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 3ccl_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 0.000 177.336 177.584 -0.413 0.000 1.274 1 A CA 0.000 51.742 52.037 -0.492 0.000 0.836 1 A CB 0.000 18.471 19.000 -0.881 0.000 0.831 2 T N 0.342 114.547 114.554 -0.583 0.000 2.701 2 T HA 0.387 4.737 4.350 0.000 0.000 0.263 2 T C 1.117 175.765 174.700 -0.087 0.000 1.040 2 T CA 1.898 63.852 62.100 -0.243 0.000 1.147 2 T CB -0.371 68.413 68.868 -0.139 0.000 0.865 2 T HN 1.380 nan 8.240 nan 0.000 0.426 3 G N 0.009 108.803 108.800 -0.009 0.000 2.815 3 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 3 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 3 G C -2.267 172.675 174.900 0.070 0.000 1.277 3 G CA -0.720 44.398 45.100 0.030 0.000 0.795 3 G HN -0.049 nan 8.290 nan 0.000 0.528 4 P HA 0.106 nan 4.420 nan 0.000 0.220 4 P C 1.613 178.952 177.300 0.064 0.000 1.152 4 P CA 0.504 63.635 63.100 0.052 0.000 0.812 4 P CB 0.328 32.047 31.700 0.031 0.000 0.792 5 R N -1.719 118.824 120.500 0.072 0.000 2.236 5 R HA -0.004 4.336 4.340 0.000 0.000 0.208 5 R C 0.472 176.815 176.300 0.073 0.000 1.036 5 R CA -0.103 56.031 56.100 0.057 0.000 1.001 5 R CB -0.420 29.909 30.300 0.047 0.000 0.896 5 R HN 0.144 nan 8.270 nan 0.000 0.464 6 Y N 1.678 121.975 120.300 -0.004 0.000 2.702 6 Y HA -0.080 4.470 4.550 0.000 0.000 0.336 6 Y C -0.202 175.694 175.900 -0.006 0.000 1.235 6 Y CA 0.386 58.483 58.100 -0.004 0.000 1.492 6 Y CB 0.506 38.964 38.460 -0.003 0.000 1.308 6 Y HN -0.224 nan 8.280 nan 0.000 0.589 7 K N 4.812 124.867 120.400 -0.575 0.000 2.367 7 K HA 0.482 4.802 4.320 0.000 0.000 0.263 7 K C -2.033 174.340 176.600 -0.380 0.000 1.000 7 K CA -0.508 55.570 56.287 -0.349 0.000 0.891 7 K CB 0.683 33.017 32.500 -0.277 0.000 1.117 7 K HN 0.432 nan 8.250 nan 0.000 0.443 8 V N 7.100 126.976 119.914 -0.063 0.000 2.432 8 V HA 0.363 4.483 4.120 0.000 0.000 0.275 8 V C -1.826 174.261 176.094 -0.012 0.000 1.043 8 V CA -1.741 60.591 62.300 0.054 0.000 0.925 8 V CB 0.959 32.866 31.823 0.140 0.000 0.985 8 V HN 0.834 nan 8.190 nan 0.000 0.466 9 P HA 0.132 nan 4.420 nan 0.000 0.271 9 P C 0.037 177.319 177.300 -0.031 0.000 1.238 9 P CA -0.209 62.874 63.100 -0.029 0.000 0.794 9 P CB 0.367 32.068 31.700 0.002 0.000 0.959 10 M N 1.026 120.580 119.600 -0.076 0.000 2.248 10 M HA 0.048 4.528 4.480 0.000 0.000 0.337 10 M C 1.967 178.274 176.300 0.011 0.000 1.121 10 M CA 0.347 55.595 55.300 -0.086 0.000 1.155 10 M CB 0.279 32.716 32.600 -0.272 0.000 1.514 10 M HN 0.372 nan 8.290 nan 0.000 0.452 11 R N 1.713 122.232 120.500 0.032 0.000 2.113 11 R HA -0.178 4.162 4.340 0.000 0.000 0.244 11 R C 1.630 177.986 176.300 0.093 0.000 1.142 11 R CA 1.977 58.112 56.100 0.058 0.000 0.953 11 R CB -0.003 30.327 30.300 0.051 0.000 0.860 11 R HN 0.602 nan 8.270 nan 0.000 0.438 12 R N -0.433 120.162 120.500 0.158 0.000 2.316 12 R HA -0.077 4.263 4.340 0.000 0.000 0.202 12 R C 1.979 178.401 176.300 0.205 0.000 1.029 12 R CA 0.604 56.811 56.100 0.177 0.000 1.018 12 R CB 0.008 30.416 30.300 0.181 0.000 0.888 12 R HN 0.071 nan 8.270 nan 0.000 0.471 13 R N 0.777 121.405 120.500 0.213 0.000 2.146 13 R HA 0.104 4.444 4.340 0.000 0.000 0.206 13 R C 1.879 178.238 176.300 0.097 0.000 1.049 13 R CA 0.866 57.069 56.100 0.172 0.000 1.029 13 R CB -0.117 30.266 30.300 0.139 0.000 0.949 13 R HN -0.074 nan 8.270 nan 0.000 0.471 14 R N 0.631 121.177 120.500 0.077 0.000 2.080 14 R HA -0.110 4.230 4.340 0.000 0.000 0.236 14 R C 1.675 178.008 176.300 0.055 0.000 1.137 14 R CA 2.190 58.326 56.100 0.059 0.000 0.943 14 R CB -0.153 30.179 30.300 0.053 0.000 0.846 14 R HN 0.360 nan 8.270 nan 0.000 0.431 15 E N -0.516 119.718 120.200 0.057 0.000 2.418 15 E HA -0.015 4.335 4.350 0.000 0.000 0.197 15 E C 0.327 176.953 176.600 0.043 0.000 1.026 15 E CA 0.454 56.881 56.400 0.045 0.000 0.862 15 E CB 0.187 29.913 29.700 0.043 0.000 0.799 15 E HN 0.427 nan 8.360 nan 0.000 0.518 16 A N 1.266 124.118 122.820 0.054 0.000 2.667 16 A HA -0.286 4.034 4.320 0.000 0.000 0.298 16 A C 0.987 178.590 177.584 0.031 0.000 1.483 16 A CA 1.181 53.246 52.037 0.047 0.000 0.738 16 A CB -1.782 17.240 19.000 0.037 0.000 1.067 16 A HN 0.395 nan 8.150 nan 0.000 0.451 17 R N -1.216 119.301 120.500 0.029 0.000 2.435 17 R HA 0.154 4.494 4.340 0.000 0.000 0.221 17 R C -0.101 176.181 176.300 -0.031 0.000 0.885 17 R CA 0.815 56.917 56.100 0.003 0.000 1.018 17 R CB 0.613 30.915 30.300 0.004 0.000 1.259 17 R HN 0.448 nan 8.270 nan 0.000 0.597 18 T N 1.190 115.719 114.554 -0.043 0.000 2.812 18 T HA 0.135 4.485 4.350 0.000 0.000 0.282 18 T C -1.358 173.265 174.700 -0.129 0.000 0.990 18 T CA -0.608 61.391 62.100 -0.169 0.000 0.960 18 T CB 2.206 70.834 68.868 -0.400 0.000 0.948 18 T HN -0.090 nan 8.240 nan 0.000 0.438 19 D N 1.825 122.156 120.400 -0.114 0.000 2.456 19 D HA 0.227 4.867 4.640 0.000 0.000 0.219 19 D C 0.435 176.715 176.300 -0.034 0.000 1.126 19 D CA -0.504 53.496 54.000 0.000 0.000 0.890 19 D CB 0.221 41.034 40.800 0.022 0.000 1.025 19 D HN 0.479 nan 8.370 nan 0.000 0.511 20 Y N 1.668 121.982 120.300 0.025 0.000 2.256 20 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 20 Y C 2.304 178.170 175.900 -0.057 0.000 1.155 20 Y CA 1.223 59.305 58.100 -0.029 0.000 1.203 20 Y CB -0.074 38.343 38.460 -0.071 0.000 0.980 20 Y HN 0.632 nan 8.280 nan 0.000 0.530 21 H N -0.538 118.617 119.070 0.142 0.000 2.353 21 H HA -0.192 4.364 4.556 0.000 0.000 0.300 21 H C 2.098 177.454 175.328 0.047 0.000 1.090 21 H CA 1.872 57.969 56.048 0.081 0.000 1.327 21 H CB -0.069 29.728 29.762 0.059 0.000 1.383 21 H HN 0.459 nan 8.280 nan 0.000 0.508 22 Q N 0.874 120.757 119.800 0.138 0.000 2.245 22 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 22 Q C 2.409 178.424 176.000 0.025 0.000 0.955 22 Q CA 0.517 56.361 55.803 0.069 0.000 0.870 22 Q CB 0.235 29.000 28.738 0.045 0.000 0.945 22 Q HN 0.243 nan 8.270 nan 0.000 0.461 23 R N -0.058 120.438 120.500 -0.007 0.000 2.096 23 R HA -0.155 4.185 4.340 0.000 0.000 0.235 23 R C 2.142 178.437 176.300 -0.008 0.000 1.127 23 R CA 1.077 57.151 56.100 -0.044 0.000 0.968 23 R CB -0.163 30.053 30.300 -0.139 0.000 0.861 23 R HN 0.312 nan 8.270 nan 0.000 0.440 24 L N 1.020 122.253 121.223 0.015 0.000 2.005 24 L HA -0.069 4.271 4.340 0.000 0.000 0.207 24 L C 2.140 179.022 176.870 0.020 0.000 1.072 24 L CA 1.779 56.630 54.840 0.018 0.000 0.744 24 L CB -0.495 41.570 42.059 0.011 0.000 0.895 24 L HN 0.033 nan 8.230 nan 0.000 0.433 25 R N -1.193 119.326 120.500 0.032 0.000 2.127 25 R HA -0.178 4.162 4.340 0.000 0.000 0.238 25 R C 2.074 178.387 176.300 0.021 0.000 1.134 25 R CA 1.371 57.490 56.100 0.031 0.000 0.975 25 R CB -0.497 29.828 30.300 0.042 0.000 0.865 25 R HN 0.262 nan 8.270 nan 0.000 0.447 26 L N 0.356 121.589 121.223 0.016 0.000 2.027 26 L HA -0.092 4.249 4.340 0.000 0.000 0.206 26 L C 1.899 178.772 176.870 0.007 0.000 1.074 26 L CA 1.643 56.489 54.840 0.010 0.000 0.745 26 L CB -0.600 41.459 42.059 0.000 0.000 0.898 26 L HN 0.201 nan 8.230 nan 0.000 0.433 27 L N -1.023 120.202 121.223 0.004 0.000 2.191 27 L HA -0.235 4.105 4.340 0.000 0.000 0.212 27 L C 2.369 179.242 176.870 0.007 0.000 1.103 27 L CA 0.925 55.768 54.840 0.004 0.000 0.769 27 L CB -0.554 41.508 42.059 0.004 0.000 0.908 27 L HN 0.285 nan 8.230 nan 0.000 0.438 28 K N 0.159 120.565 120.400 0.009 0.000 2.211 28 K HA -0.158 4.162 4.320 0.000 0.000 0.204 28 K C 2.304 178.909 176.600 0.008 0.000 1.047 28 K CA 1.604 57.897 56.287 0.009 0.000 0.935 28 K CB -0.133 32.374 32.500 0.012 0.000 0.728 28 K HN 0.410 nan 8.250 nan 0.000 0.452 29 S N -0.572 115.133 115.700 0.008 0.000 2.399 29 S HA -0.075 4.395 4.470 0.000 0.000 0.231 29 S C 1.784 176.388 174.600 0.005 0.000 1.022 29 S CA 1.066 59.270 58.200 0.007 0.000 0.983 29 S CB -0.355 62.850 63.200 0.009 0.000 0.803 29 S HN 0.484 nan 8.310 nan 0.000 0.480 30 G N 1.086 109.889 108.800 0.005 0.000 2.253 30 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 30 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 30 G C 0.072 174.974 174.900 0.003 0.000 0.998 30 G CA 0.403 45.505 45.100 0.003 0.000 0.621 30 G HN 0.638 nan 8.290 nan 0.000 0.524 31 K N 1.119 121.521 120.400 0.004 0.000 2.098 31 K HA 0.502 4.823 4.320 0.000 0.000 0.257 31 K C -2.431 174.171 176.600 0.002 0.000 0.999 31 K CA -1.741 54.548 56.287 0.003 0.000 0.924 31 K CB 0.721 33.225 32.500 0.006 0.000 1.028 31 K HN 0.040 nan 8.250 nan 0.000 0.466 32 P HA 0.119 nan 4.420 nan 0.000 0.272 32 P C -0.913 176.386 177.300 -0.001 0.000 1.223 32 P CA -0.185 62.914 63.100 -0.002 0.000 0.784 32 P CB 0.605 32.303 31.700 -0.004 0.000 0.923 33 R N 1.447 121.944 120.500 -0.005 0.000 2.297 33 R HA 0.370 4.710 4.340 0.000 0.000 0.308 33 R C -0.405 175.891 176.300 -0.006 0.000 1.029 33 R CA -0.876 55.221 56.100 -0.004 0.000 0.929 33 R CB 0.453 30.747 30.300 -0.010 0.000 1.046 33 R HN 0.353 nan 8.270 nan 0.000 0.461 34 L N 4.837 126.059 121.223 -0.002 0.000 2.352 34 L HA 0.196 4.536 4.340 0.000 0.000 0.272 34 L C -0.787 176.079 176.870 -0.008 0.000 1.109 34 L CA -0.273 54.563 54.840 -0.007 0.000 0.952 34 L CB 0.896 42.953 42.059 -0.003 0.000 1.314 34 L HN 0.312 nan 8.230 nan 0.000 0.427 35 V N 4.891 124.797 119.914 -0.013 0.000 2.425 35 V HA 0.310 4.431 4.120 0.000 0.000 0.276 35 V C 0.943 177.026 176.094 -0.019 0.000 1.017 35 V CA 0.304 62.593 62.300 -0.017 0.000 1.062 35 V CB 0.127 31.939 31.823 -0.018 0.000 0.997 35 V HN 0.866 nan 8.190 nan 0.000 0.476 36 A N 7.856 130.662 122.820 -0.023 0.000 2.273 36 A HA 0.755 5.075 4.320 0.000 0.000 0.320 36 A C -0.011 177.552 177.584 -0.035 0.000 1.358 36 A CA -0.725 51.294 52.037 -0.030 0.000 0.910 36 A CB 0.317 19.295 19.000 -0.036 0.000 1.159 36 A HN 0.666 nan 8.150 nan 0.000 0.526 37 R N 1.823 122.309 120.500 -0.024 0.000 2.803 37 R HA 0.594 4.934 4.340 0.000 0.000 0.276 37 R C -0.603 175.689 176.300 -0.013 0.000 0.978 37 R CA -0.481 55.609 56.100 -0.017 0.000 0.939 37 R CB 2.103 32.403 30.300 -0.001 0.000 1.179 37 R HN 0.766 nan 8.270 nan 0.000 0.472 38 K N 0.022 120.416 120.400 -0.011 0.000 2.313 38 K HA 0.610 4.930 4.320 0.000 0.000 0.235 38 K C -0.416 176.195 176.600 0.019 0.000 1.035 38 K CA -0.710 55.574 56.287 -0.005 0.000 0.868 38 K CB 2.009 34.498 32.500 -0.018 0.000 1.232 38 K HN 0.471 nan 8.250 nan 0.000 0.459 39 S N -0.701 115.014 115.700 0.025 0.000 2.588 39 S HA 0.204 4.674 4.470 0.000 0.000 0.269 39 S C -0.059 174.554 174.600 0.021 0.000 1.157 39 S CA -0.696 57.531 58.200 0.045 0.000 0.824 39 S CB 1.125 64.388 63.200 0.106 0.000 1.126 39 S HN 0.640 nan 8.310 nan 0.000 0.464 40 N N 1.671 120.383 118.700 0.020 0.000 2.104 40 N HA -0.035 4.705 4.740 0.000 0.000 0.190 40 N C 1.124 176.616 175.510 -0.031 0.000 1.024 40 N CA 1.449 54.499 53.050 0.001 0.000 0.853 40 N CB -0.133 38.359 38.487 0.007 0.000 1.008 40 N HN 0.556 nan 8.380 nan 0.000 0.424 41 K N -1.244 119.124 120.400 -0.053 0.000 2.335 41 K HA 0.116 4.436 4.320 0.000 0.000 0.195 41 K C 0.324 176.692 176.600 -0.388 0.000 1.058 41 K CA 0.351 56.515 56.287 -0.204 0.000 0.988 41 K CB 0.530 32.894 32.500 -0.225 0.000 0.880 41 K HN 0.242 nan 8.250 nan 0.000 0.513 42 H N -0.676 118.379 119.070 -0.024 0.000 2.824 42 H HA 0.460 5.016 4.556 0.000 0.000 0.345 42 H C -0.904 174.329 175.328 -0.158 0.000 1.252 42 H CA -0.779 55.193 56.048 -0.127 0.000 1.246 42 H CB 2.019 31.651 29.762 -0.217 0.000 1.908 42 H HN -0.305 nan 8.280 nan 0.000 0.601 43 V N 1.157 121.001 119.914 -0.116 0.000 2.686 43 V HA 0.340 4.460 4.120 0.000 0.000 0.306 43 V C -0.303 175.671 176.094 -0.201 0.000 1.065 43 V CA -0.761 61.469 62.300 -0.118 0.000 0.894 43 V CB 2.671 34.447 31.823 -0.080 0.000 1.004 43 V HN 0.640 nan 8.190 nan 0.000 0.424 44 R N 3.291 123.742 120.500 -0.082 0.000 2.740 44 R HA 0.895 5.235 4.340 0.000 0.000 0.282 44 R C -0.999 175.293 176.300 -0.013 0.000 0.969 44 R CA -0.272 55.821 56.100 -0.011 0.000 0.918 44 R CB 2.102 32.476 30.300 0.122 0.000 1.175 44 R HN 0.892 nan 8.270 nan 0.000 0.464 45 A N 3.888 126.702 122.820 -0.010 0.000 2.411 45 A HA 0.390 4.710 4.320 0.000 0.000 0.285 45 A C -1.363 176.212 177.584 -0.015 0.000 1.129 45 A CA -0.700 51.323 52.037 -0.023 0.000 0.736 45 A CB 1.471 20.443 19.000 -0.047 0.000 1.186 45 A HN 0.750 nan 8.150 nan 0.000 0.445 46 Q N 1.522 121.315 119.800 -0.012 0.000 2.306 46 Q HA 0.552 4.892 4.340 0.000 0.000 0.265 46 Q C -1.095 174.896 176.000 -0.015 0.000 1.022 46 Q CA -0.879 54.917 55.803 -0.011 0.000 0.853 46 Q CB 2.564 31.298 28.738 -0.006 0.000 1.327 46 Q HN 0.556 nan 8.270 nan 0.000 0.449 47 L N 3.099 124.313 121.223 -0.015 0.000 2.283 47 L HA 0.424 4.764 4.340 0.000 0.000 0.281 47 L C -0.928 175.934 176.870 -0.012 0.000 1.033 47 L CA -0.312 54.519 54.840 -0.015 0.000 0.848 47 L CB 1.162 43.211 42.059 -0.017 0.000 1.226 47 L HN 0.460 nan 8.230 nan 0.000 0.429 48 V N 3.064 122.971 119.914 -0.012 0.000 2.483 48 V HA 0.552 4.672 4.120 0.000 0.000 0.295 48 V C 0.453 176.542 176.094 -0.009 0.000 1.035 48 V CA -0.420 61.873 62.300 -0.011 0.000 0.896 48 V CB 2.043 33.858 31.823 -0.014 0.000 0.986 48 V HN 0.720 nan 8.190 nan 0.000 0.447 49 T N 3.618 118.168 114.554 -0.008 0.000 2.942 49 T HA 0.630 4.980 4.350 0.000 0.000 0.289 49 T C -0.877 173.820 174.700 -0.005 0.000 1.044 49 T CA -0.453 61.644 62.100 -0.006 0.000 1.023 49 T CB 1.465 70.330 68.868 -0.005 0.000 1.123 49 T HN 0.368 nan 8.240 nan 0.000 0.512 50 L N 2.093 123.315 121.223 -0.003 0.000 2.371 50 L HA 0.710 5.050 4.340 0.000 0.000 0.272 50 L C 0.513 177.383 176.870 0.000 0.000 1.124 50 L CA 0.493 55.332 54.840 -0.001 0.000 0.816 50 L CB 0.778 42.837 42.059 0.001 0.000 1.129 50 L HN 0.777 nan 8.230 nan 0.000 0.448 51 G N 3.314 112.115 108.800 0.002 0.000 2.660 51 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 51 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 51 G C -2.319 172.583 174.900 0.004 0.000 1.369 51 G CA -0.816 44.286 45.100 0.002 0.000 0.912 51 G HN 0.482 nan 8.290 nan 0.000 0.479 52 P HA -0.079 nan 4.420 nan 0.000 0.218 52 P C 0.890 178.194 177.300 0.006 0.000 1.146 52 P CA 1.132 64.235 63.100 0.004 0.000 0.813 52 P CB 0.318 32.020 31.700 0.003 0.000 0.778 53 N N -1.791 116.913 118.700 0.006 0.000 2.170 53 N HA 0.285 5.025 4.740 0.000 0.000 0.222 53 N C 0.669 176.184 175.510 0.009 0.000 1.218 53 N CA 0.489 53.543 53.050 0.007 0.000 0.889 53 N CB 1.777 40.267 38.487 0.005 0.000 1.083 53 N HN 0.131 nan 8.380 nan 0.000 0.520 54 G N 0.536 109.341 108.800 0.009 0.000 2.359 54 G HA2 -0.079 3.881 3.960 0.000 0.000 0.314 54 G HA3 -0.079 3.881 3.960 0.000 0.000 0.314 54 G C -1.848 173.054 174.900 0.004 0.000 1.364 54 G CA -0.844 44.262 45.100 0.009 0.000 0.978 54 G HN -0.090 nan 8.290 nan 0.000 0.615 55 D N 0.068 120.468 120.400 0.000 0.000 2.362 55 D HA 0.403 5.043 4.640 0.000 0.000 0.238 55 D C -0.466 175.831 176.300 -0.005 0.000 1.212 55 D CA 0.539 54.536 54.000 -0.005 0.000 0.902 55 D CB 0.847 41.641 40.800 -0.011 0.000 1.180 55 D HN 0.295 nan 8.370 nan 0.000 0.445 56 D N -0.127 120.269 120.400 -0.006 0.000 2.757 56 D HA 0.203 4.843 4.640 0.000 0.000 0.249 56 D C -0.858 175.437 176.300 -0.008 0.000 1.168 56 D CA -0.341 53.655 54.000 -0.006 0.000 0.870 56 D CB 1.635 42.432 40.800 -0.005 0.000 1.411 56 D HN 0.011 nan 8.370 nan 0.000 0.525 57 T N 3.375 117.924 114.554 -0.008 0.000 2.762 57 T HA 0.152 4.502 4.350 0.000 0.000 0.303 57 T C 1.537 176.232 174.700 -0.008 0.000 0.977 57 T CA -0.384 61.710 62.100 -0.009 0.000 0.961 57 T CB 0.856 69.718 68.868 -0.009 0.000 0.944 57 T HN 0.118 nan 8.240 nan 0.000 0.481 58 L N 2.523 123.741 121.223 -0.008 0.000 2.209 58 L HA 0.419 4.759 4.340 0.000 0.000 0.207 58 L C 1.251 178.116 176.870 -0.009 0.000 1.094 58 L CA 0.852 55.687 54.840 -0.008 0.000 0.790 58 L CB -0.447 41.607 42.059 -0.008 0.000 0.932 58 L HN 0.740 nan 8.230 nan 0.000 0.447 59 A N -1.931 120.883 122.820 -0.010 0.000 2.606 59 A HA 0.793 5.113 4.320 0.000 0.000 0.293 59 A C -0.604 176.973 177.584 -0.012 0.000 1.082 59 A CA 0.157 52.187 52.037 -0.012 0.000 0.685 59 A CB 1.406 20.396 19.000 -0.016 0.000 1.284 59 A HN 0.040 nan 8.150 nan 0.000 0.408 60 S N -0.756 114.939 115.700 -0.010 0.000 2.661 60 S HA 0.976 5.447 4.470 0.000 0.000 0.268 60 S C -0.772 173.827 174.600 -0.001 0.000 1.162 60 S CA -0.163 58.034 58.200 -0.005 0.000 0.817 60 S CB 1.147 64.348 63.200 0.001 0.000 1.141 60 S HN 2.652 nan 8.310 nan 0.000 0.477 61 A N 0.826 123.653 122.820 0.011 0.000 2.547 61 A HA 0.659 4.979 4.320 0.000 0.000 0.298 61 A C -1.434 176.183 177.584 0.054 0.000 1.062 61 A CA -0.519 51.530 52.037 0.020 0.000 0.748 61 A CB 0.755 19.739 19.000 -0.028 0.000 1.288 61 A HN 0.980 nan 8.150 nan 0.000 0.396 62 H N 1.830 120.875 119.070 -0.042 0.000 2.529 62 H HA 0.447 5.003 4.556 0.000 0.000 0.348 62 H C 1.352 176.655 175.328 -0.042 0.000 1.152 62 H CA 0.264 56.278 56.048 -0.056 0.000 1.202 62 H CB 2.228 31.931 29.762 -0.097 0.000 1.562 62 H HN 0.845 nan 8.280 nan 0.000 0.515 63 S N 1.891 117.377 115.700 -0.357 0.000 2.469 63 S HA -0.200 4.270 4.470 0.000 0.000 0.238 63 S C 2.045 176.672 174.600 0.045 0.000 0.998 63 S CA 1.184 59.304 58.200 -0.133 0.000 0.957 63 S CB -0.317 62.839 63.200 -0.073 0.000 0.764 63 S HN 0.633 nan 8.310 nan 0.000 0.514 64 S N 3.358 119.087 115.700 0.049 0.000 2.355 64 S HA -0.196 4.274 4.470 0.000 0.000 0.222 64 S C 1.413 176.089 174.600 0.127 0.000 1.031 64 S CA 1.162 59.439 58.200 0.128 0.000 0.993 64 S CB -1.189 62.003 63.200 -0.013 0.000 0.859 64 S HN 0.784 nan 8.310 nan 0.000 0.453 65 D N 0.808 121.277 120.400 0.115 0.000 2.371 65 D HA 0.063 4.703 4.640 0.000 0.000 0.234 65 D C 1.455 177.852 176.300 0.161 0.000 1.049 65 D CA 0.032 54.093 54.000 0.102 0.000 0.907 65 D CB -0.229 40.626 40.800 0.092 0.000 0.891 65 D HN 0.386 nan 8.370 nan 0.000 0.531 66 L N 0.452 121.748 121.223 0.122 0.000 2.179 66 L HA 0.214 4.554 4.340 0.000 0.000 0.208 66 L C 2.230 179.229 176.870 0.216 0.000 1.096 66 L CA 1.236 56.132 54.840 0.094 0.000 0.779 66 L CB -0.744 41.200 42.059 -0.191 0.000 0.922 66 L HN 0.153 nan 8.230 nan 0.000 0.443 67 A N -1.126 121.828 122.820 0.223 0.000 2.067 67 A HA -0.220 4.100 4.320 0.000 0.000 0.219 67 A C 2.197 179.862 177.584 0.135 0.000 1.158 67 A CA 1.359 53.548 52.037 0.254 0.000 0.661 67 A CB -0.665 18.454 19.000 0.198 0.000 0.801 67 A HN 0.577 nan 8.150 nan 0.000 0.452 68 E N -1.522 118.693 120.200 0.026 0.000 2.463 68 E HA -0.160 4.190 4.350 0.000 0.000 0.201 68 E C 0.227 176.574 176.600 -0.423 0.000 1.045 68 E CA 0.742 57.017 56.400 -0.209 0.000 0.872 68 E CB -0.076 29.431 29.700 -0.322 0.000 0.797 68 E HN 0.829 nan 8.360 nan 0.000 0.538 69 Y N -1.332 119.020 120.300 0.086 0.000 2.557 69 Y HA 0.323 4.873 4.550 0.000 0.000 0.247 69 Y C 0.841 176.828 175.900 0.144 0.000 1.164 69 Y CA 0.160 58.312 58.100 0.088 0.000 1.218 69 Y CB 1.872 40.364 38.460 0.053 0.000 1.210 69 Y HN 0.085 nan 8.280 nan 0.000 0.529 70 G N 0.018 108.981 108.800 0.273 0.000 2.455 70 G HA2 -0.215 3.745 3.960 0.000 0.000 0.169 70 G HA3 -0.215 3.745 3.960 0.000 0.000 0.169 70 G C -0.785 174.378 174.900 0.439 0.000 1.074 70 G CA -0.682 44.604 45.100 0.311 0.000 0.796 70 G HN 0.310 nan 8.290 nan 0.000 0.489 71 W N 1.203 122.547 121.300 0.074 0.000 2.362 71 W HA 0.603 5.263 4.660 0.000 0.000 0.316 71 W C 0.188 176.654 176.519 -0.088 0.000 1.024 71 W CA -0.681 56.597 57.345 -0.112 0.000 1.270 71 W CB 1.451 30.846 29.460 -0.108 0.000 1.273 71 W HN 0.330 nan 8.180 nan 0.000 0.424 72 E N 3.446 123.387 120.200 -0.431 0.000 2.481 72 E HA 0.197 4.547 4.350 0.000 0.000 0.198 72 E C 0.664 176.606 176.600 -1.097 0.000 1.027 72 E CA 0.071 56.228 56.400 -0.405 0.000 0.900 72 E CB 0.594 30.336 29.700 0.071 0.000 0.993 72 E HN 0.376 nan 8.360 nan 0.000 0.482 73 A N 1.546 123.286 122.820 -1.801 0.000 2.246 73 A HA 0.490 4.810 4.320 0.000 0.000 0.291 73 A C -2.267 174.855 177.584 -0.769 0.000 1.103 73 A CA -1.208 49.811 52.037 -1.698 0.000 0.844 73 A CB 0.034 18.000 19.000 -1.724 0.000 1.136 73 A HN 0.010 nan 8.150 nan 0.000 0.500 74 P HA 0.170 nan 4.420 nan 0.000 0.285 74 P C 0.499 177.845 177.300 0.078 0.000 1.282 74 P CA 0.787 63.753 63.100 -0.223 0.000 0.778 74 P CB 0.312 31.862 31.700 -0.250 0.000 1.222 75 T N -5.645 108.907 114.554 -0.004 0.000 3.275 75 T HA 0.385 4.735 4.350 0.000 0.000 0.298 75 T C 0.809 175.482 174.700 -0.045 0.000 0.988 75 T CA -0.107 62.011 62.100 0.030 0.000 0.936 75 T CB -0.599 68.261 68.868 -0.013 0.000 1.159 75 T HN 0.446 nan 8.240 nan 0.000 0.519 76 G N 1.836 110.621 108.800 -0.025 0.000 4.100 76 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 76 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 76 G C -0.180 174.744 174.900 0.041 0.000 1.040 76 G CA -0.734 44.355 45.100 -0.018 0.000 0.829 76 G HN 0.596 nan 8.290 nan 0.000 0.505 77 N N -1.284 117.469 118.700 0.089 0.000 2.815 77 N HA 0.461 5.201 4.740 0.000 0.000 0.315 77 N C 1.423 177.010 175.510 0.128 0.000 1.320 77 N CA -1.022 52.107 53.050 0.131 0.000 0.846 77 N CB 0.688 39.281 38.487 0.176 0.000 1.344 77 N HN -0.264 nan 8.380 nan 0.000 0.593 78 M N -0.898 118.794 119.600 0.153 0.000 2.065 78 M HA -0.028 4.452 4.480 0.000 0.000 0.259 78 M C -0.867 175.492 176.300 0.097 0.000 1.069 78 M CA 1.841 57.202 55.300 0.101 0.000 1.110 78 M CB -2.340 30.298 32.600 0.063 0.000 1.328 78 M HN 0.470 nan 8.290 nan 0.000 0.405 79 P HA -0.093 nan 4.420 nan 0.000 0.215 79 P C 1.921 179.345 177.300 0.206 0.000 1.153 79 P CA 1.498 64.707 63.100 0.183 0.000 0.853 79 P CB -0.080 31.834 31.700 0.357 0.000 0.788 80 S N -0.846 114.929 115.700 0.125 0.000 2.353 80 S HA -0.210 4.260 4.470 0.000 0.000 0.222 80 S C 1.968 176.539 174.600 -0.049 0.000 1.035 80 S CA 1.591 59.754 58.200 -0.063 0.000 1.025 80 S CB -1.119 62.116 63.200 0.059 0.000 0.902 80 S HN 0.065 nan 8.310 nan 0.000 0.440 81 A N 0.398 123.238 122.820 0.035 0.000 1.851 81 A HA -0.114 4.207 4.320 0.000 0.000 0.216 81 A C 2.049 179.668 177.584 0.058 0.000 1.195 81 A CA 1.920 53.974 52.037 0.028 0.000 0.622 81 A CB -1.502 17.526 19.000 0.046 0.000 0.831 81 A HN 0.794 nan 8.150 nan 0.000 0.444 82 Y N 0.534 120.862 120.300 0.046 0.000 2.081 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 82 Y C 2.020 177.949 175.900 0.050 0.000 1.163 82 Y CA 2.145 60.309 58.100 0.106 0.000 1.135 82 Y CB -0.355 38.252 38.460 0.245 0.000 0.970 82 Y HN 0.223 nan 8.280 nan 0.000 0.498 83 L N -0.610 120.738 121.223 0.208 0.000 2.042 83 L HA -0.264 4.076 4.340 0.000 0.000 0.210 83 L C 2.392 179.140 176.870 -0.202 0.000 1.076 83 L CA 1.917 56.725 54.840 -0.053 0.000 0.749 83 L CB -0.954 40.961 42.059 -0.240 0.000 0.893 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 T N -0.453 113.995 114.554 -0.178 0.000 2.788 84 T HA -0.134 4.216 4.350 0.000 0.000 0.268 84 T C 1.817 176.422 174.700 -0.160 0.000 1.044 84 T CA 1.311 63.314 62.100 -0.161 0.000 1.139 84 T CB -0.511 68.278 68.868 -0.132 0.000 0.867 84 T HN 0.584 nan 8.240 nan 0.000 0.454 85 G N 1.469 110.157 108.800 -0.187 0.000 2.404 85 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 85 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 85 G C 1.508 176.262 174.900 -0.244 0.000 1.174 85 G CA 0.731 45.711 45.100 -0.200 0.000 0.780 85 G HN 0.427 nan 8.290 nan 0.000 0.537 86 L N 0.170 121.179 121.223 -0.357 0.000 2.083 86 L HA 0.054 4.394 4.340 0.000 0.000 0.209 86 L C 2.490 179.234 176.870 -0.210 0.000 1.083 86 L CA 1.516 56.172 54.840 -0.307 0.000 0.752 86 L CB -0.586 41.268 42.059 -0.342 0.000 0.899 86 L HN 0.188 nan 8.230 nan 0.000 0.433 87 L N -0.026 121.070 121.223 -0.212 0.000 2.017 87 L HA -0.063 4.277 4.340 0.000 0.000 0.208 87 L C 2.527 179.316 176.870 -0.136 0.000 1.073 87 L CA 2.155 56.876 54.840 -0.199 0.000 0.745 87 L CB -1.249 40.683 42.059 -0.211 0.000 0.894 87 L HN 0.289 nan 8.230 nan 0.000 0.432 88 A N -0.665 122.085 122.820 -0.115 0.000 1.902 88 A HA -0.064 4.256 4.320 0.000 0.000 0.217 88 A C 2.328 179.865 177.584 -0.077 0.000 1.181 88 A CA 1.503 53.493 52.037 -0.079 0.000 0.623 88 A CB -1.556 17.404 19.000 -0.068 0.000 0.818 88 A HN 0.534 nan 8.150 nan 0.000 0.443 89 G N -0.340 108.401 108.800 -0.099 0.000 2.432 89 G HA2 -0.127 3.834 3.960 0.000 0.000 0.219 89 G HA3 -0.127 3.834 3.960 0.000 0.000 0.219 89 G C 1.535 176.391 174.900 -0.075 0.000 1.135 89 G CA 1.012 46.060 45.100 -0.087 0.000 0.767 89 G HN 0.438 nan 8.290 nan 0.000 0.550 90 L N -0.439 120.731 121.223 -0.088 0.000 2.072 90 L HA 0.038 4.378 4.340 0.000 0.000 0.205 90 L C 3.140 179.977 176.870 -0.055 0.000 1.079 90 L CA 0.751 55.546 54.840 -0.075 0.000 0.752 90 L CB -0.272 41.729 42.059 -0.097 0.000 0.906 90 L HN 0.121 nan 8.230 nan 0.000 0.436 91 R N -0.064 120.403 120.500 -0.054 0.000 2.115 91 R HA -0.100 4.241 4.340 0.000 0.000 0.230 91 R C 2.393 178.677 176.300 -0.026 0.000 1.111 91 R CA 1.133 57.213 56.100 -0.032 0.000 0.976 91 R CB -0.427 29.858 30.300 -0.025 0.000 0.870 91 R HN 0.341 nan 8.270 nan 0.000 0.445 92 A N 1.089 123.890 122.820 -0.032 0.000 1.873 92 A HA -0.173 4.147 4.320 0.000 0.000 0.215 92 A C 2.070 179.640 177.584 -0.023 0.000 1.186 92 A CA 0.999 53.020 52.037 -0.026 0.000 0.616 92 A CB -0.306 18.676 19.000 -0.031 0.000 0.823 92 A HN 0.170 nan 8.150 nan 0.000 0.442 93 Q N -0.518 119.265 119.800 -0.027 0.000 2.135 93 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 93 Q C 1.956 177.946 176.000 -0.017 0.000 0.981 93 Q CA 1.449 57.239 55.803 -0.023 0.000 0.856 93 Q CB -0.330 28.392 28.738 -0.027 0.000 0.902 93 Q HN 0.633 nan 8.270 nan 0.000 0.425 94 E N 0.137 120.326 120.200 -0.017 0.000 2.110 94 E HA -0.098 4.252 4.350 0.000 0.000 0.193 94 E C 1.592 178.187 176.600 -0.008 0.000 0.988 94 E CA 1.026 57.419 56.400 -0.012 0.000 0.804 94 E CB -0.019 29.675 29.700 -0.010 0.000 0.745 94 E HN 0.295 nan 8.360 nan 0.000 0.458 95 A N -0.628 122.186 122.820 -0.010 0.000 2.235 95 A HA 0.200 4.521 4.320 0.000 0.000 0.208 95 A C 1.666 179.246 177.584 -0.007 0.000 1.172 95 A CA 1.358 53.390 52.037 -0.007 0.000 0.786 95 A CB -0.102 18.893 19.000 -0.008 0.000 0.804 95 A HN 0.325 nan 8.150 nan 0.000 0.479 96 G N -2.062 106.733 108.800 -0.008 0.000 2.195 96 G HA2 -0.192 3.768 3.960 0.000 0.000 0.224 96 G HA3 -0.192 3.768 3.960 0.000 0.000 0.224 96 G C 0.223 175.118 174.900 -0.008 0.000 0.990 96 G CA -0.028 45.068 45.100 -0.007 0.000 0.639 96 G HN 0.701 nan 8.290 nan 0.000 0.514 97 V N 1.358 121.267 119.914 -0.009 0.000 2.585 97 V HA 0.289 4.409 4.120 0.000 0.000 0.296 97 V C 1.247 177.335 176.094 -0.010 0.000 1.035 97 V CA 1.252 63.546 62.300 -0.010 0.000 1.084 97 V CB 1.350 33.166 31.823 -0.012 0.000 0.953 97 V HN 0.487 nan 8.190 nan 0.000 0.483 98 E N 2.776 122.971 120.200 -0.007 0.000 2.421 98 E HA 0.142 4.493 4.350 0.000 0.000 0.209 98 E C 0.239 176.836 176.600 -0.004 0.000 0.871 98 E CA 0.092 56.488 56.400 -0.007 0.000 1.064 98 E CB 0.969 30.666 29.700 -0.004 0.000 1.075 98 E HN 0.930 nan 8.360 nan 0.000 0.513 99 E N 0.260 120.460 120.200 -0.001 0.000 2.416 99 E HA 0.794 5.144 4.350 0.000 0.000 0.273 99 E C -1.079 175.523 176.600 0.004 0.000 0.935 99 E CA -1.184 55.218 56.400 0.004 0.000 0.784 99 E CB 2.577 32.281 29.700 0.007 0.000 1.301 99 E HN 0.005 nan 8.360 nan 0.000 0.454 100 A N 0.576 123.402 122.820 0.010 0.000 2.586 100 A HA 0.576 4.896 4.320 0.000 0.000 0.290 100 A C -1.663 175.934 177.584 0.020 0.000 1.086 100 A CA -0.701 51.342 52.037 0.010 0.000 0.665 100 A CB 1.649 20.650 19.000 0.003 0.000 1.279 100 A HN 0.338 nan 8.150 nan 0.000 0.423 101 V N 0.974 120.899 119.914 0.019 0.000 2.540 101 V HA 0.469 4.589 4.120 0.000 0.000 0.302 101 V C -0.378 175.735 176.094 0.031 0.000 1.035 101 V CA -0.521 61.796 62.300 0.029 0.000 0.873 101 V CB 1.483 33.319 31.823 0.022 0.000 0.992 101 V HN 0.904 nan 8.190 nan 0.000 0.428 102 L N 4.347 125.600 121.223 0.050 0.000 2.500 102 L HA 0.326 4.667 4.340 0.000 0.000 0.272 102 L C -0.047 176.848 176.870 0.042 0.000 1.149 102 L CA 0.758 55.632 54.840 0.056 0.000 0.897 102 L CB 0.277 42.398 42.059 0.104 0.000 1.178 102 L HN 0.732 nan 8.230 nan 0.000 0.473 103 D N 5.245 125.656 120.400 0.018 0.000 2.414 103 D HA 0.163 4.803 4.640 0.000 0.000 0.232 103 D C 0.693 176.986 176.300 -0.011 0.000 1.070 103 D CA -0.364 53.637 54.000 0.001 0.000 0.839 103 D CB 0.874 41.666 40.800 -0.012 0.000 1.079 103 D HN 0.611 nan 8.370 nan 0.000 0.521 104 I N 1.111 121.670 120.570 -0.018 0.000 3.883 104 I HA 0.398 4.568 4.170 0.000 0.000 0.326 104 I C 1.137 177.225 176.117 -0.048 0.000 1.283 104 I CA -0.121 61.150 61.300 -0.049 0.000 1.161 104 I CB -0.044 37.902 38.000 -0.090 0.000 1.012 104 I HN 0.450 nan 8.210 nan 0.000 0.421 105 G N 2.919 111.696 108.800 -0.037 0.000 2.611 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.301 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.301 105 G C 0.338 175.218 174.900 -0.033 0.000 1.233 105 G CA 0.535 45.611 45.100 -0.040 0.000 0.993 105 G HN 0.373 nan 8.290 nan 0.000 0.553 106 L N 1.637 122.842 121.223 -0.031 0.000 2.627 106 L HA 0.217 4.557 4.340 0.000 0.000 0.232 106 L C 1.182 178.034 176.870 -0.030 0.000 1.150 106 L CA -0.098 54.728 54.840 -0.022 0.000 0.917 106 L CB -0.626 41.425 42.059 -0.013 0.000 1.104 106 L HN 0.344 nan 8.230 nan 0.000 0.445 107 N N -0.949 117.722 118.700 -0.047 0.000 2.424 107 N HA 0.150 4.890 4.740 0.000 0.000 0.257 107 N C -0.181 175.283 175.510 -0.076 0.000 1.250 107 N CA -0.094 52.915 53.050 -0.068 0.000 0.946 107 N CB 0.795 39.222 38.487 -0.099 0.000 1.175 107 N HN -0.065 nan 8.380 nan 0.000 0.477 108 S N 1.106 116.755 115.700 -0.085 0.000 2.525 108 S HA 0.262 4.732 4.470 0.000 0.000 0.278 108 S C -2.133 172.391 174.600 -0.127 0.000 1.234 108 S CA -0.997 57.160 58.200 -0.071 0.000 1.058 108 S CB 1.303 64.478 63.200 -0.042 0.000 0.983 108 S HN 0.420 nan 8.310 nan 0.000 0.495 109 P HA 0.113 nan 4.420 nan 0.000 0.261 109 P C -0.444 176.949 177.300 0.156 0.000 1.650 109 P CA -0.017 63.084 63.100 0.002 0.000 0.846 109 P CB -0.711 31.103 31.700 0.190 0.000 1.758 110 T N 2.593 117.157 114.554 0.017 0.000 2.888 110 T HA 0.121 4.471 4.350 0.000 0.000 0.301 110 T C -2.232 172.628 174.700 0.267 0.000 1.001 110 T CA -0.834 61.326 62.100 0.100 0.000 1.147 110 T CB -0.170 68.707 68.868 0.015 0.000 0.931 110 T HN 0.023 nan 8.240 nan 0.000 0.541 111 P HA 0.183 nan 4.420 nan 0.000 0.263 111 P C 0.985 178.403 177.300 0.197 0.000 1.195 111 P CA 0.808 64.052 63.100 0.239 0.000 0.762 111 P CB 0.257 32.019 31.700 0.103 0.000 0.799 112 G N 1.925 110.884 108.800 0.266 0.000 2.179 112 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 112 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 112 G C 0.582 175.560 174.900 0.130 0.000 0.977 112 G CA 0.104 45.300 45.100 0.161 0.000 0.641 112 G HN 0.547 nan 8.290 nan 0.000 0.533 113 S N -0.415 115.373 115.700 0.147 0.000 2.598 113 S HA 0.304 4.775 4.470 0.000 0.000 0.256 113 S C 1.629 176.222 174.600 -0.011 0.000 1.350 113 S CA 0.493 58.684 58.200 -0.015 0.000 0.984 113 S CB 0.877 63.979 63.200 -0.162 0.000 0.930 113 S HN 0.436 nan 8.310 nan 0.000 0.577 114 K N 0.596 120.966 120.400 -0.050 0.000 2.097 114 K HA -0.090 4.230 4.320 0.000 0.000 0.205 114 K C 2.038 178.619 176.600 -0.032 0.000 1.050 114 K CA 1.298 57.575 56.287 -0.017 0.000 0.938 114 K CB -0.531 31.959 32.500 -0.017 0.000 0.718 114 K HN 0.571 nan 8.250 nan 0.000 0.442 115 V N -1.380 118.453 119.914 -0.136 0.000 2.594 115 V HA -0.189 3.931 4.120 0.000 0.000 0.253 115 V C 1.841 177.907 176.094 -0.048 0.000 1.069 115 V CA 1.434 63.646 62.300 -0.147 0.000 1.082 115 V CB -0.936 30.738 31.823 -0.249 0.000 0.680 115 V HN 0.163 nan 8.190 nan 0.000 0.469 116 F N 0.971 120.935 119.950 0.023 0.000 2.293 116 F HA 0.201 4.728 4.527 0.000 0.000 0.297 116 F C 2.720 178.552 175.800 0.054 0.000 1.089 116 F CA 0.703 58.725 58.000 0.035 0.000 1.377 116 F CB -0.254 38.770 39.000 0.039 0.000 1.051 116 F HN 0.258 nan 8.300 nan 0.000 0.511 117 A N 0.811 123.772 122.820 0.236 0.000 1.898 117 A HA -0.129 4.191 4.320 0.000 0.000 0.216 117 A C 2.091 179.766 177.584 0.151 0.000 1.181 117 A CA 1.223 53.399 52.037 0.231 0.000 0.620 117 A CB -0.945 18.172 19.000 0.195 0.000 0.819 117 A HN 0.363 nan 8.150 nan 0.000 0.442 118 I N -0.434 120.178 120.570 0.070 0.000 2.208 118 I HA -0.329 3.841 4.170 0.000 0.000 0.245 118 I C 2.820 178.920 176.117 -0.028 0.000 1.097 118 I CA 1.923 63.215 61.300 -0.013 0.000 1.363 118 I CB -0.387 37.600 38.000 -0.021 0.000 1.051 118 I HN 0.562 nan 8.210 nan 0.000 0.413 119 Q N 1.113 120.940 119.800 0.047 0.000 2.079 119 Q HA -0.273 4.068 4.340 0.000 0.000 0.200 119 Q C 2.166 178.159 176.000 -0.012 0.000 0.974 119 Q CA 1.758 57.586 55.803 0.043 0.000 0.840 119 Q CB -0.058 28.766 28.738 0.143 0.000 0.898 119 Q HN 0.488 nan 8.270 nan 0.000 0.430 120 E N -0.856 119.369 120.200 0.042 0.000 2.110 120 E HA -0.167 4.183 4.350 0.000 0.000 0.193 120 E C 1.798 178.365 176.600 -0.054 0.000 0.988 120 E CA 1.116 57.545 56.400 0.049 0.000 0.804 120 E CB -0.251 29.600 29.700 0.251 0.000 0.745 120 E HN 0.541 nan 8.360 nan 0.000 0.458 121 G N 0.618 109.232 108.800 -0.310 0.000 2.404 121 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 121 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 121 G C 1.646 176.336 174.900 -0.350 0.000 1.174 121 G CA 0.825 45.480 45.100 -0.742 0.000 0.780 121 G HN 0.396 nan 8.290 nan 0.000 0.537 122 A N 0.693 123.381 122.820 -0.220 0.000 1.933 122 A HA 0.057 4.377 4.320 0.000 0.000 0.218 122 A C 2.391 179.909 177.584 -0.110 0.000 1.175 122 A CA 1.234 53.187 52.037 -0.141 0.000 0.628 122 A CB -0.323 18.621 19.000 -0.094 0.000 0.814 122 A HN 0.395 nan 8.150 nan 0.000 0.444 123 I N -0.280 120.222 120.570 -0.114 0.000 2.202 123 I HA -0.215 3.955 4.170 0.000 0.000 0.242 123 I C 1.763 177.827 176.117 -0.089 0.000 1.091 123 I CA 1.448 62.682 61.300 -0.109 0.000 1.368 123 I CB -0.519 37.364 38.000 -0.196 0.000 1.058 123 I HN 0.189 nan 8.210 nan 0.000 0.410 124 D N 1.209 121.559 120.400 -0.082 0.000 2.218 124 D HA -0.132 4.508 4.640 0.000 0.000 0.204 124 D C 2.141 178.414 176.300 -0.046 0.000 0.976 124 D CA 1.324 55.301 54.000 -0.039 0.000 0.853 124 D CB -0.100 40.729 40.800 0.048 0.000 0.939 124 D HN 0.336 nan 8.370 nan 0.000 0.481 125 A N -0.548 122.226 122.820 -0.077 0.000 2.172 125 A HA 0.296 4.616 4.320 0.000 0.000 0.216 125 A C 1.824 179.377 177.584 -0.052 0.000 1.154 125 A CA 1.536 53.530 52.037 -0.072 0.000 0.701 125 A CB -0.125 18.818 19.000 -0.097 0.000 0.789 125 A HN 0.307 nan 8.150 nan 0.000 0.465 126 G N -2.757 106.015 108.800 -0.047 0.000 2.192 126 G HA2 -0.087 3.873 3.960 0.000 0.000 0.193 126 G HA3 -0.087 3.873 3.960 0.000 0.000 0.193 126 G C -0.210 174.673 174.900 -0.027 0.000 0.999 126 G CA -0.041 45.039 45.100 -0.033 0.000 0.659 126 G HN 0.318 nan 8.290 nan 0.000 0.503 127 L N 2.275 123.477 121.223 -0.034 0.000 2.326 127 L HA 0.459 4.799 4.340 0.000 0.000 0.278 127 L C -0.147 176.718 176.870 -0.009 0.000 1.092 127 L CA -0.500 54.327 54.840 -0.023 0.000 0.810 127 L CB 1.051 43.092 42.059 -0.030 0.000 1.153 127 L HN 0.097 nan 8.230 nan 0.000 0.439 128 D N 6.032 126.436 120.400 0.007 0.000 2.422 128 D HA 0.288 4.928 4.640 0.000 0.000 0.227 128 D C -0.350 175.976 176.300 0.044 0.000 1.190 128 D CA 0.271 54.289 54.000 0.030 0.000 0.905 128 D CB 0.657 41.471 40.800 0.024 0.000 1.034 128 D HN 0.292 nan 8.370 nan 0.000 0.507 129 I N 3.050 123.666 120.570 0.078 0.000 2.418 129 I HA 0.210 4.380 4.170 0.000 0.000 0.287 129 I C -2.368 173.862 176.117 0.188 0.000 1.008 129 I CA -2.307 59.050 61.300 0.095 0.000 1.104 129 I CB 2.256 40.294 38.000 0.064 0.000 1.264 129 I HN -0.128 nan 8.210 nan 0.000 0.438 130 P HA 0.032 nan 4.420 nan 0.000 0.261 130 P C -0.930 176.424 177.300 0.089 0.000 1.203 130 P CA 0.621 63.750 63.100 0.048 0.000 0.767 130 P CB 0.115 31.824 31.700 0.014 0.000 0.785 131 H N 1.683 120.740 119.070 -0.022 0.000 3.048 131 H HA 0.602 5.158 4.556 0.000 0.000 0.296 131 H C -1.134 174.150 175.328 -0.073 0.000 1.508 131 H CA -1.000 55.022 56.048 -0.044 0.000 1.250 131 H CB 1.403 31.142 29.762 -0.038 0.000 1.896 131 H HN 0.124 nan 8.280 nan 0.000 0.604 132 N N 0.335 119.029 118.700 -0.010 0.000 2.629 132 N HA 0.102 4.842 4.740 0.000 0.000 0.277 132 N C -0.212 175.278 175.510 -0.034 0.000 1.188 132 N CA -0.283 52.713 53.050 -0.091 0.000 0.835 132 N CB 1.102 39.507 38.487 -0.137 0.000 1.420 132 N HN 0.506 nan 8.380 nan 0.000 0.542 133 D N 1.140 121.574 120.400 0.056 0.000 2.157 133 D HA -0.236 4.404 4.640 0.000 0.000 0.191 133 D C 0.272 176.558 176.300 -0.023 0.000 1.004 133 D CA 1.847 55.873 54.000 0.043 0.000 0.854 133 D CB 0.041 40.872 40.800 0.050 0.000 0.936 133 D HN 0.778 nan 8.370 nan 0.000 0.446 134 D N -0.235 120.139 120.400 -0.043 0.000 2.338 134 D HA -0.020 4.620 4.640 0.000 0.000 0.239 134 D C 1.255 177.507 176.300 -0.079 0.000 1.095 134 D CA 0.003 53.976 54.000 -0.045 0.000 0.888 134 D CB 0.298 41.078 40.800 -0.033 0.000 0.899 134 D HN 0.073 nan 8.370 nan 0.000 0.525 135 V N -0.228 119.590 119.914 -0.159 0.000 3.645 135 V HA 0.217 4.337 4.120 0.000 0.000 0.275 135 V C 0.279 176.207 176.094 -0.278 0.000 1.356 135 V CA -0.102 62.031 62.300 -0.279 0.000 1.051 135 V CB 0.079 31.581 31.823 -0.536 0.000 0.828 135 V HN 0.195 nan 8.190 nan 0.000 0.441 136 L N 1.085 122.216 121.223 -0.154 0.000 2.399 136 L HA 0.633 4.973 4.340 0.000 0.000 0.266 136 L C 0.744 177.651 176.870 0.062 0.000 1.114 136 L CA -0.016 54.823 54.840 -0.003 0.000 0.804 136 L CB 0.947 43.024 42.059 0.030 0.000 1.146 136 L HN 0.197 nan 8.230 nan 0.000 0.451 137 A N 0.961 123.847 122.820 0.110 0.000 2.346 137 A HA 0.118 4.438 4.320 0.000 0.000 0.252 137 A C -0.303 177.331 177.584 0.084 0.000 1.089 137 A CA -0.368 51.711 52.037 0.071 0.000 0.797 137 A CB 0.193 19.214 19.000 0.036 0.000 1.047 137 A HN 0.769 nan 8.150 nan 0.000 0.494 138 D N 0.280 120.710 120.400 0.049 0.000 2.458 138 D HA -0.088 4.552 4.640 0.000 0.000 0.243 138 D C 1.133 177.506 176.300 0.121 0.000 1.146 138 D CA -0.071 53.977 54.000 0.080 0.000 0.877 138 D CB 0.214 41.035 40.800 0.035 0.000 1.176 138 D HN 0.586 nan 8.370 nan 0.000 0.461 139 W N 3.218 124.490 121.300 -0.047 0.000 2.296 139 W HA -0.298 4.362 4.660 0.000 0.000 0.296 139 W C 1.106 177.559 176.519 -0.110 0.000 1.220 139 W CA 0.531 57.833 57.345 -0.071 0.000 1.223 139 W CB 0.251 29.689 29.460 -0.037 0.000 1.139 139 W HN 0.534 nan 8.180 nan 0.000 0.534 140 Q N 0.019 119.737 119.800 -0.138 0.000 2.083 140 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 140 Q C 2.211 178.057 176.000 -0.257 0.000 0.969 140 Q CA 1.428 57.083 55.803 -0.247 0.000 0.838 140 Q CB -0.774 27.913 28.738 -0.085 0.000 0.900 140 Q HN 0.418 nan 8.270 nan 0.000 0.436 141 R N 0.145 120.546 120.500 -0.164 0.000 2.152 141 R HA -0.084 4.256 4.340 0.000 0.000 0.232 141 R C 1.825 177.990 176.300 -0.225 0.000 1.117 141 R CA 1.490 57.501 56.100 -0.149 0.000 0.981 141 R CB 0.101 30.264 30.300 -0.228 0.000 0.870 141 R HN 0.175 nan 8.270 nan 0.000 0.451 142 T N 0.329 114.669 114.554 -0.355 0.000 2.777 142 T HA -0.074 4.276 4.350 0.000 0.000 0.266 142 T C 1.731 175.863 174.700 -0.946 0.000 1.040 142 T CA 1.102 62.905 62.100 -0.494 0.000 1.141 142 T CB -0.138 68.417 68.868 -0.522 0.000 0.868 142 T HN 0.334 nan 8.240 nan 0.000 0.444 143 R N 0.439 120.205 120.500 -1.222 0.000 2.120 143 R HA 0.038 4.378 4.340 0.000 0.000 0.234 143 R C 1.586 177.524 176.300 -0.605 0.000 1.123 143 R CA 0.949 56.214 56.100 -1.393 0.000 0.975 143 R CB -0.174 29.601 30.300 -0.875 0.000 0.866 143 R HN 0.539 nan 8.270 nan 0.000 0.446 144 G N -1.169 107.460 108.800 -0.285 0.000 2.173 144 G HA2 -0.185 3.775 3.960 0.000 0.000 0.174 144 G HA3 -0.185 3.775 3.960 0.000 0.000 0.174 144 G C 0.518 175.367 174.900 -0.086 0.000 1.025 144 G CA 0.080 45.141 45.100 -0.065 0.000 0.706 144 G HN 0.405 nan 8.290 nan 0.000 0.499 145 A N 0.389 123.192 122.820 -0.030 0.000 2.016 145 A HA 0.150 4.470 4.320 0.000 0.000 0.217 145 A C 2.046 179.631 177.584 0.002 0.000 1.162 145 A CA 2.000 54.016 52.037 -0.034 0.000 0.662 145 A CB -0.592 18.381 19.000 -0.045 0.000 0.812 145 A HN 1.191 nan 8.150 nan 0.000 0.450 146 H N -0.263 118.768 119.070 -0.065 0.000 2.421 146 H HA -0.042 4.514 4.556 0.000 0.000 0.298 146 H C 1.866 177.190 175.328 -0.007 0.000 1.087 146 H CA 1.459 57.480 56.048 -0.044 0.000 1.330 146 H CB -0.783 28.941 29.762 -0.063 0.000 1.388 146 H HN 0.536 nan 8.280 nan 0.000 0.526 147 I N 0.552 120.768 120.570 -0.589 0.000 2.584 147 I HA 0.034 4.204 4.170 0.000 0.000 0.255 147 I C 2.420 178.451 176.117 -0.144 0.000 1.145 147 I CA 0.979 62.070 61.300 -0.348 0.000 1.462 147 I CB -0.345 37.402 38.000 -0.420 0.000 1.102 147 I HN 0.226 nan 8.210 nan 0.000 0.433 148 A N 0.887 123.625 122.820 -0.137 0.000 1.930 148 A HA -0.185 4.135 4.320 0.000 0.000 0.217 148 A C 2.092 179.640 177.584 -0.060 0.000 1.175 148 A CA 1.662 53.639 52.037 -0.101 0.000 0.627 148 A CB -0.594 18.360 19.000 -0.076 0.000 0.815 148 A HN 0.595 nan 8.150 nan 0.000 0.443 149 E N -1.836 118.352 120.200 -0.020 0.000 2.274 149 E HA -0.132 4.218 4.350 0.000 0.000 0.194 149 E C 1.663 178.307 176.600 0.074 0.000 0.996 149 E CA 0.788 57.197 56.400 0.015 0.000 0.840 149 E CB -0.173 29.543 29.700 0.026 0.000 0.772 149 E HN 0.749 nan 8.360 nan 0.000 0.491 150 Y N 1.888 122.134 120.300 -0.091 0.000 2.286 150 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 150 Y C 1.849 177.694 175.900 -0.091 0.000 1.124 150 Y CA 1.042 59.094 58.100 -0.080 0.000 1.178 150 Y CB -0.032 38.373 38.460 -0.093 0.000 1.010 150 Y HN -0.033 nan 8.280 nan 0.000 0.536 151 D N -0.209 120.106 120.400 -0.141 0.000 2.269 151 D HA -0.171 4.469 4.640 0.000 0.000 0.208 151 D C 1.655 177.858 176.300 -0.162 0.000 0.963 151 D CA 0.861 54.717 54.000 -0.240 0.000 0.864 151 D CB 0.182 40.836 40.800 -0.244 0.000 0.936 151 D HN 0.403 nan 8.370 nan 0.000 0.505 152 E N 0.741 120.884 120.200 -0.095 0.000 2.110 152 E HA -0.141 4.209 4.350 0.000 0.000 0.193 152 E C 0.704 177.264 176.600 -0.066 0.000 0.988 152 E CA 0.945 57.306 56.400 -0.066 0.000 0.804 152 E CB -0.135 29.546 29.700 -0.033 0.000 0.745 152 E HN 0.327 nan 8.360 nan 0.000 0.458 153 Q N 0.589 120.349 119.800 -0.066 0.000 3.254 153 Q HA 0.071 4.411 4.340 0.000 0.000 0.315 153 Q C 0.292 176.213 176.000 -0.132 0.000 1.405 153 Q CA -0.543 55.223 55.803 -0.063 0.000 0.966 153 Q CB 0.234 28.968 28.738 -0.007 0.000 1.706 153 Q HN 0.208 nan 8.270 nan 0.000 0.525 154 L N 0.901 122.054 121.223 -0.116 0.000 1.941 154 L HA -0.127 4.213 4.340 0.000 0.000 0.231 154 L C 1.551 178.360 176.870 -0.102 0.000 1.087 154 L CA 2.132 56.896 54.840 -0.127 0.000 1.668 154 L CB -0.226 41.772 42.059 -0.101 0.000 1.374 154 L HN 0.720 nan 8.230 nan 0.000 0.780 155 E N -1.788 118.368 120.200 -0.074 0.000 4.851 155 E HA -0.258 4.092 4.350 0.000 0.000 0.236 155 E C -0.393 176.173 176.600 -0.056 0.000 0.875 155 E CA 1.410 57.777 56.400 -0.056 0.000 1.939 155 E CB -0.820 28.851 29.700 -0.048 0.000 1.780 155 E HN 0.697 nan 8.360 nan 0.000 0.453 156 E N 0.316 120.471 120.200 -0.075 0.000 2.304 156 E HA 0.370 4.720 4.350 0.000 0.000 0.277 156 E C -2.782 173.763 176.600 -0.091 0.000 0.898 156 E CA -1.935 54.424 56.400 -0.068 0.000 0.764 156 E CB 2.180 31.844 29.700 -0.060 0.000 1.216 156 E HN -0.049 nan 8.360 nan 0.000 0.419 157 P HA -0.047 nan 4.420 nan 0.000 0.265 157 P C 0.248 177.504 177.300 -0.073 0.000 1.193 157 P CA -0.179 62.880 63.100 -0.069 0.000 0.765 157 P CB 0.593 32.279 31.700 -0.024 0.000 0.823 158 L N 4.603 125.748 121.223 -0.131 0.000 2.005 158 L HA -0.007 4.333 4.340 0.000 0.000 0.207 158 L C 0.369 177.299 176.870 0.101 0.000 1.072 158 L CA 1.761 56.524 54.840 -0.128 0.000 0.744 158 L CB -0.853 41.024 42.059 -0.303 0.000 0.895 158 L HN 0.223 nan 8.230 nan 0.000 0.433 159 Y N -0.159 120.131 120.300 -0.017 0.000 2.304 159 Y HA 0.247 4.797 4.550 0.000 0.000 0.328 159 Y C 1.616 177.519 175.900 0.005 0.000 1.123 159 Y CA -0.500 57.607 58.100 0.012 0.000 1.218 159 Y CB 1.058 39.553 38.460 0.058 0.000 1.207 159 Y HN 0.117 nan 8.280 nan 0.000 0.495 160 S N 2.652 118.440 115.700 0.147 0.000 2.310 160 S HA 0.083 4.553 4.470 0.000 0.000 0.201 160 S C 1.024 175.660 174.600 0.060 0.000 1.032 160 S CA 0.527 58.769 58.200 0.069 0.000 0.993 160 S CB -0.764 62.454 63.200 0.030 0.000 0.970 160 S HN 0.929 nan 8.310 nan 0.000 0.446 161 G N 1.858 110.673 108.800 0.025 0.000 2.254 161 G HA2 0.199 4.159 3.960 0.000 0.000 0.253 161 G HA3 0.199 4.159 3.960 0.000 0.000 0.253 161 G C -0.648 174.293 174.900 0.068 0.000 1.246 161 G CA -0.114 45.001 45.100 0.024 0.000 0.946 161 G HN 0.632 nan 8.290 nan 0.000 0.474 162 D N 1.696 122.141 120.400 0.075 0.000 2.451 162 D HA 0.042 4.683 4.640 0.000 0.000 0.254 162 D C 0.644 177.043 176.300 0.164 0.000 1.204 162 D CA 0.038 54.101 54.000 0.104 0.000 0.896 162 D CB 0.245 41.076 40.800 0.052 0.000 1.136 162 D HN 0.205 nan 8.370 nan 0.000 0.499 163 F N 3.363 123.341 119.950 0.047 0.000 2.557 163 F HA 0.233 4.760 4.527 0.000 0.000 0.278 163 F C -0.805 175.020 175.800 0.041 0.000 1.051 163 F CA 0.274 58.294 58.000 0.034 0.000 1.357 163 F CB 0.325 39.361 39.000 0.059 0.000 1.104 163 F HN 0.434 nan 8.300 nan 0.000 0.654 164 D N -0.926 119.400 120.400 -0.123 0.000 2.983 164 D HA 0.314 4.954 4.640 0.000 0.000 0.269 164 D C 0.142 176.369 176.300 -0.121 0.000 1.121 164 D CA -0.018 53.833 54.000 -0.248 0.000 0.724 164 D CB 0.340 40.821 40.800 -0.531 0.000 1.381 164 D HN 0.156 nan 8.370 nan 0.000 0.442 165 A N 0.783 123.529 122.820 -0.123 0.000 1.826 165 A HA 0.370 4.690 4.320 0.000 0.000 0.214 165 A C 1.975 179.474 177.584 -0.141 0.000 1.212 165 A CA 2.276 54.251 52.037 -0.103 0.000 0.605 165 A CB -1.093 17.855 19.000 -0.087 0.000 0.861 165 A HN 1.094 nan 8.150 nan 0.000 0.447 166 A N -1.010 121.722 122.820 -0.146 0.000 2.238 166 A HA 0.362 4.683 4.320 0.000 0.000 0.208 166 A C -0.133 177.347 177.584 -0.172 0.000 1.177 166 A CA 0.545 52.493 52.037 -0.149 0.000 0.804 166 A CB -0.467 18.465 19.000 -0.114 0.000 0.823 166 A HN 0.567 nan 8.150 nan 0.000 0.482 167 D N -2.099 118.176 120.400 -0.208 0.000 10.873 167 D HA -0.148 4.492 4.640 0.000 0.000 0.355 167 D C -0.731 175.488 176.300 -0.134 0.000 3.125 167 D CA 1.082 54.970 54.000 -0.186 0.000 2.637 167 D CB -0.476 40.206 40.800 -0.197 0.000 1.188 167 D HN 0.274 nan 8.370 nan 0.000 0.939 168 L N 1.527 122.716 121.223 -0.057 0.000 2.401 168 L HA 0.275 4.615 4.340 0.000 0.000 0.263 168 L C -1.739 175.230 176.870 0.165 0.000 1.004 168 L CA -1.568 53.278 54.840 0.010 0.000 0.881 168 L CB 1.982 43.992 42.059 -0.080 0.000 1.219 168 L HN 0.119 nan 8.230 nan 0.000 0.441 169 P HA -0.052 nan 4.420 nan 0.000 0.233 169 P C 0.835 178.272 177.300 0.229 0.000 1.167 169 P CA 0.656 63.844 63.100 0.146 0.000 0.770 169 P CB 0.431 32.140 31.700 0.016 0.000 0.837 170 E N -2.049 118.257 120.200 0.178 0.000 2.268 170 E HA -0.174 4.176 4.350 0.000 0.000 0.195 170 E C 1.732 178.494 176.600 0.271 0.000 0.995 170 E CA 0.751 57.258 56.400 0.178 0.000 0.836 170 E CB -0.778 28.975 29.700 0.089 0.000 0.763 170 E HN 0.498 nan 8.360 nan 0.000 0.491 171 H N -1.414 117.783 119.070 0.211 0.000 2.423 171 H HA -0.106 4.450 4.556 0.000 0.000 0.297 171 H C 1.738 177.321 175.328 0.424 0.000 1.075 171 H CA 0.826 57.027 56.048 0.255 0.000 1.342 171 H CB 0.061 29.952 29.762 0.214 0.000 1.395 171 H HN 0.259 nan 8.280 nan 0.000 0.530 172 F N 1.692 121.911 119.950 0.449 0.000 2.102 172 F HA -0.181 4.346 4.527 0.000 0.000 0.298 172 F C 1.603 177.542 175.800 0.233 0.000 1.105 172 F CA 1.940 60.167 58.000 0.378 0.000 1.239 172 F CB -0.297 38.814 39.000 0.184 0.000 0.991 172 F HN 0.148 nan 8.300 nan 0.000 0.474 173 D N 0.357 120.912 120.400 0.258 0.000 2.123 173 D HA -0.197 4.443 4.640 0.000 0.000 0.196 173 D C 2.098 178.443 176.300 0.075 0.000 0.992 173 D CA 1.942 56.014 54.000 0.121 0.000 0.833 173 D CB -0.352 40.565 40.800 0.194 0.000 0.954 173 D HN 0.497 nan 8.370 nan 0.000 0.455 174 E N -0.295 120.007 120.200 0.169 0.000 2.077 174 E HA -0.150 4.200 4.350 0.000 0.000 0.193 174 E C 1.919 178.616 176.600 0.162 0.000 0.989 174 E CA 0.418 56.922 56.400 0.172 0.000 0.800 174 E CB -0.064 29.772 29.700 0.226 0.000 0.746 174 E HN 0.150 nan 8.360 nan 0.000 0.452 175 L N 1.436 122.779 121.223 0.200 0.000 2.044 175 L HA -0.120 4.220 4.340 0.000 0.000 0.205 175 L C 2.394 179.232 176.870 -0.053 0.000 1.075 175 L CA 1.673 56.585 54.840 0.120 0.000 0.747 175 L CB -0.442 41.717 42.059 0.167 0.000 0.903 175 L HN -0.065 nan 8.230 nan 0.000 0.435 176 R N -0.339 120.040 120.500 -0.201 0.000 2.083 176 R HA -0.268 4.072 4.340 0.000 0.000 0.237 176 R C 2.227 178.490 176.300 -0.062 0.000 1.137 176 R CA 1.895 57.878 56.100 -0.194 0.000 0.951 176 R CB -0.328 29.767 30.300 -0.340 0.000 0.851 176 R HN 0.530 nan 8.270 nan 0.000 0.434 177 E N -0.076 120.110 120.200 -0.023 0.000 2.097 177 E HA -0.176 4.174 4.350 0.000 0.000 0.196 177 E C 1.608 178.220 176.600 0.019 0.000 1.000 177 E CA 2.553 58.965 56.400 0.019 0.000 0.804 177 E CB -0.296 29.432 29.700 0.045 0.000 0.740 177 E HN 0.360 nan 8.360 nan 0.000 0.454 178 T N 0.842 115.412 114.554 0.027 0.000 2.746 178 T HA -0.096 4.255 4.350 0.000 0.000 0.267 178 T C 1.812 176.507 174.700 -0.009 0.000 1.039 178 T CA 1.470 63.592 62.100 0.037 0.000 1.142 178 T CB -0.230 68.688 68.868 0.084 0.000 0.866 178 T HN 0.142 nan 8.240 nan 0.000 0.444 179 L N 0.159 121.344 121.223 -0.064 0.000 2.056 179 L HA -0.008 4.332 4.340 0.000 0.000 0.207 179 L C 2.295 179.122 176.870 -0.072 0.000 1.078 179 L CA 0.764 55.531 54.840 -0.121 0.000 0.749 179 L CB -0.638 41.316 42.059 -0.175 0.000 0.901 179 L HN 0.195 nan 8.230 nan 0.000 0.433 180 L N -0.048 121.152 121.223 -0.038 0.000 2.353 180 L HA -0.119 4.221 4.340 0.000 0.000 0.220 180 L C 0.804 177.668 176.870 -0.011 0.000 1.133 180 L CA 0.980 55.808 54.840 -0.019 0.000 0.798 180 L CB -0.900 41.160 42.059 0.001 0.000 0.922 180 L HN 0.200 nan 8.230 nan 0.000 0.445 181 D N -0.884 119.513 120.400 -0.005 0.000 2.458 181 D HA 0.101 4.741 4.640 0.000 0.000 0.243 181 D C 1.607 177.908 176.300 0.002 0.000 1.146 181 D CA 0.745 54.749 54.000 0.006 0.000 0.877 181 D CB 1.233 42.045 40.800 0.019 0.000 1.176 181 D HN 0.113 nan 8.370 nan 0.000 0.461 182 G N 3.259 112.063 108.800 0.006 0.000 2.475 182 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 182 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 182 G C 0.866 175.773 174.900 0.010 0.000 1.125 182 G CA 1.085 46.188 45.100 0.005 0.000 0.755 182 G HN 0.596 nan 8.290 nan 0.000 0.565 183 D N -0.397 120.014 120.400 0.019 0.000 1.865 183 D HA 0.069 4.709 4.640 0.000 0.000 0.279 183 D C 1.145 177.467 176.300 0.037 0.000 1.015 183 D CA 0.590 54.607 54.000 0.028 0.000 0.925 183 D CB -0.064 40.756 40.800 0.034 0.000 1.252 183 D HN 0.194 nan 8.370 nan 0.000 0.480 184 I N 0.755 121.360 120.570 0.058 0.000 4.520 184 I HA -0.287 3.883 4.170 0.000 0.000 0.126 184 I C -0.917 175.266 176.117 0.111 0.000 1.109 184 I CA 0.288 61.648 61.300 0.099 0.000 2.683 184 I CB 0.263 38.309 38.000 0.076 0.000 1.702 184 I HN 0.262 nan 8.210 nan 0.000 0.330 185 E N 8.350 128.641 120.200 0.151 0.000 2.029 185 E HA 0.279 4.629 4.350 0.000 0.000 0.276 185 E C 0.056 176.776 176.600 0.200 0.000 1.163 185 E CA -0.399 56.077 56.400 0.126 0.000 0.909 185 E CB 0.533 30.281 29.700 0.080 0.000 1.046 185 E HN 0.397 nan 8.360 nan 0.000 0.406 186 L N 0.000 121.304 121.223 0.135 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.134 0.000 0.813 186 L CB 0.000 42.086 42.059 0.044 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502