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 1yij_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 0.000 177.331 177.584 -0.421 0.000 1.274 1 A CA 0.000 51.736 52.037 -0.501 0.000 0.836 1 A CB 0.000 18.482 19.000 -0.863 0.000 0.831 2 T N 0.073 114.286 114.554 -0.569 0.000 2.809 2 T HA 0.440 4.790 4.350 0.000 0.000 0.260 2 T C 0.971 175.634 174.700 -0.061 0.000 1.039 2 T CA 1.723 63.694 62.100 -0.214 0.000 1.141 2 T CB -0.049 68.770 68.868 -0.082 0.000 0.869 2 T HN 1.365 nan 8.240 nan 0.000 0.437 3 G N -0.097 108.716 108.800 0.020 0.000 2.619 3 G HA2 0.459 4.419 3.960 0.000 0.000 0.305 3 G HA3 0.459 4.419 3.960 0.000 0.000 0.305 3 G C -2.355 172.595 174.900 0.084 0.000 1.330 3 G CA -0.777 44.351 45.100 0.047 0.000 0.789 3 G HN -0.157 nan 8.290 nan 0.000 0.487 4 P HA -0.017 nan 4.420 nan 0.000 0.216 4 P C 1.610 178.949 177.300 0.065 0.000 1.150 4 P CA 0.777 63.909 63.100 0.053 0.000 0.837 4 P CB 0.252 31.971 31.700 0.032 0.000 0.786 5 R N -1.997 118.545 120.500 0.070 0.000 2.275 5 R HA 0.004 4.344 4.340 0.000 0.000 0.199 5 R C 0.524 176.860 176.300 0.060 0.000 0.989 5 R CA -0.194 55.937 56.100 0.051 0.000 1.016 5 R CB -0.466 29.855 30.300 0.036 0.000 0.918 5 R HN 0.131 nan 8.270 nan 0.000 0.473 6 Y N 1.460 121.758 120.300 -0.004 0.000 2.578 6 Y HA -0.016 4.534 4.550 0.000 0.000 0.339 6 Y C -0.279 175.617 175.900 -0.006 0.000 1.231 6 Y CA 0.266 58.363 58.100 -0.004 0.000 1.461 6 Y CB 0.566 39.024 38.460 -0.003 0.000 1.323 6 Y HN -0.212 nan 8.280 nan 0.000 0.590 7 K N 4.517 124.536 120.400 -0.636 0.000 2.339 7 K HA 0.497 4.817 4.320 0.000 0.000 0.264 7 K C -2.074 174.348 176.600 -0.298 0.000 0.986 7 K CA -0.537 55.544 56.287 -0.342 0.000 0.866 7 K CB 0.856 33.185 32.500 -0.285 0.000 1.103 7 K HN 0.432 nan 8.250 nan 0.000 0.441 8 V N 7.153 127.062 119.914 -0.008 0.000 2.383 8 V HA 0.384 4.504 4.120 0.000 0.000 0.275 8 V C -1.908 174.193 176.094 0.011 0.000 1.036 8 V CA -1.843 60.511 62.300 0.089 0.000 0.889 8 V CB 0.982 32.890 31.823 0.143 0.000 0.985 8 V HN 0.832 nan 8.190 nan 0.000 0.459 9 P HA 0.118 nan 4.420 nan 0.000 0.269 9 P C 0.116 177.402 177.300 -0.022 0.000 1.217 9 P CA -0.103 62.988 63.100 -0.014 0.000 0.783 9 P CB 0.365 32.074 31.700 0.015 0.000 0.898 10 M N 1.350 120.906 119.600 -0.073 0.000 2.252 10 M HA 0.011 4.491 4.480 0.000 0.000 0.333 10 M C 2.017 178.318 176.300 0.001 0.000 1.111 10 M CA 0.423 55.670 55.300 -0.089 0.000 1.140 10 M CB 0.212 32.652 32.600 -0.266 0.000 1.538 10 M HN 0.395 nan 8.290 nan 0.000 0.448 11 R N 1.658 122.171 120.500 0.022 0.000 2.112 11 R HA -0.181 4.159 4.340 0.000 0.000 0.242 11 R C 1.565 177.915 176.300 0.085 0.000 1.137 11 R CA 1.996 58.126 56.100 0.050 0.000 0.944 11 R CB -0.040 30.288 30.300 0.045 0.000 0.857 11 R HN 0.591 nan 8.270 nan 0.000 0.435 12 R N -0.256 120.329 120.500 0.142 0.000 2.339 12 R HA -0.080 4.260 4.340 0.000 0.000 0.199 12 R C 1.824 178.245 176.300 0.201 0.000 1.018 12 R CA 0.529 56.733 56.100 0.172 0.000 1.036 12 R CB 0.025 30.447 30.300 0.204 0.000 0.899 12 R HN 0.089 nan 8.270 nan 0.000 0.473 13 R N 0.656 121.265 120.500 0.181 0.000 2.195 13 R HA 0.090 4.430 4.340 0.000 0.000 0.197 13 R C 1.736 178.090 176.300 0.091 0.000 0.990 13 R CA 0.781 56.974 56.100 0.155 0.000 1.048 13 R CB 0.169 30.543 30.300 0.123 0.000 0.997 13 R HN -0.006 nan 8.270 nan 0.000 0.502 14 R N 0.394 120.937 120.500 0.073 0.000 2.073 14 R HA -0.039 4.301 4.340 0.000 0.000 0.234 14 R C 1.750 178.082 176.300 0.053 0.000 1.134 14 R CA 1.831 57.966 56.100 0.058 0.000 0.952 14 R CB -0.297 30.034 30.300 0.052 0.000 0.850 14 R HN 0.292 nan 8.270 nan 0.000 0.433 15 E N 0.513 120.746 120.200 0.055 0.000 2.472 15 E HA -0.021 4.329 4.350 0.000 0.000 0.200 15 E C 0.208 176.833 176.600 0.041 0.000 1.046 15 E CA 0.401 56.828 56.400 0.044 0.000 0.871 15 E CB 0.077 29.803 29.700 0.043 0.000 0.806 15 E HN 0.404 nan 8.360 nan 0.000 0.533 16 A N 0.997 123.848 122.820 0.051 0.000 2.610 16 A HA -0.302 4.018 4.320 0.000 0.000 0.299 16 A C 1.023 178.624 177.584 0.029 0.000 1.487 16 A CA 1.242 53.305 52.037 0.043 0.000 0.743 16 A CB -1.569 17.450 19.000 0.033 0.000 1.070 16 A HN 0.380 nan 8.150 nan 0.000 0.439 17 R N -1.339 119.179 120.500 0.030 0.000 2.412 17 R HA 0.129 4.469 4.340 0.000 0.000 0.212 17 R C -0.159 176.121 176.300 -0.034 0.000 0.878 17 R CA 0.975 57.077 56.100 0.003 0.000 1.022 17 R CB 0.677 30.981 30.300 0.007 0.000 1.265 17 R HN 0.488 nan 8.270 nan 0.000 0.620 18 T N 0.891 115.419 114.554 -0.044 0.000 2.840 18 T HA 0.106 4.456 4.350 0.000 0.000 0.287 18 T C -1.267 173.339 174.700 -0.157 0.000 0.991 18 T CA -0.664 61.324 62.100 -0.186 0.000 0.964 18 T CB 2.296 70.906 68.868 -0.430 0.000 0.954 18 T HN -0.073 nan 8.240 nan 0.000 0.438 19 D N 2.321 122.641 120.400 -0.132 0.000 2.422 19 D HA 0.116 4.756 4.640 0.000 0.000 0.227 19 D C 0.256 176.512 176.300 -0.074 0.000 1.190 19 D CA -0.261 53.727 54.000 -0.020 0.000 0.905 19 D CB 0.412 41.215 40.800 0.005 0.000 1.034 19 D HN 0.517 nan 8.370 nan 0.000 0.507 20 Y N 2.173 122.486 120.300 0.022 0.000 2.242 20 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 20 Y C 2.426 178.281 175.900 -0.075 0.000 1.137 20 Y CA 1.042 59.118 58.100 -0.039 0.000 1.181 20 Y CB -0.014 38.395 38.460 -0.084 0.000 0.989 20 Y HN 0.619 nan 8.280 nan 0.000 0.527 21 H N -0.503 118.648 119.070 0.134 0.000 2.387 21 H HA -0.192 4.364 4.556 0.000 0.000 0.299 21 H C 2.097 177.449 175.328 0.039 0.000 1.090 21 H CA 1.813 57.906 56.048 0.076 0.000 1.332 21 H CB -0.061 29.734 29.762 0.055 0.000 1.386 21 H HN 0.462 nan 8.280 nan 0.000 0.516 22 Q N 1.018 120.892 119.800 0.123 0.000 2.123 22 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 22 Q C 2.441 178.447 176.000 0.010 0.000 0.966 22 Q CA 0.693 56.529 55.803 0.054 0.000 0.845 22 Q CB 0.177 28.932 28.738 0.028 0.000 0.907 22 Q HN 0.257 nan 8.270 nan 0.000 0.439 23 R N 0.027 120.508 120.500 -0.031 0.000 2.096 23 R HA -0.172 4.169 4.340 0.000 0.000 0.235 23 R C 2.230 178.518 176.300 -0.020 0.000 1.127 23 R CA 1.197 57.257 56.100 -0.066 0.000 0.968 23 R CB -0.224 29.972 30.300 -0.174 0.000 0.861 23 R HN 0.315 nan 8.270 nan 0.000 0.440 24 L N 0.907 122.133 121.223 0.005 0.000 2.005 24 L HA -0.056 4.284 4.340 0.000 0.000 0.207 24 L C 2.083 178.962 176.870 0.016 0.000 1.072 24 L CA 1.788 56.636 54.840 0.013 0.000 0.744 24 L CB -0.444 41.619 42.059 0.007 0.000 0.895 24 L HN 0.030 nan 8.230 nan 0.000 0.433 25 R N -1.144 119.372 120.500 0.027 0.000 2.159 25 R HA -0.150 4.190 4.340 0.000 0.000 0.237 25 R C 2.015 178.325 176.300 0.016 0.000 1.131 25 R CA 1.160 57.276 56.100 0.026 0.000 0.982 25 R CB -0.440 29.882 30.300 0.037 0.000 0.868 25 R HN 0.271 nan 8.270 nan 0.000 0.453 26 L N 0.179 121.408 121.223 0.010 0.000 2.023 26 L HA -0.043 4.297 4.340 0.000 0.000 0.205 26 L C 1.743 178.613 176.870 0.001 0.000 1.073 26 L CA 1.622 56.463 54.840 0.003 0.000 0.745 26 L CB -0.498 41.555 42.059 -0.009 0.000 0.900 26 L HN 0.176 nan 8.230 nan 0.000 0.435 27 L N -0.958 120.264 121.223 -0.001 0.000 2.456 27 L HA -0.198 4.142 4.340 0.000 0.000 0.224 27 L C 2.325 179.197 176.870 0.003 0.000 1.148 27 L CA 0.663 55.502 54.840 -0.000 0.000 0.825 27 L CB -0.530 41.529 42.059 0.001 0.000 0.937 27 L HN 0.290 nan 8.230 nan 0.000 0.450 28 K N 0.238 120.641 120.400 0.006 0.000 2.097 28 K HA -0.151 4.169 4.320 0.000 0.000 0.206 28 K C 2.363 178.966 176.600 0.005 0.000 1.049 28 K CA 1.646 57.937 56.287 0.006 0.000 0.933 28 K CB -0.207 32.298 32.500 0.009 0.000 0.717 28 K HN 0.384 nan 8.250 nan 0.000 0.442 29 S N -0.081 115.622 115.700 0.005 0.000 2.420 29 S HA -0.157 4.313 4.470 0.000 0.000 0.237 29 S C 1.781 176.383 174.600 0.002 0.000 1.023 29 S CA 1.372 59.575 58.200 0.004 0.000 0.991 29 S CB -0.692 62.511 63.200 0.005 0.000 0.792 29 S HN 0.528 nan 8.310 nan 0.000 0.488 30 G N 0.928 109.729 108.800 0.002 0.000 2.234 30 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 30 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 30 G C 0.113 175.013 174.900 -0.000 0.000 0.987 30 G CA 0.615 45.716 45.100 0.001 0.000 0.625 30 G HN 0.676 nan 8.290 nan 0.000 0.532 31 K N 0.856 121.256 120.400 0.000 0.000 2.098 31 K HA 0.514 4.834 4.320 0.000 0.000 0.244 31 K C -2.433 174.165 176.600 -0.003 0.000 1.014 31 K CA -1.787 54.499 56.287 -0.001 0.000 0.917 31 K CB 0.625 33.126 32.500 0.001 0.000 1.072 31 K HN 0.025 nan 8.250 nan 0.000 0.477 32 P HA 0.149 nan 4.420 nan 0.000 0.274 32 P C -0.918 176.377 177.300 -0.008 0.000 1.231 32 P CA -0.222 62.873 63.100 -0.007 0.000 0.790 32 P CB 0.639 32.333 31.700 -0.009 0.000 0.951 33 R N 1.411 121.905 120.500 -0.012 0.000 2.349 33 R HA 0.384 4.725 4.340 0.000 0.000 0.299 33 R C -0.436 175.853 176.300 -0.017 0.000 1.027 33 R CA -0.865 55.227 56.100 -0.013 0.000 0.958 33 R CB 0.476 30.765 30.300 -0.019 0.000 1.047 33 R HN 0.348 nan 8.270 nan 0.000 0.468 34 L N 4.605 125.819 121.223 -0.015 0.000 2.353 34 L HA 0.208 4.548 4.340 0.000 0.000 0.269 34 L C -0.838 176.016 176.870 -0.026 0.000 1.085 34 L CA -0.333 54.494 54.840 -0.022 0.000 0.938 34 L CB 1.022 43.070 42.059 -0.019 0.000 1.312 34 L HN 0.299 nan 8.230 nan 0.000 0.429 35 V N 4.799 124.694 119.914 -0.032 0.000 2.425 35 V HA 0.323 4.443 4.120 0.000 0.000 0.276 35 V C 0.929 176.996 176.094 -0.046 0.000 1.017 35 V CA 0.274 62.551 62.300 -0.038 0.000 1.062 35 V CB 0.128 31.929 31.823 -0.037 0.000 0.997 35 V HN 0.857 nan 8.190 nan 0.000 0.476 36 A N 7.784 130.573 122.820 -0.051 0.000 2.273 36 A HA 0.790 5.110 4.320 0.000 0.000 0.320 36 A C -0.035 177.506 177.584 -0.070 0.000 1.358 36 A CA -0.716 51.282 52.037 -0.064 0.000 0.910 36 A CB 0.358 19.319 19.000 -0.066 0.000 1.159 36 A HN 0.651 nan 8.150 nan 0.000 0.526 37 R N 1.570 122.028 120.500 -0.071 0.000 2.854 37 R HA 0.658 4.998 4.340 0.000 0.000 0.271 37 R C -0.724 175.533 176.300 -0.072 0.000 0.996 37 R CA -0.500 55.560 56.100 -0.066 0.000 0.961 37 R CB 1.936 32.205 30.300 -0.051 0.000 1.182 37 R HN 0.783 nan 8.270 nan 0.000 0.479 38 K N -0.144 120.223 120.400 -0.055 0.000 2.400 38 K HA 0.588 4.908 4.320 0.000 0.000 0.246 38 K C -0.608 175.982 176.600 -0.017 0.000 0.995 38 K CA -0.684 55.575 56.287 -0.045 0.000 0.840 38 K CB 2.434 34.908 32.500 -0.044 0.000 1.293 38 K HN 0.466 nan 8.250 nan 0.000 0.445 39 S N -0.373 115.329 115.700 0.002 0.000 2.618 39 S HA 0.244 4.715 4.470 0.000 0.000 0.277 39 S C 0.186 174.798 174.600 0.019 0.000 1.138 39 S CA -0.735 57.486 58.200 0.035 0.000 0.844 39 S CB 1.142 64.403 63.200 0.100 0.000 1.127 39 S HN 0.653 nan 8.310 nan 0.000 0.474 40 N N 1.576 120.288 118.700 0.019 0.000 2.149 40 N HA -0.045 4.696 4.740 0.000 0.000 0.188 40 N C 0.839 176.333 175.510 -0.026 0.000 1.019 40 N CA 1.302 54.353 53.050 0.002 0.000 0.857 40 N CB -0.092 38.400 38.487 0.008 0.000 0.997 40 N HN 0.556 nan 8.380 nan 0.000 0.426 41 K N -1.069 119.300 120.400 -0.051 0.000 2.373 41 K HA 0.151 4.471 4.320 0.000 0.000 0.200 41 K C 0.046 176.408 176.600 -0.396 0.000 1.054 41 K CA 0.113 56.277 56.287 -0.205 0.000 1.065 41 K CB 0.793 33.144 32.500 -0.248 0.000 0.886 41 K HN 0.177 nan 8.250 nan 0.000 0.546 42 H N -0.824 118.255 119.070 0.016 0.000 2.941 42 H HA 0.439 4.995 4.556 0.000 0.000 0.344 42 H C -1.124 174.122 175.328 -0.137 0.000 1.235 42 H CA -0.787 55.238 56.048 -0.039 0.000 1.149 42 H CB 2.171 31.952 29.762 0.032 0.000 1.885 42 H HN -0.319 nan 8.280 nan 0.000 0.558 43 V N 1.471 121.333 119.914 -0.087 0.000 2.668 43 V HA 0.312 4.432 4.120 0.000 0.000 0.304 43 V C -0.241 175.669 176.094 -0.307 0.000 1.071 43 V CA -0.708 61.497 62.300 -0.158 0.000 0.894 43 V CB 2.561 34.327 31.823 -0.094 0.000 1.008 43 V HN 0.609 nan 8.190 nan 0.000 0.425 44 R N 3.489 123.833 120.500 -0.259 0.000 2.664 44 R HA 0.895 5.235 4.340 0.000 0.000 0.286 44 R C -0.761 175.466 176.300 -0.121 0.000 0.967 44 R CA -0.196 55.767 56.100 -0.228 0.000 0.933 44 R CB 1.980 32.176 30.300 -0.174 0.000 1.146 44 R HN 0.861 nan 8.270 nan 0.000 0.468 45 A N 3.775 126.541 122.820 -0.090 0.000 2.414 45 A HA 0.404 4.724 4.320 0.000 0.000 0.286 45 A C -1.425 176.130 177.584 -0.049 0.000 1.073 45 A CA -0.705 51.289 52.037 -0.071 0.000 0.727 45 A CB 1.485 20.436 19.000 -0.082 0.000 1.215 45 A HN 0.747 nan 8.150 nan 0.000 0.430 46 Q N 1.364 121.140 119.800 -0.041 0.000 2.377 46 Q HA 0.618 4.958 4.340 0.000 0.000 0.271 46 Q C -1.218 174.765 176.000 -0.029 0.000 1.077 46 Q CA -0.637 55.148 55.803 -0.029 0.000 0.820 46 Q CB 2.877 31.602 28.738 -0.022 0.000 1.347 46 Q HN 0.680 nan 8.270 nan 0.000 0.444 47 L N 2.728 123.936 121.223 -0.025 0.000 2.301 47 L HA 0.452 4.792 4.340 0.000 0.000 0.278 47 L C -1.030 175.829 176.870 -0.018 0.000 1.022 47 L CA -0.744 54.082 54.840 -0.023 0.000 0.854 47 L CB 1.167 43.211 42.059 -0.024 0.000 1.226 47 L HN 0.377 nan 8.230 nan 0.000 0.429 48 V N 2.193 122.096 119.914 -0.018 0.000 2.427 48 V HA 0.422 4.542 4.120 0.000 0.000 0.286 48 V C 0.419 176.505 176.094 -0.013 0.000 1.034 48 V CA -0.343 61.948 62.300 -0.015 0.000 0.893 48 V CB 1.751 33.563 31.823 -0.019 0.000 0.982 48 V HN 0.627 nan 8.190 nan 0.000 0.452 49 T N 3.821 118.369 114.554 -0.010 0.000 2.948 49 T HA 0.641 4.991 4.350 0.000 0.000 0.285 49 T C -0.698 173.998 174.700 -0.006 0.000 1.019 49 T CA -0.429 61.667 62.100 -0.007 0.000 1.013 49 T CB 1.353 70.217 68.868 -0.006 0.000 1.117 49 T HN 0.376 nan 8.240 nan 0.000 0.533 50 L N 1.728 122.949 121.223 -0.004 0.000 2.375 50 L HA 0.743 5.083 4.340 0.000 0.000 0.271 50 L C 0.454 177.325 176.870 0.001 0.000 1.107 50 L CA 0.376 55.215 54.840 -0.001 0.000 0.806 50 L CB 0.987 43.046 42.059 0.001 0.000 1.146 50 L HN 0.776 nan 8.230 nan 0.000 0.447 51 G N 2.921 111.723 108.800 0.003 0.000 2.660 51 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 51 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 51 G C -2.359 172.544 174.900 0.006 0.000 1.369 51 G CA -0.783 44.319 45.100 0.003 0.000 0.912 51 G HN 0.475 nan 8.290 nan 0.000 0.479 52 P HA -0.097 nan 4.420 nan 0.000 0.217 52 P C 0.952 178.256 177.300 0.007 0.000 1.148 52 P CA 1.149 64.252 63.100 0.005 0.000 0.834 52 P CB 0.331 32.033 31.700 0.004 0.000 0.783 53 N N -1.661 117.043 118.700 0.007 0.000 2.200 53 N HA 0.288 5.029 4.740 0.000 0.000 0.224 53 N C 0.707 176.223 175.510 0.011 0.000 1.179 53 N CA 0.594 53.649 53.050 0.009 0.000 0.877 53 N CB 1.621 40.112 38.487 0.007 0.000 1.072 53 N HN 0.145 nan 8.380 nan 0.000 0.519 54 G N 0.432 109.238 108.800 0.011 0.000 2.347 54 G HA2 -0.088 3.872 3.960 0.000 0.000 0.321 54 G HA3 -0.088 3.872 3.960 0.000 0.000 0.321 54 G C -1.862 173.042 174.900 0.007 0.000 1.412 54 G CA -0.905 44.202 45.100 0.013 0.000 0.990 54 G HN -0.076 nan 8.290 nan 0.000 0.637 55 D N 0.425 120.828 120.400 0.004 0.000 2.419 55 D HA 0.344 4.984 4.640 0.000 0.000 0.236 55 D C -0.357 175.941 176.300 -0.002 0.000 1.165 55 D CA 0.583 54.582 54.000 -0.002 0.000 0.882 55 D CB 0.855 41.650 40.800 -0.009 0.000 1.201 55 D HN 0.290 nan 8.370 nan 0.000 0.443 56 D N 0.513 120.911 120.400 -0.004 0.000 2.391 56 D HA 0.206 4.846 4.640 0.000 0.000 0.245 56 D C -0.477 175.820 176.300 -0.006 0.000 1.069 56 D CA -0.288 53.710 54.000 -0.003 0.000 0.831 56 D CB 1.551 42.349 40.800 -0.003 0.000 1.204 56 D HN 0.022 nan 8.370 nan 0.000 0.503 57 T N 2.813 117.364 114.554 -0.005 0.000 2.743 57 T HA 0.176 4.527 4.350 0.000 0.000 0.293 57 T C 1.427 176.124 174.700 -0.006 0.000 0.945 57 T CA -0.333 61.763 62.100 -0.007 0.000 1.030 57 T CB 0.898 69.762 68.868 -0.006 0.000 0.912 57 T HN 0.107 nan 8.240 nan 0.000 0.483 58 L N 2.674 123.892 121.223 -0.008 0.000 2.416 58 L HA 0.510 4.850 4.340 0.000 0.000 0.216 58 L C 1.094 177.959 176.870 -0.007 0.000 1.098 58 L CA 0.466 55.301 54.840 -0.007 0.000 0.840 58 L CB -0.086 41.968 42.059 -0.008 0.000 0.981 58 L HN 0.740 nan 8.230 nan 0.000 0.462 59 A N -1.339 121.475 122.820 -0.010 0.000 2.555 59 A HA 0.711 5.032 4.320 0.000 0.000 0.297 59 A C -0.562 177.013 177.584 -0.014 0.000 1.060 59 A CA -0.066 51.965 52.037 -0.012 0.000 0.710 59 A CB 1.091 20.081 19.000 -0.017 0.000 1.282 59 A HN -0.001 nan 8.150 nan 0.000 0.399 60 S N 0.210 115.904 115.700 -0.010 0.000 2.685 60 S HA 0.994 5.464 4.470 0.000 0.000 0.282 60 S C -0.550 174.046 174.600 -0.006 0.000 1.159 60 S CA -0.249 57.946 58.200 -0.009 0.000 0.833 60 S CB 1.809 65.011 63.200 0.003 0.000 1.151 60 S HN 2.538 nan 8.310 nan 0.000 0.485 61 A N 1.119 123.935 122.820 -0.007 0.000 2.491 61 A HA 0.668 4.988 4.320 0.000 0.000 0.293 61 A C -1.455 176.138 177.584 0.015 0.000 1.047 61 A CA -0.511 51.525 52.037 -0.002 0.000 0.735 61 A CB 1.056 20.027 19.000 -0.050 0.000 1.281 61 A HN 0.934 nan 8.150 nan 0.000 0.398 62 H N 2.021 121.062 119.070 -0.049 0.000 2.524 62 H HA 0.428 4.984 4.556 0.000 0.000 0.353 62 H C 1.333 176.631 175.328 -0.050 0.000 1.136 62 H CA 0.340 56.350 56.048 -0.064 0.000 1.193 62 H CB 2.294 31.997 29.762 -0.099 0.000 1.558 62 H HN 0.785 nan 8.280 nan 0.000 0.515 63 S N 2.171 117.851 115.700 -0.033 0.000 2.440 63 S HA -0.220 4.250 4.470 0.000 0.000 0.238 63 S C 1.926 176.693 174.600 0.278 0.000 1.010 63 S CA 1.374 59.636 58.200 0.105 0.000 0.972 63 S CB -0.333 62.945 63.200 0.129 0.000 0.774 63 S HN 0.621 nan 8.310 nan 0.000 0.501 64 S N 2.905 118.837 115.700 0.388 0.000 2.387 64 S HA -0.128 4.342 4.470 0.000 0.000 0.226 64 S C 1.447 176.120 174.600 0.122 0.000 1.026 64 S CA 0.860 59.156 58.200 0.160 0.000 0.972 64 S CB -0.715 62.320 63.200 -0.276 0.000 0.814 64 S HN 0.810 nan 8.310 nan 0.000 0.477 65 D N 0.654 121.122 120.400 0.114 0.000 2.325 65 D HA 0.078 4.718 4.640 0.000 0.000 0.234 65 D C 1.456 177.891 176.300 0.224 0.000 1.122 65 D CA -0.154 53.924 54.000 0.131 0.000 0.850 65 D CB 0.073 40.940 40.800 0.111 0.000 0.921 65 D HN 0.349 nan 8.370 nan 0.000 0.513 66 L N 1.380 122.717 121.223 0.190 0.000 2.095 66 L HA 0.136 4.476 4.340 0.000 0.000 0.204 66 L C 2.482 179.551 176.870 0.331 0.000 1.080 66 L CA 1.290 56.237 54.840 0.177 0.000 0.759 66 L CB -0.709 41.326 42.059 -0.039 0.000 0.914 66 L HN 0.087 nan 8.230 nan 0.000 0.439 67 A N -0.751 122.256 122.820 0.311 0.000 1.986 67 A HA -0.298 4.023 4.320 0.000 0.000 0.220 67 A C 2.211 179.923 177.584 0.213 0.000 1.171 67 A CA 1.745 53.959 52.037 0.295 0.000 0.640 67 A CB -0.798 18.323 19.000 0.201 0.000 0.811 67 A HN 0.613 nan 8.150 nan 0.000 0.451 68 E N -1.767 118.530 120.200 0.161 0.000 2.448 68 E HA -0.211 4.139 4.350 0.000 0.000 0.203 68 E C 0.405 176.878 176.600 -0.211 0.000 1.046 68 E CA 1.073 57.454 56.400 -0.031 0.000 0.871 68 E CB -0.154 29.495 29.700 -0.084 0.000 0.790 68 E HN 0.809 nan 8.360 nan 0.000 0.545 69 Y N -1.901 118.466 120.300 0.112 0.000 2.557 69 Y HA 0.348 4.898 4.550 0.000 0.000 0.247 69 Y C 1.323 177.322 175.900 0.165 0.000 1.164 69 Y CA 0.191 58.360 58.100 0.115 0.000 1.218 69 Y CB 1.768 40.287 38.460 0.097 0.000 1.210 69 Y HN 0.159 nan 8.280 nan 0.000 0.529 70 G N -1.560 107.422 108.800 0.304 0.000 2.480 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 70 G C 0.020 175.188 174.900 0.447 0.000 1.004 70 G CA -0.601 44.693 45.100 0.323 0.000 0.696 70 G HN 0.254 nan 8.290 nan 0.000 0.478 71 W N 2.463 123.864 121.300 0.169 0.000 2.385 71 W HA 0.392 5.052 4.660 0.000 0.000 0.336 71 W C 0.710 177.218 176.519 -0.019 0.000 1.351 71 W CA 1.242 58.564 57.345 -0.037 0.000 1.295 71 W CB 0.520 29.939 29.460 -0.068 0.000 1.239 71 W HN 0.362 nan 8.180 nan 0.000 0.565 72 E N 3.920 123.776 120.200 -0.574 0.000 2.714 72 E HA 0.277 4.628 4.350 0.000 0.000 0.219 72 E C -0.153 175.671 176.600 -1.294 0.000 0.979 72 E CA -0.057 56.024 56.400 -0.531 0.000 1.092 72 E CB 0.393 30.039 29.700 -0.091 0.000 1.049 72 E HN 0.355 nan 8.360 nan 0.000 0.487 73 A N 1.208 122.939 122.820 -1.814 0.000 2.282 73 A HA 0.692 5.012 4.320 0.000 0.000 0.324 73 A C -2.552 174.666 177.584 -0.610 0.000 1.119 73 A CA -1.466 49.637 52.037 -1.557 0.000 0.880 73 A CB 0.392 18.499 19.000 -1.489 0.000 1.294 73 A HN 0.019 nan 8.150 nan 0.000 0.493 74 P HA 0.117 nan 4.420 nan 0.000 0.271 74 P C 0.435 177.826 177.300 0.151 0.000 1.238 74 P CA 0.666 63.676 63.100 -0.150 0.000 0.794 74 P CB 0.370 31.959 31.700 -0.185 0.000 0.959 75 T N -3.864 110.722 114.554 0.053 0.000 3.252 75 T HA 0.367 4.717 4.350 0.000 0.000 0.286 75 T C 0.865 175.561 174.700 -0.007 0.000 1.013 75 T CA -0.172 61.978 62.100 0.083 0.000 0.914 75 T CB -0.539 68.394 68.868 0.107 0.000 1.131 75 T HN 0.431 nan 8.240 nan 0.000 0.529 76 G N 1.899 110.695 108.800 -0.006 0.000 4.331 76 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 76 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 76 G C -0.272 174.650 174.900 0.037 0.000 1.158 76 G CA -0.790 44.305 45.100 -0.009 0.000 0.916 76 G HN 0.604 nan 8.290 nan 0.000 0.553 77 N N -1.558 117.184 118.700 0.070 0.000 2.966 77 N HA 0.457 5.197 4.740 0.000 0.000 0.314 77 N C 1.336 176.895 175.510 0.082 0.000 1.397 77 N CA -1.054 52.057 53.050 0.102 0.000 0.776 77 N CB 0.671 39.251 38.487 0.155 0.000 1.576 77 N HN -0.252 nan 8.380 nan 0.000 0.592 78 M N -0.775 118.889 119.600 0.108 0.000 2.065 78 M HA -0.027 4.453 4.480 0.000 0.000 0.259 78 M C -0.865 175.448 176.300 0.021 0.000 1.071 78 M CA 1.936 57.274 55.300 0.063 0.000 1.109 78 M CB -2.428 30.208 32.600 0.060 0.000 1.313 78 M HN 0.472 nan 8.290 nan 0.000 0.408 79 P HA -0.121 nan 4.420 nan 0.000 0.216 79 P C 1.937 179.223 177.300 -0.023 0.000 1.153 79 P CA 1.640 64.652 63.100 -0.146 0.000 0.858 79 P CB -0.105 31.572 31.700 -0.038 0.000 0.789 80 S N -1.170 114.473 115.700 -0.095 0.000 2.353 80 S HA -0.203 4.267 4.470 0.000 0.000 0.222 80 S C 1.938 176.466 174.600 -0.121 0.000 1.035 80 S CA 1.508 59.554 58.200 -0.257 0.000 1.025 80 S CB -1.150 61.994 63.200 -0.092 0.000 0.902 80 S HN 0.075 nan 8.310 nan 0.000 0.440 81 A N 0.693 123.500 122.820 -0.021 0.000 1.849 81 A HA -0.175 4.145 4.320 0.000 0.000 0.217 81 A C 1.980 179.589 177.584 0.043 0.000 1.202 81 A CA 2.101 54.138 52.037 -0.001 0.000 0.629 81 A CB -1.652 17.362 19.000 0.023 0.000 0.834 81 A HN 0.769 nan 8.150 nan 0.000 0.447 82 Y N 0.592 120.906 120.300 0.023 0.000 2.062 82 Y HA -0.304 4.246 4.550 0.000 0.000 0.276 82 Y C 2.072 178.004 175.900 0.054 0.000 1.189 82 Y CA 2.317 60.478 58.100 0.101 0.000 1.130 82 Y CB -0.401 38.215 38.460 0.259 0.000 0.959 82 Y HN 0.255 nan 8.280 nan 0.000 0.499 83 L N -0.754 120.654 121.223 0.308 0.000 2.012 83 L HA -0.275 4.065 4.340 0.000 0.000 0.210 83 L C 2.397 179.192 176.870 -0.125 0.000 1.073 83 L CA 1.979 56.859 54.840 0.067 0.000 0.748 83 L CB -1.096 40.886 42.059 -0.130 0.000 0.891 83 L HN 0.249 nan 8.230 nan 0.000 0.431 84 T N -0.336 114.135 114.554 -0.139 0.000 2.759 84 T HA -0.145 4.205 4.350 0.000 0.000 0.269 84 T C 1.841 176.456 174.700 -0.143 0.000 1.042 84 T CA 1.310 63.326 62.100 -0.140 0.000 1.140 84 T CB -0.605 68.188 68.868 -0.125 0.000 0.864 84 T HN 0.590 nan 8.240 nan 0.000 0.455 85 G N 1.500 110.202 108.800 -0.164 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 1.496 176.267 174.900 -0.216 0.000 1.174 85 G CA 0.698 45.687 45.100 -0.186 0.000 0.780 85 G HN 0.423 nan 8.290 nan 0.000 0.537 86 L N 0.220 121.269 121.223 -0.290 0.000 2.083 86 L HA 0.042 4.382 4.340 0.000 0.000 0.209 86 L C 2.496 179.262 176.870 -0.172 0.000 1.083 86 L CA 1.536 56.227 54.840 -0.249 0.000 0.752 86 L CB -0.628 41.287 42.059 -0.239 0.000 0.899 86 L HN 0.193 nan 8.230 nan 0.000 0.433 87 L N -0.031 121.086 121.223 -0.177 0.000 2.017 87 L HA -0.067 4.273 4.340 0.000 0.000 0.208 87 L C 2.525 179.320 176.870 -0.125 0.000 1.073 87 L CA 2.174 56.906 54.840 -0.180 0.000 0.745 87 L CB -1.262 40.670 42.059 -0.213 0.000 0.894 87 L HN 0.284 nan 8.230 nan 0.000 0.432 88 A N -0.619 122.136 122.820 -0.108 0.000 1.902 88 A HA -0.065 4.255 4.320 0.000 0.000 0.217 88 A C 2.342 179.881 177.584 -0.076 0.000 1.181 88 A CA 1.533 53.524 52.037 -0.077 0.000 0.623 88 A CB -1.588 17.368 19.000 -0.073 0.000 0.818 88 A HN 0.541 nan 8.150 nan 0.000 0.443 89 G N -0.064 108.678 108.800 -0.096 0.000 2.446 89 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 89 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 89 G C 1.567 176.425 174.900 -0.071 0.000 1.168 89 G CA 1.116 46.164 45.100 -0.087 0.000 0.771 89 G HN 0.438 nan 8.290 nan 0.000 0.551 90 L N -0.376 120.800 121.223 -0.078 0.000 2.017 90 L HA -0.050 4.290 4.340 0.000 0.000 0.208 90 L C 3.187 180.031 176.870 -0.042 0.000 1.073 90 L CA 1.203 56.007 54.840 -0.060 0.000 0.745 90 L CB -0.380 41.636 42.059 -0.072 0.000 0.894 90 L HN 0.132 nan 8.230 nan 0.000 0.432 91 R N -0.113 120.361 120.500 -0.043 0.000 2.091 91 R HA -0.170 4.170 4.340 0.000 0.000 0.238 91 R C 2.439 178.725 176.300 -0.022 0.000 1.136 91 R CA 1.348 57.434 56.100 -0.024 0.000 0.959 91 R CB -0.582 29.706 30.300 -0.019 0.000 0.856 91 R HN 0.388 nan 8.270 nan 0.000 0.437 92 A N 1.034 123.836 122.820 -0.030 0.000 1.865 92 A HA -0.234 4.086 4.320 0.000 0.000 0.217 92 A C 2.080 179.651 177.584 -0.023 0.000 1.191 92 A CA 1.296 53.317 52.037 -0.027 0.000 0.623 92 A CB -0.497 18.483 19.000 -0.035 0.000 0.826 92 A HN 0.229 nan 8.150 nan 0.000 0.444 93 Q N -0.697 119.087 119.800 -0.027 0.000 2.152 93 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 93 Q C 1.991 177.982 176.000 -0.014 0.000 0.985 93 Q CA 1.629 57.419 55.803 -0.021 0.000 0.863 93 Q CB -0.351 28.372 28.738 -0.025 0.000 0.904 93 Q HN 0.641 nan 8.270 nan 0.000 0.422 94 E N 0.067 120.259 120.200 -0.012 0.000 2.110 94 E HA -0.090 4.260 4.350 0.000 0.000 0.193 94 E C 1.605 178.202 176.600 -0.004 0.000 0.988 94 E CA 1.018 57.415 56.400 -0.006 0.000 0.804 94 E CB -0.136 29.563 29.700 -0.001 0.000 0.745 94 E HN 0.311 nan 8.360 nan 0.000 0.458 95 A N -0.351 122.466 122.820 -0.006 0.000 2.239 95 A HA 0.189 4.510 4.320 0.000 0.000 0.209 95 A C 1.618 179.198 177.584 -0.006 0.000 1.171 95 A CA 1.247 53.281 52.037 -0.005 0.000 0.768 95 A CB -0.341 18.655 19.000 -0.006 0.000 0.790 95 A HN 0.295 nan 8.150 nan 0.000 0.478 96 G N -1.953 106.843 108.800 -0.007 0.000 2.157 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 96 G C 0.143 175.038 174.900 -0.008 0.000 0.982 96 G CA 0.065 45.161 45.100 -0.006 0.000 0.650 96 G HN 0.766 nan 8.290 nan 0.000 0.527 97 V N 0.912 120.820 119.914 -0.011 0.000 2.488 97 V HA 0.339 4.459 4.120 0.000 0.000 0.277 97 V C 1.192 177.278 176.094 -0.014 0.000 1.046 97 V CA 0.719 63.012 62.300 -0.012 0.000 0.986 97 V CB 1.367 33.181 31.823 -0.015 0.000 0.989 97 V HN 0.476 nan 8.190 nan 0.000 0.475 98 E N 3.071 123.264 120.200 -0.011 0.000 2.330 98 E HA 0.127 4.477 4.350 0.000 0.000 0.200 98 E C 0.323 176.916 176.600 -0.011 0.000 0.922 98 E CA 0.144 56.537 56.400 -0.011 0.000 0.935 98 E CB 0.846 30.541 29.700 -0.008 0.000 0.917 98 E HN 0.917 nan 8.360 nan 0.000 0.491 99 E N 0.293 120.488 120.200 -0.008 0.000 2.393 99 E HA 0.771 5.121 4.350 0.000 0.000 0.273 99 E C -1.186 175.411 176.600 -0.005 0.000 0.918 99 E CA -1.174 55.223 56.400 -0.005 0.000 0.773 99 E CB 2.527 32.227 29.700 0.001 0.000 1.275 99 E HN 0.000 nan 8.360 nan 0.000 0.451 100 A N 0.772 123.591 122.820 -0.001 0.000 2.601 100 A HA 0.560 4.881 4.320 0.000 0.000 0.291 100 A C -1.636 175.954 177.584 0.009 0.000 1.075 100 A CA -0.697 51.339 52.037 -0.001 0.000 0.671 100 A CB 1.709 20.703 19.000 -0.010 0.000 1.277 100 A HN 0.335 nan 8.150 nan 0.000 0.417 101 V N 1.217 121.137 119.914 0.009 0.000 2.495 101 V HA 0.458 4.578 4.120 0.000 0.000 0.298 101 V C -0.265 175.841 176.094 0.020 0.000 1.031 101 V CA -0.542 61.770 62.300 0.019 0.000 0.871 101 V CB 1.438 33.270 31.823 0.016 0.000 0.988 101 V HN 0.921 nan 8.190 nan 0.000 0.432 102 L N 4.505 125.751 121.223 0.038 0.000 2.477 102 L HA 0.305 4.645 4.340 0.000 0.000 0.272 102 L C 0.004 176.892 176.870 0.030 0.000 1.157 102 L CA 0.797 55.663 54.840 0.042 0.000 0.889 102 L CB 0.251 42.365 42.059 0.093 0.000 1.158 102 L HN 0.724 nan 8.230 nan 0.000 0.473 103 D N 5.587 125.989 120.400 0.003 0.000 2.441 103 D HA 0.145 4.786 4.640 0.000 0.000 0.231 103 D C 0.658 176.940 176.300 -0.030 0.000 1.073 103 D CA -0.368 53.624 54.000 -0.013 0.000 0.850 103 D CB 0.803 41.587 40.800 -0.026 0.000 1.062 103 D HN 0.655 nan 8.370 nan 0.000 0.524 104 I N 1.214 121.762 120.570 -0.037 0.000 3.855 104 I HA 0.379 4.549 4.170 0.000 0.000 0.327 104 I C 1.111 177.187 176.117 -0.069 0.000 1.359 104 I CA -0.259 60.998 61.300 -0.072 0.000 1.142 104 I CB -0.129 37.798 38.000 -0.121 0.000 1.041 104 I HN 0.419 nan 8.210 nan 0.000 0.403 105 G N 2.836 111.603 108.800 -0.056 0.000 2.634 105 G HA2 -0.354 3.607 3.960 0.000 0.000 0.309 105 G HA3 -0.354 3.607 3.960 0.000 0.000 0.309 105 G C 0.419 175.289 174.900 -0.049 0.000 1.265 105 G CA 0.687 45.753 45.100 -0.056 0.000 0.998 105 G HN 0.416 nan 8.290 nan 0.000 0.551 106 L N 1.512 122.708 121.223 -0.045 0.000 2.612 106 L HA 0.199 4.540 4.340 0.000 0.000 0.230 106 L C 1.213 178.058 176.870 -0.042 0.000 1.140 106 L CA -0.099 54.720 54.840 -0.035 0.000 0.896 106 L CB -0.618 41.427 42.059 -0.024 0.000 1.065 106 L HN 0.342 nan 8.230 nan 0.000 0.447 107 N N -0.798 117.865 118.700 -0.061 0.000 2.424 107 N HA 0.121 4.861 4.740 0.000 0.000 0.257 107 N C -0.137 175.321 175.510 -0.087 0.000 1.250 107 N CA -0.046 52.955 53.050 -0.081 0.000 0.946 107 N CB 0.714 39.133 38.487 -0.114 0.000 1.175 107 N HN -0.053 nan 8.380 nan 0.000 0.477 108 S N 1.146 116.790 115.700 -0.092 0.000 2.525 108 S HA 0.247 4.718 4.470 0.000 0.000 0.278 108 S C -2.107 172.413 174.600 -0.133 0.000 1.234 108 S CA -0.997 57.156 58.200 -0.078 0.000 1.058 108 S CB 1.300 64.471 63.200 -0.049 0.000 0.983 108 S HN 0.425 nan 8.310 nan 0.000 0.495 109 P HA 0.106 nan 4.420 nan 0.000 0.269 109 P C -0.370 176.997 177.300 0.111 0.000 1.601 109 P CA 0.022 63.109 63.100 -0.022 0.000 0.831 109 P CB -0.699 31.100 31.700 0.165 0.000 1.688 110 T N 2.664 117.210 114.554 -0.014 0.000 2.902 110 T HA 0.116 4.466 4.350 0.000 0.000 0.301 110 T C -2.207 172.625 174.700 0.220 0.000 1.012 110 T CA -0.709 61.434 62.100 0.071 0.000 1.151 110 T CB -0.151 68.715 68.868 -0.003 0.000 0.946 110 T HN 0.031 nan 8.240 nan 0.000 0.542 111 P HA 0.192 nan 4.420 nan 0.000 0.265 111 P C 0.980 178.396 177.300 0.194 0.000 1.193 111 P CA 0.575 63.825 63.100 0.248 0.000 0.765 111 P CB 0.333 32.099 31.700 0.110 0.000 0.823 112 G N 1.623 110.570 108.800 0.246 0.000 2.168 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 112 G C 0.536 175.500 174.900 0.106 0.000 0.977 112 G CA 0.234 45.421 45.100 0.145 0.000 0.659 112 G HN 0.566 nan 8.290 nan 0.000 0.533 113 S N -0.582 115.188 115.700 0.117 0.000 2.596 113 S HA 0.308 4.778 4.470 0.000 0.000 0.260 113 S C 1.635 176.220 174.600 -0.025 0.000 1.336 113 S CA 0.386 58.566 58.200 -0.033 0.000 0.993 113 S CB 0.938 64.025 63.200 -0.188 0.000 0.923 113 S HN 0.440 nan 8.310 nan 0.000 0.567 114 K N 0.666 121.030 120.400 -0.059 0.000 2.148 114 K HA -0.090 4.230 4.320 0.000 0.000 0.204 114 K C 2.003 178.572 176.600 -0.052 0.000 1.050 114 K CA 1.224 57.493 56.287 -0.030 0.000 0.942 114 K CB -0.503 31.977 32.500 -0.033 0.000 0.724 114 K HN 0.570 nan 8.250 nan 0.000 0.446 115 V N -1.258 118.563 119.914 -0.155 0.000 2.407 115 V HA -0.209 3.911 4.120 0.000 0.000 0.248 115 V C 1.921 177.971 176.094 -0.073 0.000 1.055 115 V CA 1.480 63.673 62.300 -0.178 0.000 1.049 115 V CB -1.025 30.610 31.823 -0.313 0.000 0.662 115 V HN 0.156 nan 8.190 nan 0.000 0.455 116 F N 1.039 120.990 119.950 0.000 0.000 2.325 116 F HA 0.162 4.689 4.527 0.000 0.000 0.299 116 F C 2.690 178.501 175.800 0.019 0.000 1.090 116 F CA 0.670 58.676 58.000 0.009 0.000 1.392 116 F CB -0.276 38.736 39.000 0.020 0.000 1.053 116 F HN 0.239 nan 8.300 nan 0.000 0.521 117 A N 0.862 123.801 122.820 0.198 0.000 1.873 117 A HA -0.127 4.193 4.320 0.000 0.000 0.215 117 A C 2.095 179.727 177.584 0.081 0.000 1.186 117 A CA 1.212 53.359 52.037 0.184 0.000 0.616 117 A CB -0.933 18.165 19.000 0.163 0.000 0.823 117 A HN 0.354 nan 8.150 nan 0.000 0.442 118 I N -0.373 120.210 120.570 0.022 0.000 2.264 118 I HA -0.328 3.842 4.170 0.000 0.000 0.248 118 I C 2.816 178.889 176.117 -0.073 0.000 1.111 118 I CA 1.902 63.170 61.300 -0.053 0.000 1.382 118 I CB -0.341 37.626 38.000 -0.055 0.000 1.060 118 I HN 0.571 nan 8.210 nan 0.000 0.418 119 Q N 1.053 120.854 119.800 0.001 0.000 2.046 119 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 119 Q C 2.188 178.143 176.000 -0.076 0.000 0.975 119 Q CA 1.603 57.404 55.803 -0.004 0.000 0.836 119 Q CB -0.056 28.747 28.738 0.108 0.000 0.896 119 Q HN 0.460 nan 8.270 nan 0.000 0.428 120 E N -0.783 119.396 120.200 -0.035 0.000 2.118 120 E HA -0.176 4.174 4.350 0.000 0.000 0.195 120 E C 1.790 178.263 176.600 -0.211 0.000 0.992 120 E CA 1.085 57.449 56.400 -0.061 0.000 0.804 120 E CB -0.219 29.557 29.700 0.127 0.000 0.741 120 E HN 0.552 nan 8.360 nan 0.000 0.458 121 G N 0.757 109.278 108.800 -0.465 0.000 2.414 121 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 121 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 121 G C 1.660 176.304 174.900 -0.427 0.000 1.188 121 G CA 0.992 45.553 45.100 -0.899 0.000 0.783 121 G HN 0.399 nan 8.290 nan 0.000 0.537 122 A N 0.840 123.493 122.820 -0.278 0.000 1.908 122 A HA -0.023 4.297 4.320 0.000 0.000 0.218 122 A C 2.413 179.904 177.584 -0.155 0.000 1.181 122 A CA 1.440 53.369 52.037 -0.180 0.000 0.627 122 A CB -0.418 18.506 19.000 -0.127 0.000 0.818 122 A HN 0.398 nan 8.150 nan 0.000 0.445 123 I N -0.050 120.417 120.570 -0.171 0.000 2.208 123 I HA -0.271 3.899 4.170 0.000 0.000 0.245 123 I C 1.756 177.790 176.117 -0.138 0.000 1.097 123 I CA 1.628 62.825 61.300 -0.171 0.000 1.363 123 I CB -0.512 37.324 38.000 -0.274 0.000 1.051 123 I HN 0.276 nan 8.210 nan 0.000 0.413 124 D N 1.075 121.392 120.400 -0.138 0.000 2.218 124 D HA -0.105 4.535 4.640 0.000 0.000 0.204 124 D C 2.160 178.419 176.300 -0.068 0.000 0.976 124 D CA 1.308 55.259 54.000 -0.082 0.000 0.853 124 D CB -0.058 40.733 40.800 -0.017 0.000 0.939 124 D HN 0.354 nan 8.370 nan 0.000 0.481 125 A N 0.073 122.836 122.820 -0.094 0.000 2.216 125 A HA 0.226 4.546 4.320 0.000 0.000 0.214 125 A C 1.663 179.214 177.584 -0.056 0.000 1.160 125 A CA 1.392 53.384 52.037 -0.075 0.000 0.725 125 A CB -0.279 18.665 19.000 -0.093 0.000 0.784 125 A HN 0.292 nan 8.150 nan 0.000 0.472 126 G N -2.289 106.476 108.800 -0.057 0.000 2.173 126 G HA2 -0.054 3.906 3.960 0.000 0.000 0.174 126 G HA3 -0.054 3.906 3.960 0.000 0.000 0.174 126 G C -0.414 174.462 174.900 -0.040 0.000 1.025 126 G CA 0.029 45.103 45.100 -0.043 0.000 0.706 126 G HN 0.549 nan 8.290 nan 0.000 0.499 127 L N 1.689 122.881 121.223 -0.052 0.000 2.305 127 L HA 0.533 4.873 4.340 0.000 0.000 0.284 127 L C -0.376 176.472 176.870 -0.036 0.000 1.013 127 L CA -1.049 53.766 54.840 -0.043 0.000 0.819 127 L CB 1.329 43.357 42.059 -0.052 0.000 1.227 127 L HN 0.138 nan 8.230 nan 0.000 0.417 128 D N 6.566 126.958 120.400 -0.014 0.000 2.339 128 D HA 0.317 4.957 4.640 0.000 0.000 0.256 128 D C -0.360 175.954 176.300 0.023 0.000 1.214 128 D CA 0.591 54.596 54.000 0.010 0.000 0.877 128 D CB 0.932 41.741 40.800 0.015 0.000 1.111 128 D HN 0.329 nan 8.370 nan 0.000 0.478 129 I N 3.379 123.982 120.570 0.055 0.000 2.512 129 I HA 0.178 4.348 4.170 0.000 0.000 0.287 129 I C -2.466 173.763 176.117 0.187 0.000 1.069 129 I CA -2.269 59.076 61.300 0.075 0.000 1.056 129 I CB 2.545 40.563 38.000 0.029 0.000 1.229 129 I HN -0.097 nan 8.210 nan 0.000 0.429 130 P HA 0.014 nan 4.420 nan 0.000 0.258 130 P C -0.998 176.364 177.300 0.104 0.000 1.187 130 P CA 0.714 63.852 63.100 0.064 0.000 0.767 130 P CB 0.053 31.764 31.700 0.020 0.000 0.770 131 H N 1.691 120.735 119.070 -0.044 0.000 2.959 131 H HA 0.537 5.093 4.556 0.000 0.000 0.296 131 H C -1.270 173.998 175.328 -0.099 0.000 1.421 131 H CA -0.917 55.087 56.048 -0.074 0.000 1.206 131 H CB 1.463 31.182 29.762 -0.071 0.000 1.891 131 H HN 0.174 nan 8.280 nan 0.000 0.573 132 N N 0.638 119.290 118.700 -0.080 0.000 2.581 132 N HA 0.059 4.799 4.740 0.000 0.000 0.279 132 N C -0.316 175.147 175.510 -0.077 0.000 1.124 132 N CA -0.249 52.714 53.050 -0.146 0.000 0.833 132 N CB 1.354 39.738 38.487 -0.170 0.000 1.338 132 N HN 0.513 nan 8.380 nan 0.000 0.533 133 D N 1.233 121.638 120.400 0.009 0.000 2.157 133 D HA -0.240 4.400 4.640 0.000 0.000 0.191 133 D C 0.504 176.782 176.300 -0.037 0.000 1.004 133 D CA 1.786 55.799 54.000 0.022 0.000 0.854 133 D CB 0.093 40.908 40.800 0.026 0.000 0.936 133 D HN 0.769 nan 8.370 nan 0.000 0.446 134 D N -0.391 119.975 120.400 -0.056 0.000 2.400 134 D HA -0.005 4.635 4.640 0.000 0.000 0.243 134 D C 0.989 177.243 176.300 -0.077 0.000 1.184 134 D CA -0.063 53.907 54.000 -0.051 0.000 0.853 134 D CB 0.402 41.180 40.800 -0.037 0.000 0.944 134 D HN 0.042 nan 8.370 nan 0.000 0.501 135 V N -0.294 119.531 119.914 -0.149 0.000 3.556 135 V HA 0.272 4.392 4.120 0.000 0.000 0.287 135 V C 0.202 176.172 176.094 -0.207 0.000 1.422 135 V CA -0.176 61.985 62.300 -0.231 0.000 1.038 135 V CB 0.021 31.554 31.823 -0.482 0.000 0.850 135 V HN 0.232 nan 8.190 nan 0.000 0.437 136 L N 1.224 122.375 121.223 -0.121 0.000 2.421 136 L HA 0.695 5.035 4.340 0.000 0.000 0.263 136 L C 0.708 177.619 176.870 0.068 0.000 1.122 136 L CA -0.027 54.821 54.840 0.014 0.000 0.804 136 L CB 0.961 43.034 42.059 0.024 0.000 1.150 136 L HN 0.184 nan 8.230 nan 0.000 0.457 137 A N 1.089 123.977 122.820 0.114 0.000 2.351 137 A HA 0.203 4.524 4.320 0.000 0.000 0.257 137 A C -0.268 177.382 177.584 0.111 0.000 1.087 137 A CA -0.596 51.491 52.037 0.083 0.000 0.798 137 A CB 0.130 19.163 19.000 0.054 0.000 1.033 137 A HN 0.812 nan 8.150 nan 0.000 0.488 138 D N 0.996 121.450 120.400 0.090 0.000 2.389 138 D HA -0.116 4.525 4.640 0.000 0.000 0.247 138 D C 1.118 177.557 176.300 0.231 0.000 1.128 138 D CA -0.480 53.602 54.000 0.137 0.000 0.884 138 D CB 0.426 41.283 40.800 0.094 0.000 1.194 138 D HN 0.818 nan 8.370 nan 0.000 0.441 139 W N 2.038 123.339 121.300 0.002 0.000 2.235 139 W HA -0.386 4.274 4.660 0.000 0.000 0.330 139 W C 1.745 178.245 176.519 -0.031 0.000 1.329 139 W CA 1.137 58.480 57.345 -0.003 0.000 1.337 139 W CB 0.117 29.588 29.460 0.018 0.000 1.115 139 W HN 0.471 nan 8.180 nan 0.000 0.491 140 Q N -0.241 119.585 119.800 0.044 0.000 2.050 140 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 140 Q C 2.123 178.045 176.000 -0.129 0.000 0.980 140 Q CA 1.865 57.596 55.803 -0.120 0.000 0.840 140 Q CB -1.001 27.724 28.738 -0.023 0.000 0.898 140 Q HN 0.465 nan 8.270 nan 0.000 0.424 141 R N 0.147 120.619 120.500 -0.046 0.000 2.152 141 R HA -0.100 4.240 4.340 0.000 0.000 0.232 141 R C 1.843 178.079 176.300 -0.106 0.000 1.117 141 R CA 1.517 57.589 56.100 -0.047 0.000 0.981 141 R CB 0.073 30.272 30.300 -0.168 0.000 0.870 141 R HN 0.228 nan 8.270 nan 0.000 0.451 142 T N 0.149 114.596 114.554 -0.179 0.000 2.812 142 T HA -0.057 4.293 4.350 0.000 0.000 0.264 142 T C 1.715 175.884 174.700 -0.885 0.000 1.042 142 T CA 1.101 63.017 62.100 -0.307 0.000 1.140 142 T CB -0.124 68.694 68.868 -0.085 0.000 0.870 142 T HN 0.345 nan 8.240 nan 0.000 0.445 143 R N 0.502 120.369 120.500 -1.056 0.000 2.091 143 R HA 0.013 4.353 4.340 0.000 0.000 0.238 143 R C 1.775 177.640 176.300 -0.725 0.000 1.136 143 R CA 1.288 56.597 56.100 -1.317 0.000 0.959 143 R CB -0.189 29.735 30.300 -0.626 0.000 0.856 143 R HN 0.541 nan 8.270 nan 0.000 0.437 144 G N -1.895 106.711 108.800 -0.324 0.000 2.147 144 G HA2 -0.140 3.820 3.960 0.000 0.000 0.128 144 G HA3 -0.140 3.820 3.960 0.000 0.000 0.128 144 G C 0.635 175.456 174.900 -0.132 0.000 1.026 144 G CA 0.079 45.095 45.100 -0.140 0.000 0.693 144 G HN 0.389 nan 8.290 nan 0.000 0.499 145 A N 0.842 123.635 122.820 -0.044 0.000 1.933 145 A HA -0.015 4.305 4.320 0.000 0.000 0.218 145 A C 2.108 179.689 177.584 -0.004 0.000 1.175 145 A CA 2.319 54.340 52.037 -0.028 0.000 0.628 145 A CB -0.781 18.208 19.000 -0.017 0.000 0.814 145 A HN 1.200 nan 8.150 nan 0.000 0.444 146 H N -0.725 118.312 119.070 -0.054 0.000 2.422 146 H HA -0.061 4.495 4.556 0.000 0.000 0.298 146 H C 1.970 177.290 175.328 -0.013 0.000 1.098 146 H CA 1.472 57.495 56.048 -0.040 0.000 1.315 146 H CB -0.865 28.860 29.762 -0.060 0.000 1.382 146 H HN 0.512 nan 8.280 nan 0.000 0.523 147 I N 0.918 121.129 120.570 -0.598 0.000 2.333 147 I HA -0.101 4.069 4.170 0.000 0.000 0.246 147 I C 2.642 178.688 176.117 -0.118 0.000 1.106 147 I CA 1.066 62.170 61.300 -0.327 0.000 1.411 147 I CB -0.409 37.370 38.000 -0.368 0.000 1.082 147 I HN 0.284 nan 8.210 nan 0.000 0.420 148 A N 0.704 123.446 122.820 -0.130 0.000 1.865 148 A HA -0.265 4.055 4.320 0.000 0.000 0.217 148 A C 2.047 179.604 177.584 -0.046 0.000 1.191 148 A CA 1.967 53.950 52.037 -0.091 0.000 0.623 148 A CB -0.841 18.116 19.000 -0.071 0.000 0.826 148 A HN 0.585 nan 8.150 nan 0.000 0.444 149 E N -1.986 118.207 120.200 -0.010 0.000 2.463 149 E HA -0.161 4.189 4.350 0.000 0.000 0.201 149 E C 1.414 178.067 176.600 0.088 0.000 1.045 149 E CA 0.760 57.175 56.400 0.024 0.000 0.872 149 E CB -0.153 29.567 29.700 0.033 0.000 0.797 149 E HN 0.796 nan 8.360 nan 0.000 0.538 150 Y N 1.081 121.329 120.300 -0.086 0.000 2.389 150 Y HA -0.030 4.521 4.550 0.000 0.000 0.292 150 Y C 1.788 177.633 175.900 -0.092 0.000 1.117 150 Y CA 0.668 58.722 58.100 -0.077 0.000 1.195 150 Y CB 0.297 38.706 38.460 -0.085 0.000 1.076 150 Y HN -0.081 nan 8.280 nan 0.000 0.548 151 D N -0.012 120.308 120.400 -0.134 0.000 2.347 151 D HA -0.121 4.519 4.640 0.000 0.000 0.215 151 D C 1.239 177.441 176.300 -0.164 0.000 0.976 151 D CA 0.542 54.403 54.000 -0.233 0.000 0.884 151 D CB 0.297 40.955 40.800 -0.238 0.000 0.915 151 D HN 0.348 nan 8.370 nan 0.000 0.526 152 E N 0.347 120.486 120.200 -0.101 0.000 2.152 152 E HA -0.055 4.295 4.350 0.000 0.000 0.192 152 E C 1.059 177.614 176.600 -0.076 0.000 0.983 152 E CA 0.708 57.066 56.400 -0.071 0.000 0.818 152 E CB 0.006 29.685 29.700 -0.034 0.000 0.758 152 E HN 0.364 nan 8.360 nan 0.000 0.467 153 Q N 0.332 120.077 119.800 -0.092 0.000 2.294 153 Q HA 0.063 4.403 4.340 0.000 0.000 0.256 153 Q C 0.655 176.560 176.000 -0.158 0.000 0.907 153 Q CA -0.451 55.295 55.803 -0.094 0.000 0.954 153 Q CB 0.125 28.827 28.738 -0.060 0.000 1.102 153 Q HN 0.173 nan 8.270 nan 0.000 0.429 154 L N 1.278 122.412 121.223 -0.148 0.000 1.953 154 L HA -0.292 4.048 4.340 0.000 0.000 0.246 154 L C 1.538 178.336 176.870 -0.120 0.000 1.050 154 L CA 2.736 57.486 54.840 -0.152 0.000 1.041 154 L CB -0.225 41.764 42.059 -0.118 0.000 0.983 154 L HN 0.631 nan 8.230 nan 0.000 0.478 155 E N -2.414 117.733 120.200 -0.088 0.000 4.643 155 E HA -0.232 4.118 4.350 0.000 0.000 0.246 155 E C -0.378 176.183 176.600 -0.064 0.000 0.791 155 E CA 1.198 57.558 56.400 -0.066 0.000 2.108 155 E CB -1.021 28.642 29.700 -0.061 0.000 1.751 155 E HN 0.714 nan 8.360 nan 0.000 0.510 156 E N 0.678 120.829 120.200 -0.082 0.000 2.291 156 E HA 0.376 4.726 4.350 0.000 0.000 0.276 156 E C -2.785 173.761 176.600 -0.090 0.000 0.896 156 E CA -2.042 54.316 56.400 -0.070 0.000 0.774 156 E CB 2.169 31.833 29.700 -0.060 0.000 1.227 156 E HN -0.037 nan 8.360 nan 0.000 0.413 157 P HA -0.090 nan 4.420 nan 0.000 0.262 157 P C 0.386 177.642 177.300 -0.072 0.000 1.182 157 P CA -0.058 63.001 63.100 -0.069 0.000 0.761 157 P CB 0.519 32.207 31.700 -0.020 0.000 0.795 158 L N 4.411 125.546 121.223 -0.147 0.000 2.141 158 L HA -0.013 4.327 4.340 0.000 0.000 0.209 158 L C 0.220 177.129 176.870 0.066 0.000 1.094 158 L CA 1.702 56.452 54.840 -0.150 0.000 0.763 158 L CB -0.690 41.171 42.059 -0.329 0.000 0.908 158 L HN 0.236 nan 8.230 nan 0.000 0.437 159 Y N -0.739 119.565 120.300 0.006 0.000 2.330 159 Y HA 0.304 4.854 4.550 0.000 0.000 0.336 159 Y C 1.557 177.470 175.900 0.021 0.000 1.036 159 Y CA -0.735 57.385 58.100 0.034 0.000 1.125 159 Y CB 1.318 39.825 38.460 0.080 0.000 1.194 159 Y HN -0.042 nan 8.280 nan 0.000 0.469 160 S N 2.660 118.466 115.700 0.176 0.000 2.329 160 S HA 0.032 4.502 4.470 0.000 0.000 0.215 160 S C 1.321 175.966 174.600 0.075 0.000 1.031 160 S CA 0.831 59.084 58.200 0.090 0.000 0.985 160 S CB -0.670 62.562 63.200 0.054 0.000 0.917 160 S HN 0.954 nan 8.310 nan 0.000 0.441 161 G N 0.913 109.742 108.800 0.049 0.000 2.661 161 G HA2 0.101 4.061 3.960 0.000 0.000 0.272 161 G HA3 0.101 4.061 3.960 0.000 0.000 0.272 161 G C -0.554 174.393 174.900 0.080 0.000 1.296 161 G CA -0.211 44.911 45.100 0.037 0.000 0.998 161 G HN 0.513 nan 8.290 nan 0.000 0.553 162 D N -0.519 119.926 120.400 0.077 0.000 2.412 162 D HA 0.396 5.036 4.640 0.000 0.000 0.224 162 D C -1.524 174.890 176.300 0.190 0.000 1.093 162 D CA -0.314 53.747 54.000 0.101 0.000 0.850 162 D CB 0.536 41.371 40.800 0.059 0.000 1.046 162 D HN 0.068 nan 8.370 nan 0.000 0.507 163 F N 4.494 124.465 119.950 0.034 0.000 3.483 163 F HA 0.120 4.647 4.527 0.000 0.000 0.393 163 F C -1.468 174.400 175.800 0.114 0.000 1.240 163 F CA -0.841 57.183 58.000 0.041 0.000 1.320 163 F CB 0.201 39.195 39.000 -0.010 0.000 1.965 163 F HN 0.338 nan 8.300 nan 0.000 0.715 164 D N 2.852 123.026 120.400 -0.377 0.000 10.402 164 D HA -0.138 4.502 4.640 0.000 0.000 0.326 164 D C 0.407 176.613 176.300 -0.158 0.000 2.852 164 D CA 0.937 54.735 54.000 -0.337 0.000 2.480 164 D CB -0.611 39.853 40.800 -0.560 0.000 1.077 164 D HN 0.690 nan 8.370 nan 0.000 0.857 165 A N 2.241 124.979 122.820 -0.136 0.000 1.850 165 A HA 0.431 4.751 4.320 0.000 0.000 0.212 165 A C 2.232 179.726 177.584 -0.150 0.000 1.208 165 A CA 1.902 53.873 52.037 -0.109 0.000 0.609 165 A CB -0.692 18.255 19.000 -0.088 0.000 0.860 165 A HN 1.449 nan 8.150 nan 0.000 0.448 166 A N -0.421 122.310 122.820 -0.147 0.000 2.278 166 A HA 0.369 4.690 4.320 0.000 0.000 0.212 166 A C -0.197 177.291 177.584 -0.161 0.000 1.213 166 A CA 0.371 52.321 52.037 -0.145 0.000 0.840 166 A CB -0.474 18.461 19.000 -0.109 0.000 0.866 166 A HN 0.533 nan 8.150 nan 0.000 0.489 167 D N -1.910 118.372 120.400 -0.198 0.000 10.944 167 D HA -0.159 4.481 4.640 0.000 0.000 0.358 167 D C -0.673 175.552 176.300 -0.126 0.000 3.120 167 D CA 1.084 54.980 54.000 -0.173 0.000 2.629 167 D CB -0.400 40.308 40.800 -0.153 0.000 1.169 167 D HN 0.284 nan 8.370 nan 0.000 0.937 168 L N 1.162 122.349 121.223 -0.060 0.000 2.462 168 L HA 0.237 4.577 4.340 0.000 0.000 0.255 168 L C -1.816 175.147 176.870 0.155 0.000 1.076 168 L CA -1.539 53.306 54.840 0.010 0.000 0.920 168 L CB 1.836 43.859 42.059 -0.059 0.000 1.214 168 L HN 0.086 nan 8.230 nan 0.000 0.472 169 P HA -0.090 nan 4.420 nan 0.000 0.231 169 P C 0.812 178.252 177.300 0.234 0.000 1.158 169 P CA 0.799 63.993 63.100 0.156 0.000 0.763 169 P CB 0.406 32.122 31.700 0.026 0.000 0.805 170 E N -1.970 118.337 120.200 0.179 0.000 2.152 170 E HA -0.178 4.172 4.350 0.000 0.000 0.192 170 E C 1.818 178.576 176.600 0.264 0.000 0.983 170 E CA 0.833 57.333 56.400 0.165 0.000 0.818 170 E CB -0.915 28.837 29.700 0.087 0.000 0.758 170 E HN 0.485 nan 8.360 nan 0.000 0.467 171 H N -1.177 118.007 119.070 0.190 0.000 2.426 171 H HA -0.194 4.362 4.556 0.000 0.000 0.298 171 H C 1.778 177.350 175.328 0.406 0.000 1.107 171 H CA 1.057 57.245 56.048 0.233 0.000 1.298 171 H CB -0.020 29.856 29.762 0.190 0.000 1.377 171 H HN 0.227 nan 8.280 nan 0.000 0.519 172 F N 1.774 121.975 119.950 0.419 0.000 2.075 172 F HA -0.218 4.310 4.527 0.000 0.000 0.297 172 F C 2.018 177.926 175.800 0.181 0.000 1.113 172 F CA 1.824 60.024 58.000 0.333 0.000 1.218 172 F CB -0.454 38.628 39.000 0.136 0.000 0.984 172 F HN 0.195 nan 8.300 nan 0.000 0.472 173 D N 0.395 120.820 120.400 0.041 0.000 2.104 173 D HA -0.205 4.435 4.640 0.000 0.000 0.194 173 D C 2.039 178.326 176.300 -0.022 0.000 0.994 173 D CA 1.877 55.828 54.000 -0.083 0.000 0.830 173 D CB -0.496 40.330 40.800 0.043 0.000 0.959 173 D HN 0.530 nan 8.370 nan 0.000 0.452 174 E N 0.343 120.603 120.200 0.100 0.000 2.085 174 E HA -0.169 4.181 4.350 0.000 0.000 0.194 174 E C 2.137 178.817 176.600 0.135 0.000 0.994 174 E CA 0.408 56.883 56.400 0.125 0.000 0.801 174 E CB -0.058 29.744 29.700 0.170 0.000 0.743 174 E HN 0.096 nan 8.360 nan 0.000 0.453 175 L N 1.442 122.779 121.223 0.189 0.000 2.027 175 L HA -0.122 4.218 4.340 0.000 0.000 0.206 175 L C 2.426 179.292 176.870 -0.007 0.000 1.074 175 L CA 1.706 56.643 54.840 0.162 0.000 0.745 175 L CB -0.482 41.741 42.059 0.273 0.000 0.898 175 L HN -0.056 nan 8.230 nan 0.000 0.433 176 R N -0.375 120.026 120.500 -0.166 0.000 2.080 176 R HA -0.259 4.081 4.340 0.000 0.000 0.236 176 R C 2.224 178.495 176.300 -0.049 0.000 1.137 176 R CA 1.835 57.835 56.100 -0.166 0.000 0.943 176 R CB -0.439 29.659 30.300 -0.337 0.000 0.846 176 R HN 0.414 nan 8.270 nan 0.000 0.431 177 E N 0.111 120.293 120.200 -0.031 0.000 2.147 177 E HA -0.188 4.162 4.350 0.000 0.000 0.199 177 E C 1.621 178.240 176.600 0.031 0.000 1.005 177 E CA 2.548 58.957 56.400 0.015 0.000 0.810 177 E CB -0.411 29.307 29.700 0.029 0.000 0.736 177 E HN 0.448 nan 8.360 nan 0.000 0.460 178 T N 0.789 115.371 114.554 0.047 0.000 2.674 178 T HA -0.107 4.244 4.350 0.000 0.000 0.265 178 T C 1.876 176.604 174.700 0.047 0.000 1.039 178 T CA 1.588 63.732 62.100 0.073 0.000 1.150 178 T CB -0.324 68.621 68.868 0.128 0.000 0.864 178 T HN 0.146 nan 8.240 nan 0.000 0.427 179 L N 0.351 121.572 121.223 -0.002 0.000 2.017 179 L HA -0.069 4.271 4.340 0.000 0.000 0.208 179 L C 2.338 179.196 176.870 -0.020 0.000 1.073 179 L CA 0.856 55.664 54.840 -0.054 0.000 0.745 179 L CB -0.749 41.243 42.059 -0.112 0.000 0.894 179 L HN 0.194 nan 8.230 nan 0.000 0.432 180 L N -0.336 120.886 121.223 -0.002 0.000 2.353 180 L HA -0.106 4.234 4.340 0.000 0.000 0.220 180 L C 1.195 178.074 176.870 0.015 0.000 1.133 180 L CA 1.108 55.953 54.840 0.008 0.000 0.798 180 L CB -0.970 41.102 42.059 0.021 0.000 0.922 180 L HN 0.252 nan 8.230 nan 0.000 0.445 181 D N -0.288 120.126 120.400 0.023 0.000 2.425 181 D HA -0.023 4.617 4.640 0.000 0.000 0.247 181 D C 1.357 177.675 176.300 0.029 0.000 1.147 181 D CA 0.678 54.696 54.000 0.030 0.000 0.879 181 D CB 1.616 42.442 40.800 0.043 0.000 1.179 181 D HN 0.176 nan 8.370 nan 0.000 0.456 182 G N 4.263 113.078 108.800 0.025 0.000 2.475 182 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 182 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 182 G C 1.044 175.962 174.900 0.030 0.000 1.125 182 G CA 0.574 45.688 45.100 0.023 0.000 0.755 182 G HN 0.571 nan 8.290 nan 0.000 0.565 183 D N 0.100 120.522 120.400 0.037 0.000 2.036 183 D HA -0.074 4.566 4.640 0.000 0.000 0.236 183 D C 1.465 177.801 176.300 0.061 0.000 0.976 183 D CA 0.387 54.414 54.000 0.044 0.000 0.918 183 D CB -0.488 40.339 40.800 0.045 0.000 1.094 183 D HN 0.231 nan 8.370 nan 0.000 0.459 184 I N 1.597 122.219 120.570 0.086 0.000 2.805 184 I HA -0.306 3.864 4.170 0.000 0.000 0.126 184 I C -0.702 175.504 176.117 0.148 0.000 0.890 184 I CA 0.435 61.822 61.300 0.145 0.000 2.783 184 I CB 0.219 38.313 38.000 0.156 0.000 0.622 184 I HN 0.165 nan 8.210 nan 0.000 0.351 185 E N 8.369 128.662 120.200 0.156 0.000 1.858 185 E HA 0.242 4.592 4.350 0.000 0.000 0.267 185 E C 0.184 176.906 176.600 0.203 0.000 1.215 185 E CA -0.374 56.097 56.400 0.118 0.000 0.952 185 E CB 0.456 30.184 29.700 0.046 0.000 1.058 185 E HN 0.446 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.319 121.223 0.161 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.935 54.840 0.159 0.000 0.813 186 L CB 0.000 42.099 42.059 0.066 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502