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 1vqm_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 0.000 177.377 177.584 -0.345 0.000 1.274 1 A CA 0.000 51.793 52.037 -0.407 0.000 0.836 1 A CB 0.000 18.679 19.000 -0.534 0.000 0.831 2 T N 0.384 114.636 114.554 -0.502 0.000 2.746 2 T HA 0.377 4.727 4.350 0.000 0.000 0.267 2 T C 1.038 175.702 174.700 -0.060 0.000 1.039 2 T CA 1.960 63.937 62.100 -0.205 0.000 1.142 2 T CB -0.218 68.585 68.868 -0.110 0.000 0.866 2 T HN 1.553 nan 8.240 nan 0.000 0.444 3 G N -0.230 108.576 108.800 0.010 0.000 2.488 3 G HA2 0.435 4.395 3.960 0.000 0.000 0.301 3 G HA3 0.435 4.395 3.960 0.000 0.000 0.301 3 G C -2.433 172.512 174.900 0.076 0.000 1.339 3 G CA -0.814 44.310 45.100 0.040 0.000 0.803 3 G HN -0.192 nan 8.290 nan 0.000 0.482 4 P HA -0.064 nan 4.420 nan 0.000 0.217 4 P C 1.587 178.923 177.300 0.060 0.000 1.148 4 P CA 0.938 64.067 63.100 0.048 0.000 0.828 4 P CB 0.238 31.956 31.700 0.030 0.000 0.783 5 R N -2.269 118.272 120.500 0.068 0.000 2.297 5 R HA 0.039 4.379 4.340 0.000 0.000 0.197 5 R C 0.422 176.761 176.300 0.066 0.000 0.943 5 R CA -0.286 55.845 56.100 0.052 0.000 1.038 5 R CB -0.398 29.924 30.300 0.037 0.000 0.957 5 R HN 0.121 nan 8.270 nan 0.000 0.484 6 Y N 1.516 121.813 120.300 -0.004 0.000 2.511 6 Y HA 0.017 4.567 4.550 0.000 0.000 0.332 6 Y C -0.299 175.597 175.900 -0.007 0.000 1.177 6 Y CA 0.053 58.150 58.100 -0.005 0.000 1.422 6 Y CB 0.591 39.048 38.460 -0.004 0.000 1.271 6 Y HN -0.237 nan 8.280 nan 0.000 0.550 7 K N 5.241 125.273 120.400 -0.614 0.000 2.334 7 K HA 0.416 4.736 4.320 0.000 0.000 0.265 7 K C -1.905 174.472 176.600 -0.372 0.000 1.039 7 K CA -0.454 55.612 56.287 -0.369 0.000 0.920 7 K CB 0.340 32.664 32.500 -0.294 0.000 1.160 7 K HN 0.450 nan 8.250 nan 0.000 0.451 8 V N 7.387 127.268 119.914 -0.055 0.000 2.432 8 V HA 0.334 4.454 4.120 0.000 0.000 0.275 8 V C -1.846 174.243 176.094 -0.009 0.000 1.043 8 V CA -1.746 60.592 62.300 0.064 0.000 0.925 8 V CB 0.930 32.838 31.823 0.143 0.000 0.985 8 V HN 0.798 nan 8.190 nan 0.000 0.466 9 P HA 0.142 nan 4.420 nan 0.000 0.270 9 P C 0.065 177.343 177.300 -0.037 0.000 1.227 9 P CA -0.214 62.867 63.100 -0.033 0.000 0.788 9 P CB 0.366 32.065 31.700 -0.002 0.000 0.926 10 M N 1.324 120.868 119.600 -0.094 0.000 2.252 10 M HA 0.011 4.492 4.480 0.000 0.000 0.333 10 M C 2.004 178.297 176.300 -0.013 0.000 1.111 10 M CA 0.441 55.677 55.300 -0.106 0.000 1.140 10 M CB 0.192 32.615 32.600 -0.295 0.000 1.538 10 M HN 0.401 nan 8.290 nan 0.000 0.448 11 R N 1.693 122.202 120.500 0.015 0.000 2.112 11 R HA -0.185 4.155 4.340 0.000 0.000 0.242 11 R C 1.741 178.092 176.300 0.084 0.000 1.137 11 R CA 1.986 58.114 56.100 0.048 0.000 0.944 11 R CB -0.046 30.280 30.300 0.044 0.000 0.857 11 R HN 0.594 nan 8.270 nan 0.000 0.435 12 R N -0.208 120.378 120.500 0.143 0.000 2.328 12 R HA -0.108 4.232 4.340 0.000 0.000 0.207 12 R C 2.043 178.467 176.300 0.205 0.000 1.056 12 R CA 0.716 56.924 56.100 0.180 0.000 1.016 12 R CB -0.079 30.360 30.300 0.231 0.000 0.872 12 R HN 0.102 nan 8.270 nan 0.000 0.471 13 R N 1.123 121.737 120.500 0.190 0.000 2.090 13 R HA 0.042 4.382 4.340 0.000 0.000 0.219 13 R C 1.991 178.346 176.300 0.090 0.000 1.100 13 R CA 1.140 57.333 56.100 0.154 0.000 0.991 13 R CB -0.039 30.319 30.300 0.098 0.000 0.893 13 R HN 0.046 nan 8.270 nan 0.000 0.443 14 R N 0.728 121.269 120.500 0.069 0.000 2.080 14 R HA -0.106 4.234 4.340 0.000 0.000 0.236 14 R C 1.985 178.317 176.300 0.053 0.000 1.137 14 R CA 1.899 58.033 56.100 0.057 0.000 0.943 14 R CB -0.550 29.780 30.300 0.051 0.000 0.846 14 R HN 0.381 nan 8.270 nan 0.000 0.431 15 E N 0.628 120.860 120.200 0.054 0.000 2.331 15 E HA -0.093 4.257 4.350 0.000 0.000 0.199 15 E C 0.598 177.223 176.600 0.042 0.000 1.008 15 E CA 0.563 56.989 56.400 0.044 0.000 0.843 15 E CB -0.087 29.639 29.700 0.044 0.000 0.761 15 E HN 0.446 nan 8.360 nan 0.000 0.507 16 A N 1.018 123.870 122.820 0.053 0.000 2.791 16 A HA -0.291 4.029 4.320 0.000 0.000 0.292 16 A C 1.075 178.678 177.584 0.030 0.000 1.487 16 A CA 1.344 53.408 52.037 0.046 0.000 0.760 16 A CB -1.856 17.165 19.000 0.035 0.000 1.031 16 A HN 0.402 nan 8.150 nan 0.000 0.503 17 R N -1.241 119.277 120.500 0.030 0.000 2.316 17 R HA 0.153 4.494 4.340 0.000 0.000 0.201 17 R C -0.050 176.230 176.300 -0.033 0.000 0.888 17 R CA 0.899 57.000 56.100 0.002 0.000 1.041 17 R CB 0.559 30.862 30.300 0.005 0.000 1.115 17 R HN 0.439 nan 8.270 nan 0.000 0.559 18 T N 1.092 115.621 114.554 -0.040 0.000 2.812 18 T HA 0.112 4.462 4.350 0.000 0.000 0.282 18 T C -1.359 173.250 174.700 -0.152 0.000 0.990 18 T CA -0.647 61.342 62.100 -0.185 0.000 0.960 18 T CB 2.087 70.697 68.868 -0.429 0.000 0.948 18 T HN -0.071 nan 8.240 nan 0.000 0.438 19 D N 2.037 122.350 120.400 -0.145 0.000 2.479 19 D HA 0.203 4.843 4.640 0.000 0.000 0.218 19 D C 0.465 176.715 176.300 -0.084 0.000 1.131 19 D CA -0.503 53.481 54.000 -0.026 0.000 0.916 19 D CB 0.193 40.996 40.800 0.005 0.000 1.022 19 D HN 0.467 nan 8.370 nan 0.000 0.515 20 Y N 1.771 122.072 120.300 0.002 0.000 2.207 20 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 20 Y C 2.297 178.143 175.900 -0.090 0.000 1.156 20 Y CA 1.303 59.366 58.100 -0.061 0.000 1.182 20 Y CB -0.132 38.258 38.460 -0.117 0.000 0.979 20 Y HN 0.629 nan 8.280 nan 0.000 0.521 21 H N -0.533 118.613 119.070 0.127 0.000 2.387 21 H HA -0.193 4.363 4.556 0.000 0.000 0.299 21 H C 2.151 177.500 175.328 0.035 0.000 1.090 21 H CA 1.818 57.909 56.048 0.072 0.000 1.332 21 H CB -0.153 29.641 29.762 0.054 0.000 1.386 21 H HN 0.474 nan 8.280 nan 0.000 0.516 22 Q N 0.935 120.807 119.800 0.120 0.000 2.123 22 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 22 Q C 2.445 178.451 176.000 0.009 0.000 0.966 22 Q CA 0.943 56.778 55.803 0.053 0.000 0.845 22 Q CB 0.201 28.955 28.738 0.026 0.000 0.907 22 Q HN 0.193 nan 8.270 nan 0.000 0.439 23 R N 0.180 120.658 120.500 -0.036 0.000 2.080 23 R HA -0.205 4.135 4.340 0.000 0.000 0.236 23 R C 2.241 178.528 176.300 -0.021 0.000 1.137 23 R CA 1.653 57.711 56.100 -0.070 0.000 0.943 23 R CB -0.704 29.491 30.300 -0.176 0.000 0.846 23 R HN 0.348 nan 8.270 nan 0.000 0.431 24 L N 1.019 122.244 121.223 0.004 0.000 1.971 24 L HA -0.171 4.169 4.340 0.000 0.000 0.215 24 L C 2.211 179.093 176.870 0.020 0.000 1.072 24 L CA 2.008 56.858 54.840 0.017 0.000 0.758 24 L CB -0.640 41.428 42.059 0.016 0.000 0.889 24 L HN 0.156 nan 8.230 nan 0.000 0.433 25 R N -1.344 119.175 120.500 0.033 0.000 2.139 25 R HA -0.183 4.158 4.340 0.000 0.000 0.243 25 R C 2.081 178.392 176.300 0.019 0.000 1.145 25 R CA 1.371 57.490 56.100 0.031 0.000 0.976 25 R CB -0.476 29.849 30.300 0.042 0.000 0.866 25 R HN 0.277 nan 8.270 nan 0.000 0.449 26 L N 0.241 121.470 121.223 0.011 0.000 2.027 26 L HA -0.079 4.261 4.340 0.000 0.000 0.206 26 L C 1.872 178.743 176.870 0.002 0.000 1.074 26 L CA 1.629 56.471 54.840 0.004 0.000 0.745 26 L CB -0.545 41.510 42.059 -0.007 0.000 0.898 26 L HN 0.189 nan 8.230 nan 0.000 0.433 27 L N -1.053 120.170 121.223 -0.000 0.000 2.275 27 L HA -0.196 4.145 4.340 0.000 0.000 0.215 27 L C 2.158 179.031 176.870 0.004 0.000 1.119 27 L CA 0.760 55.600 54.840 0.001 0.000 0.790 27 L CB -0.577 41.483 42.059 0.001 0.000 0.919 27 L HN 0.241 nan 8.230 nan 0.000 0.443 28 K N 0.181 120.586 120.400 0.008 0.000 2.442 28 K HA -0.094 4.226 4.320 0.000 0.000 0.198 28 K C 2.211 178.815 176.600 0.006 0.000 1.042 28 K CA 1.262 57.554 56.287 0.008 0.000 0.958 28 K CB -0.049 32.458 32.500 0.011 0.000 0.766 28 K HN 0.409 nan 8.250 nan 0.000 0.474 29 S N -0.566 115.137 115.700 0.005 0.000 2.428 29 S HA -0.006 4.464 4.470 0.000 0.000 0.230 29 S C 1.743 176.344 174.600 0.002 0.000 1.014 29 S CA 0.712 58.914 58.200 0.004 0.000 0.957 29 S CB -0.148 63.054 63.200 0.004 0.000 0.784 29 S HN 0.431 nan 8.310 nan 0.000 0.499 30 G N 1.087 109.888 108.800 0.002 0.000 2.205 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 30 G C 0.070 174.970 174.900 -0.000 0.000 0.980 30 G CA 0.599 45.699 45.100 0.001 0.000 0.632 30 G HN 0.618 nan 8.290 nan 0.000 0.533 31 K N 0.728 121.128 120.400 -0.000 0.000 2.132 31 K HA 0.559 4.879 4.320 0.000 0.000 0.241 31 K C -2.425 174.174 176.600 -0.002 0.000 1.000 31 K CA -1.940 54.347 56.287 -0.001 0.000 0.911 31 K CB 0.942 33.443 32.500 0.001 0.000 1.093 31 K HN 0.011 nan 8.250 nan 0.000 0.460 32 P HA 0.176 nan 4.420 nan 0.000 0.274 32 P C -1.074 176.221 177.300 -0.007 0.000 1.237 32 P CA -0.358 62.737 63.100 -0.007 0.000 0.793 32 P CB 0.637 32.332 31.700 -0.009 0.000 0.977 33 R N 1.123 121.617 120.500 -0.010 0.000 2.393 33 R HA 0.434 4.774 4.340 0.000 0.000 0.310 33 R C -0.645 175.647 176.300 -0.014 0.000 0.968 33 R CA -1.006 55.087 56.100 -0.011 0.000 0.867 33 R CB 0.803 31.093 30.300 -0.016 0.000 1.124 33 R HN 0.347 nan 8.270 nan 0.000 0.450 34 L N 4.607 125.823 121.223 -0.011 0.000 2.328 34 L HA 0.190 4.530 4.340 0.000 0.000 0.280 34 L C -0.767 176.091 176.870 -0.020 0.000 1.111 34 L CA -0.193 54.636 54.840 -0.018 0.000 0.909 34 L CB 0.961 43.011 42.059 -0.015 0.000 1.277 34 L HN 0.330 nan 8.230 nan 0.000 0.433 35 V N 5.732 125.630 119.914 -0.027 0.000 2.397 35 V HA 0.398 4.518 4.120 0.000 0.000 0.262 35 V C 0.904 176.974 176.094 -0.040 0.000 1.047 35 V CA 0.078 62.358 62.300 -0.033 0.000 1.003 35 V CB 0.088 31.891 31.823 -0.034 0.000 1.037 35 V HN 0.888 nan 8.190 nan 0.000 0.480 36 A N 6.478 129.273 122.820 -0.041 0.000 2.260 36 A HA 0.855 5.176 4.320 0.000 0.000 0.308 36 A C -0.026 177.521 177.584 -0.061 0.000 1.254 36 A CA -0.543 51.462 52.037 -0.052 0.000 0.874 36 A CB 0.641 19.614 19.000 -0.046 0.000 1.153 36 A HN 0.770 nan 8.150 nan 0.000 0.527 37 R N 0.612 121.072 120.500 -0.067 0.000 2.888 37 R HA 0.740 5.080 4.340 0.000 0.000 0.264 37 R C -1.161 175.097 176.300 -0.069 0.000 1.045 37 R CA -0.569 55.492 56.100 -0.064 0.000 0.962 37 R CB 2.033 32.300 30.300 -0.055 0.000 1.210 37 R HN 0.805 nan 8.270 nan 0.000 0.479 38 K N -1.062 119.306 120.400 -0.054 0.000 2.557 38 K HA 0.596 4.916 4.320 0.000 0.000 0.261 38 K C -1.185 175.402 176.600 -0.021 0.000 0.932 38 K CA -0.865 55.395 56.287 -0.044 0.000 0.829 38 K CB 2.156 34.630 32.500 -0.043 0.000 1.358 38 K HN 0.403 nan 8.250 nan 0.000 0.430 39 S N 0.284 115.982 115.700 -0.003 0.000 2.766 39 S HA 0.306 4.776 4.470 0.000 0.000 0.307 39 S C 0.352 174.952 174.600 0.000 0.000 1.121 39 S CA -0.765 57.445 58.200 0.016 0.000 0.980 39 S CB 1.028 64.265 63.200 0.062 0.000 1.159 39 S HN 0.690 nan 8.310 nan 0.000 0.546 40 N N 1.071 119.770 118.700 -0.002 0.000 2.166 40 N HA -0.024 4.716 4.740 0.000 0.000 0.186 40 N C 1.110 176.590 175.510 -0.050 0.000 1.019 40 N CA 1.361 54.402 53.050 -0.016 0.000 0.856 40 N CB -0.177 38.306 38.487 -0.008 0.000 0.993 40 N HN 0.528 nan 8.380 nan 0.000 0.426 41 K N -1.160 119.179 120.400 -0.102 0.000 2.335 41 K HA 0.121 4.441 4.320 0.000 0.000 0.195 41 K C 0.269 176.606 176.600 -0.438 0.000 1.058 41 K CA 0.357 56.477 56.287 -0.278 0.000 0.988 41 K CB 0.514 32.781 32.500 -0.389 0.000 0.880 41 K HN 0.206 nan 8.250 nan 0.000 0.513 42 H N -0.768 118.318 119.070 0.026 0.000 2.869 42 H HA 0.479 5.035 4.556 0.000 0.000 0.342 42 H C -0.905 174.359 175.328 -0.107 0.000 1.250 42 H CA -0.828 55.209 56.048 -0.018 0.000 1.217 42 H CB 1.848 31.632 29.762 0.037 0.000 1.917 42 H HN -0.308 nan 8.280 nan 0.000 0.586 43 V N 0.973 120.864 119.914 -0.038 0.000 2.760 43 V HA 0.402 4.523 4.120 0.000 0.000 0.309 43 V C -0.400 175.529 176.094 -0.275 0.000 1.077 43 V CA -0.800 61.427 62.300 -0.122 0.000 0.910 43 V CB 2.828 34.613 31.823 -0.062 0.000 1.008 43 V HN 0.676 nan 8.190 nan 0.000 0.424 44 R N 3.256 123.620 120.500 -0.225 0.000 2.574 44 R HA 0.847 5.187 4.340 0.000 0.000 0.288 44 R C -1.132 175.097 176.300 -0.118 0.000 1.004 44 R CA -0.285 55.682 56.100 -0.222 0.000 0.895 44 R CB 1.951 32.108 30.300 -0.239 0.000 1.191 44 R HN 0.886 nan 8.270 nan 0.000 0.444 45 A N 4.140 126.903 122.820 -0.095 0.000 2.318 45 A HA 0.500 4.820 4.320 0.000 0.000 0.317 45 A C -1.125 176.427 177.584 -0.052 0.000 1.159 45 A CA -0.646 51.349 52.037 -0.071 0.000 0.799 45 A CB 1.504 20.457 19.000 -0.079 0.000 1.194 45 A HN 0.780 nan 8.150 nan 0.000 0.479 46 Q N 1.408 121.182 119.800 -0.042 0.000 2.375 46 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 46 Q C -1.324 174.659 176.000 -0.029 0.000 1.074 46 Q CA -0.806 54.979 55.803 -0.030 0.000 0.808 46 Q CB 2.606 31.330 28.738 -0.024 0.000 1.327 46 Q HN 0.561 nan 8.270 nan 0.000 0.441 47 L N 3.134 124.342 121.223 -0.025 0.000 2.297 47 L HA 0.416 4.756 4.340 0.000 0.000 0.277 47 L C -0.806 176.054 176.870 -0.017 0.000 1.040 47 L CA -0.324 54.503 54.840 -0.022 0.000 0.867 47 L CB 1.004 43.050 42.059 -0.023 0.000 1.244 47 L HN 0.458 nan 8.230 nan 0.000 0.433 48 V N 2.544 122.448 119.914 -0.017 0.000 2.539 48 V HA 0.507 4.627 4.120 0.000 0.000 0.292 48 V C 0.532 176.619 176.094 -0.013 0.000 1.045 48 V CA -0.346 61.945 62.300 -0.015 0.000 0.945 48 V CB 1.935 33.747 31.823 -0.018 0.000 0.993 48 V HN 0.705 nan 8.190 nan 0.000 0.464 49 T N 3.743 118.291 114.554 -0.010 0.000 2.908 49 T HA 0.592 4.943 4.350 0.000 0.000 0.290 49 T C -0.784 173.912 174.700 -0.006 0.000 1.034 49 T CA -0.460 61.636 62.100 -0.007 0.000 1.010 49 T CB 1.365 70.229 68.868 -0.006 0.000 1.068 49 T HN 0.415 nan 8.240 nan 0.000 0.481 50 L N 2.905 124.126 121.223 -0.004 0.000 2.426 50 L HA 0.685 5.025 4.340 0.000 0.000 0.271 50 L C 0.592 177.462 176.870 0.000 0.000 1.169 50 L CA 0.743 55.582 54.840 -0.001 0.000 0.836 50 L CB 0.638 42.697 42.059 0.000 0.000 1.112 50 L HN 0.801 nan 8.230 nan 0.000 0.465 51 G N 3.217 112.018 108.800 0.003 0.000 2.672 51 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 51 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 51 G C -2.345 172.558 174.900 0.005 0.000 1.375 51 G CA -0.693 44.409 45.100 0.003 0.000 0.890 51 G HN 0.469 nan 8.290 nan 0.000 0.476 52 P HA -0.081 nan 4.420 nan 0.000 0.216 52 P C 0.989 178.293 177.300 0.007 0.000 1.153 52 P CA 1.089 64.192 63.100 0.005 0.000 0.858 52 P CB 0.328 32.030 31.700 0.004 0.000 0.789 53 N N -1.253 117.451 118.700 0.007 0.000 2.204 53 N HA 0.285 5.025 4.740 0.000 0.000 0.219 53 N C 0.734 176.250 175.510 0.011 0.000 1.151 53 N CA 0.617 53.672 53.050 0.008 0.000 0.867 53 N CB 1.436 39.927 38.487 0.007 0.000 1.043 53 N HN 0.161 nan 8.380 nan 0.000 0.516 54 G N 0.135 108.941 108.800 0.011 0.000 2.369 54 G HA2 -0.101 3.859 3.960 0.000 0.000 0.307 54 G HA3 -0.101 3.859 3.960 0.000 0.000 0.307 54 G C -1.826 173.078 174.900 0.007 0.000 1.327 54 G CA -0.866 44.241 45.100 0.012 0.000 0.963 54 G HN -0.060 nan 8.290 nan 0.000 0.590 55 D N 0.331 120.733 120.400 0.003 0.000 2.368 55 D HA 0.414 5.054 4.640 0.000 0.000 0.240 55 D C -0.496 175.802 176.300 -0.002 0.000 1.169 55 D CA 0.507 54.506 54.000 -0.002 0.000 0.906 55 D CB 0.909 41.704 40.800 -0.009 0.000 1.187 55 D HN 0.292 nan 8.370 nan 0.000 0.435 56 D N 0.451 120.849 120.400 -0.004 0.000 2.549 56 D HA 0.174 4.814 4.640 0.000 0.000 0.251 56 D C -0.644 175.652 176.300 -0.006 0.000 1.153 56 D CA -0.333 53.665 54.000 -0.004 0.000 0.861 56 D CB 1.546 42.345 40.800 -0.003 0.000 1.207 56 D HN 0.037 nan 8.370 nan 0.000 0.543 57 T N 2.845 117.395 114.554 -0.006 0.000 2.749 57 T HA 0.151 4.501 4.350 0.000 0.000 0.295 57 T C 1.477 176.173 174.700 -0.007 0.000 0.936 57 T CA -0.304 61.791 62.100 -0.007 0.000 1.060 57 T CB 1.027 69.891 68.868 -0.006 0.000 0.904 57 T HN 0.130 nan 8.240 nan 0.000 0.500 58 L N 2.533 123.751 121.223 -0.009 0.000 2.513 58 L HA 0.535 4.875 4.340 0.000 0.000 0.222 58 L C 1.058 177.923 176.870 -0.009 0.000 1.096 58 L CA 0.413 55.248 54.840 -0.008 0.000 0.857 58 L CB -0.208 41.846 42.059 -0.009 0.000 1.026 58 L HN 0.808 nan 8.230 nan 0.000 0.469 59 A N -1.477 121.336 122.820 -0.012 0.000 2.583 59 A HA 0.695 5.015 4.320 0.000 0.000 0.298 59 A C -0.644 176.930 177.584 -0.017 0.000 1.055 59 A CA 0.008 52.037 52.037 -0.014 0.000 0.714 59 A CB 0.815 19.805 19.000 -0.018 0.000 1.277 59 A HN -0.006 nan 8.150 nan 0.000 0.406 60 S N -0.096 115.595 115.700 -0.015 0.000 2.656 60 S HA 1.011 5.482 4.470 0.000 0.000 0.273 60 S C -0.560 174.031 174.600 -0.016 0.000 1.168 60 S CA -0.194 57.995 58.200 -0.017 0.000 0.817 60 S CB 1.409 64.606 63.200 -0.005 0.000 1.146 60 S HN 2.598 nan 8.310 nan 0.000 0.475 61 A N 0.776 123.584 122.820 -0.020 0.000 2.549 61 A HA 0.793 5.113 4.320 0.000 0.000 0.297 61 A C -1.481 176.108 177.584 0.008 0.000 1.061 61 A CA -0.522 51.505 52.037 -0.017 0.000 0.690 61 A CB 1.405 20.363 19.000 -0.070 0.000 1.287 61 A HN 0.982 nan 8.150 nan 0.000 0.402 62 H N 1.016 120.043 119.070 -0.073 0.000 2.690 62 H HA 0.459 5.015 4.556 0.000 0.000 0.368 62 H C 1.225 176.497 175.328 -0.092 0.000 1.150 62 H CA 0.253 56.250 56.048 -0.085 0.000 1.174 62 H CB 2.491 32.189 29.762 -0.106 0.000 1.684 62 H HN 0.768 nan 8.280 nan 0.000 0.538 63 S N 2.022 117.721 115.700 -0.001 0.000 2.419 63 S HA -0.209 4.261 4.470 0.000 0.000 0.233 63 S C 2.037 176.741 174.600 0.173 0.000 1.016 63 S CA 1.370 59.614 58.200 0.074 0.000 0.974 63 S CB -0.377 62.900 63.200 0.129 0.000 0.786 63 S HN 0.637 nan 8.310 nan 0.000 0.492 64 S N 3.743 119.592 115.700 0.248 0.000 2.343 64 S HA -0.217 4.253 4.470 0.000 0.000 0.219 64 S C 1.577 176.205 174.600 0.045 0.000 1.033 64 S CA 1.267 59.470 58.200 0.005 0.000 1.014 64 S CB -1.228 61.742 63.200 -0.385 0.000 0.915 64 S HN 0.778 nan 8.310 nan 0.000 0.435 65 D N 1.214 121.632 120.400 0.030 0.000 2.379 65 D HA -0.026 4.614 4.640 0.000 0.000 0.243 65 D C 1.545 177.946 176.300 0.168 0.000 1.088 65 D CA 0.122 54.173 54.000 0.084 0.000 0.925 65 D CB -0.194 40.654 40.800 0.080 0.000 0.888 65 D HN 0.380 nan 8.370 nan 0.000 0.529 66 L N 1.002 122.286 121.223 0.102 0.000 2.179 66 L HA 0.100 4.440 4.340 0.000 0.000 0.208 66 L C 2.438 179.446 176.870 0.230 0.000 1.096 66 L CA 1.043 55.908 54.840 0.041 0.000 0.779 66 L CB -0.609 41.322 42.059 -0.213 0.000 0.922 66 L HN 0.083 nan 8.230 nan 0.000 0.443 67 A N -0.747 122.222 122.820 0.249 0.000 1.933 67 A HA -0.276 4.044 4.320 0.000 0.000 0.218 67 A C 2.208 179.921 177.584 0.214 0.000 1.175 67 A CA 1.600 53.798 52.037 0.268 0.000 0.628 67 A CB -0.745 18.367 19.000 0.187 0.000 0.814 67 A HN 0.591 nan 8.150 nan 0.000 0.444 68 E N -1.641 118.663 120.200 0.174 0.000 2.444 68 E HA -0.231 4.119 4.350 0.000 0.000 0.204 68 E C 0.287 176.758 176.600 -0.215 0.000 1.049 68 E CA 1.246 57.634 56.400 -0.021 0.000 0.872 68 E CB -0.149 29.514 29.700 -0.063 0.000 0.791 68 E HN 0.805 nan 8.360 nan 0.000 0.548 69 Y N -1.334 119.010 120.300 0.073 0.000 2.588 69 Y HA 0.364 4.914 4.550 0.000 0.000 0.247 69 Y C 0.697 176.675 175.900 0.130 0.000 1.157 69 Y CA 0.071 58.217 58.100 0.076 0.000 1.215 69 Y CB 1.703 40.188 38.460 0.041 0.000 1.245 69 Y HN 0.078 nan 8.280 nan 0.000 0.534 70 G N 0.144 109.120 108.800 0.294 0.000 2.797 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.192 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.192 70 G C -0.932 174.221 174.900 0.422 0.000 1.101 70 G CA -0.706 44.588 45.100 0.322 0.000 0.930 70 G HN 0.260 nan 8.290 nan 0.000 0.512 71 W N 1.757 123.110 121.300 0.089 0.000 2.647 71 W HA 0.569 5.230 4.660 0.000 0.000 0.328 71 W C 0.058 176.578 176.519 0.002 0.000 1.018 71 W CA -0.655 56.661 57.345 -0.047 0.000 1.245 71 W CB 1.699 31.107 29.460 -0.088 0.000 1.356 71 W HN 0.356 nan 8.180 nan 0.000 0.443 72 E N 3.375 123.409 120.200 -0.277 0.000 2.489 72 E HA 0.218 4.568 4.350 0.000 0.000 0.204 72 E C 0.652 176.716 176.600 -0.895 0.000 1.006 72 E CA 0.147 56.371 56.400 -0.293 0.000 0.936 72 E CB 0.682 30.442 29.700 0.100 0.000 1.002 72 E HN 0.348 nan 8.360 nan 0.000 0.488 73 A N 1.839 123.685 122.820 -1.623 0.000 2.259 73 A HA 0.455 4.775 4.320 0.000 0.000 0.278 73 A C -2.308 174.862 177.584 -0.689 0.000 1.107 73 A CA -1.124 49.931 52.037 -1.637 0.000 0.828 73 A CB -0.118 17.871 19.000 -1.685 0.000 1.111 73 A HN 0.031 nan 8.150 nan 0.000 0.498 74 P HA 0.157 nan 4.420 nan 0.000 0.271 74 P C 0.437 177.785 177.300 0.080 0.000 1.233 74 P CA 0.470 63.441 63.100 -0.215 0.000 0.789 74 P CB 0.400 31.957 31.700 -0.239 0.000 0.951 75 T N -3.696 110.908 114.554 0.083 0.000 3.182 75 T HA 0.344 4.694 4.350 0.000 0.000 0.277 75 T C 0.955 175.707 174.700 0.086 0.000 1.013 75 T CA -0.162 62.043 62.100 0.175 0.000 0.900 75 T CB -0.496 68.558 68.868 0.309 0.000 1.098 75 T HN 0.435 nan 8.240 nan 0.000 0.543 76 G N 1.900 110.725 108.800 0.043 0.000 4.044 76 G HA2 0.426 4.386 3.960 0.000 0.000 0.297 76 G HA3 0.426 4.386 3.960 0.000 0.000 0.297 76 G C -0.227 174.714 174.900 0.069 0.000 1.101 76 G CA -0.808 44.307 45.100 0.026 0.000 0.884 76 G HN 0.606 nan 8.290 nan 0.000 0.538 77 N N -1.559 117.208 118.700 0.112 0.000 2.890 77 N HA 0.453 5.193 4.740 0.000 0.000 0.317 77 N C 1.333 176.925 175.510 0.136 0.000 1.355 77 N CA -1.053 52.083 53.050 0.144 0.000 0.803 77 N CB 0.711 39.312 38.487 0.190 0.000 1.465 77 N HN -0.261 nan 8.380 nan 0.000 0.591 78 M N -0.746 118.949 119.600 0.159 0.000 2.065 78 M HA -0.032 4.448 4.480 0.000 0.000 0.259 78 M C -0.875 175.477 176.300 0.087 0.000 1.069 78 M CA 1.934 57.299 55.300 0.108 0.000 1.110 78 M CB -2.320 30.332 32.600 0.087 0.000 1.328 78 M HN 0.486 nan 8.290 nan 0.000 0.405 79 P HA -0.100 nan 4.420 nan 0.000 0.216 79 P C 1.885 179.270 177.300 0.141 0.000 1.150 79 P CA 1.467 64.599 63.100 0.053 0.000 0.837 79 P CB -0.071 31.749 31.700 0.200 0.000 0.786 80 S N -0.803 114.969 115.700 0.119 0.000 2.348 80 S HA -0.182 4.288 4.470 0.000 0.000 0.221 80 S C 1.992 176.576 174.600 -0.026 0.000 1.033 80 S CA 1.502 59.686 58.200 -0.027 0.000 1.010 80 S CB -1.102 62.154 63.200 0.093 0.000 0.891 80 S HN 0.065 nan 8.310 nan 0.000 0.442 81 A N 0.295 123.141 122.820 0.044 0.000 1.883 81 A HA -0.112 4.208 4.320 0.000 0.000 0.217 81 A C 2.045 179.669 177.584 0.067 0.000 1.186 81 A CA 1.925 53.983 52.037 0.036 0.000 0.624 81 A CB -1.405 17.625 19.000 0.050 0.000 0.822 81 A HN 0.787 nan 8.150 nan 0.000 0.444 82 Y N 0.539 120.860 120.300 0.035 0.000 2.070 82 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 82 Y C 2.046 177.981 175.900 0.059 0.000 1.148 82 Y CA 2.162 60.321 58.100 0.098 0.000 1.125 82 Y CB -0.383 38.207 38.460 0.217 0.000 0.975 82 Y HN 0.215 nan 8.280 nan 0.000 0.492 83 L N -0.616 120.781 121.223 0.291 0.000 2.079 83 L HA -0.269 4.071 4.340 0.000 0.000 0.210 83 L C 2.352 179.119 176.870 -0.171 0.000 1.081 83 L CA 1.848 56.698 54.840 0.017 0.000 0.752 83 L CB -0.951 41.000 42.059 -0.181 0.000 0.896 83 L HN 0.278 nan 8.230 nan 0.000 0.433 84 T N -0.439 114.021 114.554 -0.157 0.000 2.821 84 T HA -0.110 4.240 4.350 0.000 0.000 0.267 84 T C 1.847 176.452 174.700 -0.159 0.000 1.046 84 T CA 1.297 63.301 62.100 -0.160 0.000 1.139 84 T CB -0.441 68.351 68.868 -0.126 0.000 0.871 84 T HN 0.577 nan 8.240 nan 0.000 0.454 85 G N 1.468 110.166 108.800 -0.170 0.000 2.404 85 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 85 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 85 G C 1.525 176.293 174.900 -0.221 0.000 1.174 85 G CA 0.765 45.755 45.100 -0.184 0.000 0.780 85 G HN 0.432 nan 8.290 nan 0.000 0.537 86 L N 0.161 121.200 121.223 -0.306 0.000 2.046 86 L HA 0.029 4.369 4.340 0.000 0.000 0.208 86 L C 2.509 179.261 176.870 -0.196 0.000 1.077 86 L CA 1.609 56.285 54.840 -0.274 0.000 0.747 86 L CB -0.577 41.302 42.059 -0.299 0.000 0.896 86 L HN 0.186 nan 8.230 nan 0.000 0.432 87 L N 0.123 121.221 121.223 -0.209 0.000 1.994 87 L HA -0.109 4.231 4.340 0.000 0.000 0.208 87 L C 2.568 179.349 176.870 -0.148 0.000 1.071 87 L CA 2.243 56.956 54.840 -0.212 0.000 0.745 87 L CB -1.355 40.546 42.059 -0.263 0.000 0.892 87 L HN 0.313 nan 8.230 nan 0.000 0.431 88 A N -0.559 122.184 122.820 -0.129 0.000 1.883 88 A HA -0.121 4.199 4.320 0.000 0.000 0.217 88 A C 2.352 179.885 177.584 -0.084 0.000 1.186 88 A CA 1.813 53.796 52.037 -0.091 0.000 0.624 88 A CB -1.672 17.277 19.000 -0.084 0.000 0.822 88 A HN 0.562 nan 8.150 nan 0.000 0.444 89 G N -0.044 108.694 108.800 -0.103 0.000 2.480 89 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 89 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 89 G C 1.564 176.419 174.900 -0.075 0.000 1.200 89 G CA 1.131 46.177 45.100 -0.091 0.000 0.782 89 G HN 0.443 nan 8.290 nan 0.000 0.554 90 L N -0.137 121.036 121.223 -0.085 0.000 2.021 90 L HA -0.179 4.161 4.340 0.000 0.000 0.215 90 L C 3.207 180.049 176.870 -0.046 0.000 1.074 90 L CA 1.611 56.412 54.840 -0.065 0.000 0.760 90 L CB -0.389 41.623 42.059 -0.077 0.000 0.889 90 L HN 0.192 nan 8.230 nan 0.000 0.433 91 R N -0.362 120.108 120.500 -0.049 0.000 2.115 91 R HA -0.109 4.231 4.340 0.000 0.000 0.230 91 R C 2.438 178.723 176.300 -0.026 0.000 1.111 91 R CA 1.119 57.202 56.100 -0.030 0.000 0.976 91 R CB -0.470 29.814 30.300 -0.027 0.000 0.870 91 R HN 0.382 nan 8.270 nan 0.000 0.445 92 A N 1.139 123.938 122.820 -0.035 0.000 1.877 92 A HA -0.190 4.130 4.320 0.000 0.000 0.216 92 A C 2.045 179.614 177.584 -0.024 0.000 1.186 92 A CA 1.120 53.139 52.037 -0.029 0.000 0.620 92 A CB -0.328 18.650 19.000 -0.036 0.000 0.822 92 A HN 0.193 nan 8.150 nan 0.000 0.443 93 Q N -0.545 119.238 119.800 -0.028 0.000 2.181 93 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 93 Q C 1.906 177.896 176.000 -0.015 0.000 0.980 93 Q CA 1.300 57.090 55.803 -0.022 0.000 0.862 93 Q CB -0.290 28.433 28.738 -0.025 0.000 0.905 93 Q HN 0.638 nan 8.270 nan 0.000 0.429 94 E N 0.382 120.573 120.200 -0.014 0.000 2.072 94 E HA -0.086 4.264 4.350 0.000 0.000 0.191 94 E C 1.596 178.192 176.600 -0.006 0.000 0.985 94 E CA 1.079 57.474 56.400 -0.008 0.000 0.801 94 E CB -0.083 29.614 29.700 -0.005 0.000 0.750 94 E HN 0.285 nan 8.360 nan 0.000 0.452 95 A N -0.469 122.346 122.820 -0.008 0.000 2.235 95 A HA 0.230 4.551 4.320 0.000 0.000 0.208 95 A C 1.608 179.188 177.584 -0.007 0.000 1.172 95 A CA 1.277 53.309 52.037 -0.007 0.000 0.786 95 A CB -0.236 18.760 19.000 -0.008 0.000 0.804 95 A HN 0.317 nan 8.150 nan 0.000 0.479 96 G N -1.996 106.799 108.800 -0.008 0.000 2.194 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 96 G C 0.211 175.105 174.900 -0.009 0.000 0.987 96 G CA -0.001 45.095 45.100 -0.007 0.000 0.635 96 G HN 0.749 nan 8.290 nan 0.000 0.520 97 V N 1.101 121.008 119.914 -0.011 0.000 2.572 97 V HA 0.361 4.481 4.120 0.000 0.000 0.291 97 V C 1.146 177.232 176.094 -0.014 0.000 1.039 97 V CA 1.016 63.309 62.300 -0.012 0.000 1.055 97 V CB 1.385 33.199 31.823 -0.015 0.000 0.969 97 V HN 0.457 nan 8.190 nan 0.000 0.482 98 E N 2.672 122.865 120.200 -0.011 0.000 2.541 98 E HA 0.162 4.512 4.350 0.000 0.000 0.219 98 E C 0.159 176.753 176.600 -0.010 0.000 0.922 98 E CA 0.026 56.419 56.400 -0.011 0.000 1.095 98 E CB 0.964 30.659 29.700 -0.009 0.000 1.112 98 E HN 0.941 nan 8.360 nan 0.000 0.516 99 E N 0.136 120.331 120.200 -0.008 0.000 2.392 99 E HA 0.764 5.114 4.350 0.000 0.000 0.279 99 E C -1.289 175.309 176.600 -0.004 0.000 0.964 99 E CA -1.095 55.303 56.400 -0.004 0.000 0.777 99 E CB 2.256 31.957 29.700 0.000 0.000 1.249 99 E HN -0.005 nan 8.360 nan 0.000 0.449 100 A N 1.024 123.845 122.820 0.001 0.000 2.581 100 A HA 0.664 4.984 4.320 0.000 0.000 0.290 100 A C -1.602 175.989 177.584 0.011 0.000 1.119 100 A CA -0.690 51.348 52.037 0.001 0.000 0.670 100 A CB 1.827 20.823 19.000 -0.006 0.000 1.280 100 A HN 0.358 nan 8.150 nan 0.000 0.425 101 V N 0.968 120.888 119.914 0.011 0.000 2.487 101 V HA 0.431 4.551 4.120 0.000 0.000 0.298 101 V C -0.532 175.576 176.094 0.023 0.000 1.028 101 V CA -0.518 61.794 62.300 0.020 0.000 0.860 101 V CB 1.451 33.282 31.823 0.014 0.000 0.991 101 V HN 0.885 nan 8.190 nan 0.000 0.427 102 L N 4.537 125.785 121.223 0.042 0.000 2.477 102 L HA 0.324 4.664 4.340 0.000 0.000 0.272 102 L C 0.026 176.919 176.870 0.039 0.000 1.157 102 L CA 0.788 55.659 54.840 0.052 0.000 0.889 102 L CB 0.288 42.410 42.059 0.105 0.000 1.158 102 L HN 0.735 nan 8.230 nan 0.000 0.473 103 D N 5.579 125.988 120.400 0.014 0.000 2.472 103 D HA 0.127 4.767 4.640 0.000 0.000 0.234 103 D C 0.745 177.035 176.300 -0.017 0.000 1.088 103 D CA -0.380 53.617 54.000 -0.004 0.000 0.882 103 D CB 0.632 41.419 40.800 -0.020 0.000 1.037 103 D HN 0.647 nan 8.370 nan 0.000 0.520 104 I N 1.007 121.565 120.570 -0.020 0.000 3.810 104 I HA 0.352 4.522 4.170 0.000 0.000 0.322 104 I C 1.120 177.201 176.117 -0.060 0.000 1.288 104 I CA -0.214 61.053 61.300 -0.055 0.000 1.143 104 I CB -0.286 37.656 38.000 -0.096 0.000 1.012 104 I HN 0.389 nan 8.210 nan 0.000 0.423 105 G N 2.795 111.566 108.800 -0.048 0.000 2.627 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.312 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.312 105 G C 0.346 175.218 174.900 -0.046 0.000 1.299 105 G CA 0.586 45.655 45.100 -0.052 0.000 0.989 105 G HN 0.422 nan 8.290 nan 0.000 0.547 106 L N 1.506 122.703 121.223 -0.043 0.000 2.672 106 L HA 0.217 4.557 4.340 0.000 0.000 0.236 106 L C 0.874 177.718 176.870 -0.043 0.000 1.186 106 L CA -0.195 54.625 54.840 -0.034 0.000 0.977 106 L CB -0.779 41.266 42.059 -0.023 0.000 1.203 106 L HN 0.307 nan 8.230 nan 0.000 0.448 107 N N -0.965 117.697 118.700 -0.063 0.000 2.463 107 N HA 0.222 4.962 4.740 0.000 0.000 0.270 107 N C -0.237 175.216 175.510 -0.095 0.000 1.205 107 N CA -0.125 52.874 53.050 -0.085 0.000 0.974 107 N CB 0.996 39.412 38.487 -0.118 0.000 1.197 107 N HN -0.102 nan 8.380 nan 0.000 0.504 108 S N 0.973 116.610 115.700 -0.105 0.000 2.554 108 S HA 0.281 4.752 4.470 0.000 0.000 0.278 108 S C -1.991 172.514 174.600 -0.159 0.000 1.242 108 S CA -0.953 57.192 58.200 -0.092 0.000 1.051 108 S CB 1.262 64.428 63.200 -0.057 0.000 0.986 108 S HN 0.435 nan 8.310 nan 0.000 0.502 109 P HA 0.056 nan 4.420 nan 0.000 0.279 109 P C -0.327 177.035 177.300 0.104 0.000 1.451 109 P CA 0.142 63.230 63.100 -0.020 0.000 0.783 109 P CB -0.746 31.057 31.700 0.171 0.000 1.490 110 T N 2.729 117.266 114.554 -0.027 0.000 2.866 110 T HA 0.017 4.367 4.350 0.000 0.000 0.293 110 T C -2.213 172.614 174.700 0.212 0.000 1.005 110 T CA -0.463 61.670 62.100 0.055 0.000 1.162 110 T CB -0.448 68.410 68.868 -0.017 0.000 0.968 110 T HN 0.054 nan 8.240 nan 0.000 0.530 111 P HA 0.207 nan 4.420 nan 0.000 0.262 111 P C 0.960 178.383 177.300 0.204 0.000 1.199 111 P CA 0.731 63.981 63.100 0.251 0.000 0.763 111 P CB 0.245 32.012 31.700 0.112 0.000 0.790 112 G N 1.841 110.814 108.800 0.288 0.000 2.143 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 112 G C 0.543 175.524 174.900 0.134 0.000 0.981 112 G CA 0.043 45.247 45.100 0.174 0.000 0.665 112 G HN 0.528 nan 8.290 nan 0.000 0.528 113 S N -0.783 115.008 115.700 0.152 0.000 2.640 113 S HA 0.417 4.887 4.470 0.000 0.000 0.262 113 S C 1.646 176.252 174.600 0.010 0.000 1.232 113 S CA 0.339 58.536 58.200 -0.005 0.000 0.988 113 S CB 0.894 64.004 63.200 -0.150 0.000 1.034 113 S HN 0.387 nan 8.310 nan 0.000 0.569 114 K N 0.655 121.031 120.400 -0.041 0.000 2.062 114 K HA -0.061 4.259 4.320 0.000 0.000 0.205 114 K C 2.045 178.632 176.600 -0.021 0.000 1.051 114 K CA 1.206 57.488 56.287 -0.007 0.000 0.941 114 K CB -0.556 31.936 32.500 -0.014 0.000 0.719 114 K HN 0.516 nan 8.250 nan 0.000 0.440 115 V N -0.997 118.842 119.914 -0.125 0.000 2.688 115 V HA -0.188 3.932 4.120 0.000 0.000 0.256 115 V C 1.687 177.782 176.094 0.002 0.000 1.084 115 V CA 1.492 63.715 62.300 -0.127 0.000 1.103 115 V CB -0.843 30.833 31.823 -0.245 0.000 0.688 115 V HN 0.198 nan 8.190 nan 0.000 0.480 116 F N 0.451 120.407 119.950 0.010 0.000 2.473 116 F HA 0.317 4.844 4.527 0.000 0.000 0.294 116 F C 2.660 178.482 175.800 0.038 0.000 1.103 116 F CA 0.459 58.471 58.000 0.020 0.000 1.442 116 F CB -0.101 38.914 39.000 0.026 0.000 1.097 116 F HN 0.283 nan 8.300 nan 0.000 0.547 117 A N 0.805 123.764 122.820 0.232 0.000 1.897 117 A HA -0.103 4.217 4.320 0.000 0.000 0.215 117 A C 2.049 179.713 177.584 0.134 0.000 1.181 117 A CA 1.066 53.237 52.037 0.223 0.000 0.620 117 A CB -0.873 18.246 19.000 0.198 0.000 0.821 117 A HN 0.346 nan 8.150 nan 0.000 0.443 118 I N -0.395 120.213 120.570 0.063 0.000 2.208 118 I HA -0.331 3.839 4.170 0.000 0.000 0.245 118 I C 2.813 178.901 176.117 -0.048 0.000 1.097 118 I CA 1.918 63.203 61.300 -0.024 0.000 1.363 118 I CB -0.349 37.634 38.000 -0.028 0.000 1.051 118 I HN 0.560 nan 8.210 nan 0.000 0.413 119 Q N 1.157 120.974 119.800 0.029 0.000 2.046 119 Q HA -0.289 4.051 4.340 0.000 0.000 0.200 119 Q C 2.163 178.127 176.000 -0.060 0.000 0.975 119 Q CA 2.004 57.815 55.803 0.013 0.000 0.836 119 Q CB -0.091 28.713 28.738 0.109 0.000 0.896 119 Q HN 0.493 nan 8.270 nan 0.000 0.428 120 E N -0.774 119.418 120.200 -0.014 0.000 2.118 120 E HA -0.183 4.167 4.350 0.000 0.000 0.195 120 E C 1.814 178.311 176.600 -0.172 0.000 0.992 120 E CA 1.292 57.674 56.400 -0.031 0.000 0.804 120 E CB -0.388 29.416 29.700 0.173 0.000 0.741 120 E HN 0.526 nan 8.360 nan 0.000 0.458 121 G N 0.718 109.266 108.800 -0.421 0.000 2.433 121 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 121 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 121 G C 1.700 176.358 174.900 -0.403 0.000 1.186 121 G CA 1.055 45.646 45.100 -0.849 0.000 0.779 121 G HN 0.431 nan 8.290 nan 0.000 0.543 122 A N 0.477 123.143 122.820 -0.258 0.000 1.978 122 A HA 0.020 4.340 4.320 0.000 0.000 0.220 122 A C 2.403 179.902 177.584 -0.141 0.000 1.170 122 A CA 1.348 53.285 52.037 -0.167 0.000 0.636 122 A CB -0.328 18.603 19.000 -0.115 0.000 0.810 122 A HN 0.421 nan 8.150 nan 0.000 0.448 123 I N -0.423 120.053 120.570 -0.158 0.000 2.286 123 I HA -0.172 3.998 4.170 0.000 0.000 0.245 123 I C 1.577 177.616 176.117 -0.130 0.000 1.104 123 I CA 1.228 62.435 61.300 -0.154 0.000 1.397 123 I CB -0.416 37.431 38.000 -0.256 0.000 1.072 123 I HN 0.230 nan 8.210 nan 0.000 0.417 124 D N 1.326 121.648 120.400 -0.130 0.000 2.219 124 D HA -0.099 4.541 4.640 0.000 0.000 0.205 124 D C 2.126 178.384 176.300 -0.070 0.000 0.970 124 D CA 1.181 55.134 54.000 -0.079 0.000 0.851 124 D CB -0.010 40.783 40.800 -0.011 0.000 0.943 124 D HN 0.310 nan 8.370 nan 0.000 0.488 125 A N -0.051 122.710 122.820 -0.099 0.000 2.216 125 A HA 0.247 4.567 4.320 0.000 0.000 0.214 125 A C 1.844 179.392 177.584 -0.060 0.000 1.160 125 A CA 1.515 53.503 52.037 -0.082 0.000 0.725 125 A CB -0.195 18.742 19.000 -0.105 0.000 0.784 125 A HN 0.306 nan 8.150 nan 0.000 0.472 126 G N -2.737 106.028 108.800 -0.059 0.000 2.184 126 G HA2 -0.115 3.845 3.960 0.000 0.000 0.206 126 G HA3 -0.115 3.845 3.960 0.000 0.000 0.206 126 G C -0.150 174.726 174.900 -0.039 0.000 0.995 126 G CA 0.000 45.075 45.100 -0.043 0.000 0.651 126 G HN 0.360 nan 8.290 nan 0.000 0.511 127 L N 2.390 123.584 121.223 -0.049 0.000 2.331 127 L HA 0.473 4.813 4.340 0.000 0.000 0.278 127 L C -0.252 176.601 176.870 -0.028 0.000 1.106 127 L CA -0.578 54.239 54.840 -0.038 0.000 0.824 127 L CB 0.993 43.024 42.059 -0.046 0.000 1.142 127 L HN 0.075 nan 8.230 nan 0.000 0.443 128 D N 6.104 126.498 120.400 -0.009 0.000 2.336 128 D HA 0.333 4.974 4.640 0.000 0.000 0.249 128 D C -0.288 176.028 176.300 0.027 0.000 1.213 128 D CA 0.421 54.429 54.000 0.014 0.000 0.870 128 D CB 0.741 41.549 40.800 0.014 0.000 1.076 128 D HN 0.288 nan 8.370 nan 0.000 0.483 129 I N 3.408 124.014 120.570 0.060 0.000 2.512 129 I HA 0.194 4.364 4.170 0.000 0.000 0.287 129 I C -2.436 173.786 176.117 0.174 0.000 1.069 129 I CA -2.293 59.053 61.300 0.077 0.000 1.056 129 I CB 2.586 40.609 38.000 0.039 0.000 1.229 129 I HN -0.106 nan 8.210 nan 0.000 0.429 130 P HA 0.042 nan 4.420 nan 0.000 0.261 130 P C -0.994 176.347 177.300 0.068 0.000 1.203 130 P CA 0.656 63.778 63.100 0.036 0.000 0.767 130 P CB 0.113 31.814 31.700 0.003 0.000 0.785 131 H N 1.615 120.656 119.070 -0.048 0.000 2.959 131 H HA 0.540 5.096 4.556 0.000 0.000 0.296 131 H C -1.417 173.851 175.328 -0.099 0.000 1.421 131 H CA -0.903 55.097 56.048 -0.080 0.000 1.206 131 H CB 1.477 31.191 29.762 -0.079 0.000 1.891 131 H HN 0.194 nan 8.280 nan 0.000 0.573 132 N N 0.542 119.188 118.700 -0.091 0.000 2.558 132 N HA 0.066 4.806 4.740 0.000 0.000 0.285 132 N C -0.364 175.119 175.510 -0.046 0.000 1.112 132 N CA -0.255 52.714 53.050 -0.135 0.000 0.857 132 N CB 1.660 40.055 38.487 -0.154 0.000 1.376 132 N HN 0.522 nan 8.380 nan 0.000 0.526 133 D N 1.312 121.729 120.400 0.028 0.000 2.133 133 D HA -0.225 4.415 4.640 0.000 0.000 0.192 133 D C 0.437 176.720 176.300 -0.029 0.000 1.001 133 D CA 1.732 55.749 54.000 0.028 0.000 0.844 133 D CB 0.011 40.829 40.800 0.029 0.000 0.944 133 D HN 0.765 nan 8.370 nan 0.000 0.447 134 D N -0.209 120.165 120.400 -0.044 0.000 2.490 134 D HA -0.022 4.619 4.640 0.000 0.000 0.255 134 D C 0.905 177.167 176.300 -0.063 0.000 1.248 134 D CA -0.012 53.964 54.000 -0.041 0.000 0.887 134 D CB 0.267 41.048 40.800 -0.032 0.000 0.978 134 D HN 0.068 nan 8.370 nan 0.000 0.491 135 V N -0.503 119.341 119.914 -0.117 0.000 3.382 135 V HA 0.250 4.370 4.120 0.000 0.000 0.296 135 V C -0.153 175.839 176.094 -0.170 0.000 1.529 135 V CA -0.265 61.926 62.300 -0.182 0.000 1.048 135 V CB 0.112 31.700 31.823 -0.393 0.000 0.878 135 V HN 0.221 nan 8.190 nan 0.000 0.442 136 L N 1.747 122.912 121.223 -0.097 0.000 2.334 136 L HA 0.739 5.079 4.340 0.000 0.000 0.277 136 L C 0.787 177.691 176.870 0.056 0.000 1.075 136 L CA -0.118 54.724 54.840 0.003 0.000 0.804 136 L CB 1.343 43.408 42.059 0.011 0.000 1.174 136 L HN 0.211 nan 8.230 nan 0.000 0.438 137 A N 2.196 125.072 122.820 0.094 0.000 2.448 137 A HA 0.124 4.444 4.320 0.000 0.000 0.239 137 A C -0.029 177.606 177.584 0.086 0.000 1.080 137 A CA -0.520 51.555 52.037 0.063 0.000 0.779 137 A CB -0.004 19.014 19.000 0.031 0.000 1.026 137 A HN 0.819 nan 8.150 nan 0.000 0.499 138 D N 0.715 121.156 120.400 0.068 0.000 2.382 138 D HA -0.120 4.520 4.640 0.000 0.000 0.240 138 D C 1.111 177.530 176.300 0.197 0.000 1.146 138 D CA -0.470 53.597 54.000 0.113 0.000 0.897 138 D CB 0.403 41.250 40.800 0.078 0.000 1.197 138 D HN 0.813 nan 8.370 nan 0.000 0.432 139 W N 1.158 122.436 121.300 -0.037 0.000 2.289 139 W HA -0.349 4.312 4.660 0.000 0.000 0.331 139 W C 2.010 178.474 176.519 -0.092 0.000 1.283 139 W CA 1.027 58.336 57.345 -0.060 0.000 1.252 139 W CB 0.029 29.474 29.460 -0.025 0.000 1.153 139 W HN 0.365 nan 8.180 nan 0.000 0.467 140 Q N 0.001 119.779 119.800 -0.037 0.000 2.118 140 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 140 Q C 2.045 177.928 176.000 -0.196 0.000 0.998 140 Q CA 2.229 57.918 55.803 -0.191 0.000 0.872 140 Q CB -1.032 27.675 28.738 -0.051 0.000 0.925 140 Q HN 0.503 nan 8.270 nan 0.000 0.414 141 R N -0.113 120.329 120.500 -0.097 0.000 2.081 141 R HA -0.111 4.229 4.340 0.000 0.000 0.235 141 R C 2.142 178.346 176.300 -0.160 0.000 1.131 141 R CA 1.758 57.808 56.100 -0.083 0.000 0.960 141 R CB -0.096 30.111 30.300 -0.156 0.000 0.856 141 R HN 0.244 nan 8.270 nan 0.000 0.436 142 T N 0.559 114.964 114.554 -0.249 0.000 2.720 142 T HA -0.125 4.225 4.350 0.000 0.000 0.268 142 T C 1.746 175.890 174.700 -0.926 0.000 1.037 142 T CA 1.383 63.243 62.100 -0.400 0.000 1.144 142 T CB -0.192 68.527 68.868 -0.249 0.000 0.864 142 T HN 0.357 nan 8.240 nan 0.000 0.444 143 R N 0.321 120.124 120.500 -1.162 0.000 2.159 143 R HA 0.010 4.350 4.340 0.000 0.000 0.237 143 R C 1.887 177.831 176.300 -0.593 0.000 1.131 143 R CA 1.013 56.328 56.100 -1.308 0.000 0.982 143 R CB -0.193 29.635 30.300 -0.787 0.000 0.868 143 R HN 0.566 nan 8.270 nan 0.000 0.453 144 G N -1.525 107.109 108.800 -0.277 0.000 2.159 144 G HA2 -0.232 3.728 3.960 0.000 0.000 0.170 144 G HA3 -0.232 3.728 3.960 0.000 0.000 0.170 144 G C 0.795 175.648 174.900 -0.079 0.000 1.007 144 G CA 0.203 45.263 45.100 -0.066 0.000 0.672 144 G HN 0.399 nan 8.290 nan 0.000 0.507 145 A N 1.270 124.075 122.820 -0.024 0.000 1.873 145 A HA -0.126 4.194 4.320 0.000 0.000 0.218 145 A C 2.178 179.761 177.584 -0.002 0.000 1.193 145 A CA 2.605 54.634 52.037 -0.014 0.000 0.629 145 A CB -1.047 17.946 19.000 -0.011 0.000 0.826 145 A HN 1.477 nan 8.150 nan 0.000 0.447 146 H N -0.646 118.400 119.070 -0.040 0.000 2.437 146 H HA -0.162 4.394 4.556 0.000 0.000 0.296 146 H C 1.915 177.253 175.328 0.016 0.000 1.121 146 H CA 1.766 57.801 56.048 -0.022 0.000 1.255 146 H CB -0.904 28.833 29.762 -0.042 0.000 1.366 146 H HN 0.527 nan 8.280 nan 0.000 0.512 147 I N 0.599 120.823 120.570 -0.577 0.000 2.584 147 I HA -0.037 4.133 4.170 0.000 0.000 0.255 147 I C 2.630 178.679 176.117 -0.113 0.000 1.145 147 I CA 0.858 61.970 61.300 -0.314 0.000 1.462 147 I CB -0.333 37.447 38.000 -0.366 0.000 1.102 147 I HN 0.316 nan 8.210 nan 0.000 0.433 148 A N 0.741 123.496 122.820 -0.108 0.000 1.858 148 A HA -0.235 4.085 4.320 0.000 0.000 0.216 148 A C 2.074 179.635 177.584 -0.038 0.000 1.190 148 A CA 1.776 53.772 52.037 -0.069 0.000 0.617 148 A CB -0.732 18.241 19.000 -0.044 0.000 0.827 148 A HN 0.517 nan 8.150 nan 0.000 0.443 149 E N -1.681 118.517 120.200 -0.004 0.000 2.267 149 E HA -0.212 4.138 4.350 0.000 0.000 0.197 149 E C 1.706 178.354 176.600 0.080 0.000 0.998 149 E CA 1.238 57.654 56.400 0.026 0.000 0.830 149 E CB -0.246 29.477 29.700 0.038 0.000 0.751 149 E HN 0.773 nan 8.360 nan 0.000 0.491 150 Y N 1.667 121.916 120.300 -0.084 0.000 2.395 150 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 150 Y C 1.764 177.605 175.900 -0.098 0.000 1.123 150 Y CA 0.870 58.921 58.100 -0.081 0.000 1.227 150 Y CB 0.090 38.492 38.460 -0.095 0.000 1.012 150 Y HN -0.062 nan 8.280 nan 0.000 0.552 151 D N -0.256 120.054 120.400 -0.150 0.000 2.323 151 D HA -0.133 4.507 4.640 0.000 0.000 0.209 151 D C 1.581 177.784 176.300 -0.162 0.000 0.973 151 D CA 0.546 54.397 54.000 -0.248 0.000 0.874 151 D CB 0.255 40.919 40.800 -0.226 0.000 0.930 151 D HN 0.387 nan 8.370 nan 0.000 0.521 152 E N 0.792 120.937 120.200 -0.091 0.000 2.077 152 E HA -0.122 4.228 4.350 0.000 0.000 0.193 152 E C 0.933 177.495 176.600 -0.064 0.000 0.989 152 E CA 0.949 57.314 56.400 -0.059 0.000 0.800 152 E CB -0.134 29.552 29.700 -0.023 0.000 0.746 152 E HN 0.303 nan 8.360 nan 0.000 0.452 153 Q N 0.598 120.359 119.800 -0.065 0.000 2.600 153 Q HA 0.027 4.368 4.340 0.000 0.000 0.276 153 Q C 0.453 176.379 176.000 -0.124 0.000 1.006 153 Q CA -0.564 55.203 55.803 -0.061 0.000 0.942 153 Q CB -0.034 28.699 28.738 -0.008 0.000 1.383 153 Q HN 0.201 nan 8.270 nan 0.000 0.414 154 L N 1.040 122.192 121.223 -0.119 0.000 2.142 154 L HA -0.239 4.101 4.340 0.000 0.000 0.198 154 L C 1.498 178.306 176.870 -0.103 0.000 0.950 154 L CA 2.511 57.274 54.840 -0.129 0.000 2.041 154 L CB -0.245 41.754 42.059 -0.100 0.000 1.839 154 L HN 0.685 nan 8.230 nan 0.000 0.732 155 E N -2.206 117.948 120.200 -0.077 0.000 4.459 155 E HA -0.218 4.132 4.350 0.000 0.000 0.312 155 E C -0.495 176.069 176.600 -0.059 0.000 0.670 155 E CA 1.147 57.512 56.400 -0.058 0.000 1.781 155 E CB -0.935 28.735 29.700 -0.051 0.000 1.823 155 E HN 0.706 nan 8.360 nan 0.000 0.453 156 E N 0.573 120.726 120.200 -0.079 0.000 2.367 156 E HA 0.285 4.635 4.350 0.000 0.000 0.292 156 E C -2.755 173.787 176.600 -0.098 0.000 0.900 156 E CA -1.654 54.703 56.400 -0.072 0.000 0.807 156 E CB 1.872 31.536 29.700 -0.060 0.000 1.337 156 E HN -0.015 nan 8.360 nan 0.000 0.394 157 P HA -0.157 nan 4.420 nan 0.000 0.263 157 P C 0.414 177.643 177.300 -0.118 0.000 1.162 157 P CA 0.058 63.104 63.100 -0.091 0.000 0.758 157 P CB 0.548 32.224 31.700 -0.040 0.000 0.773 158 L N 4.378 125.479 121.223 -0.204 0.000 2.027 158 L HA -0.014 4.326 4.340 0.000 0.000 0.206 158 L C 0.349 177.152 176.870 -0.111 0.000 1.074 158 L CA 1.678 56.351 54.840 -0.278 0.000 0.745 158 L CB -0.804 40.953 42.059 -0.503 0.000 0.898 158 L HN 0.245 nan 8.230 nan 0.000 0.433 159 Y N -0.446 119.848 120.300 -0.010 0.000 2.313 159 Y HA 0.286 4.836 4.550 0.000 0.000 0.332 159 Y C 1.621 177.529 175.900 0.013 0.000 1.071 159 Y CA -0.280 57.833 58.100 0.021 0.000 1.169 159 Y CB 1.178 39.681 38.460 0.070 0.000 1.192 159 Y HN 0.008 nan 8.280 nan 0.000 0.487 160 S N 2.748 118.559 115.700 0.184 0.000 2.326 160 S HA 0.002 4.473 4.470 0.000 0.000 0.211 160 S C 1.249 175.901 174.600 0.087 0.000 1.031 160 S CA 0.744 59.002 58.200 0.096 0.000 0.985 160 S CB -0.748 62.491 63.200 0.065 0.000 0.961 160 S HN 0.959 nan 8.310 nan 0.000 0.436 161 G N 2.958 111.799 108.800 0.067 0.000 2.305 161 G HA2 0.085 4.045 3.960 0.000 0.000 0.281 161 G HA3 0.085 4.045 3.960 0.000 0.000 0.281 161 G C -0.346 174.606 174.900 0.086 0.000 1.085 161 G CA -0.159 44.971 45.100 0.050 0.000 1.211 161 G HN 0.538 nan 8.290 nan 0.000 0.421 162 D N 2.503 122.951 120.400 0.080 0.000 2.518 162 D HA -0.130 4.510 4.640 0.000 0.000 0.270 162 D C 0.611 176.982 176.300 0.119 0.000 1.338 162 D CA 0.096 54.149 54.000 0.088 0.000 0.983 162 D CB 0.113 40.934 40.800 0.035 0.000 1.126 162 D HN 0.301 nan 8.370 nan 0.000 0.543 163 F N 3.719 123.673 119.950 0.007 0.000 2.559 163 F HA 0.106 4.633 4.527 0.000 0.000 0.286 163 F C -0.448 175.349 175.800 -0.004 0.000 1.108 163 F CA 0.236 58.215 58.000 -0.035 0.000 1.436 163 F CB 0.441 39.375 39.000 -0.110 0.000 1.130 163 F HN 0.338 nan 8.300 nan 0.000 0.584 164 D N -1.252 119.059 120.400 -0.148 0.000 3.058 164 D HA 0.281 4.921 4.640 0.000 0.000 0.275 164 D C -0.007 176.255 176.300 -0.063 0.000 1.089 164 D CA -0.078 53.776 54.000 -0.243 0.000 0.722 164 D CB 0.217 40.703 40.800 -0.524 0.000 1.454 164 D HN 0.114 nan 8.370 nan 0.000 0.453 165 A N 0.881 123.647 122.820 -0.090 0.000 1.832 165 A HA 0.444 4.765 4.320 0.000 0.000 0.214 165 A C 2.036 179.563 177.584 -0.096 0.000 1.242 165 A CA 1.977 53.970 52.037 -0.073 0.000 0.603 165 A CB -1.216 17.740 19.000 -0.074 0.000 0.902 165 A HN 1.206 nan 8.150 nan 0.000 0.455 166 A N -0.613 122.148 122.820 -0.098 0.000 2.255 166 A HA 0.295 4.615 4.320 0.000 0.000 0.206 166 A C 0.030 177.562 177.584 -0.086 0.000 1.193 166 A CA 0.683 52.662 52.037 -0.097 0.000 0.794 166 A CB -0.771 18.181 19.000 -0.079 0.000 0.794 166 A HN 0.622 nan 8.150 nan 0.000 0.481 167 D N -2.319 118.037 120.400 -0.073 0.000 10.226 167 D HA -0.177 4.463 4.640 0.000 0.000 0.359 167 D C -0.594 175.706 176.300 0.000 0.000 2.990 167 D CA 1.210 55.221 54.000 0.018 0.000 2.347 167 D CB -0.522 40.304 40.800 0.044 0.000 1.140 167 D HN 0.286 nan 8.370 nan 0.000 1.059 168 L N 0.423 121.707 121.223 0.101 0.000 2.555 168 L HA 0.245 4.586 4.340 0.000 0.000 0.264 168 L C -1.952 175.032 176.870 0.189 0.000 0.972 168 L CA -1.405 53.487 54.840 0.086 0.000 0.876 168 L CB 2.550 44.604 42.059 -0.007 0.000 1.216 168 L HN 0.127 nan 8.230 nan 0.000 0.415 169 P HA -0.022 nan 4.420 nan 0.000 0.229 169 P C 0.784 178.232 177.300 0.247 0.000 1.160 169 P CA 0.569 63.770 63.100 0.168 0.000 0.777 169 P CB 0.463 32.185 31.700 0.037 0.000 0.814 170 E N -1.918 118.392 120.200 0.182 0.000 2.268 170 E HA -0.179 4.171 4.350 0.000 0.000 0.195 170 E C 1.786 178.541 176.600 0.258 0.000 0.995 170 E CA 0.838 57.341 56.400 0.171 0.000 0.836 170 E CB -0.848 28.907 29.700 0.092 0.000 0.763 170 E HN 0.503 nan 8.360 nan 0.000 0.491 171 H N -1.413 117.765 119.070 0.180 0.000 2.395 171 H HA -0.103 4.453 4.556 0.000 0.000 0.299 171 H C 1.815 177.372 175.328 0.382 0.000 1.070 171 H CA 0.817 56.989 56.048 0.206 0.000 1.356 171 H CB 0.024 29.868 29.762 0.136 0.000 1.401 171 H HN 0.260 nan 8.280 nan 0.000 0.524 172 F N 2.046 122.236 119.950 0.401 0.000 2.095 172 F HA -0.252 4.275 4.527 0.000 0.000 0.298 172 F C 1.940 177.868 175.800 0.213 0.000 1.104 172 F CA 1.876 60.108 58.000 0.388 0.000 1.232 172 F CB -0.433 38.685 39.000 0.196 0.000 0.987 172 F HN 0.176 nan 8.300 nan 0.000 0.475 173 D N 0.428 120.848 120.400 0.034 0.000 2.097 173 D HA -0.197 4.443 4.640 0.000 0.000 0.195 173 D C 2.076 178.357 176.300 -0.031 0.000 0.989 173 D CA 1.835 55.785 54.000 -0.083 0.000 0.827 173 D CB -0.421 40.432 40.800 0.089 0.000 0.966 173 D HN 0.546 nan 8.370 nan 0.000 0.456 174 E N 0.330 120.598 120.200 0.112 0.000 2.085 174 E HA -0.179 4.171 4.350 0.000 0.000 0.194 174 E C 2.147 178.819 176.600 0.119 0.000 0.994 174 E CA 0.467 56.956 56.400 0.149 0.000 0.801 174 E CB -0.062 29.796 29.700 0.264 0.000 0.743 174 E HN 0.108 nan 8.360 nan 0.000 0.453 175 L N 1.380 122.675 121.223 0.119 0.000 2.044 175 L HA -0.120 4.220 4.340 0.000 0.000 0.205 175 L C 2.410 179.223 176.870 -0.094 0.000 1.075 175 L CA 1.733 56.605 54.840 0.053 0.000 0.747 175 L CB -0.399 41.706 42.059 0.077 0.000 0.903 175 L HN -0.083 nan 8.230 nan 0.000 0.435 176 R N -0.582 119.765 120.500 -0.255 0.000 2.096 176 R HA -0.224 4.116 4.340 0.000 0.000 0.235 176 R C 2.187 178.436 176.300 -0.086 0.000 1.127 176 R CA 1.586 57.549 56.100 -0.227 0.000 0.968 176 R CB -0.324 29.726 30.300 -0.416 0.000 0.861 176 R HN 0.403 nan 8.270 nan 0.000 0.440 177 E N 0.037 120.200 120.200 -0.061 0.000 2.118 177 E HA -0.139 4.211 4.350 0.000 0.000 0.195 177 E C 1.507 178.120 176.600 0.020 0.000 0.992 177 E CA 2.234 58.636 56.400 0.003 0.000 0.804 177 E CB -0.202 29.513 29.700 0.026 0.000 0.741 177 E HN 0.391 nan 8.360 nan 0.000 0.458 178 T N 0.223 114.794 114.554 0.029 0.000 2.896 178 T HA 0.015 4.365 4.350 0.000 0.000 0.263 178 T C 1.757 176.481 174.700 0.039 0.000 1.050 178 T CA 0.952 63.088 62.100 0.059 0.000 1.140 178 T CB -0.081 68.853 68.868 0.109 0.000 0.877 178 T HN 0.116 nan 8.240 nan 0.000 0.457 179 L N 0.176 121.388 121.223 -0.018 0.000 2.131 179 L HA 0.074 4.414 4.340 0.000 0.000 0.206 179 L C 1.993 178.843 176.870 -0.034 0.000 1.087 179 L CA 0.580 55.381 54.840 -0.065 0.000 0.767 179 L CB -0.437 41.535 42.059 -0.145 0.000 0.917 179 L HN 0.196 nan 8.230 nan 0.000 0.441 180 L N -0.425 120.789 121.223 -0.014 0.000 2.465 180 L HA -0.048 4.293 4.340 0.000 0.000 0.224 180 L C 1.071 177.946 176.870 0.008 0.000 1.145 180 L CA 1.027 55.867 54.840 -0.001 0.000 0.834 180 L CB -0.769 41.300 42.059 0.016 0.000 0.944 180 L HN 0.202 nan 8.230 nan 0.000 0.451 181 D N -0.780 119.630 120.400 0.016 0.000 2.345 181 D HA 0.035 4.676 4.640 0.000 0.000 0.247 181 D C 1.237 177.552 176.300 0.025 0.000 1.108 181 D CA 0.617 54.632 54.000 0.025 0.000 0.894 181 D CB 1.842 42.664 40.800 0.037 0.000 1.203 181 D HN 0.112 nan 8.370 nan 0.000 0.430 182 G N 3.980 112.794 108.800 0.023 0.000 2.545 182 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 182 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 182 G C 1.036 175.954 174.900 0.030 0.000 1.218 182 G CA 0.878 45.991 45.100 0.022 0.000 0.787 182 G HN 0.658 nan 8.290 nan 0.000 0.571 183 D N 0.451 120.872 120.400 0.034 0.000 2.722 183 D HA -0.233 4.407 4.640 0.000 0.000 0.252 183 D C 1.536 177.869 176.300 0.055 0.000 1.234 183 D CA 1.338 55.361 54.000 0.039 0.000 1.061 183 D CB -0.746 40.079 40.800 0.041 0.000 1.558 183 D HN 0.354 nan 8.370 nan 0.000 0.555 184 I N 1.416 122.035 120.570 0.081 0.000 2.801 184 I HA -0.318 3.853 4.170 0.000 0.000 0.127 184 I C -0.563 175.632 176.117 0.130 0.000 0.889 184 I CA 0.586 61.969 61.300 0.140 0.000 2.783 184 I CB 0.270 38.371 38.000 0.169 0.000 0.617 184 I HN 0.181 nan 8.210 nan 0.000 0.351 185 E N 8.322 128.599 120.200 0.128 0.000 1.865 185 E HA 0.294 4.644 4.350 0.000 0.000 0.269 185 E C -0.039 176.659 176.600 0.163 0.000 1.177 185 E CA -0.390 56.059 56.400 0.083 0.000 0.932 185 E CB 0.481 30.179 29.700 -0.003 0.000 1.066 185 E HN 0.426 nan 8.360 nan 0.000 0.405 186 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 54.916 54.840 0.127 0.000 0.813 186 L CB 0.000 42.093 42.059 0.057 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502