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 3cce_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 0.000 177.368 177.584 -0.360 0.000 1.274 1 A CA 0.000 51.755 52.037 -0.471 0.000 0.836 1 A CB 0.000 18.411 19.000 -0.982 0.000 0.831 2 T N 0.380 114.648 114.554 -0.477 0.000 2.777 2 T HA 0.405 4.755 4.350 0.000 0.000 0.266 2 T C 1.059 175.731 174.700 -0.046 0.000 1.040 2 T CA 1.862 63.855 62.100 -0.177 0.000 1.141 2 T CB -0.305 68.517 68.868 -0.077 0.000 0.868 2 T HN 1.598 nan 8.240 nan 0.000 0.444 3 G N 0.069 108.885 108.800 0.026 0.000 2.650 3 G HA2 0.457 4.417 3.960 0.000 0.000 0.310 3 G HA3 0.457 4.417 3.960 0.000 0.000 0.310 3 G C -2.333 172.615 174.900 0.081 0.000 1.270 3 G CA -0.750 44.379 45.100 0.048 0.000 0.810 3 G HN -0.137 nan 8.290 nan 0.000 0.493 4 P HA 0.034 nan 4.420 nan 0.000 0.216 4 P C 1.733 179.070 177.300 0.063 0.000 1.153 4 P CA 0.848 63.979 63.100 0.052 0.000 0.848 4 P CB 0.164 31.884 31.700 0.032 0.000 0.787 5 R N -2.353 118.186 120.500 0.065 0.000 2.236 5 R HA -0.015 4.325 4.340 0.000 0.000 0.208 5 R C 0.680 177.011 176.300 0.051 0.000 1.036 5 R CA -0.044 56.084 56.100 0.046 0.000 1.001 5 R CB -0.653 29.667 30.300 0.033 0.000 0.896 5 R HN 0.258 nan 8.270 nan 0.000 0.464 6 Y N 2.638 122.936 120.300 -0.003 0.000 2.811 6 Y HA -0.116 4.434 4.550 0.000 0.000 0.334 6 Y C 0.241 176.139 175.900 -0.004 0.000 1.247 6 Y CA 0.054 58.152 58.100 -0.002 0.000 1.526 6 Y CB 0.350 38.809 38.460 -0.001 0.000 1.284 6 Y HN -0.271 nan 8.280 nan 0.000 0.586 7 K N 5.197 125.210 120.400 -0.646 0.000 2.281 7 K HA 0.455 4.775 4.320 0.000 0.000 0.272 7 K C -1.896 174.482 176.600 -0.370 0.000 1.048 7 K CA -0.491 55.573 56.287 -0.372 0.000 0.898 7 K CB 0.608 32.937 32.500 -0.285 0.000 1.128 7 K HN 0.446 nan 8.250 nan 0.000 0.460 8 V N 7.524 127.406 119.914 -0.053 0.000 2.407 8 V HA 0.346 4.466 4.120 0.000 0.000 0.278 8 V C -1.854 174.241 176.094 0.001 0.000 1.037 8 V CA -1.804 60.537 62.300 0.068 0.000 0.900 8 V CB 0.985 32.895 31.823 0.145 0.000 0.983 8 V HN 0.834 nan 8.190 nan 0.000 0.459 9 P HA 0.120 nan 4.420 nan 0.000 0.270 9 P C 0.095 177.384 177.300 -0.017 0.000 1.227 9 P CA -0.143 62.948 63.100 -0.014 0.000 0.788 9 P CB 0.358 32.068 31.700 0.016 0.000 0.926 10 M N 1.113 120.677 119.600 -0.060 0.000 2.252 10 M HA 0.024 4.504 4.480 0.000 0.000 0.333 10 M C 1.978 178.287 176.300 0.015 0.000 1.111 10 M CA 0.422 55.676 55.300 -0.076 0.000 1.140 10 M CB 0.193 32.642 32.600 -0.253 0.000 1.538 10 M HN 0.396 nan 8.290 nan 0.000 0.448 11 R N 1.775 122.296 120.500 0.034 0.000 2.112 11 R HA -0.169 4.172 4.340 0.000 0.000 0.242 11 R C 1.665 178.024 176.300 0.098 0.000 1.137 11 R CA 1.983 58.120 56.100 0.061 0.000 0.944 11 R CB -0.038 30.293 30.300 0.052 0.000 0.857 11 R HN 0.597 nan 8.270 nan 0.000 0.435 12 R N -0.286 120.312 120.500 0.164 0.000 2.357 12 R HA -0.098 4.243 4.340 0.000 0.000 0.202 12 R C 1.933 178.359 176.300 0.210 0.000 1.047 12 R CA 0.627 56.839 56.100 0.187 0.000 1.034 12 R CB -0.009 30.410 30.300 0.197 0.000 0.875 12 R HN 0.075 nan 8.270 nan 0.000 0.473 13 R N 0.781 121.406 120.500 0.208 0.000 2.146 13 R HA 0.076 4.416 4.340 0.000 0.000 0.206 13 R C 1.788 178.147 176.300 0.099 0.000 1.049 13 R CA 0.951 57.153 56.100 0.170 0.000 1.029 13 R CB 0.080 30.467 30.300 0.145 0.000 0.949 13 R HN 0.008 nan 8.270 nan 0.000 0.471 14 R N 0.602 121.150 120.500 0.080 0.000 2.073 14 R HA -0.069 4.271 4.340 0.000 0.000 0.234 14 R C 1.851 178.184 176.300 0.056 0.000 1.134 14 R CA 1.862 58.000 56.100 0.063 0.000 0.952 14 R CB -0.353 29.981 30.300 0.057 0.000 0.850 14 R HN 0.354 nan 8.270 nan 0.000 0.433 15 E N 0.546 120.780 120.200 0.057 0.000 2.401 15 E HA -0.057 4.293 4.350 0.000 0.000 0.199 15 E C 0.424 177.048 176.600 0.040 0.000 1.023 15 E CA 0.465 56.891 56.400 0.044 0.000 0.859 15 E CB -0.006 29.719 29.700 0.043 0.000 0.780 15 E HN 0.404 nan 8.360 nan 0.000 0.523 16 A N 1.124 123.973 122.820 0.049 0.000 2.687 16 A HA -0.297 4.023 4.320 0.000 0.000 0.299 16 A C 1.046 178.644 177.584 0.024 0.000 1.497 16 A CA 1.306 53.368 52.037 0.040 0.000 0.751 16 A CB -1.686 17.333 19.000 0.032 0.000 1.048 16 A HN 0.390 nan 8.150 nan 0.000 0.464 17 R N -1.269 119.243 120.500 0.020 0.000 2.342 17 R HA 0.133 4.473 4.340 0.000 0.000 0.204 17 R C -0.118 176.155 176.300 -0.045 0.000 0.882 17 R CA 0.992 57.087 56.100 -0.007 0.000 1.041 17 R CB 0.574 30.871 30.300 -0.004 0.000 1.188 17 R HN 0.492 nan 8.270 nan 0.000 0.598 18 T N 0.909 115.423 114.554 -0.065 0.000 2.812 18 T HA 0.126 4.476 4.350 0.000 0.000 0.282 18 T C -1.143 173.463 174.700 -0.158 0.000 0.990 18 T CA -0.642 61.338 62.100 -0.200 0.000 0.960 18 T CB 2.333 70.916 68.868 -0.474 0.000 0.948 18 T HN -0.033 nan 8.240 nan 0.000 0.438 19 D N 2.400 122.727 120.400 -0.122 0.000 2.468 19 D HA 0.103 4.743 4.640 0.000 0.000 0.218 19 D C 0.185 176.467 176.300 -0.029 0.000 1.155 19 D CA -0.259 53.737 54.000 -0.006 0.000 0.924 19 D CB 0.420 41.229 40.800 0.016 0.000 1.029 19 D HN 0.555 nan 8.370 nan 0.000 0.515 20 Y N 1.891 122.212 120.300 0.036 0.000 2.333 20 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 20 Y C 2.434 178.298 175.900 -0.061 0.000 1.144 20 Y CA 1.024 59.111 58.100 -0.022 0.000 1.228 20 Y CB 0.035 38.460 38.460 -0.059 0.000 0.985 20 Y HN 0.616 nan 8.280 nan 0.000 0.542 21 H N -0.704 118.446 119.070 0.134 0.000 2.333 21 H HA -0.174 4.382 4.556 0.000 0.000 0.302 21 H C 2.105 177.461 175.328 0.046 0.000 1.075 21 H CA 1.736 57.831 56.048 0.078 0.000 1.348 21 H CB -0.133 29.662 29.762 0.056 0.000 1.393 21 H HN 0.422 nan 8.280 nan 0.000 0.509 22 Q N 1.132 121.017 119.800 0.142 0.000 2.167 22 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 22 Q C 2.454 178.471 176.000 0.027 0.000 0.970 22 Q CA 0.943 56.787 55.803 0.069 0.000 0.855 22 Q CB 0.176 28.939 28.738 0.042 0.000 0.911 22 Q HN 0.269 nan 8.270 nan 0.000 0.438 23 R N 0.003 120.502 120.500 -0.001 0.000 2.073 23 R HA -0.189 4.151 4.340 0.000 0.000 0.234 23 R C 2.266 178.565 176.300 -0.001 0.000 1.134 23 R CA 1.435 57.514 56.100 -0.036 0.000 0.952 23 R CB -0.410 29.819 30.300 -0.118 0.000 0.850 23 R HN 0.341 nan 8.270 nan 0.000 0.433 24 L N 1.277 122.512 121.223 0.019 0.000 1.989 24 L HA -0.141 4.199 4.340 0.000 0.000 0.211 24 L C 2.266 179.147 176.870 0.018 0.000 1.071 24 L CA 1.886 56.737 54.840 0.018 0.000 0.749 24 L CB -0.591 41.470 42.059 0.003 0.000 0.890 24 L HN 0.116 nan 8.230 nan 0.000 0.431 25 R N -1.212 119.305 120.500 0.029 0.000 2.117 25 R HA -0.200 4.141 4.340 0.000 0.000 0.243 25 R C 2.122 178.434 176.300 0.020 0.000 1.143 25 R CA 1.576 57.693 56.100 0.029 0.000 0.968 25 R CB -0.561 29.763 30.300 0.040 0.000 0.863 25 R HN 0.288 nan 8.270 nan 0.000 0.444 26 L N 0.451 121.683 121.223 0.015 0.000 2.027 26 L HA -0.104 4.236 4.340 0.000 0.000 0.206 26 L C 1.911 178.785 176.870 0.006 0.000 1.074 26 L CA 1.641 56.486 54.840 0.009 0.000 0.745 26 L CB -0.574 41.485 42.059 -0.000 0.000 0.898 26 L HN 0.210 nan 8.230 nan 0.000 0.433 27 L N -1.093 120.133 121.223 0.005 0.000 2.275 27 L HA -0.222 4.119 4.340 0.000 0.000 0.215 27 L C 2.352 179.225 176.870 0.006 0.000 1.119 27 L CA 0.858 55.700 54.840 0.005 0.000 0.790 27 L CB -0.544 41.519 42.059 0.006 0.000 0.919 27 L HN 0.271 nan 8.230 nan 0.000 0.443 28 K N 0.168 120.573 120.400 0.009 0.000 2.211 28 K HA -0.152 4.168 4.320 0.000 0.000 0.204 28 K C 2.333 178.937 176.600 0.007 0.000 1.047 28 K CA 1.559 57.851 56.287 0.008 0.000 0.935 28 K CB -0.132 32.374 32.500 0.010 0.000 0.728 28 K HN 0.408 nan 8.250 nan 0.000 0.452 29 S N -0.386 115.318 115.700 0.007 0.000 2.399 29 S HA -0.097 4.373 4.470 0.000 0.000 0.231 29 S C 1.756 176.359 174.600 0.004 0.000 1.022 29 S CA 1.147 59.350 58.200 0.006 0.000 0.983 29 S CB -0.436 62.769 63.200 0.008 0.000 0.803 29 S HN 0.476 nan 8.310 nan 0.000 0.480 30 G N 0.866 109.669 108.800 0.004 0.000 2.176 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 30 G C 0.047 174.948 174.900 0.002 0.000 0.979 30 G CA 0.438 45.540 45.100 0.003 0.000 0.641 30 G HN 0.654 nan 8.290 nan 0.000 0.530 31 K N 0.620 121.022 120.400 0.003 0.000 2.132 31 K HA 0.564 4.884 4.320 0.000 0.000 0.241 31 K C -2.530 174.070 176.600 0.001 0.000 1.000 31 K CA -1.913 54.376 56.287 0.003 0.000 0.911 31 K CB 0.905 33.408 32.500 0.005 0.000 1.093 31 K HN 0.008 nan 8.250 nan 0.000 0.460 32 P HA 0.193 nan 4.420 nan 0.000 0.277 32 P C -1.042 176.256 177.300 -0.004 0.000 1.240 32 P CA -0.394 62.704 63.100 -0.003 0.000 0.798 32 P CB 0.662 32.359 31.700 -0.005 0.000 0.979 33 R N 1.304 121.799 120.500 -0.007 0.000 2.349 33 R HA 0.404 4.744 4.340 0.000 0.000 0.299 33 R C -0.408 175.884 176.300 -0.012 0.000 1.027 33 R CA -0.852 55.243 56.100 -0.009 0.000 0.958 33 R CB 0.413 30.704 30.300 -0.015 0.000 1.047 33 R HN 0.359 nan 8.270 nan 0.000 0.468 34 L N 4.513 125.730 121.223 -0.010 0.000 2.352 34 L HA 0.197 4.537 4.340 0.000 0.000 0.272 34 L C -0.823 176.033 176.870 -0.022 0.000 1.109 34 L CA -0.296 54.534 54.840 -0.016 0.000 0.952 34 L CB 1.076 43.129 42.059 -0.011 0.000 1.314 34 L HN 0.343 nan 8.230 nan 0.000 0.427 35 V N 5.218 125.115 119.914 -0.028 0.000 2.390 35 V HA 0.235 4.355 4.120 0.000 0.000 0.260 35 V C 1.065 177.134 176.094 -0.042 0.000 1.043 35 V CA 0.130 62.409 62.300 -0.034 0.000 1.047 35 V CB -0.068 31.737 31.823 -0.031 0.000 1.066 35 V HN 0.849 nan 8.190 nan 0.000 0.481 36 A N 7.488 130.277 122.820 -0.051 0.000 2.650 36 A HA 0.571 4.891 4.320 0.000 0.000 0.320 36 A C 0.312 177.856 177.584 -0.067 0.000 1.466 36 A CA -0.517 51.482 52.037 -0.064 0.000 1.099 36 A CB -0.128 18.823 19.000 -0.081 0.000 1.136 36 A HN 0.648 nan 8.150 nan 0.000 0.532 37 R N 1.775 122.241 120.500 -0.057 0.000 2.664 37 R HA 0.569 4.909 4.340 0.000 0.000 0.286 37 R C -0.637 175.631 176.300 -0.053 0.000 0.967 37 R CA -0.392 55.680 56.100 -0.048 0.000 0.933 37 R CB 1.948 32.230 30.300 -0.029 0.000 1.146 37 R HN 0.855 nan 8.270 nan 0.000 0.468 38 K N -0.989 119.385 120.400 -0.042 0.000 2.464 38 K HA 0.520 4.840 4.320 0.000 0.000 0.253 38 K C -0.649 175.945 176.600 -0.010 0.000 0.933 38 K CA -0.755 55.510 56.287 -0.038 0.000 0.801 38 K CB 2.248 34.722 32.500 -0.044 0.000 1.271 38 K HN 0.383 nan 8.250 nan 0.000 0.430 39 S N 0.483 116.188 115.700 0.009 0.000 2.739 39 S HA 0.259 4.729 4.470 0.000 0.000 0.306 39 S C 0.447 175.060 174.600 0.021 0.000 1.115 39 S CA -0.774 57.449 58.200 0.039 0.000 0.985 39 S CB 0.999 64.263 63.200 0.106 0.000 1.133 39 S HN 0.710 nan 8.310 nan 0.000 0.541 40 N N 1.248 119.962 118.700 0.024 0.000 2.069 40 N HA -0.044 4.696 4.740 0.000 0.000 0.191 40 N C 1.191 176.687 175.510 -0.024 0.000 1.031 40 N CA 1.472 54.524 53.050 0.005 0.000 0.852 40 N CB -0.167 38.327 38.487 0.012 0.000 1.018 40 N HN 0.550 nan 8.380 nan 0.000 0.423 41 K N -1.163 119.213 120.400 -0.040 0.000 2.335 41 K HA 0.109 4.429 4.320 0.000 0.000 0.195 41 K C 0.408 176.798 176.600 -0.351 0.000 1.058 41 K CA 0.336 56.513 56.287 -0.183 0.000 0.988 41 K CB 0.509 32.884 32.500 -0.208 0.000 0.880 41 K HN 0.248 nan 8.250 nan 0.000 0.513 42 H N -0.674 118.391 119.070 -0.008 0.000 2.858 42 H HA 0.460 5.017 4.556 0.000 0.000 0.318 42 H C -0.884 174.347 175.328 -0.162 0.000 1.419 42 H CA -0.771 55.223 56.048 -0.089 0.000 1.373 42 H CB 2.062 31.774 29.762 -0.084 0.000 1.915 42 H HN -0.326 nan 8.280 nan 0.000 0.704 43 V N 1.552 121.384 119.914 -0.137 0.000 2.577 43 V HA 0.211 4.331 4.120 0.000 0.000 0.294 43 V C -0.137 175.791 176.094 -0.276 0.000 1.052 43 V CA -0.680 61.522 62.300 -0.164 0.000 0.891 43 V CB 2.203 33.969 31.823 -0.094 0.000 1.017 43 V HN 0.606 nan 8.190 nan 0.000 0.436 44 R N 3.481 123.847 120.500 -0.223 0.000 2.643 44 R HA 0.913 5.253 4.340 0.000 0.000 0.272 44 R C -0.539 175.713 176.300 -0.081 0.000 0.995 44 R CA -0.124 55.885 56.100 -0.153 0.000 1.032 44 R CB 1.908 32.187 30.300 -0.035 0.000 1.126 44 R HN 0.844 nan 8.270 nan 0.000 0.505 45 A N 3.190 125.977 122.820 -0.056 0.000 2.442 45 A HA 0.354 4.674 4.320 0.000 0.000 0.284 45 A C -1.499 176.065 177.584 -0.034 0.000 1.058 45 A CA -0.717 51.290 52.037 -0.051 0.000 0.738 45 A CB 1.679 20.637 19.000 -0.070 0.000 1.242 45 A HN 0.744 nan 8.150 nan 0.000 0.421 46 Q N 1.152 120.935 119.800 -0.028 0.000 2.399 46 Q HA 0.648 4.988 4.340 0.000 0.000 0.276 46 Q C -1.173 174.813 176.000 -0.023 0.000 1.098 46 Q CA -0.903 54.887 55.803 -0.021 0.000 0.827 46 Q CB 2.549 31.279 28.738 -0.014 0.000 1.386 46 Q HN 0.536 nan 8.270 nan 0.000 0.443 47 L N 2.500 123.711 121.223 -0.020 0.000 2.324 47 L HA 0.461 4.801 4.340 0.000 0.000 0.274 47 L C -1.169 175.693 176.870 -0.014 0.000 1.012 47 L CA -0.378 54.451 54.840 -0.018 0.000 0.859 47 L CB 1.258 43.306 42.059 -0.019 0.000 1.224 47 L HN 0.451 nan 8.230 nan 0.000 0.429 48 V N 2.458 122.364 119.914 -0.014 0.000 2.435 48 V HA 0.508 4.628 4.120 0.000 0.000 0.290 48 V C 0.489 176.578 176.094 -0.010 0.000 1.030 48 V CA -0.443 61.849 62.300 -0.012 0.000 0.881 48 V CB 1.966 33.780 31.823 -0.015 0.000 0.983 48 V HN 0.713 nan 8.190 nan 0.000 0.445 49 T N 4.150 118.700 114.554 -0.007 0.000 2.945 49 T HA 0.628 4.978 4.350 0.000 0.000 0.286 49 T C -0.624 174.074 174.700 -0.003 0.000 1.025 49 T CA -0.442 61.655 62.100 -0.005 0.000 1.039 49 T CB 1.260 70.125 68.868 -0.004 0.000 1.068 49 T HN 0.393 nan 8.240 nan 0.000 0.497 50 L N 2.556 123.778 121.223 -0.001 0.000 2.371 50 L HA 0.686 5.026 4.340 0.000 0.000 0.272 50 L C 0.556 177.428 176.870 0.002 0.000 1.124 50 L CA 0.564 55.404 54.840 0.001 0.000 0.816 50 L CB 0.755 42.816 42.059 0.003 0.000 1.129 50 L HN 0.785 nan 8.230 nan 0.000 0.448 51 G N 3.288 112.090 108.800 0.004 0.000 2.642 51 G HA2 0.541 4.501 3.960 0.000 0.000 0.293 51 G HA3 0.541 4.501 3.960 0.000 0.000 0.293 51 G C -2.338 172.566 174.900 0.006 0.000 1.341 51 G CA -0.784 44.319 45.100 0.004 0.000 0.916 51 G HN 0.490 nan 8.290 nan 0.000 0.474 52 P HA -0.066 nan 4.420 nan 0.000 0.216 52 P C 1.122 178.426 177.300 0.007 0.000 1.150 52 P CA 1.052 64.155 63.100 0.005 0.000 0.837 52 P CB 0.343 32.045 31.700 0.003 0.000 0.786 53 N N -1.400 117.304 118.700 0.007 0.000 2.205 53 N HA 0.230 4.970 4.740 0.000 0.000 0.201 53 N C 0.806 176.323 175.510 0.011 0.000 1.128 53 N CA 0.613 53.668 53.050 0.008 0.000 0.867 53 N CB 1.298 39.788 38.487 0.006 0.000 0.996 53 N HN 0.152 nan 8.380 nan 0.000 0.503 54 G N 0.436 109.243 108.800 0.011 0.000 2.356 54 G HA2 -0.059 3.901 3.960 0.000 0.000 0.300 54 G HA3 -0.059 3.901 3.960 0.000 0.000 0.300 54 G C -1.912 172.993 174.900 0.008 0.000 1.331 54 G CA -0.808 44.300 45.100 0.013 0.000 0.905 54 G HN -0.106 nan 8.290 nan 0.000 0.587 55 D N 0.184 120.587 120.400 0.005 0.000 2.361 55 D HA 0.444 5.084 4.640 0.000 0.000 0.239 55 D C -0.556 175.742 176.300 -0.002 0.000 1.200 55 D CA 0.473 54.473 54.000 -0.001 0.000 0.915 55 D CB 0.845 41.641 40.800 -0.007 0.000 1.170 55 D HN 0.256 nan 8.370 nan 0.000 0.444 56 D N 0.070 120.468 120.400 -0.003 0.000 2.549 56 D HA 0.185 4.826 4.640 0.000 0.000 0.251 56 D C -0.697 175.600 176.300 -0.006 0.000 1.153 56 D CA -0.365 53.633 54.000 -0.004 0.000 0.861 56 D CB 1.383 42.182 40.800 -0.003 0.000 1.207 56 D HN -0.015 nan 8.370 nan 0.000 0.543 57 T N 2.986 117.536 114.554 -0.006 0.000 2.737 57 T HA 0.122 4.472 4.350 0.000 0.000 0.296 57 T C 1.558 176.254 174.700 -0.007 0.000 0.922 57 T CA -0.301 61.794 62.100 -0.007 0.000 1.079 57 T CB 0.847 69.711 68.868 -0.007 0.000 0.892 57 T HN 0.117 nan 8.240 nan 0.000 0.514 58 L N 2.733 123.952 121.223 -0.008 0.000 2.249 58 L HA 0.434 4.775 4.340 0.000 0.000 0.207 58 L C 1.205 178.070 176.870 -0.008 0.000 1.090 58 L CA 0.783 55.619 54.840 -0.007 0.000 0.802 58 L CB -0.262 41.792 42.059 -0.008 0.000 0.947 58 L HN 0.769 nan 8.230 nan 0.000 0.453 59 A N -1.792 121.022 122.820 -0.010 0.000 2.566 59 A HA 0.724 5.044 4.320 0.000 0.000 0.297 59 A C -0.527 177.049 177.584 -0.014 0.000 1.059 59 A CA 0.038 52.068 52.037 -0.012 0.000 0.691 59 A CB 1.221 20.211 19.000 -0.017 0.000 1.282 59 A HN 0.025 nan 8.150 nan 0.000 0.401 60 S N -0.079 115.615 115.700 -0.010 0.000 2.776 60 S HA 1.007 5.477 4.470 0.000 0.000 0.292 60 S C -0.562 174.034 174.600 -0.006 0.000 1.187 60 S CA -0.267 57.928 58.200 -0.008 0.000 0.834 60 S CB 1.562 64.764 63.200 0.003 0.000 1.199 60 S HN 2.619 nan 8.310 nan 0.000 0.514 61 A N 0.772 123.593 122.820 0.002 0.000 2.547 61 A HA 0.616 4.936 4.320 0.000 0.000 0.300 61 A C -1.420 176.183 177.584 0.031 0.000 1.061 61 A CA -0.526 51.515 52.037 0.006 0.000 0.808 61 A CB 0.623 19.595 19.000 -0.046 0.000 1.304 61 A HN 0.937 nan 8.150 nan 0.000 0.393 62 H N 1.887 120.931 119.070 -0.044 0.000 2.529 62 H HA 0.478 5.034 4.556 0.000 0.000 0.348 62 H C 1.412 176.718 175.328 -0.037 0.000 1.152 62 H CA 0.336 56.353 56.048 -0.052 0.000 1.202 62 H CB 2.297 32.007 29.762 -0.087 0.000 1.562 62 H HN 0.817 nan 8.280 nan 0.000 0.515 63 S N 1.964 117.549 115.700 -0.193 0.000 2.419 63 S HA -0.222 4.248 4.470 0.000 0.000 0.233 63 S C 2.114 176.826 174.600 0.187 0.000 1.016 63 S CA 1.319 59.516 58.200 -0.004 0.000 0.974 63 S CB -0.420 62.799 63.200 0.031 0.000 0.786 63 S HN 0.657 nan 8.310 nan 0.000 0.492 64 S N 3.594 119.500 115.700 0.343 0.000 2.353 64 S HA -0.239 4.231 4.470 0.000 0.000 0.222 64 S C 1.408 176.101 174.600 0.154 0.000 1.035 64 S CA 1.384 59.719 58.200 0.224 0.000 1.025 64 S CB -1.344 61.831 63.200 -0.041 0.000 0.902 64 S HN 0.837 nan 8.310 nan 0.000 0.440 65 D N 0.724 121.203 120.400 0.130 0.000 2.358 65 D HA 0.087 4.727 4.640 0.000 0.000 0.241 65 D C 1.451 177.865 176.300 0.191 0.000 1.094 65 D CA 0.015 54.089 54.000 0.124 0.000 0.907 65 D CB -0.184 40.679 40.800 0.106 0.000 0.893 65 D HN 0.360 nan 8.370 nan 0.000 0.528 66 L N 0.521 121.828 121.223 0.140 0.000 2.179 66 L HA 0.173 4.513 4.340 0.000 0.000 0.208 66 L C 2.300 179.326 176.870 0.259 0.000 1.096 66 L CA 1.232 56.130 54.840 0.098 0.000 0.779 66 L CB -0.780 41.156 42.059 -0.206 0.000 0.922 66 L HN 0.159 nan 8.230 nan 0.000 0.443 67 A N -0.754 122.223 122.820 0.262 0.000 1.948 67 A HA -0.308 4.013 4.320 0.000 0.000 0.220 67 A C 2.256 179.957 177.584 0.195 0.000 1.177 67 A CA 1.844 54.056 52.037 0.291 0.000 0.636 67 A CB -0.791 18.334 19.000 0.208 0.000 0.815 67 A HN 0.592 nan 8.150 nan 0.000 0.449 68 E N -1.594 118.657 120.200 0.085 0.000 2.339 68 E HA -0.240 4.110 4.350 0.000 0.000 0.201 68 E C 0.810 177.220 176.600 -0.316 0.000 1.015 68 E CA 1.413 57.723 56.400 -0.149 0.000 0.841 68 E CB -0.165 29.363 29.700 -0.288 0.000 0.754 68 E HN 0.837 nan 8.360 nan 0.000 0.508 69 Y N -1.456 118.906 120.300 0.103 0.000 2.467 69 Y HA 0.333 4.883 4.550 0.000 0.000 0.250 69 Y C 1.069 177.066 175.900 0.160 0.000 1.155 69 Y CA 0.283 58.446 58.100 0.105 0.000 1.249 69 Y CB 1.720 40.226 38.460 0.076 0.000 1.146 69 Y HN 0.100 nan 8.280 nan 0.000 0.524 70 G N -0.757 108.233 108.800 0.318 0.000 2.338 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.115 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.115 70 G C -0.724 174.507 174.900 0.552 0.000 1.053 70 G CA -0.833 44.470 45.100 0.338 0.000 0.733 70 G HN 0.247 nan 8.290 nan 0.000 0.482 71 W N 0.593 122.010 121.300 0.195 0.000 2.520 71 W HA 0.658 5.318 4.660 0.000 0.000 0.323 71 W C 0.288 176.798 176.519 -0.014 0.000 1.062 71 W CA -0.592 56.796 57.345 0.072 0.000 1.215 71 W CB 1.748 31.208 29.460 -0.001 0.000 1.340 71 W HN 0.260 nan 8.180 nan 0.000 0.516 72 E N 2.954 122.775 120.200 -0.631 0.000 2.676 72 E HA 0.210 4.560 4.350 0.000 0.000 0.225 72 E C 0.159 176.041 176.600 -1.197 0.000 0.944 72 E CA 0.070 56.156 56.400 -0.524 0.000 1.156 72 E CB 0.801 30.483 29.700 -0.030 0.000 1.117 72 E HN 0.361 nan 8.360 nan 0.000 0.523 73 A N 1.571 123.269 122.820 -1.870 0.000 2.239 73 A HA 0.594 4.914 4.320 0.000 0.000 0.303 73 A C -2.360 174.817 177.584 -0.679 0.000 1.114 73 A CA -1.145 49.902 52.037 -1.650 0.000 0.871 73 A CB 0.029 18.068 19.000 -1.602 0.000 1.201 73 A HN -0.007 nan 8.150 nan 0.000 0.506 74 P HA 0.193 nan 4.420 nan 0.000 0.274 74 P C 0.536 177.868 177.300 0.053 0.000 1.264 74 P CA 0.689 63.663 63.100 -0.210 0.000 0.795 74 P CB 0.364 31.924 31.700 -0.234 0.000 1.064 75 T N -5.552 108.982 114.554 -0.034 0.000 3.111 75 T HA 0.319 4.669 4.350 0.000 0.000 0.284 75 T C 0.936 175.598 174.700 -0.064 0.000 0.983 75 T CA -0.043 62.053 62.100 -0.008 0.000 0.900 75 T CB -0.480 68.364 68.868 -0.041 0.000 1.132 75 T HN 0.430 nan 8.240 nan 0.000 0.531 76 G N 2.104 110.869 108.800 -0.059 0.000 4.222 76 G HA2 0.466 4.426 3.960 0.000 0.000 0.301 76 G HA3 0.466 4.426 3.960 0.000 0.000 0.301 76 G C -0.315 174.599 174.900 0.023 0.000 1.171 76 G CA -0.810 44.267 45.100 -0.037 0.000 0.937 76 G HN 0.646 nan 8.290 nan 0.000 0.557 77 N N -1.710 117.028 118.700 0.063 0.000 2.577 77 N HA 0.459 5.199 4.740 0.000 0.000 0.285 77 N C 1.336 176.917 175.510 0.119 0.000 1.309 77 N CA -1.043 52.073 53.050 0.110 0.000 0.798 77 N CB 0.920 39.495 38.487 0.146 0.000 1.463 77 N HN -0.244 nan 8.380 nan 0.000 0.518 78 M N -0.805 118.886 119.600 0.152 0.000 2.065 78 M HA -0.033 4.447 4.480 0.000 0.000 0.259 78 M C -0.878 175.491 176.300 0.115 0.000 1.069 78 M CA 1.918 57.289 55.300 0.119 0.000 1.110 78 M CB -2.273 30.389 32.600 0.103 0.000 1.328 78 M HN 0.507 nan 8.290 nan 0.000 0.405 79 P HA -0.099 nan 4.420 nan 0.000 0.216 79 P C 1.902 179.360 177.300 0.263 0.000 1.150 79 P CA 1.509 64.702 63.100 0.154 0.000 0.837 79 P CB -0.076 31.785 31.700 0.269 0.000 0.786 80 S N -0.690 115.102 115.700 0.154 0.000 2.343 80 S HA -0.197 4.273 4.470 0.000 0.000 0.219 80 S C 2.023 176.605 174.600 -0.029 0.000 1.033 80 S CA 1.571 59.741 58.200 -0.050 0.000 1.014 80 S CB -1.185 62.032 63.200 0.029 0.000 0.915 80 S HN 0.065 nan 8.310 nan 0.000 0.435 81 A N 0.283 123.128 122.820 0.042 0.000 1.892 81 A HA -0.148 4.172 4.320 0.000 0.000 0.218 81 A C 2.071 179.697 177.584 0.071 0.000 1.188 81 A CA 2.046 54.102 52.037 0.032 0.000 0.631 81 A CB -1.389 17.637 19.000 0.044 0.000 0.822 81 A HN 0.826 nan 8.150 nan 0.000 0.447 82 Y N 0.401 120.744 120.300 0.071 0.000 2.114 82 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 82 Y C 1.986 177.936 175.900 0.085 0.000 1.143 82 Y CA 2.029 60.213 58.100 0.140 0.000 1.135 82 Y CB -0.341 38.302 38.460 0.306 0.000 0.980 82 Y HN 0.208 nan 8.280 nan 0.000 0.499 83 L N -0.499 120.873 121.223 0.247 0.000 2.127 83 L HA -0.248 4.092 4.340 0.000 0.000 0.211 83 L C 2.327 179.086 176.870 -0.185 0.000 1.089 83 L CA 1.815 56.645 54.840 -0.016 0.000 0.757 83 L CB -0.876 41.080 42.059 -0.172 0.000 0.899 83 L HN 0.261 nan 8.230 nan 0.000 0.434 84 T N -0.528 113.928 114.554 -0.164 0.000 2.821 84 T HA -0.103 4.247 4.350 0.000 0.000 0.267 84 T C 1.850 176.452 174.700 -0.164 0.000 1.046 84 T CA 1.251 63.254 62.100 -0.161 0.000 1.139 84 T CB -0.423 68.365 68.868 -0.134 0.000 0.871 84 T HN 0.570 nan 8.240 nan 0.000 0.454 85 G N 1.454 110.140 108.800 -0.191 0.000 2.404 85 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 85 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 85 G C 1.502 176.257 174.900 -0.242 0.000 1.174 85 G CA 0.622 45.599 45.100 -0.205 0.000 0.780 85 G HN 0.430 nan 8.290 nan 0.000 0.537 86 L N 0.016 121.036 121.223 -0.340 0.000 2.131 86 L HA 0.086 4.426 4.340 0.000 0.000 0.210 86 L C 2.451 179.199 176.870 -0.204 0.000 1.092 86 L CA 1.315 55.982 54.840 -0.288 0.000 0.759 86 L CB -0.446 41.430 42.059 -0.305 0.000 0.903 86 L HN 0.184 nan 8.230 nan 0.000 0.435 87 L N 0.009 121.105 121.223 -0.211 0.000 1.973 87 L HA -0.052 4.289 4.340 0.000 0.000 0.208 87 L C 2.576 179.360 176.870 -0.143 0.000 1.073 87 L CA 2.223 56.940 54.840 -0.206 0.000 0.746 87 L CB -1.317 40.609 42.059 -0.222 0.000 0.891 87 L HN 0.265 nan 8.230 nan 0.000 0.433 88 A N -0.637 122.112 122.820 -0.118 0.000 1.940 88 A HA -0.125 4.195 4.320 0.000 0.000 0.219 88 A C 2.312 179.848 177.584 -0.080 0.000 1.176 88 A CA 1.695 53.683 52.037 -0.081 0.000 0.631 88 A CB -1.627 17.331 19.000 -0.071 0.000 0.814 88 A HN 0.581 nan 8.150 nan 0.000 0.446 89 G N -0.147 108.592 108.800 -0.101 0.000 2.440 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 89 G C 1.549 176.404 174.900 -0.075 0.000 1.154 89 G CA 1.094 46.141 45.100 -0.090 0.000 0.767 89 G HN 0.453 nan 8.290 nan 0.000 0.552 90 L N -0.411 120.760 121.223 -0.087 0.000 2.056 90 L HA -0.003 4.337 4.340 0.000 0.000 0.207 90 L C 3.163 180.002 176.870 -0.051 0.000 1.078 90 L CA 0.897 55.695 54.840 -0.071 0.000 0.749 90 L CB -0.336 41.670 42.059 -0.089 0.000 0.901 90 L HN 0.134 nan 8.230 nan 0.000 0.433 91 R N -0.034 120.435 120.500 -0.052 0.000 2.096 91 R HA -0.130 4.210 4.340 0.000 0.000 0.235 91 R C 2.444 178.730 176.300 -0.025 0.000 1.127 91 R CA 1.247 57.329 56.100 -0.030 0.000 0.968 91 R CB -0.471 29.814 30.300 -0.025 0.000 0.861 91 R HN 0.357 nan 8.270 nan 0.000 0.440 92 A N 1.040 123.841 122.820 -0.032 0.000 1.877 92 A HA -0.191 4.129 4.320 0.000 0.000 0.216 92 A C 2.048 179.619 177.584 -0.022 0.000 1.186 92 A CA 1.109 53.130 52.037 -0.026 0.000 0.620 92 A CB -0.340 18.642 19.000 -0.031 0.000 0.822 92 A HN 0.206 nan 8.150 nan 0.000 0.443 93 Q N -0.507 119.278 119.800 -0.026 0.000 2.181 93 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 93 Q C 1.894 177.886 176.000 -0.014 0.000 0.980 93 Q CA 1.410 57.201 55.803 -0.020 0.000 0.862 93 Q CB -0.294 28.429 28.738 -0.024 0.000 0.905 93 Q HN 0.641 nan 8.270 nan 0.000 0.429 94 E N 0.171 120.363 120.200 -0.014 0.000 2.106 94 E HA -0.075 4.275 4.350 0.000 0.000 0.192 94 E C 1.721 178.318 176.600 -0.006 0.000 0.984 94 E CA 0.993 57.388 56.400 -0.007 0.000 0.806 94 E CB -0.071 29.626 29.700 -0.005 0.000 0.750 94 E HN 0.301 nan 8.360 nan 0.000 0.458 95 A N -0.410 122.405 122.820 -0.007 0.000 2.168 95 A HA 0.154 4.474 4.320 0.000 0.000 0.215 95 A C 1.735 179.316 177.584 -0.005 0.000 1.152 95 A CA 1.537 53.571 52.037 -0.005 0.000 0.716 95 A CB -0.097 18.899 19.000 -0.006 0.000 0.794 95 A HN 0.333 nan 8.150 nan 0.000 0.465 96 G N -2.312 106.484 108.800 -0.007 0.000 2.211 96 G HA2 -0.170 3.790 3.960 0.000 0.000 0.201 96 G HA3 -0.170 3.790 3.960 0.000 0.000 0.201 96 G C 0.174 175.070 174.900 -0.007 0.000 0.997 96 G CA -0.088 45.008 45.100 -0.006 0.000 0.652 96 G HN 0.707 nan 8.290 nan 0.000 0.500 97 V N 1.533 121.442 119.914 -0.009 0.000 2.493 97 V HA 0.251 4.371 4.120 0.000 0.000 0.292 97 V C 1.243 177.331 176.094 -0.010 0.000 1.016 97 V CA 1.331 63.626 62.300 -0.009 0.000 1.097 97 V CB 1.199 33.015 31.823 -0.012 0.000 0.947 97 V HN 0.499 nan 8.190 nan 0.000 0.479 98 E N 2.996 123.192 120.200 -0.007 0.000 2.453 98 E HA 0.143 4.494 4.350 0.000 0.000 0.211 98 E C 0.279 176.877 176.600 -0.003 0.000 0.897 98 E CA 0.116 56.512 56.400 -0.006 0.000 1.063 98 E CB 0.891 30.589 29.700 -0.004 0.000 1.080 98 E HN 0.940 nan 8.360 nan 0.000 0.512 99 E N 0.089 120.289 120.200 -0.001 0.000 2.413 99 E HA 0.780 5.131 4.350 0.000 0.000 0.277 99 E C -1.153 175.449 176.600 0.004 0.000 0.958 99 E CA -1.153 55.250 56.400 0.004 0.000 0.779 99 E CB 2.423 32.127 29.700 0.008 0.000 1.278 99 E HN 0.003 nan 8.360 nan 0.000 0.456 100 A N 0.477 123.303 122.820 0.010 0.000 2.564 100 A HA 0.636 4.956 4.320 0.000 0.000 0.291 100 A C -1.379 176.217 177.584 0.020 0.000 1.102 100 A CA -0.418 51.625 52.037 0.009 0.000 0.660 100 A CB 1.427 20.427 19.000 0.001 0.000 1.283 100 A HN 0.870 nan 8.150 nan 0.000 0.430 101 V N -1.271 118.654 119.914 0.018 0.000 2.540 101 V HA 0.739 4.859 4.120 0.000 0.000 0.302 101 V C -0.303 175.807 176.094 0.028 0.000 1.035 101 V CA -0.787 61.530 62.300 0.028 0.000 0.873 101 V CB 1.256 33.092 31.823 0.021 0.000 0.992 101 V HN 1.206 nan 8.190 nan 0.000 0.428 102 L N 3.727 124.978 121.223 0.048 0.000 2.565 102 L HA 0.401 4.741 4.340 0.000 0.000 0.275 102 L C 0.020 176.906 176.870 0.026 0.000 1.137 102 L CA 0.865 55.733 54.840 0.046 0.000 0.915 102 L CB -0.080 42.037 42.059 0.098 0.000 1.232 102 L HN 0.914 nan 8.230 nan 0.000 0.473 103 D N 5.329 125.729 120.400 -0.001 0.000 2.373 103 D HA 0.155 4.795 4.640 0.000 0.000 0.227 103 D C 0.697 176.975 176.300 -0.037 0.000 1.091 103 D CA -0.303 53.687 54.000 -0.017 0.000 0.840 103 D CB 0.883 41.668 40.800 -0.026 0.000 1.060 103 D HN 0.634 nan 8.370 nan 0.000 0.502 104 I N 1.178 121.720 120.570 -0.047 0.000 3.941 104 I HA 0.407 4.577 4.170 0.000 0.000 0.335 104 I C 1.090 177.165 176.117 -0.071 0.000 1.402 104 I CA -0.252 60.999 61.300 -0.080 0.000 1.112 104 I CB 0.102 38.022 38.000 -0.134 0.000 1.043 104 I HN 0.458 nan 8.210 nan 0.000 0.395 105 G N 3.013 111.779 108.800 -0.056 0.000 2.622 105 G HA2 -0.350 3.611 3.960 0.000 0.000 0.307 105 G HA3 -0.350 3.611 3.960 0.000 0.000 0.307 105 G C 0.371 175.244 174.900 -0.046 0.000 1.226 105 G CA 0.661 45.728 45.100 -0.055 0.000 0.997 105 G HN 0.384 nan 8.290 nan 0.000 0.551 106 L N 1.528 122.726 121.223 -0.041 0.000 2.629 106 L HA 0.236 4.576 4.340 0.000 0.000 0.230 106 L C 1.077 177.926 176.870 -0.036 0.000 1.151 106 L CA -0.143 54.679 54.840 -0.030 0.000 0.924 106 L CB -0.491 41.556 42.059 -0.020 0.000 1.137 106 L HN 0.335 nan 8.230 nan 0.000 0.457 107 N N -0.854 117.813 118.700 -0.055 0.000 2.503 107 N HA 0.144 4.885 4.740 0.000 0.000 0.267 107 N C -0.140 175.323 175.510 -0.077 0.000 1.214 107 N CA -0.053 52.954 53.050 -0.072 0.000 0.959 107 N CB 0.869 39.293 38.487 -0.105 0.000 1.142 107 N HN -0.061 nan 8.380 nan 0.000 0.455 108 S N 1.313 116.968 115.700 -0.074 0.000 2.562 108 S HA 0.239 4.709 4.470 0.000 0.000 0.275 108 S C -2.064 172.483 174.600 -0.089 0.000 1.281 108 S CA -0.945 57.223 58.200 -0.053 0.000 1.045 108 S CB 1.134 64.320 63.200 -0.023 0.000 0.962 108 S HN 0.429 nan 8.310 nan 0.000 0.503 109 P HA 0.139 nan 4.420 nan 0.000 0.254 109 P C -0.497 176.975 177.300 0.287 0.000 1.631 109 P CA -0.031 63.142 63.100 0.122 0.000 0.861 109 P CB -0.572 31.264 31.700 0.227 0.000 1.663 110 T N 2.516 117.152 114.554 0.137 0.000 2.888 110 T HA 0.141 4.491 4.350 0.000 0.000 0.301 110 T C -2.231 172.652 174.700 0.305 0.000 1.001 110 T CA -0.908 61.289 62.100 0.161 0.000 1.147 110 T CB -0.135 68.770 68.868 0.061 0.000 0.931 110 T HN 0.016 nan 8.240 nan 0.000 0.541 111 P HA 0.164 nan 4.420 nan 0.000 0.264 111 P C 1.038 178.436 177.300 0.164 0.000 1.193 111 P CA 0.791 63.993 63.100 0.170 0.000 0.763 111 P CB 0.274 32.010 31.700 0.060 0.000 0.810 112 G N 1.808 110.727 108.800 0.199 0.000 2.189 112 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 112 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 112 G C 0.617 175.595 174.900 0.130 0.000 0.975 112 G CA 0.277 45.458 45.100 0.134 0.000 0.644 112 G HN 0.570 nan 8.290 nan 0.000 0.537 113 S N -0.421 115.384 115.700 0.176 0.000 2.592 113 S HA 0.255 4.725 4.470 0.000 0.000 0.256 113 S C 1.651 176.259 174.600 0.015 0.000 1.369 113 S CA 0.557 58.776 58.200 0.032 0.000 0.984 113 S CB 0.784 63.933 63.200 -0.086 0.000 0.919 113 S HN 0.456 nan 8.310 nan 0.000 0.576 114 K N 0.602 120.982 120.400 -0.034 0.000 2.155 114 K HA -0.082 4.239 4.320 0.000 0.000 0.203 114 K C 2.059 178.631 176.600 -0.047 0.000 1.052 114 K CA 1.217 57.496 56.287 -0.014 0.000 0.948 114 K CB -0.518 31.972 32.500 -0.016 0.000 0.728 114 K HN 0.579 nan 8.250 nan 0.000 0.448 115 V N -1.128 118.688 119.914 -0.163 0.000 2.392 115 V HA -0.233 3.887 4.120 0.000 0.000 0.249 115 V C 1.899 177.892 176.094 -0.168 0.000 1.059 115 V CA 1.542 63.706 62.300 -0.226 0.000 1.051 115 V CB -1.013 30.588 31.823 -0.369 0.000 0.658 115 V HN 0.139 nan 8.190 nan 0.000 0.455 116 F N 1.132 121.094 119.950 0.019 0.000 2.293 116 F HA 0.213 4.740 4.527 0.000 0.000 0.297 116 F C 2.739 178.568 175.800 0.049 0.000 1.089 116 F CA 0.863 58.881 58.000 0.030 0.000 1.377 116 F CB -0.405 38.616 39.000 0.035 0.000 1.051 116 F HN 0.226 nan 8.300 nan 0.000 0.511 117 A N 0.807 123.762 122.820 0.224 0.000 1.902 117 A HA -0.150 4.170 4.320 0.000 0.000 0.217 117 A C 2.136 179.809 177.584 0.149 0.000 1.181 117 A CA 1.378 53.557 52.037 0.236 0.000 0.623 117 A CB -0.990 18.137 19.000 0.211 0.000 0.818 117 A HN 0.384 nan 8.150 nan 0.000 0.443 118 I N -0.569 120.035 120.570 0.056 0.000 2.208 118 I HA -0.327 3.843 4.170 0.000 0.000 0.245 118 I C 2.834 178.921 176.117 -0.050 0.000 1.097 118 I CA 1.907 63.188 61.300 -0.032 0.000 1.363 118 I CB -0.416 37.556 38.000 -0.046 0.000 1.051 118 I HN 0.564 nan 8.210 nan 0.000 0.413 119 Q N 1.153 120.967 119.800 0.023 0.000 2.020 119 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 119 Q C 2.198 178.184 176.000 -0.022 0.000 0.982 119 Q CA 1.986 57.807 55.803 0.030 0.000 0.838 119 Q CB -0.139 28.685 28.738 0.143 0.000 0.899 119 Q HN 0.465 nan 8.270 nan 0.000 0.423 120 E N -0.935 119.282 120.200 0.029 0.000 2.160 120 E HA -0.178 4.173 4.350 0.000 0.000 0.195 120 E C 1.777 178.321 176.600 -0.094 0.000 0.991 120 E CA 1.058 57.465 56.400 0.012 0.000 0.810 120 E CB -0.252 29.556 29.700 0.179 0.000 0.742 120 E HN 0.553 nan 8.360 nan 0.000 0.466 121 G N 0.673 109.273 108.800 -0.332 0.000 2.404 121 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 121 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 121 G C 1.644 176.315 174.900 -0.383 0.000 1.174 121 G CA 0.865 45.481 45.100 -0.807 0.000 0.780 121 G HN 0.395 nan 8.290 nan 0.000 0.537 122 A N 0.609 123.287 122.820 -0.237 0.000 1.933 122 A HA 0.083 4.403 4.320 0.000 0.000 0.218 122 A C 2.393 179.905 177.584 -0.120 0.000 1.175 122 A CA 1.188 53.134 52.037 -0.152 0.000 0.628 122 A CB -0.318 18.621 19.000 -0.102 0.000 0.814 122 A HN 0.389 nan 8.150 nan 0.000 0.444 123 I N -0.291 120.204 120.570 -0.124 0.000 2.252 123 I HA -0.200 3.970 4.170 0.000 0.000 0.245 123 I C 1.607 177.661 176.117 -0.106 0.000 1.102 123 I CA 1.337 62.564 61.300 -0.121 0.000 1.385 123 I CB -0.401 37.472 38.000 -0.211 0.000 1.064 123 I HN 0.197 nan 8.210 nan 0.000 0.414 124 D N 1.056 121.394 120.400 -0.104 0.000 2.264 124 D HA -0.080 4.560 4.640 0.000 0.000 0.208 124 D C 2.141 178.408 176.300 -0.055 0.000 0.966 124 D CA 1.112 55.077 54.000 -0.058 0.000 0.864 124 D CB 0.015 40.830 40.800 0.024 0.000 0.933 124 D HN 0.317 nan 8.370 nan 0.000 0.499 125 A N -0.499 122.269 122.820 -0.085 0.000 2.119 125 A HA 0.303 4.623 4.320 0.000 0.000 0.217 125 A C 1.889 179.441 177.584 -0.053 0.000 1.153 125 A CA 1.713 53.705 52.037 -0.075 0.000 0.692 125 A CB 0.039 18.979 19.000 -0.100 0.000 0.799 125 A HN 0.314 nan 8.150 nan 0.000 0.458 126 G N -2.433 106.338 108.800 -0.049 0.000 2.705 126 G HA2 -0.081 3.879 3.960 0.000 0.000 0.193 126 G HA3 -0.081 3.879 3.960 0.000 0.000 0.193 126 G C -0.050 174.833 174.900 -0.028 0.000 1.015 126 G CA -0.098 44.982 45.100 -0.034 0.000 0.743 126 G HN 0.290 nan 8.290 nan 0.000 0.476 127 L N 2.546 123.749 121.223 -0.034 0.000 2.485 127 L HA 0.365 4.705 4.340 0.000 0.000 0.275 127 L C -0.315 176.550 176.870 -0.008 0.000 1.207 127 L CA 0.137 54.963 54.840 -0.023 0.000 0.855 127 L CB 0.563 42.604 42.059 -0.030 0.000 1.114 127 L HN 0.129 nan 8.230 nan 0.000 0.485 128 D N 5.224 125.629 120.400 0.008 0.000 2.428 128 D HA 0.361 5.001 4.640 0.000 0.000 0.221 128 D C -0.278 176.051 176.300 0.049 0.000 1.123 128 D CA 0.201 54.221 54.000 0.034 0.000 0.869 128 D CB 0.571 41.387 40.800 0.027 0.000 1.032 128 D HN 0.258 nan 8.370 nan 0.000 0.506 129 I N 2.676 123.300 120.570 0.089 0.000 2.436 129 I HA 0.236 4.406 4.170 0.000 0.000 0.289 129 I C -2.368 173.871 176.117 0.202 0.000 1.010 129 I CA -2.371 58.992 61.300 0.106 0.000 1.098 129 I CB 2.370 40.414 38.000 0.074 0.000 1.266 129 I HN -0.138 nan 8.210 nan 0.000 0.434 130 P HA 0.049 nan 4.420 nan 0.000 0.261 130 P C -1.013 176.334 177.300 0.077 0.000 1.203 130 P CA 0.582 63.702 63.100 0.034 0.000 0.767 130 P CB 0.095 31.800 31.700 0.009 0.000 0.785 131 H N 1.488 120.550 119.070 -0.014 0.000 2.931 131 H HA 0.573 5.129 4.556 0.000 0.000 0.331 131 H C -1.234 174.056 175.328 -0.064 0.000 1.273 131 H CA -1.192 54.837 56.048 -0.033 0.000 1.171 131 H CB 1.516 31.263 29.762 -0.025 0.000 1.898 131 H HN 0.120 nan 8.280 nan 0.000 0.562 132 N N 0.254 118.960 118.700 0.009 0.000 2.607 132 N HA 0.114 4.854 4.740 0.000 0.000 0.271 132 N C -0.144 175.353 175.510 -0.021 0.000 1.142 132 N CA -0.314 52.695 53.050 -0.069 0.000 0.810 132 N CB 1.035 39.444 38.487 -0.130 0.000 1.306 132 N HN 0.454 nan 8.380 nan 0.000 0.536 133 D N 1.180 121.625 120.400 0.076 0.000 2.239 133 D HA -0.191 4.449 4.640 0.000 0.000 0.202 133 D C 0.430 176.714 176.300 -0.026 0.000 0.993 133 D CA 1.264 55.291 54.000 0.045 0.000 0.874 133 D CB 0.314 41.147 40.800 0.055 0.000 0.922 133 D HN 0.677 nan 8.370 nan 0.000 0.464 134 D N 0.280 120.650 120.400 -0.050 0.000 2.219 134 D HA -0.087 4.553 4.640 0.000 0.000 0.205 134 D C 2.008 178.252 176.300 -0.093 0.000 0.970 134 D CA 0.324 54.288 54.000 -0.059 0.000 0.851 134 D CB 0.252 41.019 40.800 -0.055 0.000 0.943 134 D HN 0.110 nan 8.370 nan 0.000 0.488 135 V N 1.039 120.847 119.914 -0.176 0.000 3.406 135 V HA 0.036 4.156 4.120 0.000 0.000 0.263 135 V C 0.910 176.849 176.094 -0.259 0.000 1.172 135 V CA 0.210 62.341 62.300 -0.282 0.000 1.140 135 V CB -0.103 31.387 31.823 -0.555 0.000 0.784 135 V HN 0.025 nan 8.190 nan 0.000 0.467 136 L N 1.216 122.343 121.223 -0.161 0.000 2.439 136 L HA 0.460 4.800 4.340 0.000 0.000 0.269 136 L C 0.792 177.683 176.870 0.034 0.000 1.179 136 L CA 0.202 55.028 54.840 -0.022 0.000 0.828 136 L CB 0.578 42.645 42.059 0.013 0.000 1.106 136 L HN 0.223 nan 8.230 nan 0.000 0.467 137 A N 2.110 124.982 122.820 0.087 0.000 2.366 137 A HA 0.162 4.483 4.320 0.000 0.000 0.249 137 A C -0.112 177.523 177.584 0.084 0.000 1.084 137 A CA -0.615 51.459 52.037 0.061 0.000 0.794 137 A CB 0.107 19.131 19.000 0.039 0.000 1.034 137 A HN 0.824 nan 8.150 nan 0.000 0.491 138 D N 0.805 121.242 120.400 0.063 0.000 2.382 138 D HA -0.113 4.527 4.640 0.000 0.000 0.245 138 D C 1.038 177.448 176.300 0.183 0.000 1.120 138 D CA -0.491 53.573 54.000 0.107 0.000 0.890 138 D CB 0.467 41.309 40.800 0.069 0.000 1.201 138 D HN 0.812 nan 8.370 nan 0.000 0.433 139 W N 1.746 123.020 121.300 -0.043 0.000 2.275 139 W HA -0.332 4.328 4.660 0.000 0.000 0.321 139 W C 1.799 178.259 176.519 -0.099 0.000 1.269 139 W CA 0.883 58.189 57.345 -0.065 0.000 1.274 139 W CB 0.152 29.593 29.460 -0.032 0.000 1.141 139 W HN 0.462 nan 8.180 nan 0.000 0.493 140 Q N -0.157 119.612 119.800 -0.052 0.000 2.124 140 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 140 Q C 2.118 177.999 176.000 -0.198 0.000 0.977 140 Q CA 1.731 57.420 55.803 -0.191 0.000 0.850 140 Q CB -0.765 27.934 28.738 -0.066 0.000 0.901 140 Q HN 0.477 nan 8.270 nan 0.000 0.429 141 R N 0.018 120.446 120.500 -0.120 0.000 2.115 141 R HA -0.076 4.264 4.340 0.000 0.000 0.230 141 R C 1.922 178.113 176.300 -0.182 0.000 1.111 141 R CA 1.484 57.511 56.100 -0.122 0.000 0.976 141 R CB 0.089 30.269 30.300 -0.200 0.000 0.870 141 R HN 0.174 nan 8.270 nan 0.000 0.445 142 T N 0.444 114.838 114.554 -0.267 0.000 2.746 142 T HA -0.087 4.263 4.350 0.000 0.000 0.267 142 T C 1.742 175.936 174.700 -0.844 0.000 1.039 142 T CA 1.180 63.051 62.100 -0.382 0.000 1.142 142 T CB -0.168 68.529 68.868 -0.284 0.000 0.866 142 T HN 0.330 nan 8.240 nan 0.000 0.444 143 R N 0.461 120.269 120.500 -1.153 0.000 2.127 143 R HA -0.005 4.336 4.340 0.000 0.000 0.238 143 R C 1.725 177.662 176.300 -0.606 0.000 1.134 143 R CA 1.116 56.405 56.100 -1.351 0.000 0.975 143 R CB -0.221 29.579 30.300 -0.832 0.000 0.865 143 R HN 0.563 nan 8.270 nan 0.000 0.447 144 G N -1.641 106.994 108.800 -0.276 0.000 2.145 144 G HA2 -0.179 3.781 3.960 0.000 0.000 0.145 144 G HA3 -0.179 3.781 3.960 0.000 0.000 0.145 144 G C 0.613 175.457 174.900 -0.093 0.000 1.017 144 G CA 0.104 45.157 45.100 -0.078 0.000 0.682 144 G HN 0.399 nan 8.290 nan 0.000 0.504 145 A N 0.666 123.469 122.820 -0.028 0.000 1.969 145 A HA 0.044 4.364 4.320 0.000 0.000 0.218 145 A C 2.051 179.640 177.584 0.008 0.000 1.169 145 A CA 2.163 54.183 52.037 -0.030 0.000 0.635 145 A CB -0.702 18.276 19.000 -0.038 0.000 0.810 145 A HN 1.223 nan 8.150 nan 0.000 0.445 146 H N -0.962 118.071 119.070 -0.061 0.000 2.489 146 H HA 0.015 4.571 4.556 0.000 0.000 0.293 146 H C 1.840 177.165 175.328 -0.006 0.000 1.066 146 H CA 1.340 57.364 56.048 -0.040 0.000 1.305 146 H CB -0.660 29.068 29.762 -0.057 0.000 1.386 146 H HN 0.497 nan 8.280 nan 0.000 0.551 147 I N 0.724 120.991 120.570 -0.505 0.000 2.480 147 I HA -0.061 4.109 4.170 0.000 0.000 0.251 147 I C 2.620 178.670 176.117 -0.112 0.000 1.124 147 I CA 0.871 61.988 61.300 -0.304 0.000 1.444 147 I CB -0.290 37.499 38.000 -0.351 0.000 1.098 147 I HN 0.294 nan 8.210 nan 0.000 0.428 148 A N 0.464 123.213 122.820 -0.119 0.000 1.877 148 A HA -0.241 4.079 4.320 0.000 0.000 0.216 148 A C 2.032 179.586 177.584 -0.050 0.000 1.186 148 A CA 1.759 53.741 52.037 -0.092 0.000 0.620 148 A CB -0.662 18.292 19.000 -0.076 0.000 0.822 148 A HN 0.528 nan 8.150 nan 0.000 0.443 149 E N -2.006 118.187 120.200 -0.011 0.000 2.478 149 E HA -0.126 4.224 4.350 0.000 0.000 0.198 149 E C 1.444 178.093 176.600 0.082 0.000 1.046 149 E CA 0.662 57.075 56.400 0.021 0.000 0.870 149 E CB -0.126 29.591 29.700 0.028 0.000 0.818 149 E HN 0.785 nan 8.360 nan 0.000 0.527 150 Y N 1.097 121.349 120.300 -0.081 0.000 2.436 150 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 150 Y C 1.714 177.563 175.900 -0.086 0.000 1.112 150 Y CA 0.679 58.736 58.100 -0.071 0.000 1.220 150 Y CB 0.291 38.703 38.460 -0.080 0.000 1.073 150 Y HN -0.063 nan 8.280 nan 0.000 0.552 151 D N -0.132 120.189 120.400 -0.132 0.000 2.277 151 D HA -0.150 4.491 4.640 0.000 0.000 0.208 151 D C 1.575 177.778 176.300 -0.162 0.000 0.962 151 D CA 0.684 54.547 54.000 -0.228 0.000 0.865 151 D CB 0.271 40.936 40.800 -0.225 0.000 0.939 151 D HN 0.396 nan 8.370 nan 0.000 0.510 152 E N 0.780 120.921 120.200 -0.099 0.000 2.110 152 E HA -0.137 4.213 4.350 0.000 0.000 0.193 152 E C 0.647 177.202 176.600 -0.075 0.000 0.988 152 E CA 0.925 57.283 56.400 -0.071 0.000 0.804 152 E CB -0.113 29.566 29.700 -0.036 0.000 0.745 152 E HN 0.288 nan 8.360 nan 0.000 0.458 153 Q N 0.644 120.393 119.800 -0.085 0.000 3.184 153 Q HA 0.076 4.416 4.340 0.000 0.000 0.288 153 Q C 0.144 176.053 176.000 -0.150 0.000 1.412 153 Q CA -0.564 55.187 55.803 -0.088 0.000 0.991 153 Q CB 0.264 28.970 28.738 -0.054 0.000 1.688 153 Q HN 0.213 nan 8.270 nan 0.000 0.554 154 L N 0.823 121.972 121.223 -0.123 0.000 2.448 154 L HA -0.082 4.258 4.340 0.000 0.000 0.184 154 L C 1.473 178.281 176.870 -0.104 0.000 1.310 154 L CA 1.931 56.694 54.840 -0.128 0.000 2.940 154 L CB -0.206 41.792 42.059 -0.102 0.000 2.857 154 L HN 0.717 nan 8.230 nan 0.000 1.053 155 E N -1.734 118.420 120.200 -0.077 0.000 4.562 155 E HA -0.254 4.096 4.350 0.000 0.000 0.293 155 E C -0.494 176.071 176.600 -0.058 0.000 0.724 155 E CA 1.429 57.794 56.400 -0.058 0.000 1.636 155 E CB -0.807 28.862 29.700 -0.052 0.000 1.797 155 E HN 0.693 nan 8.360 nan 0.000 0.420 156 E N 0.514 120.669 120.200 -0.076 0.000 2.317 156 E HA 0.315 4.665 4.350 0.000 0.000 0.270 156 E C -2.731 173.814 176.600 -0.091 0.000 0.899 156 E CA -1.766 54.593 56.400 -0.068 0.000 0.814 156 E CB 1.961 31.625 29.700 -0.059 0.000 1.296 156 E HN -0.017 nan 8.360 nan 0.000 0.404 157 P HA -0.090 nan 4.420 nan 0.000 0.264 157 P C 0.421 177.676 177.300 -0.074 0.000 1.183 157 P CA -0.124 62.929 63.100 -0.079 0.000 0.763 157 P CB 0.601 32.279 31.700 -0.036 0.000 0.807 158 L N 4.295 125.437 121.223 -0.136 0.000 2.056 158 L HA -0.036 4.304 4.340 0.000 0.000 0.207 158 L C 0.349 177.295 176.870 0.127 0.000 1.078 158 L CA 1.734 56.507 54.840 -0.111 0.000 0.749 158 L CB -0.703 41.188 42.059 -0.279 0.000 0.901 158 L HN 0.243 nan 8.230 nan 0.000 0.433 159 Y N -0.372 119.925 120.300 -0.005 0.000 2.313 159 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 159 Y C 1.592 177.500 175.900 0.013 0.000 1.071 159 Y CA -0.636 57.477 58.100 0.022 0.000 1.169 159 Y CB 1.170 39.670 38.460 0.068 0.000 1.192 159 Y HN 0.033 nan 8.280 nan 0.000 0.487 160 S N 2.832 118.625 115.700 0.156 0.000 2.326 160 S HA 0.025 4.495 4.470 0.000 0.000 0.211 160 S C 1.141 175.780 174.600 0.066 0.000 1.031 160 S CA 0.709 58.955 58.200 0.076 0.000 0.985 160 S CB -0.672 62.551 63.200 0.039 0.000 0.961 160 S HN 0.916 nan 8.310 nan 0.000 0.436 161 G N 2.606 111.426 108.800 0.034 0.000 2.367 161 G HA2 0.147 4.107 3.960 0.000 0.000 0.282 161 G HA3 0.147 4.107 3.960 0.000 0.000 0.282 161 G C -0.448 174.500 174.900 0.080 0.000 1.140 161 G CA -0.272 44.846 45.100 0.030 0.000 1.088 161 G HN 0.529 nan 8.290 nan 0.000 0.431 162 D N 2.550 123.002 120.400 0.088 0.000 2.503 162 D HA -0.130 4.510 4.640 0.000 0.000 0.280 162 D C 0.600 177.001 176.300 0.168 0.000 1.405 162 D CA 0.097 54.164 54.000 0.113 0.000 1.049 162 D CB 0.127 40.961 40.800 0.057 0.000 1.127 162 D HN 0.278 nan 8.370 nan 0.000 0.551 163 F N 3.822 123.814 119.950 0.070 0.000 2.383 163 F HA 0.075 4.603 4.527 0.000 0.000 0.287 163 F C -0.240 175.603 175.800 0.072 0.000 1.069 163 F CA 0.357 58.388 58.000 0.051 0.000 1.402 163 F CB 0.357 39.392 39.000 0.058 0.000 1.116 163 F HN 0.333 nan 8.300 nan 0.000 0.549 164 D N -1.413 118.924 120.400 -0.106 0.000 2.912 164 D HA 0.323 4.963 4.640 0.000 0.000 0.263 164 D C 0.086 176.308 176.300 -0.129 0.000 1.152 164 D CA -0.053 53.799 54.000 -0.247 0.000 0.728 164 D CB 0.391 40.864 40.800 -0.545 0.000 1.337 164 D HN 0.151 nan 8.370 nan 0.000 0.435 165 A N 0.867 123.609 122.820 -0.131 0.000 1.824 165 A HA 0.398 4.718 4.320 0.000 0.000 0.215 165 A C 2.013 179.501 177.584 -0.160 0.000 1.244 165 A CA 2.110 54.077 52.037 -0.116 0.000 0.604 165 A CB -1.254 17.690 19.000 -0.093 0.000 0.900 165 A HN 1.113 nan 8.150 nan 0.000 0.455 166 A N -1.025 121.705 122.820 -0.151 0.000 2.239 166 A HA 0.294 4.614 4.320 0.000 0.000 0.209 166 A C -0.022 177.457 177.584 -0.175 0.000 1.171 166 A CA 0.768 52.715 52.037 -0.151 0.000 0.768 166 A CB -0.690 18.242 19.000 -0.113 0.000 0.790 166 A HN 0.617 nan 8.150 nan 0.000 0.478 167 D N -2.449 117.820 120.400 -0.218 0.000 10.873 167 D HA -0.146 4.494 4.640 0.000 0.000 0.355 167 D C -0.735 175.483 176.300 -0.136 0.000 3.125 167 D CA 1.130 55.010 54.000 -0.201 0.000 2.637 167 D CB -0.514 40.157 40.800 -0.214 0.000 1.188 167 D HN 0.282 nan 8.370 nan 0.000 0.939 168 L N 1.465 122.651 121.223 -0.063 0.000 2.442 168 L HA 0.284 4.624 4.340 0.000 0.000 0.261 168 L C -1.763 175.193 176.870 0.143 0.000 1.000 168 L CA -1.558 53.286 54.840 0.007 0.000 0.882 168 L CB 2.105 44.133 42.059 -0.052 0.000 1.207 168 L HN 0.129 nan 8.230 nan 0.000 0.443 169 P HA -0.046 nan 4.420 nan 0.000 0.229 169 P C 0.832 178.260 177.300 0.212 0.000 1.160 169 P CA 0.653 63.830 63.100 0.129 0.000 0.777 169 P CB 0.448 32.151 31.700 0.004 0.000 0.814 170 E N -1.894 118.399 120.200 0.155 0.000 2.268 170 E HA -0.195 4.155 4.350 0.000 0.000 0.195 170 E C 1.765 178.497 176.600 0.220 0.000 0.995 170 E CA 0.863 57.351 56.400 0.146 0.000 0.836 170 E CB -0.832 28.909 29.700 0.068 0.000 0.763 170 E HN 0.490 nan 8.360 nan 0.000 0.491 171 H N -1.334 117.839 119.070 0.171 0.000 2.387 171 H HA -0.131 4.425 4.556 0.000 0.000 0.299 171 H C 1.739 177.285 175.328 0.363 0.000 1.090 171 H CA 1.167 57.336 56.048 0.200 0.000 1.332 171 H CB 0.003 29.849 29.762 0.140 0.000 1.386 171 H HN 0.247 nan 8.280 nan 0.000 0.516 172 F N 1.521 121.735 119.950 0.439 0.000 2.075 172 F HA -0.174 4.353 4.527 0.000 0.000 0.297 172 F C 1.697 177.647 175.800 0.249 0.000 1.113 172 F CA 1.949 60.190 58.000 0.401 0.000 1.218 172 F CB -0.374 38.740 39.000 0.191 0.000 0.984 172 F HN 0.166 nan 8.300 nan 0.000 0.472 173 D N 0.335 120.871 120.400 0.225 0.000 2.133 173 D HA -0.204 4.436 4.640 0.000 0.000 0.195 173 D C 2.099 178.425 176.300 0.043 0.000 0.997 173 D CA 1.957 56.007 54.000 0.083 0.000 0.840 173 D CB -0.363 40.522 40.800 0.142 0.000 0.947 173 D HN 0.501 nan 8.370 nan 0.000 0.452 174 E N -0.425 119.843 120.200 0.113 0.000 2.077 174 E HA -0.133 4.217 4.350 0.000 0.000 0.193 174 E C 1.909 178.581 176.600 0.120 0.000 0.989 174 E CA 0.371 56.831 56.400 0.101 0.000 0.800 174 E CB -0.036 29.710 29.700 0.077 0.000 0.746 174 E HN 0.152 nan 8.360 nan 0.000 0.452 175 L N 1.217 122.558 121.223 0.196 0.000 2.072 175 L HA -0.087 4.253 4.340 0.000 0.000 0.205 175 L C 2.370 179.232 176.870 -0.014 0.000 1.079 175 L CA 1.548 56.492 54.840 0.173 0.000 0.752 175 L CB -0.301 41.955 42.059 0.329 0.000 0.906 175 L HN -0.081 nan 8.230 nan 0.000 0.436 176 R N -0.373 120.031 120.500 -0.160 0.000 2.083 176 R HA -0.260 4.080 4.340 0.000 0.000 0.237 176 R C 2.225 178.499 176.300 -0.043 0.000 1.137 176 R CA 1.861 57.863 56.100 -0.164 0.000 0.951 176 R CB -0.293 29.828 30.300 -0.299 0.000 0.851 176 R HN 0.482 nan 8.270 nan 0.000 0.434 177 E N -0.045 120.147 120.200 -0.014 0.000 2.085 177 E HA -0.155 4.196 4.350 0.000 0.000 0.194 177 E C 1.609 178.225 176.600 0.026 0.000 0.994 177 E CA 2.430 58.843 56.400 0.021 0.000 0.801 177 E CB -0.315 29.407 29.700 0.036 0.000 0.743 177 E HN 0.348 nan 8.360 nan 0.000 0.453 178 T N 0.781 115.357 114.554 0.037 0.000 2.788 178 T HA -0.081 4.269 4.350 0.000 0.000 0.268 178 T C 1.751 176.465 174.700 0.024 0.000 1.044 178 T CA 1.397 63.532 62.100 0.058 0.000 1.139 178 T CB -0.167 68.767 68.868 0.110 0.000 0.867 178 T HN 0.141 nan 8.240 nan 0.000 0.454 179 L N -0.001 121.205 121.223 -0.029 0.000 2.068 179 L HA 0.054 4.394 4.340 0.000 0.000 0.204 179 L C 2.236 179.077 176.870 -0.048 0.000 1.076 179 L CA 0.596 55.383 54.840 -0.087 0.000 0.753 179 L CB -0.586 41.386 42.059 -0.145 0.000 0.910 179 L HN 0.181 nan 8.230 nan 0.000 0.439 180 L N 0.072 121.282 121.223 -0.021 0.000 2.265 180 L HA -0.128 4.212 4.340 0.000 0.000 0.215 180 L C 0.814 177.685 176.870 0.002 0.000 1.117 180 L CA 1.042 55.879 54.840 -0.005 0.000 0.782 180 L CB -0.947 41.120 42.059 0.013 0.000 0.914 180 L HN 0.199 nan 8.230 nan 0.000 0.441 181 D N -0.990 119.415 120.400 0.009 0.000 2.455 181 D HA 0.098 4.738 4.640 0.000 0.000 0.241 181 D C 1.545 177.855 176.300 0.016 0.000 1.138 181 D CA 0.813 54.824 54.000 0.019 0.000 0.877 181 D CB 1.239 42.058 40.800 0.031 0.000 1.187 181 D HN 0.102 nan 8.370 nan 0.000 0.451 182 G N 3.119 111.929 108.800 0.016 0.000 2.418 182 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 182 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 182 G C 1.002 175.915 174.900 0.022 0.000 1.158 182 G CA 0.827 45.936 45.100 0.015 0.000 0.771 182 G HN 0.553 nan 8.290 nan 0.000 0.545 183 D N -0.108 120.310 120.400 0.029 0.000 2.084 183 D HA -0.086 4.554 4.640 0.000 0.000 0.231 183 D C 1.372 177.703 176.300 0.052 0.000 1.023 183 D CA 0.723 54.745 54.000 0.037 0.000 0.934 183 D CB -0.439 40.384 40.800 0.039 0.000 1.205 183 D HN 0.247 nan 8.370 nan 0.000 0.485 184 I N 0.830 121.445 120.570 0.076 0.000 3.494 184 I HA -0.303 3.867 4.170 0.000 0.000 0.126 184 I C -0.829 175.372 176.117 0.140 0.000 0.972 184 I CA 0.262 61.639 61.300 0.129 0.000 2.750 184 I CB 0.186 38.260 38.000 0.124 0.000 1.121 184 I HN 0.226 nan 8.210 nan 0.000 0.344 185 E N 8.360 128.653 120.200 0.154 0.000 1.858 185 E HA 0.231 4.582 4.350 0.000 0.000 0.267 185 E C 0.148 176.868 176.600 0.199 0.000 1.215 185 E CA -0.347 56.124 56.400 0.118 0.000 0.952 185 E CB 0.370 30.099 29.700 0.049 0.000 1.058 185 E HN 0.446 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.321 121.223 0.164 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.940 54.840 0.167 0.000 0.813 186 L CB 0.000 42.099 42.059 0.066 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502