681 0.000 0.831 2 T N 0.419 114.680 114.554 -0.488 0.000 2.701 2 T HA 0.376 4.726 4.350 0.000 0.000 0.263 2 T C 1.041 175.707 174.700 -0.056 0.000 1.040 2 T CA 1.828 63.810 62.100 -0.196 0.000 1.147 2 T CB -0.315 68.491 68.868 -0.103 0.000 0.865 2 T HN 1.316 nan 8.240 nan 0.000 0.426 3 G N -0.238 108.576 108.800 0.024 0.000 2.788 3 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 3 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 3 G C -2.353 172.595 174.900 0.080 0.000 1.392 3 G CA -0.932 44.198 45.100 0.050 0.000 0.810 3 G HN -0.139 nan 8.290 nan 0.000 0.508 4 P HA -0.003 nan 4.420 nan 0.000 0.218 4 P C 1.523 178.861 177.300 0.063 0.000 1.149 4 P CA 0.672 63.802 63.100 0.050 0.000 0.817 4 P CB 0.289 32.007 31.700 0.030 0.000 0.785 5 R N -1.762 118.780 120.500 0.069 0.000 2.310 5 R HA 0.034 4.374 4.340 0.000 0.000 0.202 5 R C 0.110 176.453 176.300 0.071 0.000 0.933 5 R CA -0.279 55.853 56.100 0.054 0.000 1.054 5 R CB -0.413 29.910 30.300 0.038 0.000 0.985 5 R HN 0.152 nan 8.270 nan 0.000 0.489 6 Y N 1.347 121.645 120.300 -0.004 0.000 2.319 6 Y HA 0.127 4.677 4.550 0.000 0.000 0.328 6 Y C -0.413 175.483 175.900 -0.006 0.000 1.133 6 Y CA -0.462 57.635 58.100 -0.004 0.000 1.265 6 Y CB 0.738 39.196 38.460 -0.003 0.000 1.218 6 Y HN -0.237 nan 8.280 nan 0.000 0.508 7 K N 5.363 125.435 120.400 -0.547 0.000 2.281 7 K HA 0.403 4.723 4.320 0.000 0.000 0.272 7 K C -1.920 174.505 176.600 -0.291 0.000 1.048 7 K CA -0.440 55.652 56.287 -0.324 0.000 0.898 7 K CB 0.365 32.699 32.500 -0.277 0.000 1.128 7 K HN 0.467 nan 8.250 nan 0.000 0.460 8 V N 7.604 127.520 119.914 0.004 0.000 2.406 8 V HA 0.316 4.436 4.120 0.000 0.000 0.272 8 V C -1.756 174.346 176.094 0.013 0.000 1.043 8 V CA -1.727 60.630 62.300 0.096 0.000 0.915 8 V CB 0.795 32.709 31.823 0.152 0.000 0.988 8 V HN 0.818 nan 8.190 nan 0.000 0.466 9 P HA 0.057 nan 4.420 nan 0.000 0.272 9 P C -0.007 177.278 177.300 -0.026 0.000 1.243 9 P CA -0.060 63.030 63.100 -0.017 0.000 0.803 9 P CB 0.363 32.072 31.700 0.014 0.000 0.974 10 M N 0.657 120.215 119.600 -0.070 0.000 2.233 10 M HA 0.118 4.598 4.480 0.000 0.000 0.350 10 M C 1.939 178.248 176.300 0.014 0.000 1.176 10 M CA 0.112 55.361 55.300 -0.087 0.000 1.150 10 M CB 0.479 32.908 32.600 -0.285 0.000 1.530 10 M HN 0.344 nan 8.290 nan 0.000 0.459 11 R N 1.730 122.249 120.500 0.031 0.000 2.162 11 R HA -0.204 4.136 4.340 0.000 0.000 0.245 11 R C 1.459 177.816 176.300 0.093 0.000 1.129 11 R CA 2.052 58.187 56.100 0.057 0.000 0.940 11 R CB -0.062 30.269 30.300 0.052 0.000 0.875 11 R HN 0.595 nan 8.270 nan 0.000 0.437 12 R N -0.099 120.494 120.500 0.155 0.000 2.369 12 R HA -0.108 4.232 4.340 0.000 0.000 0.200 12 R C 1.692 178.118 176.300 0.209 0.000 1.046 12 R CA 0.647 56.858 56.100 0.185 0.000 1.057 12 R CB -0.004 30.433 30.300 0.228 0.000 0.888 12 R HN 0.126 nan 8.270 nan 0.000 0.474 13 R N 0.068 120.681 120.500 0.188 0.000 2.257 13 R HA 0.131 4.471 4.340 0.000 0.000 0.195 13 R C 1.749 178.104 176.300 0.092 0.000 0.921 13 R CA 0.464 56.659 56.100 0.158 0.000 1.069 13 R CB 0.167 30.558 30.300 0.151 0.000 1.115 13 R HN -0.056 nan 8.270 nan 0.000 0.571 14 R N 0.768 121.314 120.500 0.077 0.000 2.080 14 R HA -0.083 4.257 4.340 0.000 0.000 0.236 14 R C 1.558 177.890 176.300 0.052 0.000 1.137 14 R CA 2.039 58.175 56.100 0.059 0.000 0.943 14 R CB -0.235 30.097 30.300 0.053 0.000 0.846 14 R HN 0.359 nan 8.270 nan 0.000 0.431 15 E N 0.134 120.366 120.200 0.053 0.000 2.472 15 E HA -0.005 4.345 4.350 0.000 0.000 0.200 15 E C 0.484 177.106 176.600 0.037 0.000 1.046 15 E CA 0.470 56.895 56.400 0.041 0.000 0.871 15 E CB 0.131 29.855 29.700 0.039 0.000 0.806 15 E HN 0.395 nan 8.360 nan 0.000 0.533 16 A N 1.262 124.110 122.820 0.047 0.000 2.846 16 A HA -0.299 4.021 4.320 0.000 0.000 0.287 16 A C 1.167 178.764 177.584 0.022 0.000 1.469 16 A CA 1.290 53.349 52.037 0.038 0.000 0.757 16 A CB -1.835 17.182 19.000 0.028 0.000 1.033 16 A HN 0.370 nan 8.150 nan 0.000 0.516 17 R N -1.118 119.395 120.500 0.020 0.000 2.121 17 R HA 0.117 4.457 4.340 0.000 0.000 0.206 17 R C 0.096 176.366 176.300 -0.050 0.000 1.094 17 R CA 1.184 57.278 56.100 -0.009 0.000 1.055 17 R CB 0.182 30.480 30.300 -0.005 0.000 0.964 17 R HN 0.481 nan 8.270 nan 0.000 0.473 18 T N 1.617 116.122 114.554 -0.082 0.000 2.770 18 T HA 0.079 4.429 4.350 0.000 0.000 0.283 18 T C -0.893 173.680 174.700 -0.211 0.000 0.988 18 T CA -0.600 61.361 62.100 -0.231 0.000 0.957 18 T CB 1.897 70.474 68.868 -0.485 0.000 0.930 18 T HN 0.014 nan 8.240 nan 0.000 0.443 19 D N 2.770 123.081 120.400 -0.147 0.000 2.402 19 D HA 0.063 4.703 4.640 0.000 0.000 0.235 19 D C 0.301 176.563 176.300 -0.064 0.000 1.226 19 D CA -0.198 53.785 54.000 -0.028 0.000 0.918 19 D CB 0.311 41.109 40.800 -0.002 0.000 1.043 19 D HN 0.520 nan 8.370 nan 0.000 0.506 20 Y N 2.264 122.577 120.300 0.021 0.000 2.181 20 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 20 Y C 2.493 178.374 175.900 -0.032 0.000 1.146 20 Y CA 1.107 59.194 58.100 -0.023 0.000 1.164 20 Y CB -0.167 38.254 38.460 -0.066 0.000 0.982 20 Y HN 0.614 nan 8.280 nan 0.000 0.515 21 H N -0.222 118.932 119.070 0.140 0.000 2.352 21 H HA -0.226 4.330 4.556 0.000 0.000 0.299 21 H C 2.121 177.474 175.328 0.042 0.000 1.097 21 H CA 2.005 58.099 56.048 0.077 0.000 1.311 21 H CB -0.185 29.610 29.762 0.054 0.000 1.377 21 H HN 0.456 nan 8.280 nan 0.000 0.504 22 Q N 0.715 120.599 119.800 0.141 0.000 2.297 22 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 22 Q C 2.377 178.389 176.000 0.021 0.000 0.962 22 Q CA 0.732 56.572 55.803 0.063 0.000 0.879 22 Q CB 0.182 28.937 28.738 0.029 0.000 0.947 22 Q HN 0.252 nan 8.270 nan 0.000 0.462 23 R N -0.256 120.240 120.500 -0.005 0.000 2.090 23 R HA -0.114 4.226 4.340 0.000 0.000 0.228 23 R C 2.145 178.446 176.300 0.003 0.000 1.110 23 R CA 0.822 56.900 56.100 -0.038 0.000 0.973 23 R CB -0.155 30.072 30.300 -0.121 0.000 0.869 23 R HN 0.296 nan 8.270 nan 0.000 0.440 24 L N 0.990 122.229 121.223 0.027 0.000 2.005 24 L HA -0.065 4.275 4.340 0.000 0.000 0.207 24 L C 2.107 178.993 176.870 0.027 0.000 1.072 24 L CA 1.794 56.650 54.840 0.027 0.000 0.744 24 L CB -0.560 41.511 42.059 0.020 0.000 0.895 24 L HN 0.037 nan 8.230 nan 0.000 0.433 25 R N -1.114 119.409 120.500 0.038 0.000 2.096 25 R HA -0.198 4.142 4.340 0.000 0.000 0.240 25 R C 2.087 178.400 176.300 0.021 0.000 1.139 25 R CA 1.679 57.799 56.100 0.034 0.000 0.952 25 R CB -0.652 29.673 30.300 0.042 0.000 0.854 25 R HN 0.256 nan 8.270 nan 0.000 0.436 26 L N 0.542 121.775 121.223 0.015 0.000 1.943 26 L HA -0.187 4.153 4.340 0.000 0.000 0.215 26 L C 2.141 179.015 176.870 0.006 0.000 1.074 26 L CA 1.719 56.563 54.840 0.008 0.000 0.759 26 L CB -1.128 40.929 42.059 -0.004 0.000 0.888 26 L HN 0.241 nan 8.230 nan 0.000 0.433 27 L N -0.603 120.622 121.223 0.004 0.000 2.211 27 L HA -0.313 4.027 4.340 0.000 0.000 0.216 27 L C 2.542 179.416 176.870 0.007 0.000 1.092 27 L CA 1.106 55.949 54.840 0.004 0.000 0.767 27 L CB -0.737 41.326 42.059 0.006 0.000 0.894 27 L HN 0.355 nan 8.230 nan 0.000 0.437 28 K N 0.115 120.521 120.400 0.010 0.000 2.113 28 K HA -0.190 4.130 4.320 0.000 0.000 0.208 28 K C 2.323 178.928 176.600 0.007 0.000 1.047 28 K CA 1.831 58.124 56.287 0.010 0.000 0.928 28 K CB -0.436 32.071 32.500 0.013 0.000 0.716 28 K HN 0.534 nan 8.250 nan 0.000 0.446 29 S N -0.178 115.526 115.700 0.007 0.000 2.419 29 S HA -0.089 4.382 4.470 0.000 0.000 0.233 29 S C 1.632 176.234 174.600 0.004 0.000 1.016 29 S CA 1.305 59.508 58.200 0.005 0.000 0.974 29 S CB -0.477 62.727 63.200 0.006 0.000 0.786 29 S HN 0.480 nan 8.310 nan 0.000 0.492 30 G N 0.864 109.666 108.800 0.003 0.000 2.148 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 30 G C 0.027 174.928 174.900 0.001 0.000 0.981 30 G CA 0.667 45.768 45.100 0.002 0.000 0.670 30 G HN 0.667 nan 8.290 nan 0.000 0.528 31 K N 0.037 120.437 120.400 0.002 0.000 2.267 31 K HA 0.589 4.910 4.320 0.000 0.000 0.236 31 K C -2.526 174.073 176.600 -0.001 0.000 1.030 31 K CA -2.064 54.223 56.287 0.001 0.000 0.930 31 K CB 0.881 33.382 32.500 0.002 0.000 1.182 31 K HN -0.020 nan 8.250 nan 0.000 0.474 32 P HA 0.214 nan 4.420 nan 0.000 0.276 32 P C -0.984 176.312 177.300 -0.006 0.000 1.244 32 P CA -0.327 62.769 63.100 -0.005 0.000 0.801 32 P CB 0.707 32.403 31.700 -0.007 0.000 1.006 33 R N 1.087 121.581 120.500 -0.010 0.000 2.540 33 R HA 0.502 4.842 4.340 0.000 0.000 0.287 33 R C -0.655 175.635 176.300 -0.016 0.000 0.980 33 R CA -0.945 55.148 56.100 -0.012 0.000 0.966 33 R CB 0.740 31.029 30.300 -0.017 0.000 1.106 33 R HN 0.319 nan 8.270 nan 0.000 0.480 34 L N 3.687 124.900 121.223 -0.016 0.000 2.417 34 L HA 0.242 4.582 4.340 0.000 0.000 0.258 34 L C -0.964 175.888 176.870 -0.030 0.000 1.088 34 L CA -0.391 54.435 54.840 -0.023 0.000 0.975 34 L CB 1.146 43.192 42.059 -0.021 0.000 1.341 34 L HN 0.298 nan 8.230 nan 0.000 0.431 35 V N 4.483 124.377 119.914 -0.034 0.000 2.434 35 V HA 0.294 4.414 4.120 0.000 0.000 0.281 35 V C 0.955 177.019 176.094 -0.050 0.000 1.005 35 V CA 0.337 62.612 62.300 -0.042 0.000 1.089 35 V CB 0.045 31.845 31.823 -0.039 0.000 0.978 35 V HN 0.841 nan 8.190 nan 0.000 0.474 36 A N 7.812 130.598 122.820 -0.057 0.000 2.256 36 A HA 0.794 5.114 4.320 0.000 0.000 0.317 36 A C -0.040 177.499 177.584 -0.075 0.000 1.318 36 A CA -0.718 51.277 52.037 -0.069 0.000 0.894 36 A CB 0.389 19.343 19.000 -0.076 0.000 1.165 36 A HN 0.658 nan 8.150 nan 0.000 0.525 37 R N 1.806 122.261 120.500 -0.074 0.000 2.750 37 R HA 0.594 4.934 4.340 0.000 0.000 0.281 37 R C -0.761 175.494 176.300 -0.075 0.000 0.972 37 R CA -0.478 55.580 56.100 -0.070 0.000 0.912 37 R CB 2.193 32.457 30.300 -0.060 0.000 1.187 37 R HN 0.814 nan 8.270 nan 0.000 0.464 38 K N 0.013 120.377 120.400 -0.060 0.000 2.352 38 K HA 0.645 4.965 4.320 0.000 0.000 0.240 38 K C -0.486 176.097 176.600 -0.027 0.000 1.017 38 K CA -0.766 55.492 56.287 -0.049 0.000 0.851 38 K CB 2.175 34.649 32.500 -0.043 0.000 1.261 38 K HN 0.435 nan 8.250 nan 0.000 0.451 39 S N -0.571 115.124 115.700 -0.009 0.000 2.579 39 S HA 0.210 4.680 4.470 0.000 0.000 0.272 39 S C 0.070 174.672 174.600 0.004 0.000 1.141 39 S CA -0.711 57.497 58.200 0.014 0.000 0.843 39 S CB 1.143 64.380 63.200 0.061 0.000 1.122 39 S HN 0.655 nan 8.310 nan 0.000 0.468 40 N N 1.689 120.390 118.700 0.002 0.000 2.137 40 N HA -0.066 4.674 4.740 0.000 0.000 0.190 40 N C 0.996 176.482 175.510 -0.041 0.000 1.017 40 N CA 1.432 54.475 53.050 -0.012 0.000 0.859 40 N CB -0.092 38.391 38.487 -0.008 0.000 1.002 40 N HN 0.547 nan 8.380 nan 0.000 0.428 41 K N -1.355 119.001 120.400 -0.073 0.000 2.367 41 K HA 0.127 4.447 4.320 0.000 0.000 0.195 41 K C 0.257 176.650 176.600 -0.345 0.000 1.060 41 K CA 0.182 56.342 56.287 -0.212 0.000 1.022 41 K CB 0.696 33.023 32.500 -0.289 0.000 0.894 41 K HN 0.206 nan 8.250 nan 0.000 0.540 42 H N -0.898 118.175 119.070 0.005 0.000 3.024 42 H HA 0.491 5.047 4.556 0.000 0.000 0.305 42 H C -1.001 174.258 175.328 -0.116 0.000 1.506 42 H CA -0.805 55.217 56.048 -0.043 0.000 1.324 42 H CB 1.886 31.617 29.762 -0.052 0.000 1.925 42 H HN -0.333 nan 8.280 nan 0.000 0.661 43 V N 1.065 120.953 119.914 -0.045 0.000 2.752 43 V HA 0.246 4.367 4.120 0.000 0.000 0.302 43 V C -0.576 175.371 176.094 -0.246 0.000 1.133 43 V CA -0.670 61.558 62.300 -0.120 0.000 0.919 43 V CB 2.794 34.581 31.823 -0.060 0.000 1.026 43 V HN 0.650 nan 8.190 nan 0.000 0.429 44 R N 3.938 124.303 120.500 -0.225 0.000 2.637 44 R HA 0.897 5.237 4.340 0.000 0.000 0.291 44 R C -0.753 175.481 176.300 -0.110 0.000 0.963 44 R CA -0.224 55.753 56.100 -0.204 0.000 0.901 44 R CB 2.013 32.201 30.300 -0.187 0.000 1.160 44 R HN 0.842 nan 8.270 nan 0.000 0.457 45 A N 4.241 127.012 122.820 -0.082 0.000 2.466 45 A HA 0.345 4.665 4.320 0.000 0.000 0.291 45 A C -1.146 176.411 177.584 -0.047 0.000 1.234 45 A CA -0.714 51.284 52.037 -0.065 0.000 0.752 45 A CB 1.211 20.166 19.000 -0.074 0.000 1.153 45 A HN 0.792 nan 8.150 nan 0.000 0.458 46 Q N 0.948 120.724 119.800 -0.040 0.000 2.204 46 Q HA 0.655 4.995 4.340 0.000 0.000 0.254 46 Q C -0.969 175.014 176.000 -0.029 0.000 0.981 46 Q CA -0.636 55.151 55.803 -0.028 0.000 0.897 46 Q CB 2.331 31.056 28.738 -0.023 0.000 1.273 46 Q HN 0.666 nan 8.270 nan 0.000 0.464 47 L N 2.313 123.523 121.223 -0.022 0.000 2.417 47 L HA 0.409 4.749 4.340 0.000 0.000 0.259 47 L C -1.155 175.706 176.870 -0.016 0.000 1.023 47 L CA -0.570 54.258 54.840 -0.020 0.000 0.901 47 L CB 1.342 43.389 42.059 -0.020 0.000 1.227 47 L HN 0.406 nan 8.230 nan 0.000 0.454 48 V N 1.704 121.608 119.914 -0.016 0.000 2.743 48 V HA 0.527 4.647 4.120 0.000 0.000 0.301 48 V C 0.402 176.489 176.094 -0.011 0.000 1.057 48 V CA -0.221 62.071 62.300 -0.014 0.000 1.006 48 V CB 1.917 33.729 31.823 -0.017 0.000 1.024 48 V HN 0.633 nan 8.190 nan 0.000 0.473 49 T N 2.237 116.786 114.554 -0.008 0.000 2.888 49 T HA 0.624 4.974 4.350 0.000 0.000 0.288 49 T C -1.354 173.344 174.700 -0.004 0.000 1.063 49 T CA -0.508 61.589 62.100 -0.005 0.000 1.010 49 T CB 1.436 70.302 68.868 -0.004 0.000 1.214 49 T HN 0.345 nan 8.240 nan 0.000 0.533 50 L N 2.136 123.358 121.223 -0.001 0.000 2.276 50 L HA 0.742 5.082 4.340 0.000 0.000 0.286 50 L C 0.481 177.352 176.870 0.003 0.000 1.061 50 L CA 0.311 55.152 54.840 0.001 0.000 0.807 50 L CB 0.666 42.726 42.059 0.003 0.000 1.177 50 L HN 0.785 nan 8.230 nan 0.000 0.429 51 G N 3.830 112.632 108.800 0.004 0.000 2.569 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.300 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.300 51 G C -2.167 172.737 174.900 0.007 0.000 1.269 51 G CA -0.951 44.152 45.100 0.005 0.000 0.959 51 G HN 0.500 nan 8.290 nan 0.000 0.478 52 P HA -0.077 nan 4.420 nan 0.000 0.217 52 P C 0.913 178.218 177.300 0.007 0.000 1.148 52 P CA 1.100 64.204 63.100 0.006 0.000 0.828 52 P CB 0.350 32.053 31.700 0.004 0.000 0.783 53 N N -1.746 116.959 118.700 0.008 0.000 2.170 53 N HA 0.290 5.030 4.740 0.000 0.000 0.222 53 N C 0.635 176.153 175.510 0.013 0.000 1.218 53 N CA 0.627 53.683 53.050 0.010 0.000 0.889 53 N CB 1.614 40.106 38.487 0.008 0.000 1.083 53 N HN 0.140 nan 8.380 nan 0.000 0.520 54 G N 0.320 109.127 108.800 0.013 0.000 2.333 54 G HA2 -0.082 3.879 3.960 0.000 0.000 0.330 54 G HA3 -0.082 3.879 3.960 0.000 0.000 0.330 54 G C -1.597 173.308 174.900 0.009 0.000 1.465 54 G CA -0.927 44.182 45.100 0.014 0.000 0.996 54 G HN -0.083 nan 8.290 nan 0.000 0.655 55 D N 0.149 120.552 120.400 0.006 0.000 2.383 55 D HA 0.281 4.921 4.640 0.000 0.000 0.233 55 D C -0.292 176.008 176.300 -0.000 0.000 1.233 55 D CA 0.783 54.783 54.000 -0.000 0.000 0.881 55 D CB 0.532 41.328 40.800 -0.007 0.000 1.212 55 D HN 0.338 nan 8.370 nan 0.000 0.467 56 D N 0.073 120.472 120.400 -0.002 0.000 2.788 56 D HA 0.198 4.838 4.640 0.000 0.000 0.247 56 D C -0.709 175.589 176.300 -0.004 0.000 1.236 56 D CA -0.363 53.636 54.000 -0.002 0.000 0.898 56 D CB 1.603 42.402 40.800 -0.001 0.000 1.401 56 D HN 0.004 nan 8.370 nan 0.000 0.549 57 T N 2.629 117.181 114.554 -0.004 0.000 2.728 57 T HA 0.182 4.532 4.350 0.000 0.000 0.296 57 T C 1.433 176.131 174.700 -0.004 0.000 0.940 57 T CA -0.371 61.726 62.100 -0.005 0.000 1.013 57 T CB 1.032 69.898 68.868 -0.004 0.000 0.912 57 T HN 0.096 nan 8.240 nan 0.000 0.484 58 L N 2.335 123.555 121.223 -0.005 0.000 2.298 58 L HA 0.491 4.831 4.340 0.000 0.000 0.209 58 L C 1.204 178.072 176.870 -0.004 0.000 1.084 58 L CA 0.629 55.467 54.840 -0.004 0.000 0.816 58 L CB -0.388 41.668 42.059 -0.005 0.000 0.967 58 L HN 0.746 nan 8.230 nan 0.000 0.460 59 A N -1.399 121.417 122.820 -0.007 0.000 2.549 59 A HA 0.806 5.126 4.320 0.000 0.000 0.297 59 A C -0.609 176.969 177.584 -0.010 0.000 1.061 59 A CA 0.069 52.101 52.037 -0.007 0.000 0.690 59 A CB 1.492 20.485 19.000 -0.012 0.000 1.287 59 A HN 0.046 nan 8.150 nan 0.000 0.402 60 S N -0.439 115.258 115.700 -0.006 0.000 2.615 60 S HA 0.949 5.419 4.470 0.000 0.000 0.269 60 S C -0.764 173.835 174.600 -0.003 0.000 1.161 60 S CA -0.186 58.010 58.200 -0.006 0.000 0.817 60 S CB 1.449 64.652 63.200 0.005 0.000 1.131 60 S HN 2.544 nan 8.310 nan 0.000 0.467 61 A N 1.228 124.046 122.820 -0.003 0.000 2.491 61 A HA 0.694 5.014 4.320 0.000 0.000 0.293 61 A C -1.475 176.121 177.584 0.020 0.000 1.047 61 A CA -0.495 51.543 52.037 0.001 0.000 0.735 61 A CB 1.131 20.103 19.000 -0.046 0.000 1.281 61 A HN 0.957 nan 8.150 nan 0.000 0.398 62 H N 2.037 121.071 119.070 -0.059 0.000 2.469 62 H HA 0.424 4.980 4.556 0.000 0.000 0.342 62 H C 1.347 176.629 175.328 -0.078 0.000 1.115 62 H CA 0.389 56.389 56.048 -0.081 0.000 1.204 62 H CB 2.285 31.979 29.762 -0.113 0.000 1.492 62 H HN 0.812 nan 8.280 nan 0.000 0.499 63 S N 2.305 117.987 115.700 -0.030 0.000 2.465 63 S HA -0.207 4.263 4.470 0.000 0.000 0.241 63 S C 1.948 176.693 174.600 0.242 0.000 1.000 63 S CA 1.347 59.596 58.200 0.082 0.000 0.964 63 S CB -0.273 63.002 63.200 0.126 0.000 0.763 63 S HN 0.636 nan 8.310 nan 0.000 0.512 64 S N 3.348 119.246 115.700 0.329 0.000 2.335 64 S HA -0.173 4.297 4.470 0.000 0.000 0.217 64 S C 1.534 176.204 174.600 0.116 0.000 1.032 64 S CA 0.991 59.264 58.200 0.122 0.000 0.985 64 S CB -1.132 61.858 63.200 -0.350 0.000 0.896 64 S HN 0.783 nan 8.310 nan 0.000 0.445 65 D N 1.094 121.536 120.400 0.069 0.000 2.403 65 D HA -0.008 4.632 4.640 0.000 0.000 0.260 65 D C 1.343 177.766 176.300 0.205 0.000 1.243 65 D CA 0.034 54.099 54.000 0.108 0.000 0.918 65 D CB -0.018 40.833 40.800 0.085 0.000 0.939 65 D HN 0.381 nan 8.370 nan 0.000 0.507 66 L N 0.585 121.911 121.223 0.172 0.000 2.298 66 L HA 0.221 4.561 4.340 0.000 0.000 0.209 66 L C 2.402 179.456 176.870 0.306 0.000 1.084 66 L CA 0.871 55.789 54.840 0.131 0.000 0.816 66 L CB -0.328 41.664 42.059 -0.111 0.000 0.967 66 L HN 0.095 nan 8.230 nan 0.000 0.460 67 A N -0.871 122.143 122.820 0.323 0.000 2.015 67 A HA -0.226 4.094 4.320 0.000 0.000 0.219 67 A C 2.173 179.897 177.584 0.233 0.000 1.163 67 A CA 1.400 53.629 52.037 0.320 0.000 0.646 67 A CB -0.641 18.494 19.000 0.225 0.000 0.806 67 A HN 0.557 nan 8.150 nan 0.000 0.448 68 E N -1.576 118.739 120.200 0.193 0.000 2.393 68 E HA -0.213 4.137 4.350 0.000 0.000 0.201 68 E C 0.320 176.860 176.600 -0.102 0.000 1.025 68 E CA 1.077 57.495 56.400 0.031 0.000 0.856 68 E CB -0.132 29.564 29.700 -0.008 0.000 0.771 68 E HN 0.799 nan 8.360 nan 0.000 0.526 69 Y N -1.672 118.688 120.300 0.100 0.000 2.557 69 Y HA 0.348 4.898 4.550 0.000 0.000 0.247 69 Y C 1.132 177.122 175.900 0.151 0.000 1.164 69 Y CA 0.194 58.355 58.100 0.101 0.000 1.218 69 Y CB 1.791 40.297 38.460 0.078 0.000 1.210 69 Y HN 0.125 nan 8.280 nan 0.000 0.529 70 G N -1.265 107.720 108.800 0.307 0.000 2.164 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.154 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.154 70 G C -0.243 174.911 174.900 0.423 0.000 1.014 70 G CA -0.685 44.603 45.100 0.312 0.000 0.683 70 G HN 0.306 nan 8.290 nan 0.000 0.500 71 W N 1.435 122.798 121.300 0.105 0.000 2.345 71 W HA 0.567 5.227 4.660 0.000 0.000 0.308 71 W C 0.539 177.040 176.519 -0.031 0.000 1.273 71 W CA 0.079 57.398 57.345 -0.044 0.000 1.243 71 W CB 0.903 30.339 29.460 -0.040 0.000 1.260 71 W HN 0.297 nan 8.180 nan 0.000 0.509 72 E N 3.690 123.548 120.200 -0.571 0.000 2.583 72 E HA 0.244 4.594 4.350 0.000 0.000 0.213 72 E C 0.048 175.967 176.600 -1.134 0.000 0.989 72 E CA 0.011 56.092 56.400 -0.531 0.000 0.991 72 E CB 0.565 30.149 29.700 -0.193 0.000 1.040 72 E HN 0.367 nan 8.360 nan 0.000 0.481 73 A N 1.162 123.003 122.820 -1.631 0.000 2.282 73 A HA 0.663 4.983 4.320 0.000 0.000 0.324 73 A C -2.524 174.748 177.584 -0.520 0.000 1.119 73 A CA -1.512 49.756 52.037 -1.282 0.000 0.880 73 A CB 0.352 18.674 19.000 -1.131 0.000 1.294 73 A HN -0.012 nan 8.150 nan 0.000 0.493 74 P HA 0.067 nan 4.420 nan 0.000 0.272 74 P C 0.599 178.040 177.300 0.236 0.000 1.243 74 P CA 1.094 64.153 63.100 -0.068 0.000 0.803 74 P CB 0.337 31.960 31.700 -0.129 0.000 0.974 75 T N -5.124 109.519 114.554 0.147 0.000 3.144 75 T HA 0.288 4.638 4.350 0.000 0.000 0.290 75 T C 0.981 175.735 174.700 0.091 0.000 0.966 75 T CA 0.010 62.236 62.100 0.210 0.000 0.907 75 T CB -0.502 68.531 68.868 0.276 0.000 1.152 75 T HN 0.418 nan 8.240 nan 0.000 0.532 76 G N 2.298 111.122 108.800 0.040 0.000 3.959 76 G HA2 0.466 4.426 3.960 0.000 0.000 0.298 76 G HA3 0.466 4.426 3.960 0.000 0.000 0.298 76 G C -0.284 174.652 174.900 0.060 0.000 1.211 76 G CA -0.744 44.367 45.100 0.020 0.000 1.001 76 G HN 0.655 nan 8.290 nan 0.000 0.561 77 N N -1.724 117.037 118.700 0.102 0.000 2.629 77 N HA 0.419 5.159 4.740 0.000 0.000 0.279 77 N C 1.246 176.824 175.510 0.113 0.000 1.344 77 N CA -1.074 52.055 53.050 0.131 0.000 0.789 77 N CB 0.781 39.380 38.487 0.186 0.000 1.508 77 N HN -0.252 nan 8.380 nan 0.000 0.516 78 M N -0.563 119.112 119.600 0.124 0.000 2.226 78 M HA -0.106 4.374 4.480 0.000 0.000 0.257 78 M C -0.851 175.461 176.300 0.020 0.000 1.070 78 M CA 2.257 57.593 55.300 0.060 0.000 1.087 78 M CB -2.526 30.090 32.600 0.027 0.000 1.278 78 M HN 0.544 nan 8.290 nan 0.000 0.426 79 P HA -0.097 nan 4.420 nan 0.000 0.215 79 P C 1.918 179.234 177.300 0.027 0.000 1.153 79 P CA 1.656 64.641 63.100 -0.192 0.000 0.853 79 P CB -0.126 31.458 31.700 -0.194 0.000 0.788 80 S N -0.871 114.844 115.700 0.026 0.000 2.359 80 S HA -0.258 4.212 4.470 0.000 0.000 0.222 80 S C 1.992 176.551 174.600 -0.067 0.000 1.038 80 S CA 1.765 59.901 58.200 -0.107 0.000 1.051 80 S CB -1.161 62.074 63.200 0.058 0.000 0.944 80 S HN 0.094 nan 8.310 nan 0.000 0.433 81 A N 0.167 122.996 122.820 0.016 0.000 1.883 81 A HA -0.126 4.194 4.320 0.000 0.000 0.217 81 A C 1.986 179.604 177.584 0.057 0.000 1.186 81 A CA 1.941 53.988 52.037 0.017 0.000 0.624 81 A CB -1.378 17.637 19.000 0.024 0.000 0.822 81 A HN 0.791 nan 8.150 nan 0.000 0.444 82 Y N 0.681 120.988 120.300 0.012 0.000 2.030 82 Y HA -0.298 4.252 4.550 0.000 0.000 0.274 82 Y C 2.073 177.993 175.900 0.035 0.000 1.153 82 Y CA 2.258 60.404 58.100 0.078 0.000 1.115 82 Y CB -0.420 38.166 38.460 0.210 0.000 0.969 82 Y HN 0.239 nan 8.280 nan 0.000 0.488 83 L N -0.396 121.128 121.223 0.503 0.000 2.043 83 L HA -0.299 4.041 4.340 0.000 0.000 0.212 83 L C 2.390 179.230 176.870 -0.050 0.000 1.075 83 L CA 1.993 56.954 54.840 0.202 0.000 0.752 83 L CB -1.202 40.800 42.059 -0.095 0.000 0.891 83 L HN 0.287 nan 8.230 nan 0.000 0.432 84 T N -0.242 114.256 114.554 -0.094 0.000 2.759 84 T HA -0.138 4.212 4.350 0.000 0.000 0.269 84 T C 1.893 176.526 174.700 -0.112 0.000 1.042 84 T CA 1.320 63.351 62.100 -0.115 0.000 1.140 84 T CB -0.634 68.173 68.868 -0.102 0.000 0.864 84 T HN 0.601 nan 8.240 nan 0.000 0.455 85 G N 1.548 110.273 108.800 -0.124 0.000 2.433 85 G HA2 -0.149 3.812 3.960 0.000 0.000 0.216 85 G HA3 -0.149 3.812 3.960 0.000 0.000 0.216 85 G C 1.515 176.304 174.900 -0.184 0.000 1.186 85 G CA 0.875 45.877 45.100 -0.164 0.000 0.779 85 G HN 0.441 nan 8.290 nan 0.000 0.543 86 L N 0.238 121.326 121.223 -0.225 0.000 2.046 86 L HA 0.074 4.414 4.340 0.000 0.000 0.208 86 L C 2.512 179.310 176.870 -0.120 0.000 1.077 86 L CA 1.693 56.431 54.840 -0.170 0.000 0.747 86 L CB -0.624 41.388 42.059 -0.078 0.000 0.896 86 L HN 0.192 nan 8.230 nan 0.000 0.432 87 L N 0.079 121.222 121.223 -0.133 0.000 2.046 87 L HA -0.083 4.257 4.340 0.000 0.000 0.208 87 L C 2.463 179.266 176.870 -0.112 0.000 1.077 87 L CA 2.158 56.901 54.840 -0.161 0.000 0.747 87 L CB -1.137 40.790 42.059 -0.220 0.000 0.896 87 L HN 0.293 nan 8.230 nan 0.000 0.432 88 A N -0.574 122.189 122.820 -0.095 0.000 1.898 88 A HA 0.015 4.335 4.320 0.000 0.000 0.216 88 A C 2.353 179.899 177.584 -0.063 0.000 1.181 88 A CA 1.285 53.282 52.037 -0.066 0.000 0.620 88 A CB -1.579 17.383 19.000 -0.063 0.000 0.819 88 A HN 0.528 nan 8.150 nan 0.000 0.442 89 G N 0.367 109.119 108.800 -0.081 0.000 2.529 89 G HA2 -0.270 3.691 3.960 0.000 0.000 0.219 89 G HA3 -0.270 3.691 3.960 0.000 0.000 0.219 89 G C 1.551 176.419 174.900 -0.054 0.000 1.177 89 G CA 1.285 46.341 45.100 -0.073 0.000 0.773 89 G HN 0.454 nan 8.290 nan 0.000 0.573 90 L N -0.408 120.781 121.223 -0.057 0.000 2.017 90 L HA -0.056 4.284 4.340 0.000 0.000 0.208 90 L C 3.119 179.974 176.870 -0.025 0.000 1.073 90 L CA 1.301 56.117 54.840 -0.040 0.000 0.745 90 L CB -0.445 41.587 42.059 -0.045 0.000 0.894 90 L HN 0.120 nan 8.230 nan 0.000 0.432 91 R N 0.005 120.489 120.500 -0.026 0.000 2.152 91 R HA -0.130 4.210 4.340 0.000 0.000 0.232 91 R C 2.424 178.718 176.300 -0.011 0.000 1.117 91 R CA 1.121 57.215 56.100 -0.010 0.000 0.981 91 R CB -0.454 29.843 30.300 -0.005 0.000 0.870 91 R HN 0.404 nan 8.270 nan 0.000 0.451 92 A N 0.889 123.697 122.820 -0.020 0.000 1.855 92 A HA -0.188 4.132 4.320 0.000 0.000 0.215 92 A C 2.021 179.597 177.584 -0.015 0.000 1.191 92 A CA 1.008 53.033 52.037 -0.019 0.000 0.613 92 A CB -0.355 18.629 19.000 -0.027 0.000 0.829 92 A HN 0.170 nan 8.150 nan 0.000 0.442 93 Q N -0.399 119.390 119.800 -0.017 0.000 2.029 93 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 93 Q C 2.017 178.013 176.000 -0.007 0.000 0.999 93 Q CA 1.769 57.564 55.803 -0.013 0.000 0.857 93 Q CB -0.534 28.195 28.738 -0.014 0.000 0.926 93 Q HN 0.626 nan 8.270 nan 0.000 0.415 94 E N 0.305 120.502 120.200 -0.005 0.000 2.114 94 E HA -0.194 4.156 4.350 0.000 0.000 0.199 94 E C 1.804 178.404 176.600 0.000 0.000 1.008 94 E CA 1.327 57.728 56.400 0.001 0.000 0.810 94 E CB -0.322 29.381 29.700 0.005 0.000 0.739 94 E HN 0.387 nan 8.360 nan 0.000 0.456 95 A N -0.384 122.435 122.820 -0.002 0.000 2.125 95 A HA 0.019 4.340 4.320 0.000 0.000 0.219 95 A C 1.802 179.385 177.584 -0.002 0.000 1.156 95 A CA 1.820 53.856 52.037 -0.002 0.000 0.671 95 A CB -0.344 18.654 19.000 -0.003 0.000 0.794 95 A HN 0.375 nan 8.150 nan 0.000 0.459 96 G N -2.466 106.332 108.800 -0.003 0.000 2.144 96 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 96 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 96 G C 0.043 174.941 174.900 -0.004 0.000 0.988 96 G CA -0.011 45.087 45.100 -0.003 0.000 0.659 96 G HN 0.821 nan 8.290 nan 0.000 0.522 97 V N 0.663 120.573 119.914 -0.006 0.000 2.498 97 V HA 0.449 4.569 4.120 0.000 0.000 0.279 97 V C 1.074 177.163 176.094 -0.009 0.000 1.048 97 V CA 0.307 62.603 62.300 -0.008 0.000 0.967 97 V CB 1.530 33.347 31.823 -0.010 0.000 0.988 97 V HN 0.419 nan 8.190 nan 0.000 0.473 98 E N 2.645 122.841 120.200 -0.007 0.000 2.421 98 E HA 0.149 4.499 4.350 0.000 0.000 0.209 98 E C 0.185 176.782 176.600 -0.005 0.000 0.871 98 E CA 0.108 56.504 56.400 -0.007 0.000 1.064 98 E CB 1.071 30.769 29.700 -0.004 0.000 1.075 98 E HN 0.923 nan 8.360 nan 0.000 0.513 99 E N 0.245 120.443 120.200 -0.004 0.000 2.408 99 E HA 0.781 5.131 4.350 0.000 0.000 0.275 99 E C -1.148 175.452 176.600 -0.001 0.000 0.935 99 E CA -1.130 55.270 56.400 0.000 0.000 0.775 99 E CB 2.539 32.241 29.700 0.004 0.000 1.277 99 E HN 0.006 nan 8.360 nan 0.000 0.455 100 A N 0.749 123.571 122.820 0.003 0.000 2.564 100 A HA 0.609 4.929 4.320 0.000 0.000 0.291 100 A C -1.617 175.974 177.584 0.011 0.000 1.102 100 A CA -0.661 51.377 52.037 0.003 0.000 0.660 100 A CB 1.517 20.514 19.000 -0.005 0.000 1.283 100 A HN 0.354 nan 8.150 nan 0.000 0.430 101 V N 0.525 120.445 119.914 0.010 0.000 2.680 101 V HA 0.523 4.643 4.120 0.000 0.000 0.309 101 V C -0.611 175.494 176.094 0.018 0.000 1.052 101 V CA -0.582 61.730 62.300 0.020 0.000 0.908 101 V CB 1.654 33.487 31.823 0.017 0.000 1.001 101 V HN 0.899 nan 8.190 nan 0.000 0.431 102 L N 3.930 125.174 121.223 0.035 0.000 2.385 102 L HA 0.416 4.756 4.340 0.000 0.000 0.281 102 L C -0.186 176.694 176.870 0.017 0.000 1.106 102 L CA 0.469 55.328 54.840 0.032 0.000 0.856 102 L CB 0.330 42.434 42.059 0.074 0.000 1.186 102 L HN 0.707 nan 8.230 nan 0.000 0.453 103 D N 4.995 125.390 120.400 -0.009 0.000 2.232 103 D HA 0.191 4.831 4.640 0.000 0.000 0.242 103 D C 0.516 176.791 176.300 -0.042 0.000 1.093 103 D CA -0.283 53.703 54.000 -0.024 0.000 0.845 103 D CB 0.999 41.779 40.800 -0.034 0.000 1.124 103 D HN 0.612 nan 8.370 nan 0.000 0.467 104 I N 1.291 121.828 120.570 -0.054 0.000 3.816 104 I HA 0.460 4.630 4.170 0.000 0.000 0.334 104 I C 0.964 177.034 176.117 -0.080 0.000 1.551 104 I CA -0.460 60.788 61.300 -0.087 0.000 1.153 104 I CB 0.022 37.939 38.000 -0.138 0.000 1.197 104 I HN 0.455 nan 8.210 nan 0.000 0.439 105 G N 2.673 111.433 108.800 -0.066 0.000 2.582 105 G HA2 -0.334 3.626 3.960 0.000 0.000 0.300 105 G HA3 -0.334 3.626 3.960 0.000 0.000 0.300 105 G C 0.281 175.147 174.900 -0.057 0.000 1.300 105 G CA 0.529 45.591 45.100 -0.064 0.000 0.959 105 G HN 0.448 nan 8.290 nan 0.000 0.548 106 L N 1.268 122.461 121.223 -0.050 0.000 2.693 106 L HA 0.158 4.498 4.340 0.000 0.000 0.242 106 L C 1.271 178.114 176.870 -0.045 0.000 1.157 106 L CA -0.025 54.792 54.840 -0.039 0.000 0.929 106 L CB -1.003 41.039 42.059 -0.028 0.000 1.103 106 L HN 0.339 nan 8.230 nan 0.000 0.430 107 N N -1.128 117.534 118.700 -0.064 0.000 2.445 107 N HA 0.190 4.930 4.740 0.000 0.000 0.264 107 N C -0.107 175.351 175.510 -0.086 0.000 1.227 107 N CA -0.140 52.861 53.050 -0.082 0.000 0.963 107 N CB 0.773 39.191 38.487 -0.115 0.000 1.188 107 N HN -0.045 nan 8.380 nan 0.000 0.491 108 S N 0.715 116.360 115.700 -0.093 0.000 2.508 108 S HA 0.297 4.767 4.470 0.000 0.000 0.284 108 S C -2.209 172.312 174.600 -0.132 0.000 1.192 108 S CA -1.024 57.129 58.200 -0.079 0.000 1.070 108 S CB 1.281 64.453 63.200 -0.047 0.000 1.004 108 S HN 0.389 nan 8.310 nan 0.000 0.493 109 P HA 0.141 nan 4.420 nan 0.000 0.237 109 P C -0.562 176.796 177.300 0.095 0.000 1.723 109 P CA -0.003 63.059 63.100 -0.063 0.000 0.882 109 P CB -0.527 31.239 31.700 0.110 0.000 1.810 110 T N 2.497 117.053 114.554 0.003 0.000 2.901 110 T HA 0.173 4.523 4.350 0.000 0.000 0.301 110 T C -2.241 172.605 174.700 0.244 0.000 1.012 110 T CA -1.066 61.087 62.100 0.089 0.000 1.135 110 T CB 0.021 68.900 68.868 0.018 0.000 0.936 110 T HN 0.015 nan 8.240 nan 0.000 0.539 111 P HA 0.208 nan 4.420 nan 0.000 0.268 111 P C 0.955 178.378 177.300 0.205 0.000 1.204 111 P CA 0.583 63.837 63.100 0.257 0.000 0.768 111 P CB 0.344 32.108 31.700 0.106 0.000 0.842 112 G N 1.647 110.598 108.800 0.251 0.000 2.155 112 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 112 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 112 G C 0.512 175.485 174.900 0.122 0.000 0.983 112 G CA 0.149 45.340 45.100 0.151 0.000 0.676 112 G HN 0.553 nan 8.290 nan 0.000 0.528 113 S N -0.721 115.075 115.700 0.159 0.000 2.617 113 S HA 0.350 4.820 4.470 0.000 0.000 0.259 113 S C 1.611 176.217 174.600 0.011 0.000 1.301 113 S CA 0.286 58.492 58.200 0.010 0.000 0.984 113 S CB 0.919 64.044 63.200 -0.125 0.000 0.954 113 S HN 0.428 nan 8.310 nan 0.000 0.572 114 K N 0.668 121.048 120.400 -0.034 0.000 2.288 114 K HA -0.056 4.264 4.320 0.000 0.000 0.201 114 K C 1.885 178.462 176.600 -0.038 0.000 1.048 114 K CA 0.991 57.270 56.287 -0.013 0.000 0.956 114 K CB -0.407 32.083 32.500 -0.016 0.000 0.746 114 K HN 0.539 nan 8.250 nan 0.000 0.461 115 V N -1.695 118.140 119.914 -0.132 0.000 2.548 115 V HA -0.139 3.982 4.120 0.000 0.000 0.249 115 V C 1.870 177.911 176.094 -0.088 0.000 1.055 115 V CA 1.271 63.470 62.300 -0.169 0.000 1.065 115 V CB -0.910 30.737 31.823 -0.294 0.000 0.681 115 V HN 0.134 nan 8.190 nan 0.000 0.462 116 F N 1.057 120.999 119.950 -0.012 0.000 2.367 116 F HA 0.185 4.713 4.527 0.000 0.000 0.298 116 F C 2.713 178.506 175.800 -0.012 0.000 1.094 116 F CA 0.676 58.670 58.000 -0.011 0.000 1.409 116 F CB -0.245 38.758 39.000 0.005 0.000 1.064 116 F HN 0.229 nan 8.300 nan 0.000 0.528 117 A N 1.084 124.014 122.820 0.183 0.000 1.858 117 A HA -0.179 4.141 4.320 0.000 0.000 0.216 117 A C 2.106 179.709 177.584 0.031 0.000 1.190 117 A CA 1.515 53.641 52.037 0.149 0.000 0.617 117 A CB -1.039 18.045 19.000 0.139 0.000 0.827 117 A HN 0.356 nan 8.150 nan 0.000 0.443 118 I N -0.352 120.215 120.570 -0.005 0.000 2.248 118 I HA -0.344 3.826 4.170 0.000 0.000 0.248 118 I C 2.844 178.897 176.117 -0.106 0.000 1.107 118 I CA 2.022 63.277 61.300 -0.076 0.000 1.373 118 I CB -0.497 37.465 38.000 -0.063 0.000 1.055 118 I HN 0.610 nan 8.210 nan 0.000 0.418 119 Q N 1.295 121.075 119.800 -0.033 0.000 2.046 119 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 119 Q C 2.191 178.115 176.000 -0.126 0.000 0.975 119 Q CA 1.758 57.539 55.803 -0.037 0.000 0.836 119 Q CB -0.131 28.654 28.738 0.078 0.000 0.896 119 Q HN 0.460 nan 8.270 nan 0.000 0.428 120 E N -0.795 119.340 120.200 -0.109 0.000 2.118 120 E HA -0.190 4.161 4.350 0.000 0.000 0.195 120 E C 1.768 178.161 176.600 -0.345 0.000 0.992 120 E CA 1.147 57.450 56.400 -0.162 0.000 0.804 120 E CB -0.240 29.468 29.700 0.014 0.000 0.741 120 E HN 0.573 nan 8.360 nan 0.000 0.458 121 G N 0.557 108.984 108.800 -0.621 0.000 2.404 121 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 121 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 121 G C 1.644 176.295 174.900 -0.416 0.000 1.189 121 G CA 0.782 45.313 45.100 -0.948 0.000 0.789 121 G HN 0.380 nan 8.290 nan 0.000 0.533 122 A N 0.518 123.170 122.820 -0.279 0.000 2.024 122 A HA 0.050 4.370 4.320 0.000 0.000 0.220 122 A C 2.364 179.861 177.584 -0.144 0.000 1.164 122 A CA 1.140 53.075 52.037 -0.170 0.000 0.643 122 A CB -0.308 18.619 19.000 -0.123 0.000 0.806 122 A HN 0.411 nan 8.150 nan 0.000 0.451 123 I N -0.303 120.163 120.570 -0.174 0.000 2.163 123 I HA -0.200 3.970 4.170 0.000 0.000 0.240 123 I C 1.810 177.852 176.117 -0.124 0.000 1.081 123 I CA 1.453 62.659 61.300 -0.157 0.000 1.353 123 I CB -0.544 37.304 38.000 -0.253 0.000 1.054 123 I HN 0.242 nan 8.210 nan 0.000 0.407 124 D N 1.364 121.684 120.400 -0.133 0.000 2.182 124 D HA -0.163 4.477 4.640 0.000 0.000 0.201 124 D C 2.139 178.408 176.300 -0.052 0.000 0.986 124 D CA 1.456 55.413 54.000 -0.072 0.000 0.847 124 D CB -0.147 40.646 40.800 -0.012 0.000 0.942 124 D HN 0.346 nan 8.370 nan 0.000 0.467 125 A N -0.135 122.641 122.820 -0.073 0.000 2.186 125 A HA 0.143 4.463 4.320 0.000 0.000 0.219 125 A C 1.930 179.489 177.584 -0.042 0.000 1.159 125 A CA 1.967 53.971 52.037 -0.055 0.000 0.680 125 A CB -0.206 18.749 19.000 -0.075 0.000 0.787 125 A HN 0.362 nan 8.150 nan 0.000 0.467 126 G N -3.092 105.682 108.800 -0.044 0.000 2.296 126 G HA2 -0.079 3.881 3.960 0.000 0.000 0.188 126 G HA3 -0.079 3.881 3.960 0.000 0.000 0.188 126 G C -0.127 174.755 174.900 -0.029 0.000 1.000 126 G CA -0.046 45.036 45.100 -0.031 0.000 0.672 126 G HN 0.316 nan 8.290 nan 0.000 0.483 127 L N 2.266 123.466 121.223 -0.039 0.000 2.397 127 L HA 0.480 4.820 4.340 0.000 0.000 0.271 127 L C -0.042 176.816 176.870 -0.020 0.000 1.148 127 L CA -0.339 54.483 54.840 -0.030 0.000 0.825 127 L CB 1.124 43.160 42.059 -0.039 0.000 1.117 127 L HN 0.118 nan 8.230 nan 0.000 0.456 128 D N 4.843 125.242 120.400 -0.002 0.000 2.411 128 D HA 0.319 4.959 4.640 0.000 0.000 0.225 128 D C -0.696 175.626 176.300 0.037 0.000 1.156 128 D CA 0.003 54.016 54.000 0.021 0.000 0.874 128 D CB 0.409 41.220 40.800 0.017 0.000 1.034 128 D HN 0.287 nan 8.370 nan 0.000 0.502 129 I N 4.384 124.999 120.570 0.075 0.000 2.447 129 I HA 0.219 4.389 4.170 0.000 0.000 0.287 129 I C -2.284 173.950 176.117 0.195 0.000 1.023 129 I CA -2.210 59.147 61.300 0.095 0.000 1.083 129 I CB 2.353 40.383 38.000 0.050 0.000 1.245 129 I HN 0.003 nan 8.210 nan 0.000 0.434 130 P HA -0.009 nan 4.420 nan 0.000 0.261 130 P C -0.922 176.442 177.300 0.106 0.000 1.173 130 P CA 0.764 63.890 63.100 0.043 0.000 0.760 130 P CB 0.201 31.909 31.700 0.014 0.000 0.783 131 H N 1.213 120.264 119.070 -0.032 0.000 3.110 131 H HA 0.510 5.066 4.556 0.000 0.000 0.277 131 H C -1.436 173.842 175.328 -0.084 0.000 1.571 131 H CA -0.802 55.213 56.048 -0.055 0.000 1.206 131 H CB 1.302 31.028 29.762 -0.059 0.000 1.852 131 H HN 0.239 nan 8.280 nan 0.000 0.629 132 N N 0.672 119.382 118.700 0.018 0.000 2.664 132 N HA 0.044 4.784 4.740 0.000 0.000 0.268 132 N C -0.311 175.172 175.510 -0.046 0.000 1.222 132 N CA -0.222 52.783 53.050 -0.075 0.000 0.805 132 N CB 1.320 39.732 38.487 -0.126 0.000 1.399 132 N HN 0.558 nan 8.380 nan 0.000 0.547 133 D N 1.276 121.706 120.400 0.050 0.000 2.192 133 D HA -0.251 4.389 4.640 0.000 0.000 0.189 133 D C 0.416 176.683 176.300 -0.054 0.000 1.007 133 D CA 1.978 55.986 54.000 0.014 0.000 0.859 133 D CB 0.063 40.878 40.800 0.025 0.000 0.936 133 D HN 0.778 nan 8.370 nan 0.000 0.447 134 D N -0.274 120.089 120.400 -0.063 0.000 2.346 134 D HA -0.012 4.628 4.640 0.000 0.000 0.248 134 D C 0.957 177.198 176.300 -0.099 0.000 1.173 134 D CA -0.013 53.950 54.000 -0.062 0.000 0.878 134 D CB 0.311 41.087 40.800 -0.042 0.000 0.919 134 D HN 0.059 nan 8.370 nan 0.000 0.513 135 V N -0.141 119.655 119.914 -0.195 0.000 3.432 135 V HA 0.253 4.373 4.120 0.000 0.000 0.298 135 V C -0.039 175.851 176.094 -0.339 0.000 1.464 135 V CA -0.240 61.872 62.300 -0.314 0.000 1.046 135 V CB 0.007 31.470 31.823 -0.600 0.000 0.887 135 V HN 0.237 nan 8.190 nan 0.000 0.441 136 L N 0.880 121.994 121.223 -0.182 0.000 2.387 136 L HA 0.750 5.090 4.340 0.000 0.000 0.266 136 L C 0.704 177.602 176.870 0.046 0.000 1.059 136 L CA -0.240 54.579 54.840 -0.035 0.000 0.801 136 L CB 1.223 43.271 42.059 -0.018 0.000 1.223 136 L HN 0.183 nan 8.230 nan 0.000 0.456 137 A N 0.460 123.342 122.820 0.104 0.000 2.332 137 A HA 0.103 4.423 4.320 0.000 0.000 0.258 137 A C 0.520 178.175 177.584 0.119 0.000 1.087 137 A CA -0.407 51.682 52.037 0.086 0.000 0.802 137 A CB 0.099 19.138 19.000 0.065 0.000 1.042 137 A HN 0.866 nan 8.150 nan 0.000 0.489 138 D N 0.634 121.093 120.400 0.098 0.000 2.644 138 D HA -0.128 4.512 4.640 0.000 0.000 0.252 138 D C 0.893 177.357 176.300 0.272 0.000 1.254 138 D CA 0.156 54.240 54.000 0.140 0.000 0.884 138 D CB -0.532 40.322 40.800 0.089 0.000 1.034 138 D HN 0.817 nan 8.370 nan 0.000 0.473 139 W N 0.108 121.417 121.300 0.016 0.000 0.764 139 W HA -0.462 4.198 4.660 0.000 0.000 0.224 139 W C 1.207 177.722 176.519 -0.007 0.000 1.033 139 W CA 1.392 58.752 57.345 0.024 0.000 0.992 139 W CB -1.249 28.236 29.460 0.042 0.000 1.776 139 W HN 0.155 nan 8.180 nan 0.000 0.507 140 Q N 0.378 120.198 119.800 0.033 0.000 2.077 140 Q HA -0.243 4.098 4.340 0.000 0.000 0.206 140 Q C 1.996 177.916 176.000 -0.133 0.000 0.989 140 Q CA 2.404 58.135 55.803 -0.121 0.000 0.853 140 Q CB -0.848 27.884 28.738 -0.009 0.000 0.907 140 Q HN 0.605 nan 8.270 nan 0.000 0.418 141 R N 0.025 120.479 120.500 -0.077 0.000 2.237 141 R HA -0.052 4.288 4.340 0.000 0.000 0.219 141 R C 1.512 177.696 176.300 -0.194 0.000 1.080 141 R CA 1.201 57.216 56.100 -0.141 0.000 0.995 141 R CB 0.181 30.335 30.300 -0.242 0.000 0.875 141 R HN 0.166 nan 8.270 nan 0.000 0.462 142 T N -0.191 114.232 114.554 -0.219 0.000 3.014 142 T HA 0.052 4.402 4.350 0.000 0.000 0.263 142 T C 1.541 175.656 174.700 -0.974 0.000 1.078 142 T CA 0.670 62.573 62.100 -0.329 0.000 1.135 142 T CB 0.056 68.915 68.868 -0.016 0.000 0.895 142 T HN 0.301 nan 8.240 nan 0.000 0.480 143 R N 0.280 120.179 120.500 -1.001 0.000 2.161 143 R HA 0.218 4.558 4.340 0.000 0.000 0.213 143 R C 1.598 177.503 176.300 -0.658 0.000 1.055 143 R CA 0.764 56.117 56.100 -1.245 0.000 0.996 143 R CB 0.223 30.166 30.300 -0.595 0.000 0.901 143 R HN 0.425 nan 8.270 nan 0.000 0.456 144 G N -0.743 107.884 108.800 -0.289 0.000 2.141 144 G HA2 -0.202 3.758 3.960 0.000 0.000 0.164 144 G HA3 -0.202 3.758 3.960 0.000 0.000 0.164 144 G C 0.675 175.540 174.900 -0.059 0.000 1.009 144 G CA 0.052 45.113 45.100 -0.064 0.000 0.677 144 G HN 0.362 nan 8.290 nan 0.000 0.508 145 A N 0.746 123.574 122.820 0.013 0.000 1.930 145 A HA 0.036 4.356 4.320 0.000 0.000 0.217 145 A C 2.132 179.735 177.584 0.031 0.000 1.175 145 A CA 2.275 54.312 52.037 0.001 0.000 0.627 145 A CB -0.752 18.246 19.000 -0.003 0.000 0.815 145 A HN 1.248 nan 8.150 nan 0.000 0.443 146 H N -0.540 118.505 119.070 -0.041 0.000 2.390 146 H HA -0.098 4.458 4.556 0.000 0.000 0.298 146 H C 1.945 177.290 175.328 0.027 0.000 1.106 146 H CA 1.605 57.644 56.048 -0.015 0.000 1.297 146 H CB -0.974 28.769 29.762 -0.031 0.000 1.375 146 H HN 0.489 nan 8.280 nan 0.000 0.509 147 I N 0.815 121.020 120.570 -0.608 0.000 2.500 147 I HA -0.085 4.085 4.170 0.000 0.000 0.252 147 I C 2.587 178.618 176.117 -0.143 0.000 1.142 147 I CA 0.913 62.008 61.300 -0.343 0.000 1.451 147 I CB -0.346 37.416 38.000 -0.397 0.000 1.093 147 I HN 0.315 nan 8.210 nan 0.000 0.430 148 A N 0.565 123.297 122.820 -0.147 0.000 1.855 148 A HA -0.229 4.091 4.320 0.000 0.000 0.215 148 A C 2.129 179.668 177.584 -0.074 0.000 1.191 148 A CA 1.728 53.691 52.037 -0.124 0.000 0.613 148 A CB -0.684 18.256 19.000 -0.100 0.000 0.829 148 A HN 0.502 nan 8.150 nan 0.000 0.442 149 E N -1.622 118.563 120.200 -0.024 0.000 2.153 149 E HA -0.216 4.134 4.350 0.000 0.000 0.194 149 E C 1.816 178.455 176.600 0.065 0.000 0.988 149 E CA 1.355 57.763 56.400 0.014 0.000 0.811 149 E CB -0.285 29.437 29.700 0.037 0.000 0.746 149 E HN 0.749 nan 8.360 nan 0.000 0.466 150 Y N 1.770 122.025 120.300 -0.075 0.000 2.352 150 Y HA -0.158 4.392 4.550 0.000 0.000 0.292 150 Y C 1.741 177.600 175.900 -0.069 0.000 1.136 150 Y CA 1.147 59.212 58.100 -0.059 0.000 1.227 150 Y CB 0.052 38.476 38.460 -0.060 0.000 0.991 150 Y HN -0.055 nan 8.280 nan 0.000 0.545 151 D N -0.487 119.820 120.400 -0.156 0.000 2.340 151 D HA -0.087 4.553 4.640 0.000 0.000 0.220 151 D C 1.260 177.455 176.300 -0.176 0.000 1.039 151 D CA 0.334 54.183 54.000 -0.251 0.000 0.866 151 D CB 0.271 40.919 40.800 -0.252 0.000 0.913 151 D HN 0.355 nan 8.370 nan 0.000 0.523 152 E N 0.342 120.476 120.200 -0.111 0.000 2.158 152 E HA -0.037 4.313 4.350 0.000 0.000 0.191 152 E C 0.860 177.415 176.600 -0.075 0.000 0.982 152 E CA 0.694 57.047 56.400 -0.078 0.000 0.823 152 E CB 0.060 29.736 29.700 -0.041 0.000 0.766 152 E HN 0.345 nan 8.360 nan 0.000 0.468 153 Q N 0.378 120.128 119.800 -0.082 0.000 2.414 153 Q HA 0.092 4.433 4.340 0.000 0.000 0.286 153 Q C 0.530 176.451 176.000 -0.131 0.000 0.941 153 Q CA -0.431 55.329 55.803 -0.072 0.000 0.951 153 Q CB 0.189 28.912 28.738 -0.024 0.000 1.188 153 Q HN 0.157 nan 8.270 nan 0.000 0.418 154 L N 1.255 122.398 121.223 -0.133 0.000 2.004 154 L HA -0.233 4.107 4.340 0.000 0.000 0.235 154 L C 1.478 178.284 176.870 -0.106 0.000 1.017 154 L CA 2.588 57.343 54.840 -0.142 0.000 1.698 154 L CB -0.178 41.809 42.059 -0.120 0.000 1.452 154 L HN 0.653 nan 8.230 nan 0.000 0.704 155 E N -2.244 117.907 120.200 -0.081 0.000 4.252 155 E HA -0.211 4.139 4.350 0.000 0.000 0.373 155 E C -0.450 176.115 176.600 -0.058 0.000 0.570 155 E CA 1.037 57.401 56.400 -0.060 0.000 1.570 155 E CB -0.973 28.697 29.700 -0.051 0.000 1.887 155 E HN 0.705 nan 8.360 nan 0.000 0.407 156 E N 0.353 120.508 120.200 -0.074 0.000 2.343 156 E HA 0.329 4.679 4.350 0.000 0.000 0.286 156 E C -2.834 173.717 176.600 -0.081 0.000 0.915 156 E CA -1.829 54.534 56.400 -0.063 0.000 0.784 156 E CB 2.034 31.703 29.700 -0.050 0.000 1.251 156 E HN -0.060 nan 8.360 nan 0.000 0.407 157 P HA -0.082 nan 4.420 nan 0.000 0.262 157 P C 0.340 177.618 177.300 -0.036 0.000 1.182 157 P CA -0.093 62.970 63.100 -0.062 0.000 0.761 157 P CB 0.522 32.207 31.700 -0.026 0.000 0.795 158 L N 4.375 125.556 121.223 -0.070 0.000 2.141 158 L HA -0.034 4.306 4.340 0.000 0.000 0.209 158 L C 0.254 177.301 176.870 0.294 0.000 1.094 158 L CA 1.697 56.543 54.840 0.010 0.000 0.763 158 L CB -0.719 41.281 42.059 -0.099 0.000 0.908 158 L HN 0.266 nan 8.230 nan 0.000 0.437 159 Y N -0.068 120.217 120.300 -0.024 0.000 2.385 159 Y HA 0.312 4.862 4.550 0.000 0.000 0.341 159 Y C 0.728 176.634 175.900 0.011 0.000 0.965 159 Y CA -1.564 56.546 58.100 0.018 0.000 1.180 159 Y CB 0.689 39.185 38.460 0.060 0.000 1.139 159 Y HN -0.101 nan 8.280 nan 0.000 0.502 160 S N 3.582 119.347 115.700 0.109 0.000 2.858 160 S HA 0.305 4.775 4.470 0.000 0.000 0.328 160 S C 1.284 175.918 174.600 0.057 0.000 1.149 160 S CA 0.924 59.157 58.200 0.056 0.000 1.421 160 S CB -1.047 62.164 63.200 0.019 0.000 1.461 160 S HN 1.125 nan 8.310 nan 0.000 0.587 161 G N 5.010 113.853 108.800 0.072 0.000 5.452 161 G HA2 -0.403 3.558 3.960 0.000 0.000 0.310 161 G HA3 -0.403 3.558 3.960 0.000 0.000 0.310 161 G C 0.340 175.313 174.900 0.121 0.000 1.392 161 G CA 0.522 45.663 45.100 0.068 0.000 0.942 161 G HN 0.772 nan 8.290 nan 0.000 0.776 162 D N -0.004 120.467 120.400 0.117 0.000 3.403 162 D HA -0.085 4.555 4.640 0.000 0.000 0.170 162 D C 0.822 177.306 176.300 0.307 0.000 1.134 162 D CA 2.899 57.011 54.000 0.188 0.000 0.950 162 D CB -0.779 40.180 40.800 0.265 0.000 0.503 162 D HN 1.405 nan 8.370 nan 0.000 0.496 163 F N -0.350 119.666 119.950 0.111 0.000 2.556 163 F HA 0.488 5.015 4.527 0.000 0.000 0.327 163 F C -0.144 175.694 175.800 0.063 0.000 1.059 163 F CA -0.746 57.290 58.000 0.059 0.000 0.953 163 F CB 1.564 40.581 39.000 0.028 0.000 1.227 163 F HN 0.680 nan 8.300 nan 0.000 0.478 164 D N 1.109 121.314 120.400 -0.325 0.000 8.697 164 D HA -0.217 4.423 4.640 0.000 0.000 0.339 164 D C -0.132 175.987 176.300 -0.301 0.000 2.794 164 D CA 1.160 54.902 54.000 -0.429 0.000 1.910 164 D CB -0.930 39.416 40.800 -0.758 0.000 1.141 164 D HN 1.041 nan 8.370 nan 0.000 1.173 165 A N -0.533 122.123 122.820 -0.273 0.000 2.026 165 A HA 0.655 4.975 4.320 0.000 0.000 0.198 165 A C 1.896 179.322 177.584 -0.265 0.000 1.390 165 A CA 1.036 52.946 52.037 -0.211 0.000 0.915 165 A CB -0.186 18.729 19.000 -0.141 0.000 0.974 165 A HN 1.396 nan 8.150 nan 0.000 0.477 166 A N 0.176 122.832 122.820 -0.274 0.000 2.387 166 A HA 0.443 4.763 4.320 0.000 0.000 0.234 166 A C -0.230 177.163 177.584 -0.319 0.000 1.253 166 A CA 0.303 52.187 52.037 -0.255 0.000 0.894 166 A CB -0.292 18.599 19.000 -0.182 0.000 0.963 166 A HN 0.429 nan 8.150 nan 0.000 0.508 167 D N -1.590 118.528 120.400 -0.469 0.000 10.869 167 D HA -0.171 4.469 4.640 0.000 0.000 0.365 167 D C -0.627 175.472 176.300 -0.334 0.000 3.075 167 D CA 1.121 54.797 54.000 -0.540 0.000 2.532 167 D CB -0.388 40.102 40.800 -0.517 0.000 1.131 167 D HN 0.287 nan 8.370 nan 0.000 0.972 168 L N 0.786 121.894 121.223 -0.191 0.000 2.485 168 L HA 0.239 4.579 4.340 0.000 0.000 0.260 168 L C -1.880 175.073 176.870 0.137 0.000 0.998 168 L CA -1.539 53.294 54.840 -0.012 0.000 0.883 168 L CB 2.141 44.213 42.059 0.023 0.000 1.196 168 L HN 0.098 nan 8.230 nan 0.000 0.443 169 P HA -0.037 nan 4.420 nan 0.000 0.237 169 P C 0.708 178.130 177.300 0.202 0.000 1.178 169 P CA 0.678 63.840 63.100 0.103 0.000 0.766 169 P CB 0.474 32.168 31.700 -0.009 0.000 0.876 170 E N -2.062 118.238 120.200 0.166 0.000 2.170 170 E HA -0.127 4.223 4.350 0.000 0.000 0.191 170 E C 1.806 178.558 176.600 0.253 0.000 0.981 170 E CA 0.735 57.232 56.400 0.162 0.000 0.830 170 E CB -0.977 28.776 29.700 0.088 0.000 0.775 170 E HN 0.471 nan 8.360 nan 0.000 0.470 171 H N -1.094 118.083 119.070 0.178 0.000 2.456 171 H HA -0.148 4.408 4.556 0.000 0.000 0.296 171 H C 1.729 177.266 175.328 0.349 0.000 1.079 171 H CA 0.840 57.011 56.048 0.206 0.000 1.322 171 H CB 0.027 29.899 29.762 0.183 0.000 1.388 171 H HN 0.215 nan 8.280 nan 0.000 0.538 172 F N 1.893 122.037 119.950 0.323 0.000 2.075 172 F HA -0.213 4.314 4.527 0.000 0.000 0.297 172 F C 2.017 177.897 175.800 0.133 0.000 1.113 172 F CA 1.808 59.970 58.000 0.272 0.000 1.218 172 F CB -0.529 38.534 39.000 0.105 0.000 0.984 172 F HN 0.172 nan 8.300 nan 0.000 0.472 173 D N 0.484 120.858 120.400 -0.045 0.000 2.104 173 D HA -0.217 4.423 4.640 0.000 0.000 0.194 173 D C 2.040 178.294 176.300 -0.076 0.000 0.994 173 D CA 1.911 55.814 54.000 -0.163 0.000 0.830 173 D CB -0.497 40.310 40.800 0.012 0.000 0.959 173 D HN 0.537 nan 8.370 nan 0.000 0.452 174 E N 0.433 120.675 120.200 0.071 0.000 2.070 174 E HA -0.204 4.146 4.350 0.000 0.000 0.197 174 E C 2.208 178.869 176.600 0.101 0.000 1.004 174 E CA 0.631 57.100 56.400 0.114 0.000 0.805 174 E CB -0.159 29.665 29.700 0.207 0.000 0.744 174 E HN 0.115 nan 8.360 nan 0.000 0.451 175 L N 1.388 122.689 121.223 0.131 0.000 2.027 175 L HA -0.153 4.187 4.340 0.000 0.000 0.206 175 L C 2.525 179.357 176.870 -0.064 0.000 1.074 175 L CA 1.772 56.666 54.840 0.090 0.000 0.745 175 L CB -0.446 41.709 42.059 0.161 0.000 0.898 175 L HN -0.033 nan 8.230 nan 0.000 0.433 176 R N -0.453 119.905 120.500 -0.236 0.000 2.083 176 R HA -0.268 4.072 4.340 0.000 0.000 0.237 176 R C 2.210 178.457 176.300 -0.088 0.000 1.137 176 R CA 1.865 57.831 56.100 -0.225 0.000 0.951 176 R CB -0.421 29.632 30.300 -0.412 0.000 0.851 176 R HN 0.457 nan 8.270 nan 0.000 0.434 177 E N 0.150 120.309 120.200 -0.068 0.000 2.070 177 E HA -0.176 4.174 4.350 0.000 0.000 0.197 177 E C 1.675 178.284 176.600 0.014 0.000 1.004 177 E CA 2.575 58.970 56.400 -0.009 0.000 0.805 177 E CB -0.472 29.234 29.700 0.010 0.000 0.744 177 E HN 0.401 nan 8.360 nan 0.000 0.451 178 T N 0.700 115.271 114.554 0.029 0.000 2.674 178 T HA -0.103 4.247 4.350 0.000 0.000 0.265 178 T C 1.804 176.531 174.700 0.046 0.000 1.039 178 T CA 1.517 63.654 62.100 0.061 0.000 1.150 178 T CB -0.322 68.612 68.868 0.110 0.000 0.864 178 T HN 0.151 nan 8.240 nan 0.000 0.427 179 L N 0.567 121.788 121.223 -0.003 0.000 2.265 179 L HA 0.059 4.400 4.340 0.000 0.000 0.215 179 L C 1.464 178.324 176.870 -0.016 0.000 1.117 179 L CA 0.692 55.504 54.840 -0.047 0.000 0.782 179 L CB -0.517 41.468 42.059 -0.123 0.000 0.914 179 L HN 0.243 nan 8.230 nan 0.000 0.441 180 L N 1.314 122.537 121.223 0.001 0.000 2.855 180 L HA 0.118 4.459 4.340 0.000 0.000 0.245 180 L C -0.601 176.279 176.870 0.017 0.000 1.276 180 L CA -0.040 54.806 54.840 0.009 0.000 1.118 180 L CB -0.806 41.262 42.059 0.014 0.000 1.444 180 L HN 0.345 nan 8.230 nan 0.000 0.440 181 D N -2.138 118.276 120.400 0.024 0.000 2.419 181 D HA 0.178 4.818 4.640 0.000 0.000 0.194 181 D C 0.227 176.553 176.300 0.043 0.000 1.096 181 D CA 0.148 54.166 54.000 0.030 0.000 0.821 181 D CB 0.295 41.112 40.800 0.029 0.000 3.027 181 D HN 0.133 nan 8.370 nan 0.000 0.479 182 G N 3.474 112.298 108.800 0.040 0.000 2.596 182 G HA2 -0.230 3.730 3.960 0.000 0.000 0.304 182 G HA3 -0.230 3.730 3.960 0.000 0.000 0.304 182 G C 0.007 174.949 174.900 0.070 0.000 1.189 182 G CA 2.062 47.191 45.100 0.047 0.000 0.986 182 G HN 1.970 nan 8.290 nan 0.000 0.548 183 D N -0.446 120.003 120.400 0.082 0.000 10.575 183 D HA -0.174 4.466 4.640 0.000 0.000 0.337 183 D C 0.206 176.576 176.300 0.117 0.000 2.878 183 D CA 0.997 55.066 54.000 0.116 0.000 2.474 183 D CB -0.503 40.428 40.800 0.218 0.000 1.058 183 D HN 0.953 nan 8.370 nan 0.000 0.869 184 I N 1.207 121.828 120.570 0.086 0.000 2.882 184 I HA -0.005 4.165 4.170 0.000 0.000 0.286 184 I C 1.767 177.965 176.117 0.135 0.000 1.139 184 I CA 0.413 61.751 61.300 0.064 0.000 1.379 184 I CB -0.408 37.588 38.000 -0.006 0.000 1.410 184 I HN 0.818 nan 8.210 nan 0.000 0.594 185 E N 1.387 121.646 120.200 0.098 0.000 2.971 185 E HA -0.221 4.129 4.350 0.000 0.000 0.278 185 E C -0.846 175.827 176.600 0.121 0.000 1.009 185 E CA 0.375 56.845 56.400 0.116 0.000 0.862 185 E CB -0.895 28.899 29.700 0.157 0.000 1.436 185 E HN 0.427 nan 8.360 nan 0.000 0.434 186 L N 0.000 121.281 121.223 0.097 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.875 54.840 0.058 0.000 0.813 186 L CB 0.000 42.094 42.059 0.058 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502