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 3ccj_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 0.000 177.385 177.584 -0.332 0.000 1.274 1 A CA 0.000 51.841 52.037 -0.327 0.000 0.836 1 A CB 0.000 18.754 19.000 -0.409 0.000 0.831 2 T N 0.452 114.671 114.554 -0.558 0.000 2.635 2 T HA 0.317 4.667 4.350 0.000 0.000 0.267 2 T C 1.135 175.768 174.700 -0.112 0.000 1.040 2 T CA 2.024 63.952 62.100 -0.287 0.000 1.156 2 T CB -0.455 68.259 68.868 -0.257 0.000 0.863 2 T HN 1.549 nan 8.240 nan 0.000 0.430 3 G N -0.242 108.537 108.800 -0.036 0.000 2.682 3 G HA2 0.489 4.449 3.960 0.000 0.000 0.303 3 G HA3 0.489 4.449 3.960 0.000 0.000 0.303 3 G C -2.459 172.487 174.900 0.076 0.000 1.341 3 G CA -0.865 44.250 45.100 0.025 0.000 0.784 3 G HN -0.120 nan 8.290 nan 0.000 0.497 4 P HA 0.029 nan 4.420 nan 0.000 0.221 4 P C 1.705 179.047 177.300 0.069 0.000 1.150 4 P CA 0.589 63.723 63.100 0.056 0.000 0.800 4 P CB 0.276 31.996 31.700 0.033 0.000 0.787 5 R N -1.347 119.199 120.500 0.076 0.000 2.115 5 R HA -0.073 4.267 4.340 0.000 0.000 0.226 5 R C 0.706 177.057 176.300 0.085 0.000 1.100 5 R CA 0.130 56.268 56.100 0.065 0.000 0.980 5 R CB -0.693 29.640 30.300 0.056 0.000 0.875 5 R HN 0.097 nan 8.270 nan 0.000 0.445 6 Y N 1.919 122.219 120.300 -0.001 0.000 2.788 6 Y HA -0.105 4.445 4.550 0.000 0.000 0.341 6 Y C -0.304 175.595 175.900 -0.001 0.000 1.258 6 Y CA 0.549 58.648 58.100 -0.001 0.000 1.503 6 Y CB 0.517 38.977 38.460 0.000 0.000 1.325 6 Y HN -0.088 nan 8.280 nan 0.000 0.614 7 K N 4.597 124.645 120.400 -0.587 0.000 2.483 7 K HA 0.489 4.809 4.320 0.000 0.000 0.256 7 K C -2.179 174.183 176.600 -0.396 0.000 0.961 7 K CA -0.530 55.544 56.287 -0.355 0.000 0.873 7 K CB 0.713 33.060 32.500 -0.255 0.000 1.107 7 K HN 0.393 nan 8.250 nan 0.000 0.432 8 V N 6.709 126.563 119.914 -0.099 0.000 2.432 8 V HA 0.367 4.487 4.120 0.000 0.000 0.275 8 V C -1.780 174.306 176.094 -0.014 0.000 1.043 8 V CA -1.699 60.609 62.300 0.014 0.000 0.925 8 V CB 0.810 32.712 31.823 0.133 0.000 0.985 8 V HN 0.825 nan 8.190 nan 0.000 0.466 9 P HA 0.051 nan 4.420 nan 0.000 0.270 9 P C 0.051 177.355 177.300 0.008 0.000 1.216 9 P CA 0.034 63.132 63.100 -0.003 0.000 0.788 9 P CB 0.340 32.055 31.700 0.026 0.000 0.883 10 M N 1.029 120.626 119.600 -0.005 0.000 2.248 10 M HA 0.068 4.549 4.480 0.000 0.000 0.337 10 M C 1.994 178.339 176.300 0.076 0.000 1.121 10 M CA 0.249 55.547 55.300 -0.005 0.000 1.155 10 M CB 0.341 32.868 32.600 -0.121 0.000 1.514 10 M HN 0.370 nan 8.290 nan 0.000 0.452 11 R N 1.884 122.428 120.500 0.075 0.000 2.154 11 R HA -0.212 4.128 4.340 0.000 0.000 0.236 11 R C 1.804 178.171 176.300 0.112 0.000 1.121 11 R CA 2.292 58.441 56.100 0.083 0.000 0.915 11 R CB -0.121 30.220 30.300 0.068 0.000 0.856 11 R HN 0.629 nan 8.270 nan 0.000 0.431 12 R N -0.319 120.279 120.500 0.162 0.000 2.249 12 R HA -0.149 4.191 4.340 0.000 0.000 0.230 12 R C 2.221 178.604 176.300 0.139 0.000 1.121 12 R CA 1.139 57.315 56.100 0.127 0.000 0.997 12 R CB -0.253 30.092 30.300 0.075 0.000 0.867 12 R HN 0.139 nan 8.270 nan 0.000 0.465 13 R N 1.095 121.746 120.500 0.251 0.000 2.210 13 R HA 0.064 4.404 4.340 0.000 0.000 0.203 13 R C 1.918 178.284 176.300 0.109 0.000 1.010 13 R CA 0.893 57.119 56.100 0.209 0.000 1.008 13 R CB -0.172 30.296 30.300 0.280 0.000 0.923 13 R HN 0.018 nan 8.270 nan 0.000 0.469 14 R N 0.341 120.898 120.500 0.094 0.000 2.073 14 R HA -0.008 4.332 4.340 0.000 0.000 0.229 14 R C 1.172 177.502 176.300 0.051 0.000 1.120 14 R CA 1.626 57.765 56.100 0.065 0.000 0.967 14 R CB 0.051 30.388 30.300 0.062 0.000 0.862 14 R HN 0.299 nan 8.270 nan 0.000 0.436 15 E N -0.178 120.051 120.200 0.049 0.000 2.478 15 E HA 0.014 4.364 4.350 0.000 0.000 0.198 15 E C 0.266 176.880 176.600 0.022 0.000 1.046 15 E CA 0.439 56.858 56.400 0.032 0.000 0.870 15 E CB 0.255 29.971 29.700 0.027 0.000 0.818 15 E HN 0.422 nan 8.360 nan 0.000 0.527 16 A N 1.370 124.207 122.820 0.028 0.000 2.739 16 A HA -0.294 4.026 4.320 0.000 0.000 0.296 16 A C 1.031 178.613 177.584 -0.004 0.000 1.488 16 A CA 1.221 53.267 52.037 0.015 0.000 0.746 16 A CB -1.734 17.274 19.000 0.013 0.000 1.047 16 A HN 0.395 nan 8.150 nan 0.000 0.477 17 R N -1.338 119.151 120.500 -0.018 0.000 2.435 17 R HA 0.141 4.481 4.340 0.000 0.000 0.221 17 R C -0.190 176.059 176.300 -0.085 0.000 0.885 17 R CA 0.862 56.938 56.100 -0.040 0.000 1.018 17 R CB 0.638 30.920 30.300 -0.030 0.000 1.259 17 R HN 0.445 nan 8.270 nan 0.000 0.597 18 T N 1.311 115.782 114.554 -0.138 0.000 2.864 18 T HA 0.112 4.462 4.350 0.000 0.000 0.299 18 T C -1.338 173.161 174.700 -0.334 0.000 1.011 18 T CA -0.643 61.285 62.100 -0.286 0.000 0.975 18 T CB 1.955 70.534 68.868 -0.483 0.000 0.962 18 T HN -0.075 nan 8.240 nan 0.000 0.448 19 D N 1.980 122.262 120.400 -0.197 0.000 2.374 19 D HA 0.195 4.835 4.640 0.000 0.000 0.240 19 D C 0.523 176.781 176.300 -0.070 0.000 1.229 19 D CA -0.238 53.718 54.000 -0.074 0.000 0.895 19 D CB 0.270 41.060 40.800 -0.017 0.000 1.046 19 D HN 0.490 nan 8.370 nan 0.000 0.498 20 Y N 1.897 122.244 120.300 0.079 0.000 2.145 20 Y HA -0.202 4.349 4.550 0.000 0.000 0.286 20 Y C 2.375 178.318 175.900 0.072 0.000 1.145 20 Y CA 1.258 59.397 58.100 0.066 0.000 1.148 20 Y CB -0.257 38.237 38.460 0.057 0.000 0.981 20 Y HN 0.642 nan 8.280 nan 0.000 0.507 21 H N -0.398 118.766 119.070 0.157 0.000 2.394 21 H HA -0.260 4.296 4.556 0.000 0.000 0.297 21 H C 2.079 177.440 175.328 0.055 0.000 1.113 21 H CA 1.975 58.075 56.048 0.086 0.000 1.277 21 H CB 0.017 29.815 29.762 0.060 0.000 1.370 21 H HN 0.473 nan 8.280 nan 0.000 0.506 22 Q N 0.720 120.612 119.800 0.153 0.000 2.302 22 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 22 Q C 2.326 178.353 176.000 0.045 0.000 0.936 22 Q CA 0.106 55.956 55.803 0.078 0.000 0.886 22 Q CB 0.274 29.043 28.738 0.051 0.000 0.986 22 Q HN 0.274 nan 8.270 nan 0.000 0.487 23 R N 0.072 120.596 120.500 0.040 0.000 2.189 23 R HA -0.115 4.225 4.340 0.000 0.000 0.223 23 R C 2.034 178.358 176.300 0.040 0.000 1.092 23 R CA 0.554 56.664 56.100 0.017 0.000 0.989 23 R CB 0.065 30.349 30.300 -0.026 0.000 0.876 23 R HN 0.242 nan 8.270 nan 0.000 0.457 24 L N 0.720 121.973 121.223 0.049 0.000 2.034 24 L HA 0.004 4.344 4.340 0.000 0.000 0.203 24 L C 1.996 178.876 176.870 0.017 0.000 1.074 24 L CA 1.687 56.543 54.840 0.026 0.000 0.748 24 L CB -0.502 41.552 42.059 -0.008 0.000 0.905 24 L HN -0.062 nan 8.230 nan 0.000 0.439 25 R N -0.915 119.596 120.500 0.020 0.000 2.139 25 R HA -0.187 4.153 4.340 0.000 0.000 0.243 25 R C 2.047 178.358 176.300 0.019 0.000 1.145 25 R CA 1.427 57.539 56.100 0.019 0.000 0.976 25 R CB -0.615 29.702 30.300 0.028 0.000 0.866 25 R HN 0.261 nan 8.270 nan 0.000 0.449 26 L N 0.117 121.352 121.223 0.021 0.000 2.023 26 L HA -0.066 4.274 4.340 0.000 0.000 0.205 26 L C 1.882 178.761 176.870 0.014 0.000 1.073 26 L CA 1.612 56.463 54.840 0.018 0.000 0.745 26 L CB -0.571 41.497 42.059 0.014 0.000 0.900 26 L HN 0.181 nan 8.230 nan 0.000 0.435 27 L N -0.882 120.350 121.223 0.015 0.000 2.261 27 L HA -0.246 4.094 4.340 0.000 0.000 0.216 27 L C 2.406 179.282 176.870 0.010 0.000 1.114 27 L CA 0.945 55.793 54.840 0.013 0.000 0.777 27 L CB -0.451 41.619 42.059 0.019 0.000 0.910 27 L HN 0.303 nan 8.230 nan 0.000 0.440 28 K N -0.165 120.240 120.400 0.009 0.000 2.147 28 K HA -0.153 4.167 4.320 0.000 0.000 0.205 28 K C 2.330 178.932 176.600 0.005 0.000 1.049 28 K CA 1.560 57.850 56.287 0.005 0.000 0.936 28 K CB -0.169 32.333 32.500 0.004 0.000 0.722 28 K HN 0.403 nan 8.250 nan 0.000 0.446 29 S N 0.191 115.895 115.700 0.007 0.000 2.402 29 S HA -0.147 4.323 4.470 0.000 0.000 0.233 29 S C 1.580 176.182 174.600 0.004 0.000 1.030 29 S CA 1.218 59.421 58.200 0.005 0.000 1.003 29 S CB -0.748 62.456 63.200 0.008 0.000 0.813 29 S HN 0.476 nan 8.310 nan 0.000 0.477 30 G N 0.872 109.674 108.800 0.005 0.000 2.160 30 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 30 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 30 G C -0.164 174.738 174.900 0.004 0.000 1.022 30 G CA 0.453 45.556 45.100 0.004 0.000 0.741 30 G HN 0.715 nan 8.290 nan 0.000 0.508 31 K N -0.506 119.897 120.400 0.005 0.000 2.444 31 K HA 0.603 4.923 4.320 0.000 0.000 0.252 31 K C -2.710 173.893 176.600 0.005 0.000 0.993 31 K CA -2.237 54.053 56.287 0.005 0.000 0.847 31 K CB 2.042 34.546 32.500 0.006 0.000 1.340 31 K HN -0.032 nan 8.250 nan 0.000 0.446 32 P HA 0.181 nan 4.420 nan 0.000 0.274 32 P C -1.102 176.201 177.300 0.005 0.000 1.246 32 P CA -0.416 62.686 63.100 0.003 0.000 0.795 32 P CB 0.556 32.257 31.700 0.001 0.000 1.006 33 R N 0.861 121.363 120.500 0.003 0.000 2.393 33 R HA 0.422 4.762 4.340 0.000 0.000 0.310 33 R C -0.613 175.688 176.300 0.002 0.000 0.968 33 R CA -0.979 55.123 56.100 0.004 0.000 0.867 33 R CB 0.768 31.068 30.300 0.001 0.000 1.124 33 R HN 0.338 nan 8.270 nan 0.000 0.450 34 L N 4.651 125.877 121.223 0.005 0.000 2.375 34 L HA 0.169 4.509 4.340 0.000 0.000 0.276 34 L C -0.686 176.183 176.870 -0.001 0.000 1.162 34 L CA -0.146 54.694 54.840 0.001 0.000 0.991 34 L CB 0.704 42.766 42.059 0.004 0.000 1.315 34 L HN 0.346 nan 8.230 nan 0.000 0.431 35 V N 5.298 125.208 119.914 -0.005 0.000 2.409 35 V HA 0.224 4.344 4.120 0.000 0.000 0.270 35 V C 0.999 177.088 176.094 -0.009 0.000 1.019 35 V CA 0.382 62.676 62.300 -0.009 0.000 1.066 35 V CB -0.087 31.730 31.823 -0.010 0.000 1.021 35 V HN 0.869 nan 8.190 nan 0.000 0.476 36 A N 7.966 130.777 122.820 -0.014 0.000 2.322 36 A HA 0.684 5.004 4.320 0.000 0.000 0.327 36 A C 0.091 177.660 177.584 -0.025 0.000 1.394 36 A CA -0.677 51.348 52.037 -0.019 0.000 0.921 36 A CB 0.184 19.170 19.000 -0.024 0.000 1.153 36 A HN 0.667 nan 8.150 nan 0.000 0.523 37 R N 2.312 122.806 120.500 -0.011 0.000 2.494 37 R HA 0.416 4.756 4.340 0.000 0.000 0.305 37 R C -0.496 175.805 176.300 0.002 0.000 0.959 37 R CA -0.466 55.630 56.100 -0.007 0.000 0.864 37 R CB 2.107 32.410 30.300 0.005 0.000 1.159 37 R HN 0.738 nan 8.270 nan 0.000 0.446 38 K N 0.434 120.829 120.400 -0.008 0.000 2.179 38 K HA 0.499 4.819 4.320 0.000 0.000 0.238 38 K C 0.005 176.619 176.600 0.022 0.000 1.033 38 K CA -0.498 55.789 56.287 -0.001 0.000 0.926 38 K CB 0.997 33.486 32.500 -0.017 0.000 1.151 38 K HN 0.442 nan 8.250 nan 0.000 0.492 39 S N -0.849 114.868 115.700 0.028 0.000 2.565 39 S HA 0.146 4.616 4.470 0.000 0.000 0.274 39 S C -0.177 174.443 174.600 0.033 0.000 1.144 39 S CA -0.747 57.483 58.200 0.050 0.000 0.849 39 S CB 0.889 64.153 63.200 0.107 0.000 1.103 39 S HN 0.644 nan 8.310 nan 0.000 0.455 40 N N 1.973 120.693 118.700 0.033 0.000 2.061 40 N HA -0.049 4.691 4.740 0.000 0.000 0.193 40 N C 1.002 176.507 175.510 -0.008 0.000 1.030 40 N CA 1.565 54.624 53.050 0.015 0.000 0.856 40 N CB -0.098 38.401 38.487 0.020 0.000 1.023 40 N HN 0.575 nan 8.380 nan 0.000 0.424 41 K N -1.478 118.921 120.400 -0.001 0.000 2.373 41 K HA 0.169 4.489 4.320 0.000 0.000 0.200 41 K C 0.005 176.419 176.600 -0.309 0.000 1.054 41 K CA 0.055 56.272 56.287 -0.117 0.000 1.065 41 K CB 0.795 33.247 32.500 -0.080 0.000 0.886 41 K HN 0.241 nan 8.250 nan 0.000 0.546 42 H N -1.008 118.036 119.070 -0.043 0.000 2.960 42 H HA 0.498 5.054 4.556 0.000 0.000 0.303 42 H C -1.219 174.036 175.328 -0.122 0.000 1.412 42 H CA -0.827 55.144 56.048 -0.129 0.000 1.227 42 H CB 2.251 31.891 29.762 -0.203 0.000 1.912 42 H HN -0.315 nan 8.280 nan 0.000 0.583 43 V N 0.912 120.795 119.914 -0.051 0.000 2.950 43 V HA 0.282 4.402 4.120 0.000 0.000 0.295 43 V C -0.767 175.286 176.094 -0.069 0.000 1.297 43 V CA -0.640 61.635 62.300 -0.042 0.000 0.962 43 V CB 3.180 34.979 31.823 -0.039 0.000 1.081 43 V HN 0.741 nan 8.190 nan 0.000 0.432 44 R N 3.578 124.090 120.500 0.020 0.000 2.888 44 R HA 0.944 5.284 4.340 0.000 0.000 0.266 44 R C -1.144 175.171 176.300 0.026 0.000 1.020 44 R CA -0.163 55.977 56.100 0.066 0.000 0.963 44 R CB 2.291 32.712 30.300 0.202 0.000 1.197 44 R HN 0.932 nan 8.270 nan 0.000 0.481 45 A N 3.058 125.890 122.820 0.021 0.000 2.679 45 A HA 0.294 4.614 4.320 0.000 0.000 0.288 45 A C -1.267 176.316 177.584 -0.001 0.000 1.160 45 A CA -0.698 51.337 52.037 -0.002 0.000 0.763 45 A CB 1.149 20.133 19.000 -0.025 0.000 1.270 45 A HN 0.720 nan 8.150 nan 0.000 0.417 46 Q N 1.281 121.082 119.800 0.001 0.000 2.227 46 Q HA 0.493 4.833 4.340 0.000 0.000 0.245 46 Q C -0.649 175.347 176.000 -0.006 0.000 0.926 46 Q CA -0.652 55.150 55.803 -0.002 0.000 0.895 46 Q CB 1.707 30.444 28.738 -0.003 0.000 1.230 46 Q HN 0.540 nan 8.270 nan 0.000 0.450 47 L N 2.953 124.172 121.223 -0.007 0.000 2.603 47 L HA 0.294 4.634 4.340 0.000 0.000 0.242 47 L C -0.749 176.118 176.870 -0.005 0.000 1.169 47 L CA -0.256 54.580 54.840 -0.007 0.000 1.029 47 L CB 0.613 42.666 42.059 -0.009 0.000 1.361 47 L HN 0.416 nan 8.230 nan 0.000 0.439 48 V N 0.525 120.436 119.914 -0.005 0.000 2.555 48 V HA 0.325 4.445 4.120 0.000 0.000 0.286 48 V C 0.905 176.998 176.094 -0.002 0.000 1.044 48 V CA 0.017 62.315 62.300 -0.004 0.000 1.026 48 V CB 1.361 33.180 31.823 -0.006 0.000 0.981 48 V HN 0.608 nan 8.190 nan 0.000 0.480 49 T N 4.040 118.593 114.554 -0.001 0.000 2.938 49 T HA 0.631 4.982 4.350 0.000 0.000 0.285 49 T C -0.419 174.282 174.700 0.003 0.000 1.028 49 T CA -0.535 61.566 62.100 0.001 0.000 1.005 49 T CB 1.372 70.240 68.868 0.001 0.000 1.157 49 T HN 0.415 nan 8.240 nan 0.000 0.550 50 L N 1.101 122.327 121.223 0.005 0.000 2.468 50 L HA 0.764 5.104 4.340 0.000 0.000 0.254 50 L C 0.584 177.458 176.870 0.006 0.000 1.171 50 L CA 0.655 55.500 54.840 0.007 0.000 0.809 50 L CB 0.869 42.933 42.059 0.009 0.000 1.155 50 L HN 0.857 nan 8.230 nan 0.000 0.473 51 G N 1.171 109.976 108.800 0.008 0.000 2.559 51 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 51 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 51 G C -2.563 172.342 174.900 0.008 0.000 1.424 51 G CA -0.334 44.770 45.100 0.007 0.000 0.786 51 G HN 0.433 nan 8.290 nan 0.000 0.485 52 P HA -0.039 nan 4.420 nan 0.000 0.213 52 P C 1.345 178.650 177.300 0.008 0.000 1.170 52 P CA 1.024 64.128 63.100 0.006 0.000 0.898 52 P CB 0.258 31.961 31.700 0.004 0.000 0.787 53 N N -0.948 117.757 118.700 0.008 0.000 2.412 53 N HA 0.134 4.874 4.740 0.000 0.000 0.184 53 N C 0.879 176.397 175.510 0.013 0.000 1.101 53 N CA 0.818 53.874 53.050 0.009 0.000 0.881 53 N CB 0.531 39.022 38.487 0.007 0.000 0.969 53 N HN 0.191 nan 8.380 nan 0.000 0.459 54 G N 0.172 108.980 108.800 0.014 0.000 2.341 54 G HA2 -0.074 3.886 3.960 0.000 0.000 0.293 54 G HA3 -0.074 3.886 3.960 0.000 0.000 0.293 54 G C -1.835 173.073 174.900 0.013 0.000 1.298 54 G CA -0.811 44.299 45.100 0.018 0.000 0.868 54 G HN -0.098 nan 8.290 nan 0.000 0.540 55 D N 0.005 120.412 120.400 0.012 0.000 2.419 55 D HA 0.390 5.030 4.640 0.000 0.000 0.236 55 D C -0.589 175.713 176.300 0.003 0.000 1.165 55 D CA 0.913 54.917 54.000 0.007 0.000 0.882 55 D CB 1.496 42.297 40.800 0.002 0.000 1.201 55 D HN 0.373 nan 8.370 nan 0.000 0.443 56 D N 0.178 120.579 120.400 0.001 0.000 2.505 56 D HA 0.174 4.814 4.640 0.000 0.000 0.250 56 D C -1.053 175.245 176.300 -0.002 0.000 1.164 56 D CA -0.467 53.533 54.000 -0.000 0.000 0.870 56 D CB 0.833 41.634 40.800 0.001 0.000 1.160 56 D HN -0.055 nan 8.370 nan 0.000 0.549 57 T N 4.140 118.692 114.554 -0.004 0.000 2.794 57 T HA 0.151 4.501 4.350 0.000 0.000 0.296 57 T C 1.190 175.888 174.700 -0.004 0.000 0.949 57 T CA -0.298 61.799 62.100 -0.005 0.000 1.101 57 T CB 1.019 69.883 68.868 -0.007 0.000 0.905 57 T HN 0.255 nan 8.240 nan 0.000 0.516 58 L N 2.444 123.665 121.223 -0.003 0.000 2.470 58 L HA 0.548 4.888 4.340 0.000 0.000 0.219 58 L C 1.056 177.924 176.870 -0.003 0.000 1.071 58 L CA 0.594 55.433 54.840 -0.003 0.000 0.850 58 L CB -0.281 41.776 42.059 -0.003 0.000 1.040 58 L HN 0.808 nan 8.230 nan 0.000 0.475 59 A N -1.879 120.939 122.820 -0.004 0.000 2.601 59 A HA 0.782 5.102 4.320 0.000 0.000 0.291 59 A C -0.570 177.012 177.584 -0.004 0.000 1.075 59 A CA 0.241 52.276 52.037 -0.004 0.000 0.671 59 A CB 1.202 20.198 19.000 -0.007 0.000 1.277 59 A HN 0.027 nan 8.150 nan 0.000 0.417 60 S N -0.642 115.058 115.700 -0.001 0.000 2.800 60 S HA 1.015 5.485 4.470 0.000 0.000 0.293 60 S C -0.662 173.944 174.600 0.011 0.000 1.209 60 S CA 0.011 58.213 58.200 0.004 0.000 0.884 60 S CB 0.945 64.150 63.200 0.008 0.000 1.244 60 S HN 2.744 nan 8.310 nan 0.000 0.540 61 A N 0.525 123.362 122.820 0.029 0.000 2.590 61 A HA 0.631 4.951 4.320 0.000 0.000 0.309 61 A C -1.477 176.163 177.584 0.094 0.000 1.039 61 A CA -0.490 51.573 52.037 0.043 0.000 0.824 61 A CB 0.351 19.347 19.000 -0.007 0.000 1.247 61 A HN 1.071 nan 8.150 nan 0.000 0.394 62 H N 1.802 120.866 119.070 -0.010 0.000 2.637 62 H HA 0.477 5.033 4.556 0.000 0.000 0.363 62 H C 1.188 176.532 175.328 0.026 0.000 1.131 62 H CA 0.111 56.154 56.048 -0.008 0.000 1.183 62 H CB 2.358 32.094 29.762 -0.043 0.000 1.637 62 H HN 0.880 nan 8.280 nan 0.000 0.531 63 S N 2.013 117.498 115.700 -0.359 0.000 2.469 63 S HA -0.205 4.265 4.470 0.000 0.000 0.238 63 S C 1.983 176.632 174.600 0.083 0.000 0.998 63 S CA 1.142 59.267 58.200 -0.125 0.000 0.957 63 S CB -0.326 62.820 63.200 -0.091 0.000 0.764 63 S HN 0.626 nan 8.310 nan 0.000 0.514 64 S N 3.664 119.425 115.700 0.102 0.000 2.344 64 S HA -0.222 4.248 4.470 0.000 0.000 0.217 64 S C 1.394 176.109 174.600 0.191 0.000 1.033 64 S CA 1.270 59.629 58.200 0.266 0.000 1.017 64 S CB -1.307 62.022 63.200 0.215 0.000 0.941 64 S HN 0.785 nan 8.310 nan 0.000 0.430 65 D N 1.011 121.508 120.400 0.162 0.000 2.338 65 D HA 0.096 4.737 4.640 0.000 0.000 0.239 65 D C 1.481 177.876 176.300 0.158 0.000 1.095 65 D CA 0.031 54.109 54.000 0.130 0.000 0.888 65 D CB -0.168 40.703 40.800 0.117 0.000 0.899 65 D HN 0.384 nan 8.370 nan 0.000 0.525 66 L N 0.342 121.621 121.223 0.093 0.000 2.217 66 L HA 0.213 4.553 4.340 0.000 0.000 0.211 66 L C 2.048 178.954 176.870 0.059 0.000 1.107 66 L CA 1.175 56.008 54.840 -0.011 0.000 0.783 66 L CB -0.544 41.360 42.059 -0.259 0.000 0.919 66 L HN 0.149 nan 8.230 nan 0.000 0.442 67 A N -1.290 121.637 122.820 0.178 0.000 2.169 67 A HA -0.085 4.235 4.320 0.000 0.000 0.212 67 A C 2.162 179.872 177.584 0.210 0.000 1.153 67 A CA 0.771 53.005 52.037 0.329 0.000 0.756 67 A CB -0.559 18.650 19.000 0.349 0.000 0.813 67 A HN 0.548 nan 8.150 nan 0.000 0.471 68 E N -1.085 119.182 120.200 0.111 0.000 2.267 68 E HA -0.197 4.153 4.350 0.000 0.000 0.197 68 E C 0.204 176.650 176.600 -0.257 0.000 0.998 68 E CA 1.032 57.371 56.400 -0.102 0.000 0.830 68 E CB -0.107 29.459 29.700 -0.224 0.000 0.751 68 E HN 0.808 nan 8.360 nan 0.000 0.491 69 Y N -0.686 119.668 120.300 0.090 0.000 2.607 69 Y HA 0.350 4.900 4.550 0.000 0.000 0.266 69 Y C 0.428 176.413 175.900 0.142 0.000 1.178 69 Y CA 0.203 58.357 58.100 0.089 0.000 1.226 69 Y CB 1.436 39.929 38.460 0.055 0.000 1.144 69 Y HN 0.040 nan 8.280 nan 0.000 0.528 70 G N 0.833 109.799 108.800 0.277 0.000 2.780 70 G HA2 -0.160 3.801 3.960 0.000 0.000 0.364 70 G HA3 -0.160 3.801 3.960 0.000 0.000 0.364 70 G C -1.150 174.051 174.900 0.502 0.000 1.045 70 G CA -0.677 44.612 45.100 0.315 0.000 1.202 70 G HN 0.291 nan 8.290 nan 0.000 0.534 71 W N 4.229 125.631 121.300 0.170 0.000 3.473 71 W HA 0.448 5.108 4.660 0.000 0.000 0.324 71 W C -0.164 176.370 176.519 0.025 0.000 1.099 71 W CA -0.542 56.835 57.345 0.053 0.000 1.277 71 W CB 1.262 30.703 29.460 -0.032 0.000 1.216 71 W HN 0.531 nan 8.180 nan 0.000 0.423 72 E N 3.465 123.502 120.200 -0.272 0.000 2.389 72 E HA 0.222 4.572 4.350 0.000 0.000 0.199 72 E C 1.049 177.196 176.600 -0.755 0.000 0.978 72 E CA 0.324 56.583 56.400 -0.236 0.000 0.912 72 E CB 0.602 30.398 29.700 0.159 0.000 0.907 72 E HN 0.349 nan 8.360 nan 0.000 0.494 73 A N 2.016 123.940 122.820 -1.495 0.000 2.366 73 A HA 0.308 4.628 4.320 0.000 0.000 0.250 73 A C -2.286 174.670 177.584 -1.046 0.000 1.099 73 A CA -0.993 49.996 52.037 -1.746 0.000 0.794 73 A CB -0.291 17.608 19.000 -1.833 0.000 1.056 73 A HN 0.026 nan 8.150 nan 0.000 0.499 74 P HA 0.088 nan 4.420 nan 0.000 0.267 74 P C 0.318 177.617 177.300 -0.003 0.000 1.200 74 P CA 0.646 63.499 63.100 -0.412 0.000 0.772 74 P CB 0.425 31.830 31.700 -0.492 0.000 0.855 75 T N -0.916 113.593 114.554 -0.074 0.000 3.258 75 T HA 0.474 4.824 4.350 0.000 0.000 0.259 75 T C 0.648 175.241 174.700 -0.178 0.000 0.963 75 T CA -0.427 61.635 62.100 -0.062 0.000 0.919 75 T CB -0.684 68.059 68.868 -0.209 0.000 1.110 75 T HN 0.461 nan 8.240 nan 0.000 0.550 76 G N 1.802 110.544 108.800 -0.097 0.000 4.677 76 G HA2 0.449 4.409 3.960 0.000 0.000 0.225 76 G HA3 0.449 4.409 3.960 0.000 0.000 0.225 76 G C -0.761 174.133 174.900 -0.011 0.000 0.876 76 G CA -0.847 44.208 45.100 -0.074 0.000 0.652 76 G HN 0.520 nan 8.290 nan 0.000 0.481 77 N N -1.009 117.710 118.700 0.032 0.000 3.316 77 N HA 0.388 5.128 4.740 0.000 0.000 0.300 77 N C 1.240 176.806 175.510 0.093 0.000 1.567 77 N CA -1.084 52.009 53.050 0.071 0.000 0.821 77 N CB 0.346 38.885 38.487 0.087 0.000 1.748 77 N HN -0.192 nan 8.380 nan 0.000 0.603 78 M N -0.617 119.059 119.600 0.127 0.000 2.080 78 M HA -0.013 4.467 4.480 0.000 0.000 0.260 78 M C -0.901 175.460 176.300 0.102 0.000 1.068 78 M CA 1.941 57.309 55.300 0.114 0.000 1.109 78 M CB -2.316 30.368 32.600 0.139 0.000 1.342 78 M HN 0.461 nan 8.290 nan 0.000 0.405 79 P HA -0.075 nan 4.420 nan 0.000 0.215 79 P C 1.931 179.370 177.300 0.232 0.000 1.157 79 P CA 1.526 64.746 63.100 0.201 0.000 0.863 79 P CB -0.088 31.807 31.700 0.324 0.000 0.787 80 S N -0.703 115.065 115.700 0.112 0.000 2.356 80 S HA -0.201 4.269 4.470 0.000 0.000 0.223 80 S C 1.968 176.549 174.600 -0.031 0.000 1.032 80 S CA 1.548 59.702 58.200 -0.077 0.000 1.005 80 S CB -1.186 62.015 63.200 0.000 0.000 0.867 80 S HN 0.047 nan 8.310 nan 0.000 0.449 81 A N 0.700 123.549 122.820 0.049 0.000 1.849 81 A HA -0.141 4.179 4.320 0.000 0.000 0.217 81 A C 2.041 179.678 177.584 0.088 0.000 1.202 81 A CA 1.991 54.059 52.037 0.051 0.000 0.629 81 A CB -1.651 17.391 19.000 0.070 0.000 0.834 81 A HN 0.801 nan 8.150 nan 0.000 0.447 82 Y N 0.412 120.766 120.300 0.091 0.000 2.053 82 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 82 Y C 2.101 178.046 175.900 0.075 0.000 1.159 82 Y CA 2.216 60.411 58.100 0.159 0.000 1.125 82 Y CB -0.431 38.248 38.460 0.365 0.000 0.969 82 Y HN 0.247 nan 8.280 nan 0.000 0.492 83 L N -0.537 120.867 121.223 0.302 0.000 1.990 83 L HA -0.332 4.009 4.340 0.000 0.000 0.213 83 L C 2.441 179.232 176.870 -0.132 0.000 1.072 83 L CA 2.218 57.076 54.840 0.029 0.000 0.755 83 L CB -1.105 40.838 42.059 -0.193 0.000 0.889 83 L HN 0.279 nan 8.230 nan 0.000 0.432 84 T N -0.512 113.963 114.554 -0.132 0.000 2.699 84 T HA -0.191 4.159 4.350 0.000 0.000 0.268 84 T C 1.774 176.402 174.700 -0.120 0.000 1.036 84 T CA 1.401 63.428 62.100 -0.122 0.000 1.147 84 T CB -0.754 68.055 68.868 -0.098 0.000 0.862 84 T HN 0.613 nan 8.240 nan 0.000 0.446 85 G N 1.447 110.161 108.800 -0.144 0.000 2.433 85 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 85 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 85 G C 1.509 176.281 174.900 -0.214 0.000 1.186 85 G CA 0.857 45.856 45.100 -0.169 0.000 0.779 85 G HN 0.428 nan 8.290 nan 0.000 0.543 86 L N 0.222 121.252 121.223 -0.321 0.000 2.042 86 L HA 0.024 4.364 4.340 0.000 0.000 0.210 86 L C 2.518 179.286 176.870 -0.170 0.000 1.076 86 L CA 1.628 56.304 54.840 -0.273 0.000 0.749 86 L CB -0.647 41.244 42.059 -0.280 0.000 0.893 86 L HN 0.202 nan 8.230 nan 0.000 0.432 87 L N 0.031 121.155 121.223 -0.165 0.000 1.994 87 L HA -0.094 4.246 4.340 0.000 0.000 0.208 87 L C 2.555 179.360 176.870 -0.109 0.000 1.071 87 L CA 2.198 56.944 54.840 -0.156 0.000 0.745 87 L CB -1.339 40.624 42.059 -0.160 0.000 0.892 87 L HN 0.292 nan 8.230 nan 0.000 0.431 88 A N -0.456 122.311 122.820 -0.090 0.000 1.892 88 A HA -0.155 4.165 4.320 0.000 0.000 0.218 88 A C 2.356 179.905 177.584 -0.059 0.000 1.188 88 A CA 1.899 53.901 52.037 -0.059 0.000 0.631 88 A CB -1.693 17.276 19.000 -0.051 0.000 0.822 88 A HN 0.561 nan 8.150 nan 0.000 0.447 89 G N -0.406 108.348 108.800 -0.077 0.000 2.422 89 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 89 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 89 G C 1.564 176.429 174.900 -0.058 0.000 1.146 89 G CA 1.014 46.074 45.100 -0.066 0.000 0.769 89 G HN 0.441 nan 8.290 nan 0.000 0.547 90 L N -0.233 120.947 121.223 -0.071 0.000 1.994 90 L HA -0.082 4.258 4.340 0.000 0.000 0.208 90 L C 3.190 180.033 176.870 -0.046 0.000 1.071 90 L CA 1.256 56.059 54.840 -0.063 0.000 0.745 90 L CB -0.394 41.612 42.059 -0.088 0.000 0.892 90 L HN 0.140 nan 8.230 nan 0.000 0.431 91 R N -0.094 120.380 120.500 -0.045 0.000 2.096 91 R HA -0.137 4.203 4.340 0.000 0.000 0.235 91 R C 2.397 178.686 176.300 -0.018 0.000 1.127 91 R CA 1.269 57.355 56.100 -0.023 0.000 0.968 91 R CB -0.511 29.780 30.300 -0.014 0.000 0.861 91 R HN 0.378 nan 8.270 nan 0.000 0.440 92 A N 1.102 123.908 122.820 -0.023 0.000 1.933 92 A HA -0.178 4.142 4.320 0.000 0.000 0.218 92 A C 2.065 179.640 177.584 -0.016 0.000 1.175 92 A CA 1.069 53.096 52.037 -0.018 0.000 0.628 92 A CB -0.266 18.721 19.000 -0.022 0.000 0.814 92 A HN 0.213 nan 8.150 nan 0.000 0.444 93 Q N -0.436 119.352 119.800 -0.020 0.000 2.124 93 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 93 Q C 1.801 177.795 176.000 -0.011 0.000 0.977 93 Q CA 1.313 57.106 55.803 -0.016 0.000 0.850 93 Q CB -0.279 28.448 28.738 -0.019 0.000 0.901 93 Q HN 0.638 nan 8.270 nan 0.000 0.429 94 E N 0.255 120.449 120.200 -0.010 0.000 2.150 94 E HA -0.074 4.276 4.350 0.000 0.000 0.193 94 E C 1.618 178.216 176.600 -0.003 0.000 0.985 94 E CA 0.869 57.266 56.400 -0.005 0.000 0.814 94 E CB -0.043 29.655 29.700 -0.003 0.000 0.752 94 E HN 0.286 nan 8.360 nan 0.000 0.466 95 A N -0.329 122.488 122.820 -0.004 0.000 2.206 95 A HA 0.234 4.554 4.320 0.000 0.000 0.211 95 A C 1.752 179.335 177.584 -0.002 0.000 1.158 95 A CA 1.374 53.409 52.037 -0.002 0.000 0.761 95 A CB -0.081 18.918 19.000 -0.003 0.000 0.801 95 A HN 0.313 nan 8.150 nan 0.000 0.473 96 G N -1.874 106.924 108.800 -0.003 0.000 2.284 96 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 96 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 96 G C 0.304 175.201 174.900 -0.004 0.000 1.009 96 G CA -0.133 44.965 45.100 -0.003 0.000 0.625 96 G HN 0.803 nan 8.290 nan 0.000 0.501 97 V N 1.576 121.488 119.914 -0.004 0.000 2.625 97 V HA 0.152 4.272 4.120 0.000 0.000 0.305 97 V C 1.316 177.407 176.094 -0.005 0.000 1.055 97 V CA 1.978 64.275 62.300 -0.005 0.000 1.209 97 V CB 0.982 32.801 31.823 -0.006 0.000 0.877 97 V HN 0.595 nan 8.190 nan 0.000 0.489 98 E N 2.470 122.668 120.200 -0.003 0.000 2.441 98 E HA 0.148 4.498 4.350 0.000 0.000 0.212 98 E C 0.272 176.873 176.600 0.001 0.000 0.840 98 E CA 0.104 56.502 56.400 -0.002 0.000 1.143 98 E CB 0.853 30.552 29.700 -0.001 0.000 1.153 98 E HN 0.950 nan 8.360 nan 0.000 0.539 99 E N 0.152 120.353 120.200 0.003 0.000 2.390 99 E HA 0.778 5.128 4.350 0.000 0.000 0.277 99 E C -1.159 175.446 176.600 0.008 0.000 0.939 99 E CA -1.108 55.297 56.400 0.008 0.000 0.769 99 E CB 2.498 32.203 29.700 0.008 0.000 1.251 99 E HN 0.017 nan 8.360 nan 0.000 0.450 100 A N 0.964 123.792 122.820 0.014 0.000 2.581 100 A HA 0.651 4.972 4.320 0.000 0.000 0.290 100 A C -1.604 175.994 177.584 0.023 0.000 1.119 100 A CA -0.716 51.329 52.037 0.014 0.000 0.670 100 A CB 1.797 20.802 19.000 0.008 0.000 1.280 100 A HN 0.340 nan 8.150 nan 0.000 0.425 101 V N 0.980 120.907 119.914 0.022 0.000 2.483 101 V HA 0.402 4.522 4.120 0.000 0.000 0.297 101 V C -0.449 175.664 176.094 0.033 0.000 1.027 101 V CA -0.454 61.864 62.300 0.030 0.000 0.855 101 V CB 1.356 33.193 31.823 0.024 0.000 0.995 101 V HN 0.870 nan 8.190 nan 0.000 0.424 102 L N 4.441 125.694 121.223 0.050 0.000 2.615 102 L HA 0.199 4.539 4.340 0.000 0.000 0.271 102 L C 0.310 177.204 176.870 0.040 0.000 1.183 102 L CA 0.919 55.791 54.840 0.053 0.000 0.933 102 L CB 0.105 42.222 42.059 0.096 0.000 1.199 102 L HN 0.706 nan 8.230 nan 0.000 0.487 103 D N 5.686 126.097 120.400 0.018 0.000 2.485 103 D HA 0.091 4.731 4.640 0.000 0.000 0.229 103 D C 1.157 177.451 176.300 -0.011 0.000 1.101 103 D CA -0.306 53.696 54.000 0.003 0.000 0.906 103 D CB 0.522 41.318 40.800 -0.007 0.000 1.019 103 D HN 0.665 nan 8.370 nan 0.000 0.516 104 I N 0.507 121.068 120.570 -0.015 0.000 3.444 104 I HA 0.218 4.388 4.170 0.000 0.000 0.287 104 I C 1.231 177.319 176.117 -0.049 0.000 1.302 104 I CA 0.080 61.352 61.300 -0.047 0.000 1.368 104 I CB -0.304 37.646 38.000 -0.083 0.000 1.048 104 I HN 0.385 nan 8.210 nan 0.000 0.487 105 G N 2.792 111.569 108.800 -0.038 0.000 2.611 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.301 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.301 105 G C 0.321 175.195 174.900 -0.043 0.000 1.233 105 G CA 0.502 45.575 45.100 -0.045 0.000 0.993 105 G HN 0.393 nan 8.290 nan 0.000 0.553 106 L N 1.629 122.825 121.223 -0.044 0.000 2.627 106 L HA 0.231 4.571 4.340 0.000 0.000 0.232 106 L C 0.871 177.716 176.870 -0.041 0.000 1.150 106 L CA -0.034 54.784 54.840 -0.038 0.000 0.917 106 L CB -0.583 41.456 42.059 -0.033 0.000 1.104 106 L HN 0.323 nan 8.230 nan 0.000 0.445 107 N N -0.715 117.952 118.700 -0.055 0.000 2.479 107 N HA 0.194 4.934 4.740 0.000 0.000 0.285 107 N C -0.107 175.349 175.510 -0.090 0.000 1.075 107 N CA -0.318 52.687 53.050 -0.075 0.000 0.967 107 N CB 1.107 39.538 38.487 -0.094 0.000 1.137 107 N HN -0.033 nan 8.380 nan 0.000 0.472 108 S N 2.294 117.942 115.700 -0.086 0.000 2.573 108 S HA 0.082 4.552 4.470 0.000 0.000 0.277 108 S C -1.713 172.799 174.600 -0.147 0.000 1.346 108 S CA -0.626 57.527 58.200 -0.078 0.000 1.034 108 S CB 0.475 63.645 63.200 -0.051 0.000 0.879 108 S HN 0.540 nan 8.310 nan 0.000 0.528 109 P HA 0.149 nan 4.420 nan 0.000 0.227 109 P C -0.671 176.714 177.300 0.142 0.000 1.801 109 P CA -0.235 62.840 63.100 -0.040 0.000 0.971 109 P CB -0.522 31.285 31.700 0.179 0.000 1.653 110 T N 2.966 117.520 114.554 0.001 0.000 2.870 110 T HA 0.199 4.549 4.350 0.000 0.000 0.300 110 T C -2.337 172.528 174.700 0.276 0.000 0.989 110 T CA -0.883 61.283 62.100 0.110 0.000 1.139 110 T CB -0.053 68.827 68.868 0.020 0.000 0.920 110 T HN 0.097 nan 8.240 nan 0.000 0.537 111 P HA 0.149 nan 4.420 nan 0.000 0.261 111 P C 0.962 178.384 177.300 0.202 0.000 1.183 111 P CA 0.929 64.187 63.100 0.264 0.000 0.761 111 P CB 0.199 31.965 31.700 0.111 0.000 0.785 112 G N 1.761 110.715 108.800 0.255 0.000 2.159 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 112 G C 0.463 175.428 174.900 0.109 0.000 0.977 112 G CA -0.065 45.117 45.100 0.136 0.000 0.652 112 G HN 0.557 nan 8.290 nan 0.000 0.531 113 S N -0.368 115.417 115.700 0.141 0.000 2.593 113 S HA 0.354 4.824 4.470 0.000 0.000 0.269 113 S C 1.604 176.203 174.600 -0.002 0.000 1.334 113 S CA 0.232 58.419 58.200 -0.022 0.000 1.015 113 S CB 1.245 64.317 63.200 -0.213 0.000 0.912 113 S HN 0.421 nan 8.310 nan 0.000 0.541 114 K N 0.896 121.279 120.400 -0.028 0.000 2.103 114 K HA -0.136 4.185 4.320 0.000 0.000 0.207 114 K C 2.019 178.614 176.600 -0.009 0.000 1.048 114 K CA 1.457 57.746 56.287 0.005 0.000 0.930 114 K CB -0.572 31.926 32.500 -0.003 0.000 0.716 114 K HN 0.597 nan 8.250 nan 0.000 0.444 115 V N -1.085 118.767 119.914 -0.104 0.000 2.287 115 V HA -0.257 3.863 4.120 0.000 0.000 0.248 115 V C 1.993 178.087 176.094 0.001 0.000 1.053 115 V CA 1.600 63.829 62.300 -0.119 0.000 1.027 115 V CB -1.149 30.517 31.823 -0.262 0.000 0.646 115 V HN 0.174 nan 8.190 nan 0.000 0.447 116 F N 1.240 121.202 119.950 0.020 0.000 2.216 116 F HA -0.015 4.513 4.527 0.000 0.000 0.300 116 F C 2.778 178.603 175.800 0.041 0.000 1.085 116 F CA 0.989 59.005 58.000 0.027 0.000 1.326 116 F CB -0.407 38.612 39.000 0.031 0.000 1.027 116 F HN 0.258 nan 8.300 nan 0.000 0.497 117 A N 0.809 123.775 122.820 0.243 0.000 1.873 117 A HA -0.147 4.173 4.320 0.000 0.000 0.215 117 A C 2.086 179.747 177.584 0.128 0.000 1.186 117 A CA 1.383 53.554 52.037 0.223 0.000 0.616 117 A CB -0.994 18.126 19.000 0.200 0.000 0.823 117 A HN 0.370 nan 8.150 nan 0.000 0.442 118 I N -0.481 120.128 120.570 0.065 0.000 2.264 118 I HA -0.315 3.855 4.170 0.000 0.000 0.248 118 I C 2.819 178.915 176.117 -0.034 0.000 1.111 118 I CA 1.822 63.113 61.300 -0.015 0.000 1.382 118 I CB -0.369 37.622 38.000 -0.014 0.000 1.060 118 I HN 0.548 nan 8.210 nan 0.000 0.418 119 Q N 1.155 120.979 119.800 0.039 0.000 2.046 119 Q HA -0.284 4.056 4.340 0.000 0.000 0.200 119 Q C 2.192 178.174 176.000 -0.029 0.000 0.975 119 Q CA 1.927 57.752 55.803 0.037 0.000 0.836 119 Q CB -0.094 28.730 28.738 0.142 0.000 0.896 119 Q HN 0.506 nan 8.270 nan 0.000 0.428 120 E N -0.834 119.366 120.200 0.001 0.000 2.118 120 E HA -0.180 4.170 4.350 0.000 0.000 0.195 120 E C 1.821 178.340 176.600 -0.135 0.000 0.992 120 E CA 1.191 57.571 56.400 -0.033 0.000 0.804 120 E CB -0.310 29.465 29.700 0.125 0.000 0.741 120 E HN 0.529 nan 8.360 nan 0.000 0.458 121 G N 0.671 109.252 108.800 -0.364 0.000 2.421 121 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 121 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 121 G C 1.665 176.326 174.900 -0.398 0.000 1.171 121 G CA 0.949 45.538 45.100 -0.851 0.000 0.775 121 G HN 0.415 nan 8.290 nan 0.000 0.543 122 A N 0.580 123.252 122.820 -0.246 0.000 1.972 122 A HA 0.077 4.397 4.320 0.000 0.000 0.219 122 A C 2.391 179.909 177.584 -0.110 0.000 1.169 122 A CA 1.172 53.121 52.037 -0.147 0.000 0.635 122 A CB -0.317 18.626 19.000 -0.095 0.000 0.810 122 A HN 0.398 nan 8.150 nan 0.000 0.446 123 I N -0.144 120.355 120.570 -0.117 0.000 2.226 123 I HA -0.225 3.945 4.170 0.000 0.000 0.245 123 I C 1.639 177.703 176.117 -0.089 0.000 1.100 123 I CA 1.476 62.714 61.300 -0.104 0.000 1.374 123 I CB -0.421 37.463 38.000 -0.194 0.000 1.057 123 I HN 0.266 nan 8.210 nan 0.000 0.413 124 D N 1.145 121.489 120.400 -0.093 0.000 2.264 124 D HA -0.072 4.568 4.640 0.000 0.000 0.208 124 D C 2.074 178.352 176.300 -0.037 0.000 0.966 124 D CA 1.105 55.078 54.000 -0.045 0.000 0.864 124 D CB 0.035 40.856 40.800 0.036 0.000 0.933 124 D HN 0.320 nan 8.370 nan 0.000 0.499 125 A N 0.099 122.880 122.820 -0.066 0.000 2.248 125 A HA 0.239 4.559 4.320 0.000 0.000 0.210 125 A C 1.805 179.365 177.584 -0.041 0.000 1.174 125 A CA 1.369 53.370 52.037 -0.058 0.000 0.750 125 A CB -0.303 18.647 19.000 -0.083 0.000 0.780 125 A HN 0.295 nan 8.150 nan 0.000 0.478 126 G N -2.693 106.087 108.800 -0.034 0.000 2.179 126 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 126 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 126 G C -0.045 174.844 174.900 -0.017 0.000 0.990 126 G CA 0.109 45.196 45.100 -0.022 0.000 0.646 126 G HN 0.385 nan 8.290 nan 0.000 0.517 127 L N 1.558 122.768 121.223 -0.023 0.000 2.456 127 L HA 0.548 4.888 4.340 0.000 0.000 0.257 127 L C -0.082 176.792 176.870 0.006 0.000 1.162 127 L CA -0.302 54.531 54.840 -0.012 0.000 0.808 127 L CB 0.886 42.933 42.059 -0.020 0.000 1.136 127 L HN 0.131 nan 8.230 nan 0.000 0.466 128 D N 3.893 124.304 120.400 0.018 0.000 2.477 128 D HA 0.331 4.972 4.640 0.000 0.000 0.239 128 D C -0.684 175.648 176.300 0.052 0.000 1.102 128 D CA 0.104 54.128 54.000 0.040 0.000 0.901 128 D CB 0.815 41.630 40.800 0.025 0.000 1.026 128 D HN 0.254 nan 8.370 nan 0.000 0.515 129 I N 2.189 122.814 120.570 0.092 0.000 2.389 129 I HA 0.229 4.399 4.170 0.000 0.000 0.288 129 I C -2.386 173.839 176.117 0.181 0.000 0.999 129 I CA -2.243 59.118 61.300 0.101 0.000 1.129 129 I CB 1.968 40.014 38.000 0.076 0.000 1.288 129 I HN -0.167 nan 8.210 nan 0.000 0.444 130 P HA -0.015 nan 4.420 nan 0.000 0.260 130 P C -0.830 176.507 177.300 0.063 0.000 1.172 130 P CA 0.767 63.871 63.100 0.007 0.000 0.760 130 P CB 0.185 31.882 31.700 -0.006 0.000 0.773 131 H N 1.396 120.451 119.070 -0.025 0.000 3.199 131 H HA 0.582 5.138 4.556 0.000 0.000 0.292 131 H C -1.130 174.154 175.328 -0.074 0.000 1.600 131 H CA -0.937 55.082 56.048 -0.050 0.000 1.235 131 H CB 1.338 31.071 29.762 -0.049 0.000 1.839 131 H HN 0.156 nan 8.280 nan 0.000 0.623 132 N N 0.289 119.037 118.700 0.079 0.000 2.747 132 N HA 0.089 4.829 4.740 0.000 0.000 0.262 132 N C -0.208 175.303 175.510 0.002 0.000 1.261 132 N CA -0.254 52.788 53.050 -0.015 0.000 0.809 132 N CB 0.948 39.381 38.487 -0.090 0.000 1.450 132 N HN 0.562 nan 8.380 nan 0.000 0.560 133 D N 0.834 121.293 120.400 0.098 0.000 2.191 133 D HA -0.240 4.401 4.640 0.000 0.000 0.195 133 D C 0.268 176.552 176.300 -0.028 0.000 1.003 133 D CA 1.830 55.851 54.000 0.035 0.000 0.867 133 D CB 0.210 41.039 40.800 0.048 0.000 0.926 133 D HN 0.782 nan 8.370 nan 0.000 0.450 134 D N -0.130 120.247 120.400 -0.037 0.000 2.352 134 D HA -0.044 4.596 4.640 0.000 0.000 0.232 134 D C 1.456 177.714 176.300 -0.071 0.000 1.055 134 D CA 0.027 54.002 54.000 -0.042 0.000 0.891 134 D CB 0.342 41.124 40.800 -0.028 0.000 0.897 134 D HN 0.047 nan 8.370 nan 0.000 0.529 135 V N -0.126 119.702 119.914 -0.144 0.000 3.565 135 V HA 0.203 4.323 4.120 0.000 0.000 0.260 135 V C 0.497 176.467 176.094 -0.207 0.000 1.231 135 V CA -0.060 62.104 62.300 -0.227 0.000 1.100 135 V CB -0.023 31.518 31.823 -0.469 0.000 0.807 135 V HN 0.207 nan 8.190 nan 0.000 0.454 136 L N 1.656 122.789 121.223 -0.151 0.000 2.426 136 L HA 0.476 4.816 4.340 0.000 0.000 0.271 136 L C 0.823 177.720 176.870 0.045 0.000 1.169 136 L CA 0.169 54.996 54.840 -0.021 0.000 0.836 136 L CB 0.618 42.679 42.059 0.002 0.000 1.112 136 L HN 0.228 nan 8.230 nan 0.000 0.465 137 A N 2.639 125.515 122.820 0.094 0.000 2.466 137 A HA 0.088 4.408 4.320 0.000 0.000 0.238 137 A C 0.035 177.670 177.584 0.085 0.000 1.074 137 A CA -0.584 51.490 52.037 0.061 0.000 0.774 137 A CB 0.009 19.025 19.000 0.027 0.000 1.015 137 A HN 0.824 nan 8.150 nan 0.000 0.498 138 D N 1.667 122.099 120.400 0.054 0.000 2.434 138 D HA -0.157 4.483 4.640 0.000 0.000 0.252 138 D C 1.113 177.501 176.300 0.147 0.000 1.185 138 D CA -0.410 53.645 54.000 0.092 0.000 0.886 138 D CB 0.209 41.039 40.800 0.050 0.000 1.148 138 D HN 0.823 nan 8.370 nan 0.000 0.483 139 W N 2.447 123.725 121.300 -0.037 0.000 2.231 139 W HA -0.375 4.285 4.660 0.000 0.000 0.315 139 W C 1.314 177.764 176.519 -0.114 0.000 1.283 139 W CA 1.156 58.466 57.345 -0.058 0.000 1.303 139 W CB 0.137 29.581 29.460 -0.026 0.000 1.124 139 W HN 0.448 nan 8.180 nan 0.000 0.516 140 Q N -0.212 119.533 119.800 -0.091 0.000 2.079 140 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 140 Q C 2.174 178.041 176.000 -0.222 0.000 0.974 140 Q CA 1.594 57.266 55.803 -0.219 0.000 0.840 140 Q CB -0.747 27.947 28.738 -0.074 0.000 0.898 140 Q HN 0.470 nan 8.270 nan 0.000 0.430 141 R N 0.040 120.458 120.500 -0.138 0.000 2.115 141 R HA -0.078 4.262 4.340 0.000 0.000 0.230 141 R C 1.890 178.087 176.300 -0.170 0.000 1.111 141 R CA 1.500 57.518 56.100 -0.137 0.000 0.976 141 R CB 0.096 30.221 30.300 -0.292 0.000 0.870 141 R HN 0.162 nan 8.270 nan 0.000 0.445 142 T N 0.247 114.634 114.554 -0.279 0.000 2.821 142 T HA -0.068 4.282 4.350 0.000 0.000 0.267 142 T C 1.749 175.852 174.700 -0.996 0.000 1.046 142 T CA 0.963 62.824 62.100 -0.399 0.000 1.139 142 T CB -0.129 68.576 68.868 -0.272 0.000 0.871 142 T HN 0.296 nan 8.240 nan 0.000 0.454 143 R N 0.120 119.855 120.500 -1.275 0.000 2.073 143 R HA -0.025 4.315 4.340 0.000 0.000 0.234 143 R C 1.995 177.856 176.300 -0.731 0.000 1.134 143 R CA 1.441 56.610 56.100 -1.552 0.000 0.952 143 R CB -0.178 29.570 30.300 -0.919 0.000 0.850 143 R HN 0.564 nan 8.270 nan 0.000 0.433 144 G N -2.340 106.260 108.800 -0.333 0.000 2.318 144 G HA2 -0.190 3.770 3.960 0.000 0.000 0.172 144 G HA3 -0.190 3.770 3.960 0.000 0.000 0.172 144 G C 0.842 175.677 174.900 -0.108 0.000 1.002 144 G CA 0.281 45.303 45.100 -0.129 0.000 0.697 144 G HN 0.414 nan 8.290 nan 0.000 0.483 145 A N 1.300 124.076 122.820 -0.073 0.000 1.958 145 A HA -0.187 4.133 4.320 0.000 0.000 0.221 145 A C 2.070 179.653 177.584 -0.001 0.000 1.178 145 A CA 2.585 54.600 52.037 -0.037 0.000 0.642 145 A CB -1.007 17.970 19.000 -0.038 0.000 0.816 145 A HN 1.313 nan 8.150 nan 0.000 0.453 146 H N -1.196 117.838 119.070 -0.061 0.000 2.456 146 H HA -0.001 4.555 4.556 0.000 0.000 0.296 146 H C 1.889 177.210 175.328 -0.012 0.000 1.079 146 H CA 1.393 57.417 56.048 -0.040 0.000 1.322 146 H CB -0.694 29.032 29.762 -0.059 0.000 1.388 146 H HN 0.521 nan 8.280 nan 0.000 0.538 147 I N 0.664 120.924 120.570 -0.517 0.000 2.876 147 I HA -0.023 4.147 4.170 0.000 0.000 0.264 147 I C 2.384 178.457 176.117 -0.074 0.000 1.204 147 I CA 0.748 61.871 61.300 -0.296 0.000 1.485 147 I CB -0.273 37.530 38.000 -0.328 0.000 1.103 147 I HN 0.314 nan 8.210 nan 0.000 0.446 148 A N 0.146 122.916 122.820 -0.083 0.000 1.898 148 A HA -0.107 4.213 4.320 0.000 0.000 0.214 148 A C 1.921 179.498 177.584 -0.012 0.000 1.183 148 A CA 0.901 52.906 52.037 -0.053 0.000 0.622 148 A CB -0.421 18.551 19.000 -0.046 0.000 0.824 148 A HN 0.447 nan 8.150 nan 0.000 0.444 149 E N -1.690 118.521 120.200 0.019 0.000 2.461 149 E HA -0.061 4.289 4.350 0.000 0.000 0.196 149 E C 0.612 177.279 176.600 0.113 0.000 1.129 149 E CA 0.161 56.588 56.400 0.045 0.000 0.902 149 E CB -0.058 29.669 29.700 0.045 0.000 0.963 149 E HN 0.767 nan 8.360 nan 0.000 0.503 150 Y N -0.032 120.229 120.300 -0.065 0.000 2.638 150 Y HA 0.065 4.615 4.550 0.000 0.000 0.275 150 Y C 1.602 177.457 175.900 -0.074 0.000 1.122 150 Y CA 0.226 58.290 58.100 -0.061 0.000 1.266 150 Y CB 0.513 38.928 38.460 -0.075 0.000 1.317 150 Y HN -0.067 nan 8.280 nan 0.000 0.501 151 D N 0.325 120.665 120.400 -0.100 0.000 2.347 151 D HA -0.135 4.505 4.640 0.000 0.000 0.215 151 D C 1.327 177.541 176.300 -0.143 0.000 0.976 151 D CA 0.663 54.545 54.000 -0.197 0.000 0.884 151 D CB 0.311 41.001 40.800 -0.185 0.000 0.915 151 D HN 0.380 nan 8.370 nan 0.000 0.526 152 E N 0.432 120.580 120.200 -0.087 0.000 2.208 152 E HA -0.075 4.275 4.350 0.000 0.000 0.193 152 E C 0.184 176.739 176.600 -0.075 0.000 0.988 152 E CA 0.626 56.988 56.400 -0.064 0.000 0.828 152 E CB 0.024 29.706 29.700 -0.030 0.000 0.763 152 E HN 0.290 nan 8.360 nan 0.000 0.478 153 Q N 0.485 120.224 119.800 -0.101 0.000 2.503 153 Q HA 0.236 4.576 4.340 0.000 0.000 0.227 153 Q C -0.329 175.563 176.000 -0.179 0.000 1.109 153 Q CA -0.414 55.323 55.803 -0.111 0.000 0.922 153 Q CB 1.163 29.847 28.738 -0.089 0.000 1.249 153 Q HN 0.164 nan 8.270 nan 0.000 0.530 154 L N 1.254 122.398 121.223 -0.131 0.000 2.613 154 L HA 0.233 4.573 4.340 0.000 0.000 0.200 154 L C 1.253 178.062 176.870 -0.102 0.000 1.467 154 L CA 0.995 55.755 54.840 -0.134 0.000 2.933 154 L CB 0.018 42.012 42.059 -0.108 0.000 2.750 154 L HN 0.799 nan 8.230 nan 0.000 0.990 155 E N -1.298 118.857 120.200 -0.075 0.000 4.756 155 E HA -0.241 4.109 4.350 0.000 0.000 0.242 155 E C -0.423 176.145 176.600 -0.053 0.000 0.834 155 E CA 1.362 57.729 56.400 -0.055 0.000 2.024 155 E CB -0.757 28.913 29.700 -0.049 0.000 1.768 155 E HN 0.600 nan 8.360 nan 0.000 0.481 156 E N 0.665 120.825 120.200 -0.068 0.000 2.361 156 E HA 0.305 4.655 4.350 0.000 0.000 0.270 156 E C -2.709 173.843 176.600 -0.079 0.000 0.911 156 E CA -1.787 54.578 56.400 -0.058 0.000 0.818 156 E CB 1.976 31.647 29.700 -0.048 0.000 1.332 156 E HN 0.004 nan 8.360 nan 0.000 0.402 157 P HA -0.106 nan 4.420 nan 0.000 0.266 157 P C 0.435 177.694 177.300 -0.068 0.000 1.186 157 P CA -0.117 62.938 63.100 -0.074 0.000 0.767 157 P CB 0.653 32.331 31.700 -0.037 0.000 0.820 158 L N 3.953 125.106 121.223 -0.116 0.000 1.961 158 L HA -0.034 4.306 4.340 0.000 0.000 0.209 158 L C 0.419 177.361 176.870 0.119 0.000 1.075 158 L CA 1.648 56.441 54.840 -0.079 0.000 0.749 158 L CB -1.138 40.782 42.059 -0.232 0.000 0.890 158 L HN 0.244 nan 8.230 nan 0.000 0.433 159 Y N 0.776 121.081 120.300 0.008 0.000 2.537 159 Y HA 0.104 4.655 4.550 0.000 0.000 0.339 159 Y C 1.854 177.763 175.900 0.016 0.000 1.066 159 Y CA 0.006 58.114 58.100 0.014 0.000 1.357 159 Y CB 0.220 38.714 38.460 0.056 0.000 1.175 159 Y HN 0.240 nan 8.280 nan 0.000 0.525 160 S N 3.220 119.012 115.700 0.153 0.000 2.335 160 S HA -0.021 4.449 4.470 0.000 0.000 0.216 160 S C 1.279 175.923 174.600 0.074 0.000 1.032 160 S CA 0.726 58.975 58.200 0.081 0.000 1.000 160 S CB -0.617 62.609 63.200 0.044 0.000 0.928 160 S HN 0.937 nan 8.310 nan 0.000 0.434 161 G N 2.206 111.034 108.800 0.047 0.000 2.272 161 G HA2 0.111 4.071 3.960 0.000 0.000 0.247 161 G HA3 0.111 4.071 3.960 0.000 0.000 0.247 161 G C -0.621 174.338 174.900 0.098 0.000 1.272 161 G CA -0.285 44.840 45.100 0.040 0.000 0.921 161 G HN 0.508 nan 8.290 nan 0.000 0.495 162 D N 2.002 122.453 120.400 0.085 0.000 2.422 162 D HA -0.073 4.567 4.640 0.000 0.000 0.283 162 D C 0.296 176.694 176.300 0.164 0.000 1.428 162 D CA 0.513 54.574 54.000 0.101 0.000 1.117 162 D CB 0.296 41.127 40.800 0.052 0.000 1.120 162 D HN 0.321 nan 8.370 nan 0.000 0.543 163 F N 2.613 122.584 119.950 0.035 0.000 2.485 163 F HA 0.052 4.579 4.527 0.000 0.000 0.274 163 F C 0.316 176.139 175.800 0.038 0.000 0.963 163 F CA 0.426 58.450 58.000 0.041 0.000 1.169 163 F CB 0.575 39.640 39.000 0.108 0.000 1.145 163 F HN 0.296 nan 8.300 nan 0.000 0.682 164 D N -0.851 119.513 120.400 -0.061 0.000 2.804 164 D HA 0.282 4.922 4.640 0.000 0.000 0.309 164 D C 0.020 176.278 176.300 -0.071 0.000 1.311 164 D CA 0.100 53.985 54.000 -0.192 0.000 0.765 164 D CB 0.636 41.165 40.800 -0.451 0.000 1.293 164 D HN 0.354 nan 8.370 nan 0.000 0.434 165 A N 0.651 123.410 122.820 -0.100 0.000 1.935 165 A HA 0.451 4.771 4.320 0.000 0.000 0.211 165 A C 2.048 179.565 177.584 -0.111 0.000 1.388 165 A CA 2.184 54.169 52.037 -0.087 0.000 0.600 165 A CB -1.469 17.483 19.000 -0.080 0.000 1.011 165 A HN 1.149 nan 8.150 nan 0.000 0.481 166 A N -1.112 121.644 122.820 -0.106 0.000 2.259 166 A HA 0.242 4.562 4.320 0.000 0.000 0.212 166 A C 0.055 177.573 177.584 -0.109 0.000 1.178 166 A CA 0.997 52.970 52.037 -0.106 0.000 0.734 166 A CB -0.892 18.060 19.000 -0.080 0.000 0.774 166 A HN 0.675 nan 8.150 nan 0.000 0.481 167 D N -2.661 117.678 120.400 -0.102 0.000 10.873 167 D HA -0.152 4.488 4.640 0.000 0.000 0.355 167 D C -0.645 175.677 176.300 0.037 0.000 3.125 167 D CA 1.040 55.035 54.000 -0.009 0.000 2.637 167 D CB -0.548 40.175 40.800 -0.129 0.000 1.188 167 D HN 0.271 nan 8.370 nan 0.000 0.939 168 L N 1.552 122.882 121.223 0.179 0.000 2.356 168 L HA 0.274 4.614 4.340 0.000 0.000 0.264 168 L C -1.599 175.398 176.870 0.211 0.000 1.029 168 L CA -1.571 53.361 54.840 0.153 0.000 0.897 168 L CB 1.523 43.658 42.059 0.125 0.000 1.256 168 L HN 0.118 nan 8.230 nan 0.000 0.444 169 P HA -0.047 nan 4.420 nan 0.000 0.237 169 P C 0.801 178.202 177.300 0.169 0.000 1.178 169 P CA 0.661 63.825 63.100 0.107 0.000 0.766 169 P CB 0.426 32.126 31.700 -0.000 0.000 0.876 170 E N -2.237 118.062 120.200 0.164 0.000 2.371 170 E HA -0.126 4.224 4.350 0.000 0.000 0.194 170 E C 1.673 178.424 176.600 0.252 0.000 1.012 170 E CA 0.509 57.008 56.400 0.164 0.000 0.860 170 E CB -0.698 29.053 29.700 0.085 0.000 0.811 170 E HN 0.462 nan 8.360 nan 0.000 0.502 171 H N -1.158 118.039 119.070 0.212 0.000 2.421 171 H HA -0.150 4.406 4.556 0.000 0.000 0.298 171 H C 1.683 177.252 175.328 0.402 0.000 1.087 171 H CA 1.049 57.258 56.048 0.269 0.000 1.330 171 H CB 0.045 29.949 29.762 0.235 0.000 1.388 171 H HN 0.243 nan 8.280 nan 0.000 0.526 172 F N 1.526 121.714 119.950 0.396 0.000 2.102 172 F HA -0.187 4.340 4.527 0.000 0.000 0.298 172 F C 1.635 177.512 175.800 0.128 0.000 1.105 172 F CA 2.007 60.148 58.000 0.235 0.000 1.239 172 F CB -0.278 38.748 39.000 0.043 0.000 0.991 172 F HN 0.175 nan 8.300 nan 0.000 0.474 173 D N 0.173 120.700 120.400 0.212 0.000 2.123 173 D HA -0.183 4.457 4.640 0.000 0.000 0.196 173 D C 2.094 178.416 176.300 0.036 0.000 0.992 173 D CA 1.805 55.851 54.000 0.076 0.000 0.833 173 D CB -0.276 40.609 40.800 0.142 0.000 0.954 173 D HN 0.481 nan 8.370 nan 0.000 0.455 174 E N -0.271 119.998 120.200 0.117 0.000 2.017 174 E HA -0.134 4.216 4.350 0.000 0.000 0.193 174 E C 1.885 178.553 176.600 0.114 0.000 0.997 174 E CA 0.441 56.911 56.400 0.116 0.000 0.804 174 E CB -0.104 29.677 29.700 0.136 0.000 0.757 174 E HN 0.106 nan 8.360 nan 0.000 0.448 175 L N 1.421 122.755 121.223 0.185 0.000 2.201 175 L HA -0.135 4.205 4.340 0.000 0.000 0.212 175 L C 2.264 179.100 176.870 -0.058 0.000 1.105 175 L CA 1.542 56.453 54.840 0.118 0.000 0.775 175 L CB -0.396 41.776 42.059 0.189 0.000 0.913 175 L HN -0.015 nan 8.230 nan 0.000 0.440 176 R N -0.131 120.261 120.500 -0.180 0.000 2.061 176 R HA -0.233 4.107 4.340 0.000 0.000 0.230 176 R C 2.214 178.467 176.300 -0.078 0.000 1.140 176 R CA 1.672 57.641 56.100 -0.218 0.000 0.940 176 R CB -0.357 29.674 30.300 -0.448 0.000 0.839 176 R HN 0.505 nan 8.270 nan 0.000 0.429 177 E N 0.245 120.420 120.200 -0.041 0.000 2.130 177 E HA -0.168 4.183 4.350 0.000 0.000 0.196 177 E C 1.603 178.204 176.600 0.002 0.000 0.998 177 E CA 2.448 58.848 56.400 0.000 0.000 0.806 177 E CB -0.552 29.160 29.700 0.021 0.000 0.738 177 E HN 0.341 nan 8.360 nan 0.000 0.459 178 T N 0.862 115.420 114.554 0.007 0.000 2.759 178 T HA -0.111 4.240 4.350 0.000 0.000 0.269 178 T C 1.697 176.381 174.700 -0.027 0.000 1.042 178 T CA 1.525 63.635 62.100 0.017 0.000 1.140 178 T CB -0.236 68.666 68.868 0.056 0.000 0.864 178 T HN 0.163 nan 8.240 nan 0.000 0.455 179 L N -0.028 121.154 121.223 -0.068 0.000 2.109 179 L HA 0.032 4.372 4.340 0.000 0.000 0.207 179 L C 2.165 178.995 176.870 -0.067 0.000 1.086 179 L CA 0.595 55.367 54.840 -0.114 0.000 0.760 179 L CB -0.480 41.497 42.059 -0.136 0.000 0.910 179 L HN 0.207 nan 8.230 nan 0.000 0.437 180 L N -0.232 120.972 121.223 -0.032 0.000 2.353 180 L HA -0.118 4.222 4.340 0.000 0.000 0.220 180 L C 0.840 177.703 176.870 -0.011 0.000 1.133 180 L CA 0.925 55.756 54.840 -0.015 0.000 0.798 180 L CB -0.719 41.342 42.059 0.002 0.000 0.922 180 L HN 0.182 nan 8.230 nan 0.000 0.445 181 D N -0.977 119.418 120.400 -0.009 0.000 2.414 181 D HA 0.126 4.766 4.640 0.000 0.000 0.242 181 D C 1.432 177.732 176.300 -0.001 0.000 1.129 181 D CA 0.694 54.695 54.000 0.002 0.000 0.885 181 D CB 1.442 42.249 40.800 0.013 0.000 1.198 181 D HN 0.062 nan 8.370 nan 0.000 0.437 182 G N 2.782 111.585 108.800 0.005 0.000 2.464 182 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 182 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 182 G C 0.979 175.888 174.900 0.014 0.000 1.138 182 G CA 0.317 45.421 45.100 0.006 0.000 0.793 182 G HN 0.539 nan 8.290 nan 0.000 0.539 183 D N 0.540 120.953 120.400 0.022 0.000 2.098 183 D HA -0.117 4.523 4.640 0.000 0.000 0.207 183 D C 1.559 177.887 176.300 0.046 0.000 0.979 183 D CA 0.216 54.235 54.000 0.033 0.000 0.878 183 D CB -0.661 40.162 40.800 0.037 0.000 1.028 183 D HN 0.245 nan 8.370 nan 0.000 0.452 184 I N 1.750 122.358 120.570 0.064 0.000 2.749 184 I HA -0.301 3.869 4.170 0.000 0.000 0.137 184 I C -0.521 175.680 176.117 0.139 0.000 0.886 184 I CA 0.466 61.833 61.300 0.111 0.000 2.767 184 I CB 0.260 38.295 38.000 0.059 0.000 0.567 184 I HN 0.116 nan 8.210 nan 0.000 0.352 185 E N 8.194 128.518 120.200 0.208 0.000 1.774 185 E HA 0.187 4.537 4.350 0.000 0.000 0.265 185 E C 0.024 176.803 176.600 0.300 0.000 1.207 185 E CA -0.255 56.255 56.400 0.183 0.000 1.054 185 E CB 0.248 30.014 29.700 0.110 0.000 1.074 185 E HN 0.466 nan 8.360 nan 0.000 0.433 186 L N 0.000 121.338 121.223 0.192 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.940 54.840 0.167 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