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 1vq4_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 0.000 177.343 177.584 -0.401 0.000 1.274 1 A CA 0.000 51.759 52.037 -0.463 0.000 0.836 1 A CB 0.000 18.520 19.000 -0.800 0.000 0.831 2 T N -0.055 114.175 114.554 -0.540 0.000 2.901 2 T HA 0.459 4.809 4.350 0.000 0.000 0.252 2 T C 0.952 175.614 174.700 -0.062 0.000 1.035 2 T CA 1.510 63.479 62.100 -0.219 0.000 1.142 2 T CB 0.091 68.887 68.868 -0.119 0.000 0.869 2 T HN 1.241 nan 8.240 nan 0.000 0.442 3 G N 0.187 108.999 108.800 0.020 0.000 2.749 3 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 3 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 3 G C -2.337 172.611 174.900 0.080 0.000 1.352 3 G CA -0.819 44.310 45.100 0.048 0.000 0.789 3 G HN -0.135 nan 8.290 nan 0.000 0.509 4 P HA 0.043 nan 4.420 nan 0.000 0.223 4 P C 1.513 178.850 177.300 0.062 0.000 1.151 4 P CA 0.583 63.714 63.100 0.051 0.000 0.787 4 P CB 0.331 32.050 31.700 0.031 0.000 0.788 5 R N -1.930 118.613 120.500 0.072 0.000 2.276 5 R HA 0.038 4.378 4.340 0.000 0.000 0.196 5 R C 0.417 176.754 176.300 0.063 0.000 0.961 5 R CA -0.258 55.873 56.100 0.053 0.000 1.024 5 R CB -0.324 30.000 30.300 0.040 0.000 0.940 5 R HN 0.122 nan 8.270 nan 0.000 0.480 6 Y N 1.714 122.012 120.300 -0.003 0.000 2.597 6 Y HA -0.048 4.502 4.550 0.000 0.000 0.336 6 Y C -0.197 175.700 175.900 -0.005 0.000 1.216 6 Y CA 0.325 58.423 58.100 -0.003 0.000 1.463 6 Y CB 0.523 38.982 38.460 -0.002 0.000 1.303 6 Y HN -0.229 nan 8.280 nan 0.000 0.576 7 K N 4.588 124.644 120.400 -0.573 0.000 2.293 7 K HA 0.486 4.806 4.320 0.000 0.000 0.267 7 K C -1.988 174.458 176.600 -0.257 0.000 1.010 7 K CA -0.508 55.592 56.287 -0.312 0.000 0.875 7 K CB 0.778 33.113 32.500 -0.274 0.000 1.106 7 K HN 0.430 nan 8.250 nan 0.000 0.450 8 V N 7.425 127.336 119.914 -0.003 0.000 2.370 8 V HA 0.377 4.497 4.120 0.000 0.000 0.279 8 V C -1.928 174.174 176.094 0.013 0.000 1.029 8 V CA -1.895 60.455 62.300 0.083 0.000 0.870 8 V CB 1.023 32.923 31.823 0.129 0.000 0.984 8 V HN 0.838 nan 8.190 nan 0.000 0.451 9 P HA 0.111 nan 4.420 nan 0.000 0.269 9 P C 0.136 177.429 177.300 -0.011 0.000 1.211 9 P CA -0.100 62.996 63.100 -0.007 0.000 0.781 9 P CB 0.373 32.086 31.700 0.023 0.000 0.877 10 M N 1.256 120.823 119.600 -0.054 0.000 2.250 10 M HA 0.006 4.487 4.480 0.000 0.000 0.325 10 M C 2.035 178.351 176.300 0.027 0.000 1.084 10 M CA 0.431 55.693 55.300 -0.064 0.000 1.161 10 M CB 0.210 32.676 32.600 -0.224 0.000 1.481 10 M HN 0.398 nan 8.290 nan 0.000 0.449 11 R N 1.641 122.164 120.500 0.039 0.000 2.112 11 R HA -0.176 4.164 4.340 0.000 0.000 0.242 11 R C 1.650 178.006 176.300 0.093 0.000 1.137 11 R CA 2.035 58.171 56.100 0.060 0.000 0.944 11 R CB -0.054 30.277 30.300 0.051 0.000 0.857 11 R HN 0.598 nan 8.270 nan 0.000 0.435 12 R N -0.294 120.297 120.500 0.151 0.000 2.357 12 R HA -0.101 4.239 4.340 0.000 0.000 0.202 12 R C 1.995 178.399 176.300 0.174 0.000 1.047 12 R CA 0.736 56.929 56.100 0.155 0.000 1.034 12 R CB -0.045 30.346 30.300 0.153 0.000 0.875 12 R HN 0.109 nan 8.270 nan 0.000 0.473 13 R N 0.826 121.445 120.500 0.198 0.000 2.175 13 R HA 0.082 4.422 4.340 0.000 0.000 0.202 13 R C 1.759 178.115 176.300 0.094 0.000 1.018 13 R CA 0.837 57.035 56.100 0.163 0.000 1.029 13 R CB 0.120 30.515 30.300 0.158 0.000 0.959 13 R HN 0.001 nan 8.270 nan 0.000 0.480 14 R N 0.602 121.149 120.500 0.079 0.000 2.066 14 R HA -0.052 4.288 4.340 0.000 0.000 0.232 14 R C 1.520 177.851 176.300 0.051 0.000 1.131 14 R CA 1.826 57.962 56.100 0.060 0.000 0.955 14 R CB -0.243 30.089 30.300 0.054 0.000 0.851 14 R HN 0.372 nan 8.270 nan 0.000 0.432 15 E N 0.668 120.899 120.200 0.051 0.000 2.516 15 E HA 0.053 4.403 4.350 0.000 0.000 0.199 15 E C 0.299 176.919 176.600 0.033 0.000 1.069 15 E CA 0.364 56.787 56.400 0.038 0.000 0.876 15 E CB 0.145 29.866 29.700 0.035 0.000 0.843 15 E HN 0.350 nan 8.360 nan 0.000 0.530 16 A N 1.545 124.390 122.820 0.042 0.000 2.640 16 A HA -0.300 4.020 4.320 0.000 0.000 0.300 16 A C 1.105 178.699 177.584 0.015 0.000 1.499 16 A CA 1.264 53.320 52.037 0.033 0.000 0.759 16 A CB -1.645 17.371 19.000 0.027 0.000 1.048 16 A HN 0.411 nan 8.150 nan 0.000 0.450 17 R N -1.327 119.179 120.500 0.009 0.000 2.342 17 R HA 0.127 4.467 4.340 0.000 0.000 0.204 17 R C -0.046 176.215 176.300 -0.064 0.000 0.882 17 R CA 1.033 57.121 56.100 -0.019 0.000 1.041 17 R CB 0.576 30.869 30.300 -0.013 0.000 1.188 17 R HN 0.482 nan 8.270 nan 0.000 0.598 18 T N 0.842 115.336 114.554 -0.100 0.000 2.812 18 T HA 0.106 4.456 4.350 0.000 0.000 0.282 18 T C -1.250 173.313 174.700 -0.229 0.000 0.990 18 T CA -0.668 61.280 62.100 -0.254 0.000 0.960 18 T CB 2.205 70.743 68.868 -0.549 0.000 0.948 18 T HN -0.059 nan 8.240 nan 0.000 0.438 19 D N 2.264 122.560 120.400 -0.173 0.000 2.411 19 D HA 0.119 4.759 4.640 0.000 0.000 0.225 19 D C 0.208 176.453 176.300 -0.092 0.000 1.156 19 D CA -0.303 53.666 54.000 -0.051 0.000 0.874 19 D CB 0.432 41.228 40.800 -0.006 0.000 1.034 19 D HN 0.534 nan 8.370 nan 0.000 0.502 20 Y N 2.060 122.356 120.300 -0.006 0.000 2.352 20 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 20 Y C 2.368 178.213 175.900 -0.092 0.000 1.136 20 Y CA 0.853 58.914 58.100 -0.064 0.000 1.227 20 Y CB 0.067 38.457 38.460 -0.117 0.000 0.991 20 Y HN 0.606 nan 8.280 nan 0.000 0.545 21 H N -0.456 118.696 119.070 0.136 0.000 2.423 21 H HA -0.166 4.391 4.556 0.000 0.000 0.297 21 H C 2.047 177.403 175.328 0.047 0.000 1.075 21 H CA 1.704 57.800 56.048 0.079 0.000 1.342 21 H CB 0.024 29.820 29.762 0.056 0.000 1.395 21 H HN 0.468 nan 8.280 nan 0.000 0.530 22 Q N 0.885 120.764 119.800 0.132 0.000 2.137 22 Q HA -0.102 4.239 4.340 0.000 0.000 0.198 22 Q C 2.404 178.420 176.000 0.027 0.000 0.960 22 Q CA 0.650 56.492 55.803 0.065 0.000 0.847 22 Q CB 0.225 28.984 28.738 0.034 0.000 0.915 22 Q HN 0.185 nan 8.270 nan 0.000 0.448 23 R N 0.062 120.557 120.500 -0.008 0.000 2.127 23 R HA -0.174 4.166 4.340 0.000 0.000 0.238 23 R C 2.105 178.412 176.300 0.012 0.000 1.134 23 R CA 1.244 57.324 56.100 -0.033 0.000 0.975 23 R CB -0.273 29.959 30.300 -0.113 0.000 0.865 23 R HN 0.337 nan 8.270 nan 0.000 0.447 24 L N 0.417 121.664 121.223 0.039 0.000 2.044 24 L HA 0.033 4.373 4.340 0.000 0.000 0.205 24 L C 2.092 178.985 176.870 0.038 0.000 1.075 24 L CA 1.706 56.571 54.840 0.041 0.000 0.747 24 L CB -0.471 41.614 42.059 0.043 0.000 0.903 24 L HN 0.032 nan 8.230 nan 0.000 0.435 25 R N -1.104 119.425 120.500 0.047 0.000 2.105 25 R HA -0.164 4.176 4.340 0.000 0.000 0.239 25 R C 2.102 178.419 176.300 0.028 0.000 1.135 25 R CA 1.484 57.609 56.100 0.041 0.000 0.967 25 R CB -0.538 29.790 30.300 0.047 0.000 0.861 25 R HN 0.261 nan 8.270 nan 0.000 0.442 26 L N 0.482 121.719 121.223 0.023 0.000 1.976 26 L HA -0.141 4.200 4.340 0.000 0.000 0.209 26 L C 1.915 178.792 176.870 0.012 0.000 1.071 26 L CA 1.711 56.560 54.840 0.015 0.000 0.746 26 L CB -0.676 41.386 42.059 0.004 0.000 0.890 26 L HN 0.213 nan 8.230 nan 0.000 0.432 27 L N -1.009 120.221 121.223 0.012 0.000 2.349 27 L HA -0.242 4.098 4.340 0.000 0.000 0.220 27 L C 2.362 179.239 176.870 0.013 0.000 1.130 27 L CA 0.883 55.730 54.840 0.012 0.000 0.791 27 L CB -0.635 41.432 42.059 0.014 0.000 0.918 27 L HN 0.317 nan 8.230 nan 0.000 0.444 28 K N 0.211 120.620 120.400 0.015 0.000 2.147 28 K HA -0.142 4.178 4.320 0.000 0.000 0.205 28 K C 2.302 178.908 176.600 0.011 0.000 1.049 28 K CA 1.598 57.893 56.287 0.014 0.000 0.936 28 K CB -0.154 32.356 32.500 0.017 0.000 0.722 28 K HN 0.400 nan 8.250 nan 0.000 0.446 29 S N -0.126 115.580 115.700 0.011 0.000 2.469 29 S HA -0.069 4.401 4.470 0.000 0.000 0.238 29 S C 1.637 176.242 174.600 0.007 0.000 0.998 29 S CA 0.930 59.136 58.200 0.009 0.000 0.957 29 S CB -0.434 62.772 63.200 0.010 0.000 0.764 29 S HN 0.469 nan 8.310 nan 0.000 0.514 30 G N 0.865 109.670 108.800 0.007 0.000 2.168 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 30 G C 0.078 174.981 174.900 0.005 0.000 0.977 30 G CA 0.792 45.895 45.100 0.006 0.000 0.659 30 G HN 0.643 nan 8.290 nan 0.000 0.533 31 K N 0.095 120.498 120.400 0.005 0.000 2.240 31 K HA 0.571 4.891 4.320 0.000 0.000 0.237 31 K C -2.595 174.007 176.600 0.003 0.000 1.027 31 K CA -1.981 54.309 56.287 0.004 0.000 0.937 31 K CB 0.842 33.346 32.500 0.006 0.000 1.171 31 K HN -0.020 nan 8.250 nan 0.000 0.479 32 P HA 0.241 nan 4.420 nan 0.000 0.284 32 P C -1.121 176.178 177.300 -0.001 0.000 1.253 32 P CA -0.392 62.707 63.100 -0.001 0.000 0.800 32 P CB 0.809 32.507 31.700 -0.003 0.000 0.961 33 R N 1.835 122.333 120.500 -0.004 0.000 2.390 33 R HA 0.330 4.670 4.340 0.000 0.000 0.291 33 R C -0.242 176.053 176.300 -0.009 0.000 1.070 33 R CA -0.767 55.330 56.100 -0.005 0.000 1.014 33 R CB 0.375 30.669 30.300 -0.010 0.000 1.007 33 R HN 0.366 nan 8.270 nan 0.000 0.466 34 L N 4.733 125.952 121.223 -0.007 0.000 2.407 34 L HA 0.202 4.542 4.340 0.000 0.000 0.261 34 L C -0.829 176.031 176.870 -0.017 0.000 1.108 34 L CA -0.316 54.516 54.840 -0.013 0.000 0.995 34 L CB 0.934 42.987 42.059 -0.010 0.000 1.349 34 L HN 0.286 nan 8.230 nan 0.000 0.423 35 V N 4.495 124.395 119.914 -0.023 0.000 2.434 35 V HA 0.309 4.430 4.120 0.000 0.000 0.281 35 V C 0.956 177.028 176.094 -0.037 0.000 1.005 35 V CA 0.392 62.675 62.300 -0.029 0.000 1.089 35 V CB 0.031 31.837 31.823 -0.029 0.000 0.978 35 V HN 0.858 nan 8.190 nan 0.000 0.474 36 A N 7.736 130.531 122.820 -0.042 0.000 2.277 36 A HA 0.791 5.111 4.320 0.000 0.000 0.318 36 A C -0.073 177.473 177.584 -0.063 0.000 1.339 36 A CA -0.753 51.252 52.037 -0.055 0.000 0.875 36 A CB 0.452 19.418 19.000 -0.056 0.000 1.158 36 A HN 0.656 nan 8.150 nan 0.000 0.514 37 R N 1.567 122.029 120.500 -0.063 0.000 2.854 37 R HA 0.637 4.977 4.340 0.000 0.000 0.271 37 R C -0.652 175.610 176.300 -0.065 0.000 0.996 37 R CA -0.503 55.561 56.100 -0.059 0.000 0.961 37 R CB 1.929 32.203 30.300 -0.044 0.000 1.182 37 R HN 0.776 nan 8.270 nan 0.000 0.479 38 K N -0.090 120.278 120.400 -0.052 0.000 2.352 38 K HA 0.599 4.920 4.320 0.000 0.000 0.240 38 K C -0.520 176.069 176.600 -0.018 0.000 1.017 38 K CA -0.687 55.574 56.287 -0.044 0.000 0.851 38 K CB 2.256 34.729 32.500 -0.046 0.000 1.261 38 K HN 0.483 nan 8.250 nan 0.000 0.451 39 S N -0.516 115.182 115.700 -0.003 0.000 2.607 39 S HA 0.232 4.702 4.470 0.000 0.000 0.273 39 S C 0.051 174.656 174.600 0.008 0.000 1.148 39 S CA -0.738 57.478 58.200 0.026 0.000 0.833 39 S CB 1.138 64.391 63.200 0.090 0.000 1.130 39 S HN 0.660 nan 8.310 nan 0.000 0.470 40 N N 1.737 120.441 118.700 0.007 0.000 2.104 40 N HA -0.042 4.699 4.740 0.000 0.000 0.190 40 N C 0.917 176.399 175.510 -0.048 0.000 1.024 40 N CA 1.343 54.385 53.050 -0.013 0.000 0.853 40 N CB -0.151 38.332 38.487 -0.007 0.000 1.008 40 N HN 0.568 nan 8.380 nan 0.000 0.424 41 K N -0.859 119.493 120.400 -0.081 0.000 2.354 41 K HA 0.132 4.452 4.320 0.000 0.000 0.194 41 K C 0.095 176.426 176.600 -0.449 0.000 1.038 41 K CA 0.221 56.360 56.287 -0.248 0.000 1.052 41 K CB 0.598 32.920 32.500 -0.297 0.000 0.861 41 K HN 0.222 nan 8.250 nan 0.000 0.535 42 H N -0.980 118.090 119.070 0.000 0.000 2.941 42 H HA 0.437 4.993 4.556 0.000 0.000 0.344 42 H C -1.125 174.117 175.328 -0.143 0.000 1.235 42 H CA -0.801 55.210 56.048 -0.062 0.000 1.149 42 H CB 2.104 31.850 29.762 -0.026 0.000 1.885 42 H HN -0.324 nan 8.280 nan 0.000 0.558 43 V N 1.390 121.247 119.914 -0.094 0.000 2.668 43 V HA 0.306 4.426 4.120 0.000 0.000 0.304 43 V C -0.293 175.631 176.094 -0.283 0.000 1.071 43 V CA -0.699 61.512 62.300 -0.148 0.000 0.894 43 V CB 2.709 34.478 31.823 -0.090 0.000 1.008 43 V HN 0.618 nan 8.190 nan 0.000 0.425 44 R N 3.410 123.777 120.500 -0.222 0.000 2.732 44 R HA 0.901 5.241 4.340 0.000 0.000 0.278 44 R C -0.752 175.487 176.300 -0.102 0.000 0.976 44 R CA -0.154 55.832 56.100 -0.189 0.000 0.963 44 R CB 1.993 32.221 30.300 -0.121 0.000 1.150 44 R HN 0.876 nan 8.270 nan 0.000 0.478 45 A N 3.630 126.406 122.820 -0.073 0.000 2.446 45 A HA 0.389 4.709 4.320 0.000 0.000 0.282 45 A C -1.430 176.132 177.584 -0.037 0.000 1.102 45 A CA -0.694 51.309 52.037 -0.057 0.000 0.737 45 A CB 1.421 20.380 19.000 -0.069 0.000 1.212 45 A HN 0.737 nan 8.150 nan 0.000 0.434 46 Q N 1.274 121.056 119.800 -0.030 0.000 2.387 46 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 46 Q C -1.178 174.809 176.000 -0.021 0.000 1.089 46 Q CA -0.690 55.101 55.803 -0.020 0.000 0.824 46 Q CB 2.837 31.567 28.738 -0.014 0.000 1.367 46 Q HN 0.666 nan 8.270 nan 0.000 0.443 47 L N 2.697 123.909 121.223 -0.017 0.000 2.301 47 L HA 0.483 4.823 4.340 0.000 0.000 0.278 47 L C -1.050 175.813 176.870 -0.012 0.000 1.022 47 L CA -0.668 54.162 54.840 -0.016 0.000 0.854 47 L CB 1.253 43.302 42.059 -0.017 0.000 1.226 47 L HN 0.400 nan 8.230 nan 0.000 0.429 48 V N 2.031 121.938 119.914 -0.011 0.000 2.630 48 V HA 0.565 4.686 4.120 0.000 0.000 0.305 48 V C 0.241 176.331 176.094 -0.007 0.000 1.046 48 V CA -0.428 61.866 62.300 -0.009 0.000 0.934 48 V CB 1.995 33.811 31.823 -0.012 0.000 1.003 48 V HN 0.699 nan 8.190 nan 0.000 0.451 49 T N 2.905 117.456 114.554 -0.004 0.000 2.916 49 T HA 0.663 5.013 4.350 0.000 0.000 0.292 49 T C -0.962 173.738 174.700 -0.000 0.000 1.064 49 T CA -0.502 61.597 62.100 -0.002 0.000 1.011 49 T CB 1.374 70.241 68.868 -0.001 0.000 1.152 49 T HN 0.310 nan 8.240 nan 0.000 0.510 50 L N 2.037 123.262 121.223 0.002 0.000 2.436 50 L HA 0.725 5.065 4.340 0.000 0.000 0.265 50 L C 0.882 177.755 176.870 0.005 0.000 1.168 50 L CA 0.475 55.317 54.840 0.005 0.000 0.815 50 L CB 0.964 43.028 42.059 0.007 0.000 1.109 50 L HN 0.870 nan 8.230 nan 0.000 0.462 51 G N 1.825 110.629 108.800 0.007 0.000 2.696 51 G HA2 0.535 4.495 3.960 0.000 0.000 0.295 51 G HA3 0.535 4.495 3.960 0.000 0.000 0.295 51 G C -2.319 172.585 174.900 0.007 0.000 1.398 51 G CA -0.740 44.363 45.100 0.006 0.000 0.920 51 G HN 0.460 nan 8.290 nan 0.000 0.492 52 P HA -0.095 nan 4.420 nan 0.000 0.217 52 P C 0.961 178.266 177.300 0.007 0.000 1.148 52 P CA 1.162 64.265 63.100 0.006 0.000 0.834 52 P CB 0.340 32.043 31.700 0.004 0.000 0.783 53 N N -1.884 116.820 118.700 0.008 0.000 2.170 53 N HA 0.277 5.017 4.740 0.000 0.000 0.222 53 N C 0.749 176.266 175.510 0.012 0.000 1.218 53 N CA 0.577 53.633 53.050 0.009 0.000 0.889 53 N CB 1.746 40.237 38.487 0.007 0.000 1.083 53 N HN 0.145 nan 8.380 nan 0.000 0.520 54 G N 0.223 109.030 108.800 0.012 0.000 2.352 54 G HA2 -0.035 3.925 3.960 0.000 0.000 0.302 54 G HA3 -0.035 3.925 3.960 0.000 0.000 0.302 54 G C -2.011 172.895 174.900 0.010 0.000 1.370 54 G CA -0.811 44.298 45.100 0.014 0.000 0.918 54 G HN -0.120 nan 8.290 nan 0.000 0.610 55 D N 0.455 120.859 120.400 0.008 0.000 2.382 55 D HA 0.390 5.030 4.640 0.000 0.000 0.240 55 D C -0.452 175.848 176.300 0.001 0.000 1.146 55 D CA 0.453 54.454 54.000 0.002 0.000 0.897 55 D CB 1.007 41.805 40.800 -0.003 0.000 1.197 55 D HN 0.262 nan 8.370 nan 0.000 0.432 56 D N 0.458 120.858 120.400 -0.000 0.000 2.278 56 D HA 0.212 4.852 4.640 0.000 0.000 0.245 56 D C -0.436 175.863 176.300 -0.003 0.000 1.052 56 D CA -0.264 53.736 54.000 -0.001 0.000 0.834 56 D CB 1.559 42.359 40.800 -0.000 0.000 1.194 56 D HN 0.013 nan 8.370 nan 0.000 0.481 57 T N 2.746 117.299 114.554 -0.003 0.000 2.733 57 T HA 0.147 4.497 4.350 0.000 0.000 0.294 57 T C 1.344 176.042 174.700 -0.003 0.000 0.956 57 T CA -0.380 61.718 62.100 -0.004 0.000 0.987 57 T CB 0.916 69.782 68.868 -0.003 0.000 0.920 57 T HN 0.081 nan 8.240 nan 0.000 0.470 58 L N 2.905 124.125 121.223 -0.004 0.000 2.307 58 L HA 0.494 4.834 4.340 0.000 0.000 0.211 58 L C 1.091 177.958 176.870 -0.004 0.000 1.099 58 L CA 0.681 55.519 54.840 -0.004 0.000 0.816 58 L CB -0.292 41.764 42.059 -0.005 0.000 0.952 58 L HN 0.777 nan 8.230 nan 0.000 0.455 59 A N -1.803 121.014 122.820 -0.006 0.000 2.577 59 A HA 0.711 5.031 4.320 0.000 0.000 0.297 59 A C -0.680 176.899 177.584 -0.008 0.000 1.060 59 A CA 0.002 52.036 52.037 -0.006 0.000 0.697 59 A CB 1.078 20.072 19.000 -0.011 0.000 1.281 59 A HN 0.012 nan 8.150 nan 0.000 0.402 60 S N -0.174 115.524 115.700 -0.003 0.000 2.625 60 S HA 0.985 5.455 4.470 0.000 0.000 0.271 60 S C -0.596 174.008 174.600 0.006 0.000 1.161 60 S CA -0.237 57.962 58.200 -0.002 0.000 0.820 60 S CB 1.538 64.742 63.200 0.008 0.000 1.137 60 S HN 2.534 nan 8.310 nan 0.000 0.470 61 A N 0.966 123.790 122.820 0.006 0.000 2.520 61 A HA 0.762 5.082 4.320 0.000 0.000 0.298 61 A C -1.488 176.118 177.584 0.037 0.000 1.051 61 A CA -0.507 51.542 52.037 0.019 0.000 0.690 61 A CB 1.359 20.346 19.000 -0.023 0.000 1.281 61 A HN 0.952 nan 8.150 nan 0.000 0.402 62 H N 1.693 120.741 119.070 -0.036 0.000 2.538 62 H HA 0.390 4.946 4.556 0.000 0.000 0.353 62 H C 1.252 176.554 175.328 -0.044 0.000 1.109 62 H CA 0.292 56.305 56.048 -0.057 0.000 1.192 62 H CB 2.362 32.065 29.762 -0.097 0.000 1.555 62 H HN 0.800 nan 8.280 nan 0.000 0.518 63 S N 2.329 117.965 115.700 -0.107 0.000 2.420 63 S HA -0.242 4.228 4.470 0.000 0.000 0.237 63 S C 1.953 176.707 174.600 0.255 0.000 1.023 63 S CA 1.563 59.803 58.200 0.067 0.000 0.991 63 S CB -0.362 62.904 63.200 0.109 0.000 0.792 63 S HN 0.627 nan 8.310 nan 0.000 0.488 64 S N 2.956 118.888 115.700 0.385 0.000 2.387 64 S HA -0.134 4.337 4.470 0.000 0.000 0.226 64 S C 1.405 176.084 174.600 0.130 0.000 1.026 64 S CA 0.889 59.202 58.200 0.188 0.000 0.972 64 S CB -0.764 62.312 63.200 -0.207 0.000 0.814 64 S HN 0.807 nan 8.310 nan 0.000 0.477 65 D N 0.669 121.141 120.400 0.120 0.000 2.352 65 D HA 0.087 4.727 4.640 0.000 0.000 0.236 65 D C 1.310 177.730 176.300 0.201 0.000 1.148 65 D CA -0.173 53.893 54.000 0.110 0.000 0.844 65 D CB 0.149 41.002 40.800 0.089 0.000 0.933 65 D HN 0.339 nan 8.370 nan 0.000 0.507 66 L N 1.238 122.579 121.223 0.196 0.000 2.145 66 L HA 0.190 4.530 4.340 0.000 0.000 0.201 66 L C 2.522 179.592 176.870 0.333 0.000 1.075 66 L CA 1.238 56.212 54.840 0.224 0.000 0.773 66 L CB -0.771 41.285 42.059 -0.005 0.000 0.936 66 L HN 0.097 nan 8.230 nan 0.000 0.451 67 A N -0.733 122.262 122.820 0.293 0.000 1.958 67 A HA -0.329 3.991 4.320 0.000 0.000 0.221 67 A C 2.192 179.863 177.584 0.145 0.000 1.178 67 A CA 1.963 54.155 52.037 0.258 0.000 0.642 67 A CB -0.853 18.251 19.000 0.172 0.000 0.816 67 A HN 0.589 nan 8.150 nan 0.000 0.453 68 E N -1.957 118.264 120.200 0.034 0.000 2.492 68 E HA -0.207 4.143 4.350 0.000 0.000 0.204 68 E C 0.205 176.536 176.600 -0.447 0.000 1.073 68 E CA 1.033 57.301 56.400 -0.220 0.000 0.887 68 E CB -0.146 29.352 29.700 -0.338 0.000 0.813 68 E HN 0.850 nan 8.360 nan 0.000 0.562 69 Y N -2.342 118.028 120.300 0.117 0.000 2.626 69 Y HA 0.333 4.883 4.550 0.000 0.000 0.248 69 Y C 1.218 177.223 175.900 0.175 0.000 1.147 69 Y CA 0.049 58.221 58.100 0.121 0.000 1.219 69 Y CB 1.773 40.293 38.460 0.101 0.000 1.279 69 Y HN 0.124 nan 8.280 nan 0.000 0.541 70 G N -1.236 107.745 108.800 0.301 0.000 2.428 70 G HA2 -0.240 3.720 3.960 0.000 0.000 0.199 70 G HA3 -0.240 3.720 3.960 0.000 0.000 0.199 70 G C 0.007 175.163 174.900 0.428 0.000 1.005 70 G CA -0.576 44.726 45.100 0.337 0.000 0.671 70 G HN 0.266 nan 8.290 nan 0.000 0.485 71 W N 2.808 124.194 121.300 0.143 0.000 2.534 71 W HA 0.311 4.971 4.660 0.000 0.000 0.340 71 W C 0.834 177.331 176.519 -0.036 0.000 1.352 71 W CA 1.262 58.571 57.345 -0.060 0.000 1.305 71 W CB 0.392 29.823 29.460 -0.048 0.000 1.299 71 W HN 0.447 nan 8.180 nan 0.000 0.572 72 E N 3.934 123.846 120.200 -0.480 0.000 2.526 72 E HA 0.196 4.546 4.350 0.000 0.000 0.208 72 E C 0.417 176.301 176.600 -1.194 0.000 0.997 72 E CA 0.002 56.139 56.400 -0.438 0.000 0.961 72 E CB 0.434 30.168 29.700 0.056 0.000 1.030 72 E HN 0.367 nan 8.360 nan 0.000 0.483 73 A N 1.577 123.330 122.820 -1.779 0.000 2.242 73 A HA 0.556 4.876 4.320 0.000 0.000 0.304 73 A C -2.356 174.844 177.584 -0.640 0.000 1.100 73 A CA -1.286 49.814 52.037 -1.561 0.000 0.860 73 A CB 0.066 18.239 19.000 -1.379 0.000 1.168 73 A HN 0.020 nan 8.150 nan 0.000 0.503 74 P HA 0.110 nan 4.420 nan 0.000 0.273 74 P C 0.396 177.788 177.300 0.152 0.000 1.252 74 P CA 0.841 63.851 63.100 -0.151 0.000 0.809 74 P CB 0.296 31.873 31.700 -0.204 0.000 1.017 75 T N -4.846 109.742 114.554 0.057 0.000 3.393 75 T HA 0.442 4.792 4.350 0.000 0.000 0.298 75 T C 0.597 175.296 174.700 -0.001 0.000 1.004 75 T CA -0.250 61.913 62.100 0.105 0.000 0.956 75 T CB -0.716 68.238 68.868 0.143 0.000 1.182 75 T HN 0.460 nan 8.240 nan 0.000 0.497 76 G N 1.807 110.605 108.800 -0.003 0.000 4.683 76 G HA2 0.461 4.421 3.960 0.000 0.000 0.273 76 G HA3 0.461 4.421 3.960 0.000 0.000 0.273 76 G C -0.438 174.478 174.900 0.027 0.000 1.065 76 G CA -0.787 44.303 45.100 -0.016 0.000 0.837 76 G HN 0.608 nan 8.290 nan 0.000 0.526 77 N N -1.619 117.119 118.700 0.064 0.000 2.761 77 N HA 0.460 5.200 4.740 0.000 0.000 0.283 77 N C 1.348 176.905 175.510 0.078 0.000 1.377 77 N CA -1.074 52.032 53.050 0.093 0.000 0.791 77 N CB 0.718 39.288 38.487 0.138 0.000 1.540 77 N HN -0.239 nan 8.380 nan 0.000 0.539 78 M N -0.851 118.809 119.600 0.101 0.000 2.073 78 M HA -0.054 4.426 4.480 0.000 0.000 0.258 78 M C -0.884 175.416 176.300 -0.000 0.000 1.070 78 M CA 2.060 57.393 55.300 0.056 0.000 1.103 78 M CB -2.324 30.316 32.600 0.068 0.000 1.321 78 M HN 0.507 nan 8.290 nan 0.000 0.405 79 P HA -0.074 nan 4.420 nan 0.000 0.218 79 P C 1.875 179.162 177.300 -0.021 0.000 1.149 79 P CA 1.349 64.333 63.100 -0.194 0.000 0.817 79 P CB -0.035 31.627 31.700 -0.064 0.000 0.785 80 S N -1.151 114.524 115.700 -0.042 0.000 2.371 80 S HA -0.080 4.390 4.470 0.000 0.000 0.224 80 S C 1.915 176.448 174.600 -0.112 0.000 1.029 80 S CA 1.153 59.227 58.200 -0.209 0.000 0.978 80 S CB -0.944 62.235 63.200 -0.035 0.000 0.833 80 S HN 0.034 nan 8.310 nan 0.000 0.466 81 A N 0.542 123.353 122.820 -0.014 0.000 1.845 81 A HA -0.097 4.223 4.320 0.000 0.000 0.215 81 A C 1.966 179.576 177.584 0.044 0.000 1.195 81 A CA 1.822 53.859 52.037 0.001 0.000 0.616 81 A CB -1.481 17.532 19.000 0.021 0.000 0.832 81 A HN 0.735 nan 8.150 nan 0.000 0.443 82 Y N 0.626 120.937 120.300 0.017 0.000 2.069 82 Y HA -0.288 4.262 4.550 0.000 0.000 0.278 82 Y C 2.047 177.985 175.900 0.063 0.000 1.175 82 Y CA 2.265 60.426 58.100 0.101 0.000 1.134 82 Y CB -0.380 38.226 38.460 0.243 0.000 0.965 82 Y HN 0.236 nan 8.280 nan 0.000 0.498 83 L N -0.707 120.705 121.223 0.314 0.000 2.042 83 L HA -0.269 4.071 4.340 0.000 0.000 0.210 83 L C 2.388 179.192 176.870 -0.109 0.000 1.076 83 L CA 1.956 56.840 54.840 0.074 0.000 0.749 83 L CB -1.027 40.955 42.059 -0.128 0.000 0.893 83 L HN 0.253 nan 8.230 nan 0.000 0.432 84 T N -0.436 114.043 114.554 -0.124 0.000 2.788 84 T HA -0.135 4.215 4.350 0.000 0.000 0.268 84 T C 1.838 176.464 174.700 -0.123 0.000 1.044 84 T CA 1.302 63.329 62.100 -0.121 0.000 1.139 84 T CB -0.570 68.229 68.868 -0.115 0.000 0.867 84 T HN 0.582 nan 8.240 nan 0.000 0.454 85 G N 1.441 110.153 108.800 -0.147 0.000 2.402 85 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 85 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 85 G C 1.498 176.278 174.900 -0.200 0.000 1.162 85 G CA 0.601 45.600 45.100 -0.167 0.000 0.777 85 G HN 0.405 nan 8.290 nan 0.000 0.539 86 L N 0.331 121.391 121.223 -0.273 0.000 2.017 86 L HA 0.038 4.379 4.340 0.000 0.000 0.208 86 L C 2.513 179.287 176.870 -0.159 0.000 1.073 86 L CA 1.605 56.300 54.840 -0.240 0.000 0.745 86 L CB -0.770 41.151 42.059 -0.230 0.000 0.894 86 L HN 0.190 nan 8.230 nan 0.000 0.432 87 L N 0.128 121.258 121.223 -0.154 0.000 1.989 87 L HA -0.104 4.236 4.340 0.000 0.000 0.211 87 L C 2.543 179.351 176.870 -0.103 0.000 1.071 87 L CA 2.258 57.008 54.840 -0.149 0.000 0.749 87 L CB -1.354 40.611 42.059 -0.156 0.000 0.890 87 L HN 0.305 nan 8.230 nan 0.000 0.431 88 A N -0.531 122.236 122.820 -0.088 0.000 1.908 88 A HA -0.114 4.206 4.320 0.000 0.000 0.218 88 A C 2.364 179.909 177.584 -0.065 0.000 1.181 88 A CA 1.729 53.729 52.037 -0.063 0.000 0.627 88 A CB -1.664 17.300 19.000 -0.060 0.000 0.818 88 A HN 0.557 nan 8.150 nan 0.000 0.445 89 G N -0.152 108.597 108.800 -0.085 0.000 2.440 89 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 89 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 89 G C 1.564 176.425 174.900 -0.065 0.000 1.154 89 G CA 1.126 46.179 45.100 -0.078 0.000 0.767 89 G HN 0.449 nan 8.290 nan 0.000 0.552 90 L N -0.443 120.736 121.223 -0.074 0.000 2.017 90 L HA -0.055 4.285 4.340 0.000 0.000 0.208 90 L C 3.173 180.017 176.870 -0.043 0.000 1.073 90 L CA 1.258 56.061 54.840 -0.061 0.000 0.745 90 L CB -0.406 41.606 42.059 -0.080 0.000 0.894 90 L HN 0.127 nan 8.230 nan 0.000 0.432 91 R N -0.094 120.381 120.500 -0.041 0.000 2.081 91 R HA -0.154 4.187 4.340 0.000 0.000 0.235 91 R C 2.458 178.747 176.300 -0.020 0.000 1.131 91 R CA 1.343 57.429 56.100 -0.022 0.000 0.960 91 R CB -0.560 29.732 30.300 -0.014 0.000 0.856 91 R HN 0.385 nan 8.270 nan 0.000 0.436 92 A N 0.982 123.786 122.820 -0.027 0.000 1.865 92 A HA -0.236 4.084 4.320 0.000 0.000 0.217 92 A C 2.071 179.643 177.584 -0.020 0.000 1.191 92 A CA 1.309 53.332 52.037 -0.023 0.000 0.623 92 A CB -0.515 18.468 19.000 -0.029 0.000 0.826 92 A HN 0.230 nan 8.150 nan 0.000 0.444 93 Q N -0.735 119.050 119.800 -0.025 0.000 2.152 93 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 93 Q C 2.045 178.036 176.000 -0.015 0.000 0.985 93 Q CA 1.631 57.422 55.803 -0.021 0.000 0.863 93 Q CB -0.349 28.374 28.738 -0.026 0.000 0.904 93 Q HN 0.658 nan 8.270 nan 0.000 0.422 94 E N 0.177 120.369 120.200 -0.014 0.000 2.051 94 E HA -0.099 4.251 4.350 0.000 0.000 0.192 94 E C 1.759 178.356 176.600 -0.005 0.000 0.991 94 E CA 1.111 57.506 56.400 -0.008 0.000 0.799 94 E CB -0.185 29.512 29.700 -0.005 0.000 0.748 94 E HN 0.308 nan 8.360 nan 0.000 0.449 95 A N -0.300 122.516 122.820 -0.006 0.000 2.186 95 A HA -0.002 4.318 4.320 0.000 0.000 0.219 95 A C 1.671 179.252 177.584 -0.004 0.000 1.159 95 A CA 1.711 53.746 52.037 -0.004 0.000 0.680 95 A CB -0.452 18.545 19.000 -0.005 0.000 0.787 95 A HN 0.378 nan 8.150 nan 0.000 0.467 96 G N -2.612 106.184 108.800 -0.006 0.000 2.159 96 G HA2 -0.150 3.810 3.960 0.000 0.000 0.227 96 G HA3 -0.150 3.810 3.960 0.000 0.000 0.227 96 G C 0.072 174.969 174.900 -0.006 0.000 0.986 96 G CA 0.002 45.099 45.100 -0.005 0.000 0.651 96 G HN 0.778 nan 8.290 nan 0.000 0.523 97 V N 0.628 120.538 119.914 -0.008 0.000 2.498 97 V HA 0.470 4.591 4.120 0.000 0.000 0.279 97 V C 1.059 177.147 176.094 -0.010 0.000 1.048 97 V CA 0.486 62.781 62.300 -0.009 0.000 0.967 97 V CB 1.505 33.322 31.823 -0.011 0.000 0.988 97 V HN 0.456 nan 8.190 nan 0.000 0.473 98 E N 2.526 122.721 120.200 -0.008 0.000 2.391 98 E HA 0.137 4.487 4.350 0.000 0.000 0.206 98 E C 0.198 176.794 176.600 -0.006 0.000 0.851 98 E CA 0.020 56.416 56.400 -0.008 0.000 1.059 98 E CB 0.882 30.578 29.700 -0.006 0.000 1.065 98 E HN 0.900 nan 8.360 nan 0.000 0.512 99 E N 0.614 120.812 120.200 -0.003 0.000 2.336 99 E HA 0.789 5.139 4.350 0.000 0.000 0.267 99 E C -1.020 175.581 176.600 0.001 0.000 0.906 99 E CA -1.210 55.191 56.400 0.002 0.000 0.781 99 E CB 2.592 32.296 29.700 0.006 0.000 1.261 99 E HN 0.016 nan 8.360 nan 0.000 0.436 100 A N 0.797 123.621 122.820 0.007 0.000 2.586 100 A HA 0.533 4.853 4.320 0.000 0.000 0.291 100 A C -1.547 176.047 177.584 0.017 0.000 1.062 100 A CA -0.731 51.310 52.037 0.007 0.000 0.666 100 A CB 1.535 20.534 19.000 -0.002 0.000 1.281 100 A HN 0.353 nan 8.150 nan 0.000 0.421 101 V N 0.936 120.860 119.914 0.016 0.000 2.555 101 V HA 0.534 4.654 4.120 0.000 0.000 0.302 101 V C -0.316 175.794 176.094 0.027 0.000 1.038 101 V CA -0.609 61.706 62.300 0.026 0.000 0.887 101 V CB 1.524 33.360 31.823 0.022 0.000 0.991 101 V HN 0.908 nan 8.190 nan 0.000 0.434 102 L N 4.013 125.263 121.223 0.045 0.000 2.369 102 L HA 0.386 4.726 4.340 0.000 0.000 0.279 102 L C -0.062 176.830 176.870 0.036 0.000 1.108 102 L CA 0.610 55.479 54.840 0.049 0.000 0.852 102 L CB 0.298 42.415 42.059 0.096 0.000 1.169 102 L HN 0.750 nan 8.230 nan 0.000 0.452 103 D N 5.559 125.966 120.400 0.011 0.000 2.392 103 D HA 0.145 4.786 4.640 0.000 0.000 0.228 103 D C 0.626 176.914 176.300 -0.021 0.000 1.074 103 D CA -0.346 53.650 54.000 -0.006 0.000 0.838 103 D CB 0.908 41.697 40.800 -0.018 0.000 1.067 103 D HN 0.659 nan 8.370 nan 0.000 0.511 104 I N 1.338 121.891 120.570 -0.028 0.000 3.891 104 I HA 0.393 4.564 4.170 0.000 0.000 0.331 104 I C 1.068 177.147 176.117 -0.063 0.000 1.406 104 I CA -0.281 60.982 61.300 -0.062 0.000 1.139 104 I CB -0.037 37.901 38.000 -0.103 0.000 1.056 104 I HN 0.448 nan 8.210 nan 0.000 0.399 105 G N 2.943 111.712 108.800 -0.052 0.000 2.651 105 G HA2 -0.351 3.610 3.960 0.000 0.000 0.315 105 G HA3 -0.351 3.610 3.960 0.000 0.000 0.315 105 G C 0.367 175.238 174.900 -0.049 0.000 1.258 105 G CA 0.695 45.762 45.100 -0.055 0.000 1.002 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 L N 1.599 122.793 121.223 -0.047 0.000 2.629 106 L HA 0.241 4.581 4.340 0.000 0.000 0.230 106 L C 1.181 178.026 176.870 -0.043 0.000 1.151 106 L CA -0.171 54.647 54.840 -0.037 0.000 0.924 106 L CB -0.604 41.438 42.059 -0.028 0.000 1.137 106 L HN 0.339 nan 8.230 nan 0.000 0.457 107 N N -0.956 117.708 118.700 -0.061 0.000 2.408 107 N HA 0.194 4.934 4.740 0.000 0.000 0.260 107 N C -0.219 175.241 175.510 -0.084 0.000 1.242 107 N CA -0.149 52.852 53.050 -0.081 0.000 0.959 107 N CB 0.765 39.183 38.487 -0.115 0.000 1.201 107 N HN -0.051 nan 8.380 nan 0.000 0.511 108 S N 0.909 116.552 115.700 -0.095 0.000 2.489 108 S HA 0.270 4.740 4.470 0.000 0.000 0.291 108 S C -2.133 172.389 174.600 -0.131 0.000 1.151 108 S CA -1.036 57.117 58.200 -0.077 0.000 1.082 108 S CB 1.543 64.714 63.200 -0.048 0.000 1.019 108 S HN 0.421 nan 8.310 nan 0.000 0.492 109 P HA 0.064 nan 4.420 nan 0.000 0.285 109 P C -0.340 177.060 177.300 0.167 0.000 1.521 109 P CA 0.124 63.239 63.100 0.026 0.000 0.792 109 P CB -0.775 31.048 31.700 0.204 0.000 1.613 110 T N 2.581 117.147 114.554 0.019 0.000 2.871 110 T HA 0.065 4.415 4.350 0.000 0.000 0.296 110 T C -2.199 172.659 174.700 0.265 0.000 0.998 110 T CA -0.642 61.515 62.100 0.096 0.000 1.162 110 T CB -0.324 68.549 68.868 0.009 0.000 0.947 110 T HN 0.042 nan 8.240 nan 0.000 0.536 111 P HA 0.161 nan 4.420 nan 0.000 0.264 111 P C 1.082 178.514 177.300 0.220 0.000 1.183 111 P CA 0.788 64.048 63.100 0.267 0.000 0.763 111 P CB 0.257 32.023 31.700 0.109 0.000 0.807 112 G N 1.750 110.722 108.800 0.286 0.000 2.184 112 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 112 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 112 G C 0.608 175.587 174.900 0.131 0.000 0.975 112 G CA 0.307 45.509 45.100 0.170 0.000 0.642 112 G HN 0.578 nan 8.290 nan 0.000 0.536 113 S N -0.299 115.478 115.700 0.128 0.000 2.592 113 S HA 0.248 4.718 4.470 0.000 0.000 0.256 113 S C 1.621 176.199 174.600 -0.036 0.000 1.369 113 S CA 0.583 58.761 58.200 -0.038 0.000 0.984 113 S CB 0.783 63.866 63.200 -0.194 0.000 0.919 113 S HN 0.467 nan 8.310 nan 0.000 0.576 114 K N 0.557 120.914 120.400 -0.070 0.000 2.148 114 K HA -0.100 4.220 4.320 0.000 0.000 0.204 114 K C 2.080 178.644 176.600 -0.060 0.000 1.050 114 K CA 1.269 57.532 56.287 -0.039 0.000 0.942 114 K CB -0.543 31.933 32.500 -0.039 0.000 0.724 114 K HN 0.579 nan 8.250 nan 0.000 0.446 115 V N -1.016 118.798 119.914 -0.167 0.000 2.287 115 V HA -0.253 3.867 4.120 0.000 0.000 0.248 115 V C 1.968 178.034 176.094 -0.048 0.000 1.053 115 V CA 1.534 63.733 62.300 -0.169 0.000 1.027 115 V CB -1.178 30.470 31.823 -0.292 0.000 0.646 115 V HN 0.164 nan 8.190 nan 0.000 0.447 116 F N 1.406 121.359 119.950 0.004 0.000 2.202 116 F HA -0.082 4.445 4.527 0.000 0.000 0.301 116 F C 2.808 178.623 175.800 0.024 0.000 1.082 116 F CA 1.200 59.209 58.000 0.015 0.000 1.313 116 F CB -0.515 38.500 39.000 0.026 0.000 1.024 116 F HN 0.291 nan 8.300 nan 0.000 0.495 117 A N 0.834 123.779 122.820 0.208 0.000 1.877 117 A HA -0.161 4.160 4.320 0.000 0.000 0.216 117 A C 2.108 179.742 177.584 0.083 0.000 1.186 117 A CA 1.437 53.583 52.037 0.182 0.000 0.620 117 A CB -1.019 18.075 19.000 0.157 0.000 0.822 117 A HN 0.391 nan 8.150 nan 0.000 0.443 118 I N -0.442 120.145 120.570 0.027 0.000 2.335 118 I HA -0.318 3.852 4.170 0.000 0.000 0.251 118 I C 2.789 178.871 176.117 -0.058 0.000 1.129 118 I CA 1.868 63.142 61.300 -0.043 0.000 1.402 118 I CB -0.383 37.589 38.000 -0.046 0.000 1.069 118 I HN 0.576 nan 8.210 nan 0.000 0.424 119 Q N 1.038 120.845 119.800 0.013 0.000 2.083 119 Q HA -0.238 4.102 4.340 0.000 0.000 0.198 119 Q C 2.144 178.108 176.000 -0.059 0.000 0.969 119 Q CA 1.471 57.279 55.803 0.009 0.000 0.838 119 Q CB 0.047 28.853 28.738 0.113 0.000 0.900 119 Q HN 0.483 nan 8.270 nan 0.000 0.436 120 E N -0.709 119.475 120.200 -0.027 0.000 2.031 120 E HA -0.167 4.183 4.350 0.000 0.000 0.193 120 E C 1.861 178.330 176.600 -0.219 0.000 0.994 120 E CA 1.104 57.474 56.400 -0.049 0.000 0.800 120 E CB -0.296 29.502 29.700 0.162 0.000 0.752 120 E HN 0.537 nan 8.360 nan 0.000 0.447 121 G N 0.854 109.341 108.800 -0.523 0.000 2.459 121 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 121 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 121 G C 1.666 176.326 174.900 -0.399 0.000 1.183 121 G CA 1.262 45.819 45.100 -0.906 0.000 0.776 121 G HN 0.426 nan 8.290 nan 0.000 0.552 122 A N 0.723 123.385 122.820 -0.262 0.000 1.917 122 A HA -0.047 4.273 4.320 0.000 0.000 0.219 122 A C 2.434 179.935 177.584 -0.139 0.000 1.182 122 A CA 1.555 53.495 52.037 -0.163 0.000 0.633 122 A CB -0.396 18.537 19.000 -0.112 0.000 0.819 122 A HN 0.421 nan 8.150 nan 0.000 0.448 123 I N -0.243 120.236 120.570 -0.153 0.000 2.226 123 I HA -0.222 3.948 4.170 0.000 0.000 0.245 123 I C 1.648 177.691 176.117 -0.122 0.000 1.100 123 I CA 1.448 62.659 61.300 -0.148 0.000 1.374 123 I CB -0.489 37.368 38.000 -0.238 0.000 1.057 123 I HN 0.239 nan 8.210 nan 0.000 0.413 124 D N 1.181 121.508 120.400 -0.123 0.000 2.263 124 D HA -0.102 4.538 4.640 0.000 0.000 0.208 124 D C 2.063 178.326 176.300 -0.062 0.000 0.971 124 D CA 1.180 55.139 54.000 -0.070 0.000 0.867 124 D CB -0.008 40.794 40.800 0.003 0.000 0.929 124 D HN 0.345 nan 8.370 nan 0.000 0.492 125 A N -0.137 122.630 122.820 -0.088 0.000 2.239 125 A HA 0.319 4.639 4.320 0.000 0.000 0.209 125 A C 1.689 179.241 177.584 -0.053 0.000 1.171 125 A CA 1.147 53.141 52.037 -0.071 0.000 0.768 125 A CB -0.181 18.766 19.000 -0.088 0.000 0.790 125 A HN 0.258 nan 8.150 nan 0.000 0.478 126 G N -2.190 106.578 108.800 -0.052 0.000 2.131 126 G HA2 -0.105 3.855 3.960 0.000 0.000 0.201 126 G HA3 -0.105 3.855 3.960 0.000 0.000 0.201 126 G C -0.275 174.605 174.900 -0.035 0.000 1.000 126 G CA 0.073 45.150 45.100 -0.038 0.000 0.680 126 G HN 0.492 nan 8.290 nan 0.000 0.514 127 L N 1.739 122.935 121.223 -0.044 0.000 2.295 127 L HA 0.551 4.891 4.340 0.000 0.000 0.285 127 L C -0.332 176.523 176.870 -0.025 0.000 1.035 127 L CA -0.869 53.951 54.840 -0.034 0.000 0.806 127 L CB 1.232 43.266 42.059 -0.042 0.000 1.214 127 L HN 0.116 nan 8.230 nan 0.000 0.426 128 D N 6.471 126.868 120.400 -0.005 0.000 2.339 128 D HA 0.345 4.986 4.640 0.000 0.000 0.241 128 D C -0.478 175.843 176.300 0.035 0.000 1.183 128 D CA 0.403 54.415 54.000 0.020 0.000 0.859 128 D CB 0.930 41.742 40.800 0.021 0.000 1.067 128 D HN 0.318 nan 8.370 nan 0.000 0.484 129 I N 3.329 123.942 120.570 0.072 0.000 2.512 129 I HA 0.187 4.357 4.170 0.000 0.000 0.287 129 I C -2.461 173.776 176.117 0.201 0.000 1.069 129 I CA -2.246 59.109 61.300 0.092 0.000 1.056 129 I CB 2.479 40.509 38.000 0.051 0.000 1.229 129 I HN -0.101 nan 8.210 nan 0.000 0.429 130 P HA -0.001 nan 4.420 nan 0.000 0.258 130 P C -0.983 176.376 177.300 0.098 0.000 1.172 130 P CA 0.760 63.893 63.100 0.054 0.000 0.762 130 P CB 0.112 31.821 31.700 0.014 0.000 0.764 131 H N 1.512 120.562 119.070 -0.033 0.000 2.947 131 H HA 0.525 5.082 4.556 0.000 0.000 0.290 131 H C -1.321 173.956 175.328 -0.084 0.000 1.430 131 H CA -0.900 55.113 56.048 -0.059 0.000 1.189 131 H CB 1.456 31.186 29.762 -0.053 0.000 1.875 131 H HN 0.193 nan 8.280 nan 0.000 0.568 132 N N 0.663 119.337 118.700 -0.044 0.000 2.581 132 N HA 0.059 4.799 4.740 0.000 0.000 0.279 132 N C -0.322 175.160 175.510 -0.046 0.000 1.124 132 N CA -0.248 52.736 53.050 -0.110 0.000 0.833 132 N CB 1.361 39.758 38.487 -0.150 0.000 1.338 132 N HN 0.516 nan 8.380 nan 0.000 0.533 133 D N 1.239 121.666 120.400 0.046 0.000 2.149 133 D HA -0.235 4.405 4.640 0.000 0.000 0.194 133 D C 0.508 176.796 176.300 -0.020 0.000 1.001 133 D CA 1.715 55.742 54.000 0.045 0.000 0.849 133 D CB 0.115 40.946 40.800 0.051 0.000 0.939 133 D HN 0.767 nan 8.370 nan 0.000 0.449 134 D N -0.444 119.930 120.400 -0.043 0.000 2.344 134 D HA -0.005 4.635 4.640 0.000 0.000 0.242 134 D C 0.974 177.228 176.300 -0.077 0.000 1.159 134 D CA -0.062 53.912 54.000 -0.043 0.000 0.859 134 D CB 0.412 41.193 40.800 -0.032 0.000 0.925 134 D HN 0.026 nan 8.370 nan 0.000 0.510 135 V N -0.146 119.678 119.914 -0.151 0.000 3.432 135 V HA 0.281 4.401 4.120 0.000 0.000 0.298 135 V C -0.040 175.905 176.094 -0.248 0.000 1.464 135 V CA -0.212 61.934 62.300 -0.258 0.000 1.046 135 V CB -0.008 31.505 31.823 -0.517 0.000 0.887 135 V HN 0.230 nan 8.190 nan 0.000 0.441 136 L N 1.145 122.299 121.223 -0.116 0.000 2.375 136 L HA 0.760 5.100 4.340 0.000 0.000 0.268 136 L C 0.665 177.578 176.870 0.071 0.000 1.058 136 L CA -0.203 54.649 54.840 0.020 0.000 0.803 136 L CB 1.173 43.258 42.059 0.044 0.000 1.212 136 L HN 0.162 nan 8.230 nan 0.000 0.451 137 A N 0.889 123.777 122.820 0.114 0.000 2.332 137 A HA 0.228 4.548 4.320 0.000 0.000 0.258 137 A C -0.348 177.302 177.584 0.110 0.000 1.087 137 A CA -0.620 51.464 52.037 0.079 0.000 0.802 137 A CB 0.101 19.125 19.000 0.040 0.000 1.042 137 A HN 0.805 nan 8.150 nan 0.000 0.489 138 D N 0.873 121.324 120.400 0.086 0.000 2.390 138 D HA -0.119 4.521 4.640 0.000 0.000 0.249 138 D C 1.123 177.550 176.300 0.211 0.000 1.144 138 D CA -0.528 53.552 54.000 0.134 0.000 0.880 138 D CB 0.421 41.276 40.800 0.091 0.000 1.182 138 D HN 0.830 nan 8.370 nan 0.000 0.451 139 W N 2.030 123.334 121.300 0.006 0.000 2.207 139 W HA -0.398 4.262 4.660 0.000 0.000 0.335 139 W C 1.576 178.083 176.519 -0.021 0.000 1.370 139 W CA 1.352 58.699 57.345 0.002 0.000 1.396 139 W CB 0.090 29.562 29.460 0.020 0.000 1.095 139 W HN 0.444 nan 8.180 nan 0.000 0.490 140 Q N -0.184 119.608 119.800 -0.013 0.000 2.020 140 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 140 Q C 2.144 178.040 176.000 -0.174 0.000 0.982 140 Q CA 1.918 57.623 55.803 -0.163 0.000 0.838 140 Q CB -1.043 27.675 28.738 -0.034 0.000 0.899 140 Q HN 0.463 nan 8.270 nan 0.000 0.423 141 R N 0.188 120.644 120.500 -0.074 0.000 2.200 141 R HA -0.100 4.240 4.340 0.000 0.000 0.234 141 R C 1.781 178.007 176.300 -0.124 0.000 1.127 141 R CA 1.464 57.532 56.100 -0.054 0.000 0.989 141 R CB 0.091 30.276 30.300 -0.190 0.000 0.869 141 R HN 0.233 nan 8.270 nan 0.000 0.459 142 T N -0.058 114.344 114.554 -0.252 0.000 2.812 142 T HA -0.038 4.312 4.350 0.000 0.000 0.264 142 T C 1.692 175.809 174.700 -0.972 0.000 1.042 142 T CA 0.980 62.836 62.100 -0.407 0.000 1.140 142 T CB -0.102 68.593 68.868 -0.288 0.000 0.870 142 T HN 0.327 nan 8.240 nan 0.000 0.445 143 R N 0.434 120.258 120.500 -1.127 0.000 2.120 143 R HA 0.055 4.395 4.340 0.000 0.000 0.234 143 R C 1.658 177.553 176.300 -0.674 0.000 1.123 143 R CA 1.052 56.386 56.100 -1.276 0.000 0.975 143 R CB -0.111 29.805 30.300 -0.641 0.000 0.866 143 R HN 0.535 nan 8.270 nan 0.000 0.446 144 G N -1.531 107.062 108.800 -0.345 0.000 2.145 144 G HA2 -0.186 3.775 3.960 0.000 0.000 0.145 144 G HA3 -0.186 3.775 3.960 0.000 0.000 0.145 144 G C 0.657 175.446 174.900 -0.185 0.000 1.017 144 G CA 0.088 45.066 45.100 -0.203 0.000 0.682 144 G HN 0.381 nan 8.290 nan 0.000 0.504 145 A N 0.770 123.549 122.820 -0.069 0.000 1.933 145 A HA -0.033 4.287 4.320 0.000 0.000 0.218 145 A C 2.107 179.684 177.584 -0.012 0.000 1.175 145 A CA 2.330 54.343 52.037 -0.040 0.000 0.628 145 A CB -0.766 18.223 19.000 -0.019 0.000 0.814 145 A HN 1.252 nan 8.150 nan 0.000 0.444 146 H N -0.754 118.283 119.070 -0.055 0.000 2.421 146 H HA -0.048 4.508 4.556 0.000 0.000 0.298 146 H C 1.972 177.304 175.328 0.006 0.000 1.087 146 H CA 1.415 57.445 56.048 -0.031 0.000 1.330 146 H CB -0.856 28.877 29.762 -0.049 0.000 1.388 146 H HN 0.522 nan 8.280 nan 0.000 0.526 147 I N 0.938 121.189 120.570 -0.532 0.000 2.333 147 I HA -0.106 4.064 4.170 0.000 0.000 0.246 147 I C 2.612 178.668 176.117 -0.102 0.000 1.106 147 I CA 1.107 62.243 61.300 -0.273 0.000 1.411 147 I CB -0.406 37.403 38.000 -0.320 0.000 1.082 147 I HN 0.275 nan 8.210 nan 0.000 0.420 148 A N 0.691 123.431 122.820 -0.133 0.000 1.865 148 A HA -0.256 4.064 4.320 0.000 0.000 0.217 148 A C 2.066 179.620 177.584 -0.049 0.000 1.191 148 A CA 1.923 53.897 52.037 -0.105 0.000 0.623 148 A CB -0.812 18.132 19.000 -0.093 0.000 0.826 148 A HN 0.589 nan 8.150 nan 0.000 0.444 149 E N -1.980 118.215 120.200 -0.008 0.000 2.463 149 E HA -0.169 4.181 4.350 0.000 0.000 0.201 149 E C 1.470 178.129 176.600 0.098 0.000 1.045 149 E CA 0.875 57.293 56.400 0.030 0.000 0.872 149 E CB -0.160 29.565 29.700 0.041 0.000 0.797 149 E HN 0.800 nan 8.360 nan 0.000 0.538 150 Y N 1.087 121.351 120.300 -0.061 0.000 2.436 150 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 150 Y C 1.768 177.634 175.900 -0.056 0.000 1.112 150 Y CA 0.660 58.734 58.100 -0.044 0.000 1.220 150 Y CB 0.300 38.738 38.460 -0.037 0.000 1.073 150 Y HN -0.084 nan 8.280 nan 0.000 0.552 151 D N -0.006 120.325 120.400 -0.115 0.000 2.317 151 D HA -0.131 4.510 4.640 0.000 0.000 0.211 151 D C 1.442 177.647 176.300 -0.157 0.000 0.966 151 D CA 0.602 54.475 54.000 -0.211 0.000 0.876 151 D CB 0.289 40.964 40.800 -0.208 0.000 0.927 151 D HN 0.354 nan 8.370 nan 0.000 0.519 152 E N 0.588 120.730 120.200 -0.096 0.000 2.077 152 E HA -0.093 4.257 4.350 0.000 0.000 0.193 152 E C 1.112 177.669 176.600 -0.073 0.000 0.989 152 E CA 0.867 57.226 56.400 -0.068 0.000 0.800 152 E CB -0.082 29.599 29.700 -0.032 0.000 0.746 152 E HN 0.345 nan 8.360 nan 0.000 0.452 153 Q N 0.417 120.169 119.800 -0.080 0.000 2.292 153 Q HA 0.033 4.373 4.340 0.000 0.000 0.235 153 Q C 0.647 176.562 176.000 -0.142 0.000 0.910 153 Q CA -0.508 55.248 55.803 -0.080 0.000 0.952 153 Q CB 0.002 28.717 28.738 -0.039 0.000 1.089 153 Q HN 0.181 nan 8.270 nan 0.000 0.431 154 L N 1.225 122.367 121.223 -0.136 0.000 2.040 154 L HA -0.301 4.039 4.340 0.000 0.000 0.247 154 L C 1.509 178.313 176.870 -0.111 0.000 1.056 154 L CA 2.687 57.443 54.840 -0.140 0.000 0.954 154 L CB -0.199 41.796 42.059 -0.107 0.000 0.949 154 L HN 0.654 nan 8.230 nan 0.000 0.440 155 E N -2.393 117.760 120.200 -0.079 0.000 4.280 155 E HA -0.215 4.135 4.350 0.000 0.000 0.363 155 E C -0.521 176.046 176.600 -0.055 0.000 0.588 155 E CA 1.085 57.450 56.400 -0.058 0.000 1.520 155 E CB -0.925 28.743 29.700 -0.053 0.000 1.861 155 E HN 0.727 nan 8.360 nan 0.000 0.402 156 E N 0.321 120.478 120.200 -0.071 0.000 2.343 156 E HA 0.326 4.676 4.350 0.000 0.000 0.286 156 E C -2.832 173.726 176.600 -0.071 0.000 0.915 156 E CA -1.853 54.513 56.400 -0.057 0.000 0.784 156 E CB 2.011 31.683 29.700 -0.047 0.000 1.251 156 E HN -0.067 nan 8.360 nan 0.000 0.407 157 P HA -0.078 nan 4.420 nan 0.000 0.261 157 P C 0.399 177.690 177.300 -0.016 0.000 1.183 157 P CA -0.089 62.987 63.100 -0.040 0.000 0.761 157 P CB 0.496 32.195 31.700 -0.002 0.000 0.785 158 L N 4.204 125.395 121.223 -0.055 0.000 2.275 158 L HA -0.020 4.321 4.340 0.000 0.000 0.215 158 L C 0.100 177.152 176.870 0.303 0.000 1.119 158 L CA 1.661 56.510 54.840 0.015 0.000 0.790 158 L CB -0.587 41.413 42.059 -0.098 0.000 0.919 158 L HN 0.247 nan 8.230 nan 0.000 0.443 159 Y N -1.044 119.258 120.300 0.004 0.000 2.335 159 Y HA 0.322 4.872 4.550 0.000 0.000 0.338 159 Y C 1.365 177.278 175.900 0.022 0.000 0.977 159 Y CA -0.975 57.145 58.100 0.033 0.000 1.114 159 Y CB 1.469 39.977 38.460 0.079 0.000 1.182 159 Y HN -0.089 nan 8.280 nan 0.000 0.463 160 S N 2.878 118.651 115.700 0.122 0.000 2.326 160 S HA 0.044 4.514 4.470 0.000 0.000 0.211 160 S C 1.172 175.809 174.600 0.061 0.000 1.031 160 S CA 0.788 59.026 58.200 0.062 0.000 0.985 160 S CB -0.681 62.531 63.200 0.020 0.000 0.961 160 S HN 0.937 nan 8.310 nan 0.000 0.436 161 G N 1.455 110.274 108.800 0.031 0.000 2.647 161 G HA2 0.078 4.038 3.960 0.000 0.000 0.234 161 G HA3 0.078 4.038 3.960 0.000 0.000 0.234 161 G C -0.452 174.509 174.900 0.102 0.000 1.252 161 G CA -0.218 44.906 45.100 0.040 0.000 0.846 161 G HN 0.545 nan 8.290 nan 0.000 0.589 162 D N 0.619 121.075 120.400 0.094 0.000 2.435 162 D HA 0.172 4.812 4.640 0.000 0.000 0.230 162 D C -1.126 175.285 176.300 0.186 0.000 1.215 162 D CA -0.122 53.944 54.000 0.110 0.000 0.947 162 D CB 0.035 40.870 40.800 0.057 0.000 1.048 162 D HN 0.066 nan 8.370 nan 0.000 0.512 163 F N 4.643 124.641 119.950 0.079 0.000 2.646 163 F HA 0.169 4.696 4.527 0.000 0.000 0.364 163 F C -0.657 175.202 175.800 0.099 0.000 1.137 163 F CA -0.775 57.280 58.000 0.091 0.000 1.085 163 F CB 0.221 39.300 39.000 0.132 0.000 1.331 163 F HN 0.339 nan 8.300 nan 0.000 0.472 164 D N 3.274 123.435 120.400 -0.399 0.000 7.980 164 D HA -0.180 4.460 4.640 0.000 0.000 0.340 164 D C -0.092 176.093 176.300 -0.191 0.000 2.772 164 D CA 1.143 54.920 54.000 -0.371 0.000 1.761 164 D CB -0.849 39.599 40.800 -0.587 0.000 1.180 164 D HN 0.681 nan 8.370 nan 0.000 1.248 165 A N -0.881 121.827 122.820 -0.187 0.000 1.995 165 A HA 0.675 4.995 4.320 0.000 0.000 0.200 165 A C 1.959 179.436 177.584 -0.178 0.000 1.566 165 A CA 1.170 53.123 52.037 -0.139 0.000 0.895 165 A CB -0.437 18.500 19.000 -0.105 0.000 1.046 165 A HN 1.435 nan 8.150 nan 0.000 0.523 166 A N 0.061 122.773 122.820 -0.181 0.000 2.307 166 A HA 0.436 4.756 4.320 0.000 0.000 0.218 166 A C -0.202 177.254 177.584 -0.213 0.000 1.228 166 A CA 0.424 52.356 52.037 -0.175 0.000 0.857 166 A CB -0.363 18.560 19.000 -0.128 0.000 0.897 166 A HN 0.476 nan 8.150 nan 0.000 0.495 167 D N -1.952 118.280 120.400 -0.281 0.000 10.852 167 D HA -0.156 4.484 4.640 0.000 0.000 0.361 167 D C -0.700 175.486 176.300 -0.189 0.000 3.101 167 D CA 1.075 54.900 54.000 -0.291 0.000 2.575 167 D CB -0.471 40.133 40.800 -0.327 0.000 1.168 167 D HN 0.273 nan 8.370 nan 0.000 0.953 168 L N 0.774 121.938 121.223 -0.098 0.000 2.529 168 L HA 0.231 4.571 4.340 0.000 0.000 0.258 168 L C -1.857 175.076 176.870 0.106 0.000 1.032 168 L CA -1.491 53.336 54.840 -0.021 0.000 0.899 168 L CB 2.039 44.057 42.059 -0.069 0.000 1.174 168 L HN 0.101 nan 8.230 nan 0.000 0.458 169 P HA -0.106 nan 4.420 nan 0.000 0.228 169 P C 0.850 178.275 177.300 0.209 0.000 1.151 169 P CA 0.879 64.043 63.100 0.108 0.000 0.770 169 P CB 0.444 32.142 31.700 -0.004 0.000 0.786 170 E N -1.748 118.545 120.200 0.154 0.000 2.072 170 E HA -0.205 4.145 4.350 0.000 0.000 0.191 170 E C 1.880 178.631 176.600 0.252 0.000 0.985 170 E CA 1.016 57.509 56.400 0.155 0.000 0.801 170 E CB -1.084 28.662 29.700 0.077 0.000 0.750 170 E HN 0.484 nan 8.360 nan 0.000 0.452 171 H N -1.341 117.825 119.070 0.159 0.000 2.460 171 H HA -0.193 4.363 4.556 0.000 0.000 0.297 171 H C 1.770 177.322 175.328 0.373 0.000 1.103 171 H CA 1.006 57.172 56.048 0.197 0.000 1.292 171 H CB -0.024 29.825 29.762 0.146 0.000 1.376 171 H HN 0.229 nan 8.280 nan 0.000 0.531 172 F N 1.642 121.825 119.950 0.388 0.000 2.084 172 F HA -0.183 4.344 4.527 0.000 0.000 0.296 172 F C 2.022 177.944 175.800 0.203 0.000 1.111 172 F CA 1.674 59.891 58.000 0.361 0.000 1.224 172 F CB -0.416 38.684 39.000 0.167 0.000 0.991 172 F HN 0.165 nan 8.300 nan 0.000 0.471 173 D N 0.415 120.854 120.400 0.065 0.000 2.149 173 D HA -0.208 4.432 4.640 0.000 0.000 0.198 173 D C 1.965 178.258 176.300 -0.013 0.000 0.990 173 D CA 1.812 55.780 54.000 -0.054 0.000 0.839 173 D CB -0.412 40.436 40.800 0.080 0.000 0.948 173 D HN 0.564 nan 8.370 nan 0.000 0.460 174 E N 0.241 120.506 120.200 0.109 0.000 2.106 174 E HA -0.130 4.220 4.350 0.000 0.000 0.192 174 E C 2.128 178.815 176.600 0.146 0.000 0.984 174 E CA 0.264 56.746 56.400 0.136 0.000 0.806 174 E CB 0.002 29.815 29.700 0.188 0.000 0.750 174 E HN 0.105 nan 8.360 nan 0.000 0.458 175 L N 1.443 122.783 121.223 0.195 0.000 2.072 175 L HA -0.080 4.260 4.340 0.000 0.000 0.205 175 L C 2.401 179.260 176.870 -0.019 0.000 1.079 175 L CA 1.608 56.547 54.840 0.165 0.000 0.752 175 L CB -0.386 41.848 42.059 0.292 0.000 0.906 175 L HN -0.085 nan 8.230 nan 0.000 0.436 176 R N -0.407 119.977 120.500 -0.192 0.000 2.083 176 R HA -0.256 4.084 4.340 0.000 0.000 0.237 176 R C 2.222 178.484 176.300 -0.063 0.000 1.137 176 R CA 1.778 57.766 56.100 -0.186 0.000 0.951 176 R CB -0.330 29.753 30.300 -0.362 0.000 0.851 176 R HN 0.446 nan 8.270 nan 0.000 0.434 177 E N 0.112 120.287 120.200 -0.041 0.000 2.086 177 E HA -0.192 4.158 4.350 0.000 0.000 0.200 177 E C 1.653 178.263 176.600 0.016 0.000 1.012 177 E CA 2.678 59.081 56.400 0.005 0.000 0.812 177 E CB -0.474 29.242 29.700 0.026 0.000 0.743 177 E HN 0.395 nan 8.360 nan 0.000 0.453 178 T N 0.935 115.507 114.554 0.030 0.000 2.684 178 T HA -0.132 4.218 4.350 0.000 0.000 0.267 178 T C 1.894 176.594 174.700 -0.001 0.000 1.036 178 T CA 1.622 63.749 62.100 0.044 0.000 1.148 178 T CB -0.343 68.584 68.868 0.097 0.000 0.863 178 T HN 0.140 nan 8.240 nan 0.000 0.436 179 L N 0.257 121.450 121.223 -0.050 0.000 2.046 179 L HA -0.066 4.274 4.340 0.000 0.000 0.208 179 L C 2.328 179.163 176.870 -0.058 0.000 1.077 179 L CA 0.782 55.558 54.840 -0.107 0.000 0.747 179 L CB -0.681 41.295 42.059 -0.138 0.000 0.896 179 L HN 0.202 nan 8.230 nan 0.000 0.432 180 L N -0.332 120.876 121.223 -0.026 0.000 2.349 180 L HA -0.120 4.220 4.340 0.000 0.000 0.220 180 L C 1.205 178.072 176.870 -0.005 0.000 1.130 180 L CA 1.170 56.005 54.840 -0.010 0.000 0.791 180 L CB -1.003 41.060 42.059 0.007 0.000 0.918 180 L HN 0.260 nan 8.230 nan 0.000 0.444 181 D N -0.379 120.020 120.400 -0.001 0.000 2.382 181 D HA 0.037 4.677 4.640 0.000 0.000 0.245 181 D C 1.045 177.348 176.300 0.006 0.000 1.120 181 D CA 0.494 54.500 54.000 0.009 0.000 0.890 181 D CB 1.576 42.389 40.800 0.022 0.000 1.201 181 D HN 0.158 nan 8.370 nan 0.000 0.433 182 G N 2.504 111.309 108.800 0.009 0.000 3.262 182 G HA2 -0.055 3.905 3.960 0.000 0.000 0.228 182 G HA3 -0.055 3.905 3.960 0.000 0.000 0.228 182 G C 0.661 175.571 174.900 0.017 0.000 1.197 182 G CA -0.144 44.962 45.100 0.009 0.000 0.819 182 G HN 0.488 nan 8.290 nan 0.000 0.531 183 D N -0.217 120.199 120.400 0.027 0.000 2.422 183 D HA 0.065 4.705 4.640 0.000 0.000 0.218 183 D C 1.364 177.697 176.300 0.054 0.000 1.047 183 D CA -0.481 53.541 54.000 0.037 0.000 0.885 183 D CB 0.795 41.618 40.800 0.038 0.000 1.035 183 D HN 0.314 nan 8.370 nan 0.000 0.502 184 I N 2.196 122.803 120.570 0.062 0.000 3.017 184 I HA -0.182 3.988 4.170 0.000 0.000 0.310 184 I C -0.095 176.097 176.117 0.125 0.000 1.220 184 I CA 0.554 61.919 61.300 0.109 0.000 1.450 184 I CB 0.550 38.581 38.000 0.052 0.000 1.317 184 I HN -0.126 nan 8.210 nan 0.000 0.570 185 E N 7.820 128.145 120.200 0.209 0.000 2.052 185 E HA 0.270 4.620 4.350 0.000 0.000 0.283 185 E C -0.485 176.258 176.600 0.239 0.000 1.071 185 E CA -0.302 56.202 56.400 0.173 0.000 0.851 185 E CB 0.811 30.587 29.700 0.127 0.000 1.066 185 E HN 0.488 nan 8.360 nan 0.000 0.396 186 L N 0.000 121.303 121.223 0.134 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.908 54.840 0.114 0.000 0.813 186 L CB 0.000 42.081 42.059 0.036 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502