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 1yhq_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 0.000 177.338 177.584 -0.410 0.000 1.274 1 A CA 0.000 51.750 52.037 -0.479 0.000 0.836 1 A CB 0.000 18.613 19.000 -0.646 0.000 0.831 2 T N 0.259 114.470 114.554 -0.573 0.000 2.942 2 T HA 0.441 4.791 4.350 0.000 0.000 0.265 2 T C 0.975 175.636 174.700 -0.065 0.000 1.062 2 T CA 1.630 63.593 62.100 -0.227 0.000 1.139 2 T CB 0.062 68.859 68.868 -0.118 0.000 0.883 2 T HN 1.545 nan 8.240 nan 0.000 0.468 3 G N 0.285 109.088 108.800 0.005 0.000 2.428 3 G HA2 0.417 4.377 3.960 0.000 0.000 0.304 3 G HA3 0.417 4.377 3.960 0.000 0.000 0.304 3 G C -2.433 172.514 174.900 0.078 0.000 1.303 3 G CA -0.811 44.313 45.100 0.040 0.000 0.825 3 G HN -0.210 nan 8.290 nan 0.000 0.484 4 P HA -0.042 nan 4.420 nan 0.000 0.215 4 P C 1.668 179.006 177.300 0.063 0.000 1.153 4 P CA 0.931 64.061 63.100 0.050 0.000 0.853 4 P CB 0.214 31.933 31.700 0.031 0.000 0.788 5 R N -2.154 118.387 120.500 0.069 0.000 2.275 5 R HA -0.005 4.335 4.340 0.000 0.000 0.199 5 R C 0.590 176.930 176.300 0.067 0.000 0.989 5 R CA -0.162 55.970 56.100 0.053 0.000 1.016 5 R CB -0.483 29.840 30.300 0.039 0.000 0.918 5 R HN 0.141 nan 8.270 nan 0.000 0.473 6 Y N 1.541 121.839 120.300 -0.004 0.000 2.702 6 Y HA -0.059 4.491 4.550 0.000 0.000 0.336 6 Y C -0.260 175.637 175.900 -0.006 0.000 1.235 6 Y CA 0.292 58.390 58.100 -0.003 0.000 1.492 6 Y CB 0.529 38.987 38.460 -0.002 0.000 1.308 6 Y HN -0.223 nan 8.280 nan 0.000 0.589 7 K N 5.014 125.033 120.400 -0.635 0.000 2.367 7 K HA 0.458 4.778 4.320 0.000 0.000 0.263 7 K C -2.035 174.344 176.600 -0.369 0.000 1.000 7 K CA -0.511 55.554 56.287 -0.369 0.000 0.891 7 K CB 0.573 32.899 32.500 -0.290 0.000 1.117 7 K HN 0.426 nan 8.250 nan 0.000 0.443 8 V N 7.072 126.960 119.914 -0.042 0.000 2.432 8 V HA 0.365 4.485 4.120 0.000 0.000 0.275 8 V C -1.823 174.270 176.094 -0.001 0.000 1.043 8 V CA -1.727 60.617 62.300 0.074 0.000 0.925 8 V CB 0.925 32.837 31.823 0.148 0.000 0.985 8 V HN 0.813 nan 8.190 nan 0.000 0.466 9 P HA 0.139 nan 4.420 nan 0.000 0.271 9 P C 0.067 177.352 177.300 -0.025 0.000 1.238 9 P CA -0.226 62.862 63.100 -0.020 0.000 0.794 9 P CB 0.373 32.080 31.700 0.011 0.000 0.959 10 M N 0.838 120.395 119.600 -0.073 0.000 2.245 10 M HA 0.053 4.533 4.480 0.000 0.000 0.330 10 M C 1.996 178.300 176.300 0.008 0.000 1.098 10 M CA 0.357 55.604 55.300 -0.088 0.000 1.172 10 M CB 0.255 32.689 32.600 -0.277 0.000 1.467 10 M HN 0.369 nan 8.290 nan 0.000 0.454 11 R N 1.372 121.890 120.500 0.029 0.000 2.115 11 R HA -0.169 4.171 4.340 0.000 0.000 0.239 11 R C 1.769 178.126 176.300 0.096 0.000 1.133 11 R CA 2.029 58.164 56.100 0.058 0.000 0.935 11 R CB -0.064 30.267 30.300 0.052 0.000 0.853 11 R HN 0.593 nan 8.270 nan 0.000 0.433 12 R N -0.180 120.415 120.500 0.158 0.000 2.341 12 R HA -0.126 4.214 4.340 0.000 0.000 0.213 12 R C 2.082 178.503 176.300 0.201 0.000 1.082 12 R CA 0.790 56.996 56.100 0.177 0.000 1.017 12 R CB -0.130 30.287 30.300 0.196 0.000 0.860 12 R HN 0.098 nan 8.270 nan 0.000 0.473 13 R N 1.261 121.887 120.500 0.211 0.000 2.112 13 R HA 0.032 4.373 4.340 0.000 0.000 0.216 13 R C 1.884 178.243 176.300 0.098 0.000 1.080 13 R CA 1.126 57.329 56.100 0.171 0.000 0.996 13 R CB 0.001 30.381 30.300 0.132 0.000 0.902 13 R HN 0.050 nan 8.270 nan 0.000 0.449 14 R N 0.600 121.146 120.500 0.078 0.000 2.070 14 R HA -0.070 4.270 4.340 0.000 0.000 0.233 14 R C 2.003 178.336 176.300 0.055 0.000 1.137 14 R CA 1.905 58.041 56.100 0.061 0.000 0.945 14 R CB -0.464 29.868 30.300 0.054 0.000 0.845 14 R HN 0.348 nan 8.270 nan 0.000 0.430 15 E N 0.651 120.884 120.200 0.055 0.000 2.396 15 E HA -0.084 4.266 4.350 0.000 0.000 0.200 15 E C 0.397 177.021 176.600 0.039 0.000 1.023 15 E CA 0.495 56.921 56.400 0.043 0.000 0.857 15 E CB -0.073 29.652 29.700 0.042 0.000 0.775 15 E HN 0.438 nan 8.360 nan 0.000 0.525 16 A N 1.149 123.998 122.820 0.049 0.000 2.667 16 A HA -0.291 4.029 4.320 0.000 0.000 0.298 16 A C 1.014 178.612 177.584 0.024 0.000 1.483 16 A CA 1.366 53.427 52.037 0.040 0.000 0.738 16 A CB -1.750 17.269 19.000 0.032 0.000 1.067 16 A HN 0.450 nan 8.150 nan 0.000 0.451 17 R N -1.251 119.260 120.500 0.019 0.000 2.435 17 R HA 0.168 4.508 4.340 0.000 0.000 0.221 17 R C -0.114 176.159 176.300 -0.044 0.000 0.885 17 R CA 0.741 56.837 56.100 -0.007 0.000 1.018 17 R CB 0.549 30.848 30.300 -0.003 0.000 1.259 17 R HN 0.416 nan 8.270 nan 0.000 0.597 18 T N 1.544 116.060 114.554 -0.063 0.000 2.815 18 T HA 0.107 4.457 4.350 0.000 0.000 0.289 18 T C -1.287 173.302 174.700 -0.185 0.000 1.000 18 T CA -0.624 61.353 62.100 -0.205 0.000 0.958 18 T CB 2.109 70.708 68.868 -0.448 0.000 0.944 18 T HN -0.050 nan 8.240 nan 0.000 0.442 19 D N 2.448 122.763 120.400 -0.142 0.000 2.422 19 D HA 0.110 4.750 4.640 0.000 0.000 0.227 19 D C 0.376 176.629 176.300 -0.079 0.000 1.190 19 D CA -0.333 53.649 54.000 -0.030 0.000 0.905 19 D CB 0.348 41.152 40.800 0.006 0.000 1.034 19 D HN 0.516 nan 8.370 nan 0.000 0.507 20 Y N 2.080 122.388 120.300 0.013 0.000 2.274 20 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 20 Y C 2.384 178.235 175.900 -0.082 0.000 1.145 20 Y CA 1.082 59.154 58.100 -0.047 0.000 1.203 20 Y CB 0.018 38.421 38.460 -0.095 0.000 0.984 20 Y HN 0.616 nan 8.280 nan 0.000 0.533 21 H N -0.588 118.559 119.070 0.130 0.000 2.357 21 H HA -0.176 4.380 4.556 0.000 0.000 0.301 21 H C 2.140 177.492 175.328 0.040 0.000 1.082 21 H CA 1.751 57.844 56.048 0.076 0.000 1.342 21 H CB -0.150 29.645 29.762 0.055 0.000 1.389 21 H HN 0.447 nan 8.280 nan 0.000 0.511 22 Q N 1.084 120.963 119.800 0.133 0.000 2.119 22 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 22 Q C 2.468 178.481 176.000 0.022 0.000 0.972 22 Q CA 1.136 56.977 55.803 0.062 0.000 0.847 22 Q CB 0.145 28.902 28.738 0.033 0.000 0.903 22 Q HN 0.239 nan 8.270 nan 0.000 0.433 23 R N -0.032 120.458 120.500 -0.017 0.000 2.083 23 R HA -0.199 4.141 4.340 0.000 0.000 0.237 23 R C 2.285 178.582 176.300 -0.006 0.000 1.137 23 R CA 1.503 57.574 56.100 -0.047 0.000 0.951 23 R CB -0.432 29.785 30.300 -0.138 0.000 0.851 23 R HN 0.345 nan 8.270 nan 0.000 0.434 24 L N 1.088 122.322 121.223 0.018 0.000 1.970 24 L HA -0.144 4.196 4.340 0.000 0.000 0.212 24 L C 2.175 179.060 176.870 0.024 0.000 1.071 24 L CA 1.911 56.764 54.840 0.023 0.000 0.751 24 L CB -0.628 41.442 42.059 0.019 0.000 0.889 24 L HN 0.095 nan 8.230 nan 0.000 0.432 25 R N -1.163 119.358 120.500 0.036 0.000 2.117 25 R HA -0.201 4.139 4.340 0.000 0.000 0.243 25 R C 2.103 178.415 176.300 0.021 0.000 1.143 25 R CA 1.546 57.666 56.100 0.033 0.000 0.968 25 R CB -0.595 29.731 30.300 0.043 0.000 0.863 25 R HN 0.284 nan 8.270 nan 0.000 0.444 26 L N 0.359 121.591 121.223 0.016 0.000 2.005 26 L HA -0.097 4.243 4.340 0.000 0.000 0.207 26 L C 1.885 178.759 176.870 0.006 0.000 1.072 26 L CA 1.661 56.506 54.840 0.009 0.000 0.744 26 L CB -0.638 41.421 42.059 -0.001 0.000 0.895 26 L HN 0.201 nan 8.230 nan 0.000 0.433 27 L N -0.998 120.228 121.223 0.004 0.000 2.450 27 L HA -0.212 4.128 4.340 0.000 0.000 0.224 27 L C 2.297 179.171 176.870 0.007 0.000 1.149 27 L CA 0.734 55.577 54.840 0.005 0.000 0.816 27 L CB -0.533 41.529 42.059 0.006 0.000 0.932 27 L HN 0.291 nan 8.230 nan 0.000 0.449 28 K N 0.040 120.446 120.400 0.010 0.000 2.211 28 K HA -0.114 4.206 4.320 0.000 0.000 0.203 28 K C 2.373 178.977 176.600 0.007 0.000 1.050 28 K CA 1.433 57.726 56.287 0.009 0.000 0.945 28 K CB -0.078 32.429 32.500 0.012 0.000 0.732 28 K HN 0.392 nan 8.250 nan 0.000 0.451 29 S N -0.115 115.589 115.700 0.007 0.000 2.383 29 S HA -0.128 4.342 4.470 0.000 0.000 0.229 29 S C 1.770 176.372 174.600 0.003 0.000 1.030 29 S CA 1.268 59.471 58.200 0.005 0.000 1.002 29 S CB -0.575 62.628 63.200 0.006 0.000 0.829 29 S HN 0.482 nan 8.310 nan 0.000 0.467 30 G N 0.859 109.661 108.800 0.003 0.000 2.176 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 30 G C 0.053 174.953 174.900 0.001 0.000 0.979 30 G CA 0.456 45.557 45.100 0.002 0.000 0.641 30 G HN 0.663 nan 8.290 nan 0.000 0.530 31 K N 0.627 121.028 120.400 0.002 0.000 2.109 31 K HA 0.559 4.879 4.320 0.000 0.000 0.243 31 K C -2.488 174.111 176.600 -0.000 0.000 1.006 31 K CA -1.900 54.388 56.287 0.001 0.000 0.917 31 K CB 0.854 33.356 32.500 0.003 0.000 1.081 31 K HN 0.009 nan 8.250 nan 0.000 0.468 32 P HA 0.188 nan 4.420 nan 0.000 0.276 32 P C -0.995 176.302 177.300 -0.004 0.000 1.244 32 P CA -0.361 62.736 63.100 -0.004 0.000 0.801 32 P CB 0.661 32.357 31.700 -0.006 0.000 1.006 33 R N 1.150 121.646 120.500 -0.007 0.000 2.428 33 R HA 0.437 4.777 4.340 0.000 0.000 0.294 33 R C -0.564 175.729 176.300 -0.011 0.000 1.000 33 R CA -0.923 55.172 56.100 -0.008 0.000 0.960 33 R CB 0.582 30.875 30.300 -0.012 0.000 1.076 33 R HN 0.341 nan 8.270 nan 0.000 0.475 34 L N 4.407 125.625 121.223 -0.008 0.000 2.315 34 L HA 0.218 4.558 4.340 0.000 0.000 0.278 34 L C -0.880 175.980 176.870 -0.016 0.000 1.088 34 L CA -0.314 54.518 54.840 -0.014 0.000 0.899 34 L CB 1.149 43.202 42.059 -0.010 0.000 1.277 34 L HN 0.312 nan 8.230 nan 0.000 0.431 35 V N 5.288 125.188 119.914 -0.023 0.000 2.397 35 V HA 0.413 4.533 4.120 0.000 0.000 0.262 35 V C 0.864 176.936 176.094 -0.036 0.000 1.047 35 V CA 0.040 62.323 62.300 -0.028 0.000 1.003 35 V CB 0.235 32.040 31.823 -0.029 0.000 1.037 35 V HN 0.867 nan 8.190 nan 0.000 0.480 36 A N 7.661 130.458 122.820 -0.039 0.000 2.249 36 A HA 0.829 5.149 4.320 0.000 0.000 0.314 36 A C -0.038 177.511 177.584 -0.058 0.000 1.290 36 A CA -0.680 51.327 52.037 -0.051 0.000 0.893 36 A CB 0.441 19.411 19.000 -0.050 0.000 1.165 36 A HN 0.655 nan 8.150 nan 0.000 0.530 37 R N 1.768 122.231 120.500 -0.061 0.000 2.795 37 R HA 0.585 4.925 4.340 0.000 0.000 0.275 37 R C -0.940 175.323 176.300 -0.062 0.000 0.981 37 R CA -0.536 55.530 56.100 -0.056 0.000 0.917 37 R CB 2.128 32.404 30.300 -0.041 0.000 1.202 37 R HN 0.802 nan 8.270 nan 0.000 0.469 38 K N 0.105 120.475 120.400 -0.051 0.000 2.340 38 K HA 0.582 4.902 4.320 0.000 0.000 0.244 38 K C -0.479 176.108 176.600 -0.021 0.000 0.973 38 K CA -0.628 55.632 56.287 -0.044 0.000 0.828 38 K CB 2.478 34.949 32.500 -0.047 0.000 1.226 38 K HN 0.435 nan 8.250 nan 0.000 0.437 39 S N -0.141 115.554 115.700 -0.008 0.000 2.667 39 S HA 0.247 4.718 4.470 0.000 0.000 0.292 39 S C 0.356 174.954 174.600 -0.003 0.000 1.126 39 S CA -0.730 57.479 58.200 0.016 0.000 0.881 39 S CB 1.114 64.357 63.200 0.071 0.000 1.132 39 S HN 0.634 nan 8.310 nan 0.000 0.492 40 N N 1.314 120.012 118.700 -0.002 0.000 2.205 40 N HA -0.024 4.716 4.740 0.000 0.000 0.186 40 N C 0.971 176.450 175.510 -0.052 0.000 1.015 40 N CA 1.286 54.326 53.050 -0.017 0.000 0.862 40 N CB -0.054 38.429 38.487 -0.008 0.000 0.986 40 N HN 0.531 nan 8.380 nan 0.000 0.429 41 K N -1.274 119.071 120.400 -0.092 0.000 2.399 41 K HA 0.135 4.455 4.320 0.000 0.000 0.196 41 K C 0.176 176.513 176.600 -0.440 0.000 1.117 41 K CA 0.227 56.357 56.287 -0.261 0.000 0.965 41 K CB 0.714 33.012 32.500 -0.335 0.000 0.983 41 K HN 0.169 nan 8.250 nan 0.000 0.531 42 H N -0.682 118.388 119.070 0.000 0.000 2.864 42 H HA 0.443 4.999 4.556 0.000 0.000 0.354 42 H C -1.012 174.221 175.328 -0.158 0.000 1.208 42 H CA -0.790 55.216 56.048 -0.070 0.000 1.191 42 H CB 2.079 31.814 29.762 -0.045 0.000 1.889 42 H HN -0.304 nan 8.280 nan 0.000 0.574 43 V N 1.440 121.289 119.914 -0.109 0.000 2.623 43 V HA 0.317 4.438 4.120 0.000 0.000 0.304 43 V C -0.229 175.691 176.094 -0.290 0.000 1.054 43 V CA -0.704 61.500 62.300 -0.160 0.000 0.882 43 V CB 2.480 34.244 31.823 -0.098 0.000 1.002 43 V HN 0.621 nan 8.190 nan 0.000 0.424 44 R N 3.770 124.135 120.500 -0.225 0.000 2.637 44 R HA 0.878 5.218 4.340 0.000 0.000 0.291 44 R C -0.831 175.409 176.300 -0.101 0.000 0.963 44 R CA -0.263 55.725 56.100 -0.186 0.000 0.901 44 R CB 1.930 32.156 30.300 -0.124 0.000 1.160 44 R HN 0.819 nan 8.270 nan 0.000 0.457 45 A N 3.977 126.749 122.820 -0.080 0.000 2.353 45 A HA 0.443 4.763 4.320 0.000 0.000 0.299 45 A C -1.314 176.243 177.584 -0.044 0.000 1.089 45 A CA -0.687 51.312 52.037 -0.064 0.000 0.736 45 A CB 1.603 20.555 19.000 -0.079 0.000 1.195 45 A HN 0.767 nan 8.150 nan 0.000 0.447 46 Q N 1.397 121.176 119.800 -0.035 0.000 2.394 46 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 46 Q C -1.307 174.678 176.000 -0.025 0.000 1.089 46 Q CA -0.865 54.923 55.803 -0.025 0.000 0.812 46 Q CB 2.651 31.379 28.738 -0.017 0.000 1.353 46 Q HN 0.548 nan 8.270 nan 0.000 0.438 47 L N 3.041 124.251 121.223 -0.022 0.000 2.297 47 L HA 0.428 4.769 4.340 0.000 0.000 0.277 47 L C -0.894 175.968 176.870 -0.015 0.000 1.040 47 L CA -0.309 54.519 54.840 -0.019 0.000 0.867 47 L CB 1.043 43.090 42.059 -0.021 0.000 1.244 47 L HN 0.458 nan 8.230 nan 0.000 0.433 48 V N 2.333 122.238 119.914 -0.014 0.000 2.532 48 V HA 0.566 4.686 4.120 0.000 0.000 0.295 48 V C 0.474 176.562 176.094 -0.010 0.000 1.041 48 V CA -0.427 61.866 62.300 -0.012 0.000 0.926 48 V CB 1.999 33.814 31.823 -0.015 0.000 0.992 48 V HN 0.714 nan 8.190 nan 0.000 0.457 49 T N 3.305 117.855 114.554 -0.007 0.000 2.924 49 T HA 0.624 4.975 4.350 0.000 0.000 0.291 49 T C -0.816 173.882 174.700 -0.003 0.000 1.045 49 T CA -0.497 61.600 62.100 -0.005 0.000 1.015 49 T CB 1.368 70.234 68.868 -0.004 0.000 1.103 49 T HN 0.386 nan 8.240 nan 0.000 0.496 50 L N 2.498 123.720 121.223 -0.001 0.000 2.439 50 L HA 0.679 5.019 4.340 0.000 0.000 0.269 50 L C 0.677 177.548 176.870 0.003 0.000 1.179 50 L CA 0.740 55.581 54.840 0.001 0.000 0.828 50 L CB 0.757 42.818 42.059 0.003 0.000 1.106 50 L HN 0.826 nan 8.230 nan 0.000 0.467 51 G N 2.887 111.690 108.800 0.005 0.000 2.690 51 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 51 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 51 G C -2.341 172.563 174.900 0.007 0.000 1.399 51 G CA -0.710 44.392 45.100 0.005 0.000 0.890 51 G HN 0.472 nan 8.290 nan 0.000 0.485 52 P HA -0.071 nan 4.420 nan 0.000 0.217 52 P C 1.011 178.316 177.300 0.007 0.000 1.148 52 P CA 1.077 64.180 63.100 0.006 0.000 0.828 52 P CB 0.361 32.063 31.700 0.004 0.000 0.783 53 N N -1.727 116.978 118.700 0.008 0.000 2.171 53 N HA 0.262 5.002 4.740 0.000 0.000 0.212 53 N C 0.779 176.296 175.510 0.012 0.000 1.184 53 N CA 0.634 53.690 53.050 0.009 0.000 0.888 53 N CB 1.662 40.153 38.487 0.007 0.000 1.038 53 N HN 0.143 nan 8.380 nan 0.000 0.517 54 G N 0.224 109.031 108.800 0.012 0.000 2.368 54 G HA2 -0.052 3.908 3.960 0.000 0.000 0.302 54 G HA3 -0.052 3.908 3.960 0.000 0.000 0.302 54 G C -1.893 173.012 174.900 0.008 0.000 1.329 54 G CA -0.821 44.287 45.100 0.013 0.000 0.935 54 G HN -0.115 nan 8.290 nan 0.000 0.590 55 D N 0.187 120.590 120.400 0.005 0.000 2.362 55 D HA 0.397 5.037 4.640 0.000 0.000 0.238 55 D C -0.489 175.811 176.300 -0.000 0.000 1.212 55 D CA 0.516 54.516 54.000 0.000 0.000 0.902 55 D CB 0.880 41.676 40.800 -0.006 0.000 1.180 55 D HN 0.270 nan 8.370 nan 0.000 0.445 56 D N 0.221 120.620 120.400 -0.002 0.000 2.593 56 D HA 0.190 4.830 4.640 0.000 0.000 0.251 56 D C -0.700 175.598 176.300 -0.004 0.000 1.140 56 D CA -0.324 53.675 54.000 -0.002 0.000 0.855 56 D CB 1.498 42.297 40.800 -0.002 0.000 1.267 56 D HN 0.018 nan 8.370 nan 0.000 0.532 57 T N 3.087 117.638 114.554 -0.004 0.000 2.728 57 T HA 0.166 4.516 4.350 0.000 0.000 0.296 57 T C 1.499 176.196 174.700 -0.005 0.000 0.940 57 T CA -0.324 61.773 62.100 -0.006 0.000 1.013 57 T CB 0.845 69.710 68.868 -0.005 0.000 0.912 57 T HN 0.125 nan 8.240 nan 0.000 0.484 58 L N 2.561 123.779 121.223 -0.007 0.000 2.477 58 L HA 0.525 4.865 4.340 0.000 0.000 0.220 58 L C 1.097 177.962 176.870 -0.008 0.000 1.106 58 L CA 0.368 55.204 54.840 -0.007 0.000 0.851 58 L CB -0.280 41.774 42.059 -0.007 0.000 0.994 58 L HN 0.765 nan 8.230 nan 0.000 0.462 59 A N -1.486 121.328 122.820 -0.010 0.000 2.590 59 A HA 0.741 5.061 4.320 0.000 0.000 0.294 59 A C -0.697 176.878 177.584 -0.014 0.000 1.046 59 A CA 0.040 52.069 52.037 -0.012 0.000 0.684 59 A CB 0.960 19.950 19.000 -0.017 0.000 1.279 59 A HN -0.009 nan 8.150 nan 0.000 0.415 60 S N -0.397 115.296 115.700 -0.013 0.000 2.615 60 S HA 0.996 5.466 4.470 0.000 0.000 0.269 60 S C -0.688 173.905 174.600 -0.012 0.000 1.161 60 S CA -0.164 58.028 58.200 -0.012 0.000 0.817 60 S CB 1.316 64.516 63.200 0.001 0.000 1.131 60 S HN 2.613 nan 8.310 nan 0.000 0.467 61 A N 1.060 123.872 122.820 -0.013 0.000 2.517 61 A HA 0.741 5.062 4.320 0.000 0.000 0.297 61 A C -1.507 176.084 177.584 0.011 0.000 1.050 61 A CA -0.496 51.533 52.037 -0.013 0.000 0.694 61 A CB 1.305 20.265 19.000 -0.067 0.000 1.277 61 A HN 1.001 nan 8.150 nan 0.000 0.400 62 H N 1.856 120.887 119.070 -0.065 0.000 2.538 62 H HA 0.412 4.968 4.556 0.000 0.000 0.353 62 H C 1.282 176.561 175.328 -0.081 0.000 1.109 62 H CA 0.294 56.296 56.048 -0.076 0.000 1.192 62 H CB 2.347 32.050 29.762 -0.098 0.000 1.555 62 H HN 0.816 nan 8.280 nan 0.000 0.518 63 S N 2.474 118.080 115.700 -0.157 0.000 2.420 63 S HA -0.250 4.220 4.470 0.000 0.000 0.237 63 S C 2.043 176.741 174.600 0.164 0.000 1.023 63 S CA 1.566 59.765 58.200 -0.001 0.000 0.991 63 S CB -0.389 62.839 63.200 0.046 0.000 0.792 63 S HN 0.656 nan 8.310 nan 0.000 0.488 64 S N 3.606 119.487 115.700 0.302 0.000 2.343 64 S HA -0.203 4.267 4.470 0.000 0.000 0.219 64 S C 1.549 176.206 174.600 0.096 0.000 1.033 64 S CA 1.180 59.428 58.200 0.081 0.000 1.014 64 S CB -1.135 61.901 63.200 -0.274 0.000 0.915 64 S HN 0.787 nan 8.310 nan 0.000 0.435 65 D N 1.169 121.619 120.400 0.084 0.000 2.368 65 D HA -0.005 4.635 4.640 0.000 0.000 0.250 65 D C 1.527 177.939 176.300 0.188 0.000 1.142 65 D CA 0.066 54.132 54.000 0.109 0.000 0.925 65 D CB -0.153 40.705 40.800 0.097 0.000 0.896 65 D HN 0.369 nan 8.370 nan 0.000 0.525 66 L N 1.128 122.432 121.223 0.135 0.000 2.131 66 L HA 0.082 4.422 4.340 0.000 0.000 0.206 66 L C 2.477 179.510 176.870 0.272 0.000 1.087 66 L CA 1.142 56.036 54.840 0.090 0.000 0.767 66 L CB -0.633 41.327 42.059 -0.166 0.000 0.917 66 L HN 0.089 nan 8.230 nan 0.000 0.441 67 A N -0.794 122.196 122.820 0.284 0.000 1.978 67 A HA -0.286 4.034 4.320 0.000 0.000 0.220 67 A C 2.212 179.927 177.584 0.219 0.000 1.170 67 A CA 1.652 53.867 52.037 0.297 0.000 0.636 67 A CB -0.755 18.374 19.000 0.214 0.000 0.810 67 A HN 0.598 nan 8.150 nan 0.000 0.448 68 E N -1.696 118.603 120.200 0.165 0.000 2.448 68 E HA -0.223 4.127 4.350 0.000 0.000 0.203 68 E C 0.435 176.885 176.600 -0.250 0.000 1.046 68 E CA 1.195 57.568 56.400 -0.045 0.000 0.871 68 E CB -0.156 29.482 29.700 -0.104 0.000 0.790 68 E HN 0.811 nan 8.360 nan 0.000 0.545 69 Y N -1.492 118.863 120.300 0.091 0.000 2.500 69 Y HA 0.359 4.909 4.550 0.000 0.000 0.246 69 Y C 0.942 176.930 175.900 0.146 0.000 1.146 69 Y CA 0.139 58.295 58.100 0.093 0.000 1.230 69 Y CB 1.812 40.310 38.460 0.063 0.000 1.214 69 Y HN 0.095 nan 8.280 nan 0.000 0.526 70 G N -0.465 108.517 108.800 0.302 0.000 2.337 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.134 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.134 70 G C -0.692 174.481 174.900 0.454 0.000 1.052 70 G CA -0.743 44.552 45.100 0.326 0.000 0.737 70 G HN 0.283 nan 8.290 nan 0.000 0.485 71 W N 1.165 122.538 121.300 0.121 0.000 2.329 71 W HA 0.617 5.277 4.660 0.000 0.000 0.312 71 W C 0.246 176.792 176.519 0.046 0.000 1.054 71 W CA -0.607 56.728 57.345 -0.017 0.000 1.245 71 W CB 1.382 30.810 29.460 -0.054 0.000 1.255 71 W HN 0.306 nan 8.180 nan 0.000 0.436 72 E N 3.687 123.736 120.200 -0.251 0.000 2.538 72 E HA 0.253 4.603 4.350 0.000 0.000 0.207 72 E C 0.118 176.194 176.600 -0.873 0.000 1.002 72 E CA 0.035 56.296 56.400 -0.232 0.000 0.952 72 E CB 0.553 30.355 29.700 0.171 0.000 1.031 72 E HN 0.359 nan 8.360 nan 0.000 0.476 73 A N 1.295 123.164 122.820 -1.585 0.000 2.261 73 A HA 0.636 4.956 4.320 0.000 0.000 0.323 73 A C -2.482 174.656 177.584 -0.743 0.000 1.107 73 A CA -1.420 49.613 52.037 -1.673 0.000 0.883 73 A CB 0.334 18.217 19.000 -1.861 0.000 1.251 73 A HN 0.021 nan 8.150 nan 0.000 0.502 74 P HA 0.155 nan 4.420 nan 0.000 0.272 74 P C 0.365 177.716 177.300 0.084 0.000 1.248 74 P CA 0.529 63.486 63.100 -0.239 0.000 0.799 74 P CB 0.358 31.879 31.700 -0.297 0.000 0.997 75 T N -4.175 110.409 114.554 0.050 0.000 3.339 75 T HA 0.418 4.768 4.350 0.000 0.000 0.292 75 T C 0.722 175.430 174.700 0.013 0.000 1.012 75 T CA -0.276 61.897 62.100 0.121 0.000 0.937 75 T CB -0.656 68.343 68.868 0.218 0.000 1.164 75 T HN 0.446 nan 8.240 nan 0.000 0.509 76 G N 1.831 110.632 108.800 0.001 0.000 4.432 76 G HA2 0.463 4.423 3.960 0.000 0.000 0.294 76 G HA3 0.463 4.423 3.960 0.000 0.000 0.294 76 G C -0.394 174.528 174.900 0.038 0.000 1.141 76 G CA -0.811 44.283 45.100 -0.011 0.000 0.895 76 G HN 0.595 nan 8.290 nan 0.000 0.548 77 N N -1.580 117.165 118.700 0.075 0.000 2.761 77 N HA 0.459 5.199 4.740 0.000 0.000 0.283 77 N C 1.305 176.871 175.510 0.093 0.000 1.377 77 N CA -1.069 52.046 53.050 0.109 0.000 0.791 77 N CB 0.674 39.255 38.487 0.157 0.000 1.540 77 N HN -0.244 nan 8.380 nan 0.000 0.539 78 M N -0.770 118.899 119.600 0.114 0.000 2.082 78 M HA -0.032 4.448 4.480 0.000 0.000 0.258 78 M C -0.874 175.436 176.300 0.018 0.000 1.071 78 M CA 1.993 57.327 55.300 0.055 0.000 1.103 78 M CB -2.402 30.215 32.600 0.028 0.000 1.307 78 M HN 0.489 nan 8.290 nan 0.000 0.409 79 P HA -0.099 nan 4.420 nan 0.000 0.216 79 P C 1.910 179.235 177.300 0.041 0.000 1.150 79 P CA 1.504 64.537 63.100 -0.111 0.000 0.837 79 P CB -0.085 31.621 31.700 0.009 0.000 0.786 80 S N -0.997 114.723 115.700 0.034 0.000 2.348 80 S HA -0.177 4.293 4.470 0.000 0.000 0.221 80 S C 1.950 176.500 174.600 -0.084 0.000 1.033 80 S CA 1.464 59.600 58.200 -0.106 0.000 1.010 80 S CB -1.073 62.148 63.200 0.036 0.000 0.891 80 S HN 0.066 nan 8.310 nan 0.000 0.442 81 A N 0.500 123.318 122.820 -0.003 0.000 1.851 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 2.008 179.610 177.584 0.030 0.000 1.195 81 A CA 1.921 53.957 52.037 -0.002 0.000 0.622 81 A CB -1.543 17.468 19.000 0.017 0.000 0.831 81 A HN 0.761 nan 8.150 nan 0.000 0.444 82 Y N 0.634 120.937 120.300 0.004 0.000 2.069 82 Y HA -0.286 4.264 4.550 0.000 0.000 0.278 82 Y C 2.045 177.971 175.900 0.043 0.000 1.175 82 Y CA 2.279 60.424 58.100 0.076 0.000 1.134 82 Y CB -0.418 38.155 38.460 0.188 0.000 0.965 82 Y HN 0.234 nan 8.280 nan 0.000 0.498 83 L N -0.721 120.647 121.223 0.242 0.000 2.042 83 L HA -0.274 4.066 4.340 0.000 0.000 0.210 83 L C 2.377 179.136 176.870 -0.184 0.000 1.076 83 L CA 1.930 56.772 54.840 0.004 0.000 0.749 83 L CB -0.997 40.963 42.059 -0.165 0.000 0.893 83 L HN 0.261 nan 8.230 nan 0.000 0.432 84 T N -0.445 114.002 114.554 -0.179 0.000 2.788 84 T HA -0.122 4.228 4.350 0.000 0.000 0.268 84 T C 1.840 176.436 174.700 -0.173 0.000 1.044 84 T CA 1.277 63.272 62.100 -0.176 0.000 1.139 84 T CB -0.501 68.277 68.868 -0.150 0.000 0.867 84 T HN 0.583 nan 8.240 nan 0.000 0.454 85 G N 1.457 110.140 108.800 -0.194 0.000 2.404 85 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 85 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 85 G C 1.507 176.264 174.900 -0.238 0.000 1.174 85 G CA 0.675 45.652 45.100 -0.204 0.000 0.780 85 G HN 0.420 nan 8.290 nan 0.000 0.537 86 L N 0.163 121.187 121.223 -0.333 0.000 2.042 86 L HA 0.018 4.359 4.340 0.000 0.000 0.210 86 L C 2.525 179.276 176.870 -0.199 0.000 1.076 86 L CA 1.581 56.250 54.840 -0.285 0.000 0.749 86 L CB -0.584 41.296 42.059 -0.298 0.000 0.893 86 L HN 0.196 nan 8.230 nan 0.000 0.432 87 L N -0.016 121.081 121.223 -0.210 0.000 1.994 87 L HA -0.102 4.238 4.340 0.000 0.000 0.208 87 L C 2.557 179.340 176.870 -0.145 0.000 1.071 87 L CA 2.242 56.957 54.840 -0.209 0.000 0.745 87 L CB -1.288 40.621 42.059 -0.249 0.000 0.892 87 L HN 0.293 nan 8.230 nan 0.000 0.431 88 A N -0.620 122.123 122.820 -0.127 0.000 1.940 88 A HA -0.112 4.208 4.320 0.000 0.000 0.219 88 A C 2.331 179.865 177.584 -0.083 0.000 1.176 88 A CA 1.712 53.696 52.037 -0.089 0.000 0.631 88 A CB -1.631 17.320 19.000 -0.082 0.000 0.814 88 A HN 0.568 nan 8.150 nan 0.000 0.446 89 G N -0.082 108.655 108.800 -0.104 0.000 2.459 89 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 89 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 89 G C 1.562 176.418 174.900 -0.074 0.000 1.183 89 G CA 1.079 46.125 45.100 -0.090 0.000 0.776 89 G HN 0.441 nan 8.290 nan 0.000 0.552 90 L N -0.260 120.913 121.223 -0.084 0.000 2.042 90 L HA -0.092 4.248 4.340 0.000 0.000 0.210 90 L C 3.169 180.011 176.870 -0.046 0.000 1.076 90 L CA 1.256 56.058 54.840 -0.064 0.000 0.749 90 L CB -0.371 41.642 42.059 -0.077 0.000 0.893 90 L HN 0.149 nan 8.230 nan 0.000 0.432 91 R N -0.229 120.242 120.500 -0.049 0.000 2.120 91 R HA -0.131 4.210 4.340 0.000 0.000 0.234 91 R C 2.431 178.716 176.300 -0.025 0.000 1.123 91 R CA 1.194 57.276 56.100 -0.029 0.000 0.975 91 R CB -0.447 29.837 30.300 -0.027 0.000 0.866 91 R HN 0.382 nan 8.270 nan 0.000 0.446 92 A N 0.929 123.730 122.820 -0.033 0.000 1.877 92 A HA -0.181 4.139 4.320 0.000 0.000 0.216 92 A C 2.035 179.606 177.584 -0.022 0.000 1.186 92 A CA 1.042 53.062 52.037 -0.027 0.000 0.620 92 A CB -0.300 18.679 19.000 -0.034 0.000 0.822 92 A HN 0.192 nan 8.150 nan 0.000 0.443 93 Q N -0.421 119.363 119.800 -0.025 0.000 2.096 93 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 93 Q C 1.947 177.939 176.000 -0.013 0.000 0.982 93 Q CA 1.508 57.300 55.803 -0.020 0.000 0.850 93 Q CB -0.395 28.329 28.738 -0.022 0.000 0.901 93 Q HN 0.619 nan 8.270 nan 0.000 0.422 94 E N 0.387 120.579 120.200 -0.012 0.000 2.118 94 E HA -0.127 4.223 4.350 0.000 0.000 0.195 94 E C 1.645 178.242 176.600 -0.005 0.000 0.992 94 E CA 1.140 57.536 56.400 -0.006 0.000 0.804 94 E CB -0.157 29.542 29.700 -0.002 0.000 0.741 94 E HN 0.326 nan 8.360 nan 0.000 0.458 95 A N -0.515 122.301 122.820 -0.007 0.000 2.235 95 A HA 0.221 4.541 4.320 0.000 0.000 0.208 95 A C 1.674 179.254 177.584 -0.006 0.000 1.172 95 A CA 1.271 53.304 52.037 -0.005 0.000 0.786 95 A CB -0.222 18.774 19.000 -0.007 0.000 0.804 95 A HN 0.303 nan 8.150 nan 0.000 0.479 96 G N -1.925 106.871 108.800 -0.007 0.000 2.175 96 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 96 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 96 G C 0.206 175.102 174.900 -0.007 0.000 0.982 96 G CA 0.043 45.140 45.100 -0.006 0.000 0.641 96 G HN 0.757 nan 8.290 nan 0.000 0.527 97 V N 1.079 120.988 119.914 -0.009 0.000 2.521 97 V HA 0.300 4.421 4.120 0.000 0.000 0.286 97 V C 1.242 177.329 176.094 -0.012 0.000 1.034 97 V CA 1.075 63.369 62.300 -0.010 0.000 1.045 97 V CB 1.332 33.147 31.823 -0.013 0.000 0.974 97 V HN 0.491 nan 8.190 nan 0.000 0.480 98 E N 2.937 123.132 120.200 -0.009 0.000 2.399 98 E HA 0.142 4.493 4.350 0.000 0.000 0.205 98 E C 0.270 176.865 176.600 -0.007 0.000 0.906 98 E CA 0.118 56.513 56.400 -0.009 0.000 0.998 98 E CB 0.864 30.561 29.700 -0.006 0.000 1.002 98 E HN 0.929 nan 8.360 nan 0.000 0.501 99 E N 0.199 120.396 120.200 -0.005 0.000 2.413 99 E HA 0.771 5.121 4.350 0.000 0.000 0.277 99 E C -1.228 175.371 176.600 -0.002 0.000 0.958 99 E CA -1.157 55.242 56.400 -0.001 0.000 0.779 99 E CB 2.389 32.091 29.700 0.003 0.000 1.278 99 E HN -0.000 nan 8.360 nan 0.000 0.456 100 A N 0.723 123.545 122.820 0.003 0.000 2.586 100 A HA 0.609 4.929 4.320 0.000 0.000 0.290 100 A C -1.611 175.980 177.584 0.013 0.000 1.086 100 A CA -0.682 51.357 52.037 0.003 0.000 0.665 100 A CB 1.652 20.650 19.000 -0.004 0.000 1.279 100 A HN 0.345 nan 8.150 nan 0.000 0.423 101 V N 0.844 120.766 119.914 0.012 0.000 2.604 101 V HA 0.487 4.607 4.120 0.000 0.000 0.305 101 V C -0.407 175.701 176.094 0.024 0.000 1.043 101 V CA -0.562 61.751 62.300 0.021 0.000 0.888 101 V CB 1.511 33.344 31.823 0.017 0.000 0.995 101 V HN 0.901 nan 8.190 nan 0.000 0.429 102 L N 4.230 125.479 121.223 0.043 0.000 2.418 102 L HA 0.368 4.708 4.340 0.000 0.000 0.274 102 L C -0.098 176.797 176.870 0.042 0.000 1.135 102 L CA 0.700 55.571 54.840 0.052 0.000 0.870 102 L CB 0.348 42.469 42.059 0.103 0.000 1.154 102 L HN 0.740 nan 8.230 nan 0.000 0.462 103 D N 5.394 125.804 120.400 0.017 0.000 2.414 103 D HA 0.173 4.813 4.640 0.000 0.000 0.232 103 D C 0.538 176.831 176.300 -0.011 0.000 1.070 103 D CA -0.365 53.635 54.000 0.001 0.000 0.839 103 D CB 0.924 41.714 40.800 -0.015 0.000 1.079 103 D HN 0.634 nan 8.370 nan 0.000 0.521 104 I N 1.276 121.838 120.570 -0.014 0.000 3.891 104 I HA 0.423 4.593 4.170 0.000 0.000 0.331 104 I C 1.089 177.175 176.117 -0.052 0.000 1.406 104 I CA -0.295 60.977 61.300 -0.045 0.000 1.139 104 I CB 0.023 37.978 38.000 -0.076 0.000 1.056 104 I HN 0.444 nan 8.210 nan 0.000 0.399 105 G N 2.953 111.728 108.800 -0.043 0.000 2.634 105 G HA2 -0.343 3.618 3.960 0.000 0.000 0.309 105 G HA3 -0.343 3.618 3.960 0.000 0.000 0.309 105 G C 0.380 175.255 174.900 -0.041 0.000 1.265 105 G CA 0.669 45.740 45.100 -0.048 0.000 0.998 105 G HN 0.413 nan 8.290 nan 0.000 0.551 106 L N 1.437 122.636 121.223 -0.039 0.000 2.653 106 L HA 0.232 4.572 4.340 0.000 0.000 0.232 106 L C 1.016 177.863 176.870 -0.039 0.000 1.169 106 L CA -0.170 54.652 54.840 -0.031 0.000 0.951 106 L CB -0.687 41.359 42.059 -0.022 0.000 1.181 106 L HN 0.316 nan 8.230 nan 0.000 0.460 107 N N -0.782 117.884 118.700 -0.057 0.000 2.445 107 N HA 0.188 4.928 4.740 0.000 0.000 0.264 107 N C -0.178 175.282 175.510 -0.084 0.000 1.227 107 N CA -0.072 52.931 53.050 -0.079 0.000 0.963 107 N CB 0.858 39.277 38.487 -0.112 0.000 1.188 107 N HN -0.068 nan 8.380 nan 0.000 0.491 108 S N 0.987 116.630 115.700 -0.094 0.000 2.554 108 S HA 0.292 4.762 4.470 0.000 0.000 0.278 108 S C -2.180 172.340 174.600 -0.134 0.000 1.242 108 S CA -0.996 57.158 58.200 -0.077 0.000 1.051 108 S CB 1.276 64.447 63.200 -0.049 0.000 0.986 108 S HN 0.419 nan 8.310 nan 0.000 0.502 109 P HA 0.122 nan 4.420 nan 0.000 0.261 109 P C -0.493 176.898 177.300 0.152 0.000 1.650 109 P CA -0.025 63.099 63.100 0.040 0.000 0.846 109 P CB -0.762 31.076 31.700 0.229 0.000 1.758 110 T N 2.617 117.162 114.554 -0.015 0.000 2.888 110 T HA 0.151 4.501 4.350 0.000 0.000 0.301 110 T C -2.222 172.609 174.700 0.219 0.000 1.001 110 T CA -0.935 61.206 62.100 0.070 0.000 1.147 110 T CB -0.104 68.757 68.868 -0.011 0.000 0.931 110 T HN 0.033 nan 8.240 nan 0.000 0.541 111 P HA 0.176 nan 4.420 nan 0.000 0.265 111 P C 1.021 178.437 177.300 0.192 0.000 1.193 111 P CA 0.718 63.968 63.100 0.250 0.000 0.765 111 P CB 0.304 32.072 31.700 0.114 0.000 0.823 112 G N 1.652 110.600 108.800 0.247 0.000 2.189 112 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 112 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 112 G C 0.611 175.568 174.900 0.095 0.000 0.975 112 G CA 0.258 45.441 45.100 0.139 0.000 0.644 112 G HN 0.566 nan 8.290 nan 0.000 0.537 113 S N -0.568 115.189 115.700 0.095 0.000 2.612 113 S HA 0.294 4.764 4.470 0.000 0.000 0.253 113 S C 1.644 176.216 174.600 -0.048 0.000 1.346 113 S CA 0.557 58.718 58.200 -0.066 0.000 0.976 113 S CB 0.787 63.830 63.200 -0.261 0.000 0.949 113 S HN 0.447 nan 8.310 nan 0.000 0.584 114 K N 0.552 120.901 120.400 -0.086 0.000 2.167 114 K HA -0.051 4.269 4.320 0.000 0.000 0.203 114 K C 2.046 178.611 176.600 -0.059 0.000 1.052 114 K CA 1.076 57.336 56.287 -0.044 0.000 0.956 114 K CB -0.443 32.031 32.500 -0.043 0.000 0.735 114 K HN 0.556 nan 8.250 nan 0.000 0.451 115 V N -1.100 118.714 119.914 -0.167 0.000 2.490 115 V HA -0.211 3.909 4.120 0.000 0.000 0.250 115 V C 1.857 177.931 176.094 -0.034 0.000 1.061 115 V CA 1.488 63.689 62.300 -0.164 0.000 1.064 115 V CB -0.967 30.683 31.823 -0.289 0.000 0.670 115 V HN 0.166 nan 8.190 nan 0.000 0.461 116 F N 0.943 120.897 119.950 0.006 0.000 2.293 116 F HA 0.209 4.736 4.527 0.000 0.000 0.297 116 F C 2.742 178.563 175.800 0.034 0.000 1.089 116 F CA 0.636 58.647 58.000 0.018 0.000 1.377 116 F CB -0.289 38.726 39.000 0.025 0.000 1.051 116 F HN 0.261 nan 8.300 nan 0.000 0.511 117 A N 0.886 123.835 122.820 0.216 0.000 1.898 117 A HA -0.140 4.180 4.320 0.000 0.000 0.216 117 A C 2.103 179.763 177.584 0.127 0.000 1.181 117 A CA 1.259 53.420 52.037 0.207 0.000 0.620 117 A CB -0.948 18.152 19.000 0.166 0.000 0.819 117 A HN 0.362 nan 8.150 nan 0.000 0.442 118 I N -0.498 120.102 120.570 0.050 0.000 2.208 118 I HA -0.339 3.831 4.170 0.000 0.000 0.245 118 I C 2.846 178.934 176.117 -0.047 0.000 1.097 118 I CA 1.956 63.236 61.300 -0.033 0.000 1.363 118 I CB -0.373 37.603 38.000 -0.039 0.000 1.051 118 I HN 0.567 nan 8.210 nan 0.000 0.413 119 Q N 1.089 120.908 119.800 0.032 0.000 2.061 119 Q HA -0.305 4.036 4.340 0.000 0.000 0.204 119 Q C 2.153 178.129 176.000 -0.039 0.000 0.984 119 Q CA 2.151 57.969 55.803 0.025 0.000 0.846 119 Q CB -0.132 28.681 28.738 0.125 0.000 0.902 119 Q HN 0.500 nan 8.270 nan 0.000 0.421 120 E N -0.912 119.293 120.200 0.008 0.000 2.110 120 E HA -0.168 4.182 4.350 0.000 0.000 0.193 120 E C 1.819 178.345 176.600 -0.123 0.000 0.988 120 E CA 1.165 57.563 56.400 -0.003 0.000 0.804 120 E CB -0.340 29.469 29.700 0.183 0.000 0.745 120 E HN 0.536 nan 8.360 nan 0.000 0.458 121 G N 0.686 109.272 108.800 -0.357 0.000 2.421 121 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 121 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 121 G C 1.671 176.336 174.900 -0.392 0.000 1.171 121 G CA 0.913 45.529 45.100 -0.806 0.000 0.775 121 G HN 0.416 nan 8.290 nan 0.000 0.543 122 A N 0.750 123.425 122.820 -0.243 0.000 1.902 122 A HA 0.036 4.356 4.320 0.000 0.000 0.217 122 A C 2.400 179.906 177.584 -0.131 0.000 1.181 122 A CA 1.298 53.240 52.037 -0.158 0.000 0.623 122 A CB -0.361 18.574 19.000 -0.108 0.000 0.818 122 A HN 0.391 nan 8.150 nan 0.000 0.443 123 I N -0.139 120.348 120.570 -0.139 0.000 2.286 123 I HA -0.226 3.945 4.170 0.000 0.000 0.248 123 I C 1.597 177.648 176.117 -0.111 0.000 1.115 123 I CA 1.409 62.627 61.300 -0.137 0.000 1.392 123 I CB -0.436 37.424 38.000 -0.233 0.000 1.065 123 I HN 0.252 nan 8.210 nan 0.000 0.418 124 D N 1.120 121.457 120.400 -0.104 0.000 2.224 124 D HA -0.067 4.573 4.640 0.000 0.000 0.205 124 D C 2.175 178.443 176.300 -0.052 0.000 0.965 124 D CA 1.172 55.140 54.000 -0.052 0.000 0.852 124 D CB -0.006 40.812 40.800 0.031 0.000 0.947 124 D HN 0.311 nan 8.370 nan 0.000 0.494 125 A N -0.077 122.693 122.820 -0.084 0.000 2.172 125 A HA 0.244 4.564 4.320 0.000 0.000 0.216 125 A C 1.815 179.369 177.584 -0.051 0.000 1.154 125 A CA 1.562 53.556 52.037 -0.072 0.000 0.701 125 A CB -0.196 18.747 19.000 -0.095 0.000 0.789 125 A HN 0.305 nan 8.150 nan 0.000 0.465 126 G N -2.766 106.003 108.800 -0.050 0.000 2.192 126 G HA2 -0.105 3.856 3.960 0.000 0.000 0.193 126 G HA3 -0.105 3.856 3.960 0.000 0.000 0.193 126 G C -0.170 174.710 174.900 -0.034 0.000 0.999 126 G CA -0.029 45.049 45.100 -0.037 0.000 0.659 126 G HN 0.340 nan 8.290 nan 0.000 0.503 127 L N 2.402 123.599 121.223 -0.044 0.000 2.331 127 L HA 0.441 4.781 4.340 0.000 0.000 0.278 127 L C -0.137 176.719 176.870 -0.023 0.000 1.106 127 L CA -0.492 54.328 54.840 -0.034 0.000 0.824 127 L CB 0.921 42.955 42.059 -0.042 0.000 1.142 127 L HN 0.092 nan 8.230 nan 0.000 0.443 128 D N 6.129 126.526 120.400 -0.005 0.000 2.339 128 D HA 0.325 4.965 4.640 0.000 0.000 0.241 128 D C -0.285 176.034 176.300 0.032 0.000 1.183 128 D CA 0.360 54.370 54.000 0.018 0.000 0.859 128 D CB 0.801 41.611 40.800 0.017 0.000 1.067 128 D HN 0.296 nan 8.370 nan 0.000 0.484 129 I N 3.300 123.909 120.570 0.066 0.000 2.499 129 I HA 0.193 4.363 4.170 0.000 0.000 0.288 129 I C -2.432 173.794 176.117 0.182 0.000 1.048 129 I CA -2.313 59.037 61.300 0.084 0.000 1.062 129 I CB 2.574 40.601 38.000 0.045 0.000 1.238 129 I HN -0.109 nan 8.210 nan 0.000 0.426 130 P HA 0.031 nan 4.420 nan 0.000 0.261 130 P C -1.003 176.339 177.300 0.070 0.000 1.203 130 P CA 0.678 63.801 63.100 0.037 0.000 0.767 130 P CB 0.068 31.771 31.700 0.005 0.000 0.785 131 H N 1.639 120.680 119.070 -0.047 0.000 2.959 131 H HA 0.539 5.095 4.556 0.000 0.000 0.296 131 H C -1.311 173.958 175.328 -0.099 0.000 1.421 131 H CA -0.928 55.074 56.048 -0.078 0.000 1.206 131 H CB 1.448 31.167 29.762 -0.072 0.000 1.891 131 H HN 0.148 nan 8.280 nan 0.000 0.573 132 N N 0.658 119.316 118.700 -0.070 0.000 2.581 132 N HA 0.075 4.815 4.740 0.000 0.000 0.279 132 N C -0.225 175.261 175.510 -0.040 0.000 1.124 132 N CA -0.252 52.724 53.050 -0.124 0.000 0.833 132 N CB 1.284 39.676 38.487 -0.159 0.000 1.338 132 N HN 0.517 nan 8.380 nan 0.000 0.533 133 D N 1.093 121.523 120.400 0.050 0.000 2.157 133 D HA -0.243 4.397 4.640 0.000 0.000 0.191 133 D C 0.440 176.728 176.300 -0.019 0.000 1.004 133 D CA 1.794 55.820 54.000 0.043 0.000 0.854 133 D CB 0.063 40.886 40.800 0.039 0.000 0.936 133 D HN 0.749 nan 8.370 nan 0.000 0.446 134 D N -0.337 120.039 120.400 -0.040 0.000 2.346 134 D HA -0.013 4.627 4.640 0.000 0.000 0.248 134 D C 1.038 177.301 176.300 -0.061 0.000 1.173 134 D CA -0.037 53.940 54.000 -0.038 0.000 0.878 134 D CB 0.310 41.092 40.800 -0.030 0.000 0.919 134 D HN 0.084 nan 8.370 nan 0.000 0.513 135 V N -0.417 119.424 119.914 -0.121 0.000 3.502 135 V HA 0.262 4.382 4.120 0.000 0.000 0.288 135 V C -0.043 175.962 176.094 -0.149 0.000 1.461 135 V CA -0.232 61.951 62.300 -0.194 0.000 1.029 135 V CB 0.060 31.613 31.823 -0.450 0.000 0.843 135 V HN 0.211 nan 8.190 nan 0.000 0.438 136 L N 1.808 122.986 121.223 -0.075 0.000 2.312 136 L HA 0.696 5.036 4.340 0.000 0.000 0.281 136 L C 0.774 177.690 176.870 0.077 0.000 1.070 136 L CA -0.141 54.722 54.840 0.039 0.000 0.805 136 L CB 1.288 43.370 42.059 0.038 0.000 1.174 136 L HN 0.209 nan 8.230 nan 0.000 0.434 137 A N 2.431 125.319 122.820 0.112 0.000 2.507 137 A HA 0.096 4.416 4.320 0.000 0.000 0.235 137 A C -0.003 177.641 177.584 0.101 0.000 1.070 137 A CA -0.432 51.651 52.037 0.075 0.000 0.768 137 A CB -0.005 19.017 19.000 0.037 0.000 1.011 137 A HN 0.817 nan 8.150 nan 0.000 0.502 138 D N 1.333 121.782 120.400 0.082 0.000 2.389 138 D HA -0.099 4.541 4.640 0.000 0.000 0.247 138 D C 1.201 177.630 176.300 0.216 0.000 1.128 138 D CA -0.534 53.543 54.000 0.128 0.000 0.884 138 D CB 0.382 41.236 40.800 0.090 0.000 1.194 138 D HN 0.806 nan 8.370 nan 0.000 0.441 139 W N 1.827 123.114 121.300 -0.022 0.000 2.262 139 W HA -0.419 4.241 4.660 0.000 0.000 0.349 139 W C 1.932 178.415 176.519 -0.060 0.000 1.437 139 W CA 1.409 58.732 57.345 -0.037 0.000 1.392 139 W CB -0.087 29.369 29.460 -0.007 0.000 1.078 139 W HN 0.434 nan 8.180 nan 0.000 0.470 140 Q N -0.290 119.533 119.800 0.038 0.000 2.118 140 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 140 Q C 2.036 177.949 176.000 -0.145 0.000 0.998 140 Q CA 2.318 58.050 55.803 -0.118 0.000 0.872 140 Q CB -1.069 27.664 28.738 -0.009 0.000 0.925 140 Q HN 0.518 nan 8.270 nan 0.000 0.414 141 R N -0.150 120.307 120.500 -0.071 0.000 2.081 141 R HA -0.115 4.225 4.340 0.000 0.000 0.235 141 R C 2.127 178.330 176.300 -0.161 0.000 1.131 141 R CA 1.784 57.833 56.100 -0.085 0.000 0.960 141 R CB -0.106 30.080 30.300 -0.190 0.000 0.856 141 R HN 0.270 nan 8.270 nan 0.000 0.436 142 T N 0.451 114.862 114.554 -0.239 0.000 2.720 142 T HA -0.131 4.219 4.350 0.000 0.000 0.268 142 T C 1.759 175.918 174.700 -0.901 0.000 1.037 142 T CA 1.459 63.325 62.100 -0.391 0.000 1.144 142 T CB -0.205 68.508 68.868 -0.259 0.000 0.864 142 T HN 0.364 nan 8.240 nan 0.000 0.444 143 R N 0.372 120.235 120.500 -1.062 0.000 2.120 143 R HA 0.040 4.380 4.340 0.000 0.000 0.234 143 R C 1.849 177.792 176.300 -0.595 0.000 1.123 143 R CA 1.035 56.404 56.100 -1.220 0.000 0.975 143 R CB -0.178 29.739 30.300 -0.637 0.000 0.866 143 R HN 0.553 nan 8.270 nan 0.000 0.446 144 G N -1.558 107.085 108.800 -0.261 0.000 2.143 144 G HA2 -0.217 3.743 3.960 0.000 0.000 0.175 144 G HA3 -0.217 3.743 3.960 0.000 0.000 0.175 144 G C 0.732 175.583 174.900 -0.081 0.000 1.004 144 G CA 0.133 45.190 45.100 -0.073 0.000 0.671 144 G HN 0.396 nan 8.290 nan 0.000 0.512 145 A N 0.912 123.728 122.820 -0.007 0.000 1.940 145 A HA -0.042 4.278 4.320 0.000 0.000 0.219 145 A C 2.100 179.693 177.584 0.014 0.000 1.176 145 A CA 2.337 54.372 52.037 -0.003 0.000 0.631 145 A CB -0.819 18.182 19.000 0.000 0.000 0.814 145 A HN 1.311 nan 8.150 nan 0.000 0.446 146 H N -0.864 118.180 119.070 -0.043 0.000 2.457 146 H HA -0.050 4.506 4.556 0.000 0.000 0.297 146 H C 1.878 177.207 175.328 0.002 0.000 1.092 146 H CA 1.486 57.516 56.048 -0.030 0.000 1.309 146 H CB -0.739 28.992 29.762 -0.051 0.000 1.382 146 H HN 0.514 nan 8.280 nan 0.000 0.535 147 I N 0.624 120.846 120.570 -0.579 0.000 2.480 147 I HA -0.043 4.127 4.170 0.000 0.000 0.251 147 I C 2.612 178.660 176.117 -0.116 0.000 1.124 147 I CA 0.870 61.968 61.300 -0.337 0.000 1.444 147 I CB -0.301 37.471 38.000 -0.380 0.000 1.098 147 I HN 0.293 nan 8.210 nan 0.000 0.428 148 A N 0.638 123.392 122.820 -0.110 0.000 1.858 148 A HA -0.241 4.079 4.320 0.000 0.000 0.216 148 A C 2.073 179.636 177.584 -0.036 0.000 1.190 148 A CA 1.800 53.794 52.037 -0.071 0.000 0.617 148 A CB -0.743 18.228 19.000 -0.047 0.000 0.827 148 A HN 0.519 nan 8.150 nan 0.000 0.443 149 E N -1.723 118.476 120.200 -0.002 0.000 2.267 149 E HA -0.214 4.136 4.350 0.000 0.000 0.197 149 E C 1.744 178.392 176.600 0.081 0.000 0.998 149 E CA 1.254 57.670 56.400 0.028 0.000 0.830 149 E CB -0.249 29.475 29.700 0.039 0.000 0.751 149 E HN 0.778 nan 8.360 nan 0.000 0.491 150 Y N 1.793 122.044 120.300 -0.081 0.000 2.286 150 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 150 Y C 1.853 177.699 175.900 -0.090 0.000 1.124 150 Y CA 1.115 59.169 58.100 -0.076 0.000 1.178 150 Y CB -0.026 38.379 38.460 -0.091 0.000 1.010 150 Y HN -0.062 nan 8.280 nan 0.000 0.536 151 D N -0.161 120.153 120.400 -0.144 0.000 2.348 151 D HA -0.146 4.494 4.640 0.000 0.000 0.216 151 D C 1.515 177.716 176.300 -0.166 0.000 0.970 151 D CA 0.616 54.466 54.000 -0.250 0.000 0.889 151 D CB 0.186 40.842 40.800 -0.240 0.000 0.912 151 D HN 0.400 nan 8.370 nan 0.000 0.524 152 E N 0.601 120.743 120.200 -0.096 0.000 2.106 152 E HA -0.106 4.245 4.350 0.000 0.000 0.192 152 E C 0.937 177.494 176.600 -0.071 0.000 0.984 152 E CA 0.837 57.198 56.400 -0.066 0.000 0.806 152 E CB -0.075 29.608 29.700 -0.028 0.000 0.750 152 E HN 0.332 nan 8.360 nan 0.000 0.458 153 Q N 0.509 120.260 119.800 -0.081 0.000 2.600 153 Q HA 0.044 4.384 4.340 0.000 0.000 0.276 153 Q C 0.503 176.419 176.000 -0.140 0.000 1.006 153 Q CA -0.543 55.212 55.803 -0.080 0.000 0.942 153 Q CB 0.046 28.759 28.738 -0.042 0.000 1.383 153 Q HN 0.195 nan 8.270 nan 0.000 0.414 154 L N 1.113 122.258 121.223 -0.130 0.000 2.004 154 L HA -0.256 4.084 4.340 0.000 0.000 0.235 154 L C 1.461 178.265 176.870 -0.110 0.000 1.017 154 L CA 2.560 57.318 54.840 -0.136 0.000 1.698 154 L CB -0.264 41.732 42.059 -0.106 0.000 1.452 154 L HN 0.671 nan 8.230 nan 0.000 0.704 155 E N -2.153 117.998 120.200 -0.081 0.000 4.280 155 E HA -0.229 4.121 4.350 0.000 0.000 0.363 155 E C -0.495 176.068 176.600 -0.061 0.000 0.588 155 E CA 1.225 57.588 56.400 -0.061 0.000 1.520 155 E CB -0.889 28.778 29.700 -0.055 0.000 1.861 155 E HN 0.710 nan 8.360 nan 0.000 0.402 156 E N 0.247 120.399 120.200 -0.081 0.000 2.428 156 E HA 0.260 4.610 4.350 0.000 0.000 0.307 156 E C -2.788 173.754 176.600 -0.097 0.000 0.902 156 E CA -1.695 54.661 56.400 -0.072 0.000 0.799 156 E CB 1.875 31.538 29.700 -0.062 0.000 1.351 156 E HN -0.044 nan 8.360 nan 0.000 0.392 157 P HA -0.120 nan 4.420 nan 0.000 0.259 157 P C 0.600 177.843 177.300 -0.095 0.000 1.163 157 P CA 0.012 63.061 63.100 -0.085 0.000 0.760 157 P CB 0.464 32.144 31.700 -0.034 0.000 0.762 158 L N 5.177 126.288 121.223 -0.186 0.000 2.013 158 L HA -0.130 4.210 4.340 0.000 0.000 0.212 158 L C 0.431 177.299 176.870 -0.004 0.000 1.073 158 L CA 1.829 56.544 54.840 -0.209 0.000 0.753 158 L CB -0.892 40.924 42.059 -0.405 0.000 0.890 158 L HN 0.248 nan 8.230 nan 0.000 0.432 159 Y N -0.439 119.861 120.300 -0.000 0.000 2.304 159 Y HA 0.234 4.784 4.550 0.000 0.000 0.328 159 Y C 1.676 177.585 175.900 0.014 0.000 1.123 159 Y CA -0.355 57.761 58.100 0.026 0.000 1.218 159 Y CB 0.989 39.493 38.460 0.074 0.000 1.207 159 Y HN 0.049 nan 8.280 nan 0.000 0.495 160 S N 2.710 118.518 115.700 0.180 0.000 2.343 160 S HA 0.011 4.481 4.470 0.000 0.000 0.212 160 S C 1.249 175.897 174.600 0.081 0.000 1.033 160 S CA 0.800 59.055 58.200 0.091 0.000 1.004 160 S CB -0.747 62.487 63.200 0.057 0.000 0.977 160 S HN 0.970 nan 8.310 nan 0.000 0.427 161 G N 0.919 109.754 108.800 0.059 0.000 2.732 161 G HA2 0.135 4.095 3.960 0.000 0.000 0.244 161 G HA3 0.135 4.095 3.960 0.000 0.000 0.244 161 G C -0.581 174.373 174.900 0.091 0.000 1.226 161 G CA -0.250 44.880 45.100 0.049 0.000 0.860 161 G HN 0.519 nan 8.290 nan 0.000 0.583 162 D N 0.462 120.908 120.400 0.078 0.000 2.485 162 D HA 0.167 4.807 4.640 0.000 0.000 0.221 162 D C 0.190 176.568 176.300 0.129 0.000 1.112 162 D CA -0.577 53.477 54.000 0.089 0.000 0.911 162 D CB 0.603 41.425 40.800 0.037 0.000 1.019 162 D HN 0.136 nan 8.370 nan 0.000 0.516 163 F N 3.385 123.354 119.950 0.032 0.000 2.582 163 F HA 0.128 4.655 4.527 0.000 0.000 0.290 163 F C -0.584 175.233 175.800 0.028 0.000 1.115 163 F CA 0.185 58.188 58.000 0.005 0.000 1.445 163 F CB 0.346 39.336 39.000 -0.016 0.000 1.126 163 F HN 0.282 nan 8.300 nan 0.000 0.574 164 D N -1.677 118.655 120.400 -0.113 0.000 3.148 164 D HA 0.243 4.883 4.640 0.000 0.000 0.288 164 D C 0.026 176.276 176.300 -0.084 0.000 1.079 164 D CA -0.071 53.791 54.000 -0.231 0.000 0.719 164 D CB 0.050 40.541 40.800 -0.514 0.000 1.413 164 D HN 0.091 nan 8.370 nan 0.000 0.466 165 A N 0.621 123.376 122.820 -0.108 0.000 1.831 165 A HA 0.451 4.771 4.320 0.000 0.000 0.213 165 A C 1.995 179.502 177.584 -0.130 0.000 1.223 165 A CA 2.062 54.043 52.037 -0.094 0.000 0.604 165 A CB -1.065 17.884 19.000 -0.085 0.000 0.878 165 A HN 1.195 nan 8.150 nan 0.000 0.450 166 A N -0.594 122.148 122.820 -0.129 0.000 2.278 166 A HA 0.352 4.672 4.320 0.000 0.000 0.212 166 A C -0.059 177.448 177.584 -0.129 0.000 1.213 166 A CA 0.503 52.463 52.037 -0.128 0.000 0.840 166 A CB -0.588 18.354 19.000 -0.098 0.000 0.866 166 A HN 0.580 nan 8.150 nan 0.000 0.489 167 D N -1.993 118.323 120.400 -0.140 0.000 10.226 167 D HA -0.175 4.465 4.640 0.000 0.000 0.359 167 D C -0.605 175.670 176.300 -0.042 0.000 2.990 167 D CA 1.194 55.158 54.000 -0.059 0.000 2.347 167 D CB -0.497 40.279 40.800 -0.039 0.000 1.140 167 D HN 0.289 nan 8.370 nan 0.000 1.059 168 L N 0.318 121.598 121.223 0.094 0.000 2.491 168 L HA 0.266 4.606 4.340 0.000 0.000 0.267 168 L C -1.966 175.037 176.870 0.222 0.000 0.971 168 L CA -1.487 53.413 54.840 0.100 0.000 0.857 168 L CB 2.539 44.602 42.059 0.007 0.000 1.226 168 L HN 0.119 nan 8.230 nan 0.000 0.408 169 P HA 0.011 nan 4.420 nan 0.000 0.236 169 P C 0.765 178.220 177.300 0.258 0.000 1.177 169 P CA 0.504 63.711 63.100 0.178 0.000 0.773 169 P CB 0.512 32.242 31.700 0.050 0.000 0.878 170 E N -1.705 118.612 120.200 0.194 0.000 2.150 170 E HA -0.187 4.163 4.350 0.000 0.000 0.193 170 E C 1.838 178.596 176.600 0.264 0.000 0.985 170 E CA 0.911 57.415 56.400 0.174 0.000 0.814 170 E CB -0.848 28.909 29.700 0.095 0.000 0.752 170 E HN 0.484 nan 8.360 nan 0.000 0.466 171 H N -1.316 117.873 119.070 0.197 0.000 2.423 171 H HA -0.138 4.418 4.556 0.000 0.000 0.297 171 H C 1.801 177.362 175.328 0.389 0.000 1.075 171 H CA 0.877 57.066 56.048 0.235 0.000 1.342 171 H CB 0.019 29.914 29.762 0.222 0.000 1.395 171 H HN 0.237 nan 8.280 nan 0.000 0.530 172 F N 1.971 122.145 119.950 0.374 0.000 2.102 172 F HA -0.225 4.302 4.527 0.000 0.000 0.298 172 F C 1.956 177.864 175.800 0.179 0.000 1.105 172 F CA 1.771 59.963 58.000 0.319 0.000 1.239 172 F CB -0.453 38.635 39.000 0.146 0.000 0.991 172 F HN 0.175 nan 8.300 nan 0.000 0.474 173 D N 0.431 120.817 120.400 -0.024 0.000 2.123 173 D HA -0.199 4.441 4.640 0.000 0.000 0.196 173 D C 2.053 178.319 176.300 -0.057 0.000 0.992 173 D CA 1.806 55.724 54.000 -0.136 0.000 0.833 173 D CB -0.409 40.412 40.800 0.036 0.000 0.954 173 D HN 0.543 nan 8.370 nan 0.000 0.455 174 E N 0.432 120.687 120.200 0.091 0.000 2.038 174 E HA -0.176 4.174 4.350 0.000 0.000 0.195 174 E C 2.189 178.857 176.600 0.113 0.000 1.000 174 E CA 0.459 56.939 56.400 0.134 0.000 0.803 174 E CB -0.132 29.713 29.700 0.242 0.000 0.750 174 E HN 0.094 nan 8.360 nan 0.000 0.448 175 L N 1.650 122.959 121.223 0.143 0.000 2.017 175 L HA -0.183 4.157 4.340 0.000 0.000 0.208 175 L C 2.463 179.300 176.870 -0.055 0.000 1.073 175 L CA 1.848 56.743 54.840 0.092 0.000 0.745 175 L CB -0.505 41.632 42.059 0.131 0.000 0.894 175 L HN -0.035 nan 8.230 nan 0.000 0.432 176 R N -0.388 119.987 120.500 -0.208 0.000 2.070 176 R HA -0.257 4.083 4.340 0.000 0.000 0.233 176 R C 2.259 178.517 176.300 -0.070 0.000 1.137 176 R CA 1.812 57.797 56.100 -0.190 0.000 0.945 176 R CB -0.499 29.572 30.300 -0.381 0.000 0.845 176 R HN 0.468 nan 8.270 nan 0.000 0.430 177 E N 0.063 120.230 120.200 -0.055 0.000 2.147 177 E HA -0.183 4.168 4.350 0.000 0.000 0.199 177 E C 1.609 178.222 176.600 0.022 0.000 1.005 177 E CA 2.519 58.920 56.400 0.002 0.000 0.810 177 E CB -0.372 29.339 29.700 0.019 0.000 0.736 177 E HN 0.445 nan 8.360 nan 0.000 0.460 178 T N 0.501 115.075 114.554 0.034 0.000 2.821 178 T HA -0.056 4.294 4.350 0.000 0.000 0.267 178 T C 1.769 176.496 174.700 0.045 0.000 1.046 178 T CA 1.330 63.469 62.100 0.065 0.000 1.139 178 T CB -0.161 68.777 68.868 0.117 0.000 0.871 178 T HN 0.138 nan 8.240 nan 0.000 0.454 179 L N 0.129 121.346 121.223 -0.009 0.000 2.095 179 L HA 0.043 4.384 4.340 0.000 0.000 0.204 179 L C 2.130 178.984 176.870 -0.026 0.000 1.080 179 L CA 0.574 55.380 54.840 -0.057 0.000 0.759 179 L CB -0.535 41.448 42.059 -0.127 0.000 0.914 179 L HN 0.188 nan 8.230 nan 0.000 0.439 180 L N -0.137 121.082 121.223 -0.008 0.000 2.450 180 L HA -0.102 4.238 4.340 0.000 0.000 0.224 180 L C 1.155 178.032 176.870 0.011 0.000 1.149 180 L CA 1.081 55.923 54.840 0.004 0.000 0.816 180 L CB -0.988 41.082 42.059 0.019 0.000 0.932 180 L HN 0.249 nan 8.230 nan 0.000 0.449 181 D N -0.594 119.818 120.400 0.019 0.000 2.389 181 D HA -0.009 4.631 4.640 0.000 0.000 0.247 181 D C 1.310 177.626 176.300 0.027 0.000 1.128 181 D CA 0.643 54.660 54.000 0.028 0.000 0.884 181 D CB 1.681 42.505 40.800 0.040 0.000 1.194 181 D HN 0.151 nan 8.370 nan 0.000 0.441 182 G N 4.372 113.187 108.800 0.024 0.000 2.459 182 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 182 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 182 G C 1.066 175.984 174.900 0.030 0.000 1.183 182 G CA 0.738 45.851 45.100 0.022 0.000 0.776 182 G HN 0.629 nan 8.290 nan 0.000 0.552 183 D N 0.374 120.795 120.400 0.035 0.000 2.349 183 D HA -0.173 4.468 4.640 0.000 0.000 0.215 183 D C 1.529 177.864 176.300 0.057 0.000 1.075 183 D CA 1.057 55.081 54.000 0.041 0.000 0.934 183 D CB -0.611 40.214 40.800 0.041 0.000 1.234 183 D HN 0.303 nan 8.370 nan 0.000 0.492 184 I N 1.528 122.147 120.570 0.081 0.000 2.803 184 I HA -0.311 3.859 4.170 0.000 0.000 0.126 184 I C -0.550 175.652 176.117 0.141 0.000 0.890 184 I CA 0.536 61.920 61.300 0.139 0.000 2.783 184 I CB 0.273 38.367 38.000 0.156 0.000 0.619 184 I HN 0.161 nan 8.210 nan 0.000 0.351 185 E N 8.282 128.569 120.200 0.146 0.000 2.003 185 E HA 0.297 4.647 4.350 0.000 0.000 0.279 185 E C -0.140 176.578 176.600 0.197 0.000 1.132 185 E CA -0.391 56.071 56.400 0.103 0.000 0.888 185 E CB 0.678 30.387 29.700 0.015 0.000 1.056 185 E HN 0.427 nan 8.360 nan 0.000 0.399 186 L N 0.000 121.313 121.223 0.151 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.930 54.840 0.150 0.000 0.813 186 L CB 0.000 42.100 42.059 0.068 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502