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 1qvg_1_M 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 0.000 177.337 177.584 -0.411 0.000 1.274 1 A CA 0.000 51.736 52.037 -0.502 0.000 0.836 1 A CB 0.000 18.506 19.000 -0.822 0.000 0.831 2 T N 0.430 114.636 114.554 -0.579 0.000 2.639 2 T HA 0.376 4.726 4.350 0.000 0.000 0.261 2 T C 1.117 175.781 174.700 -0.061 0.000 1.053 2 T CA 1.780 63.752 62.100 -0.213 0.000 1.158 2 T CB -0.433 68.391 68.868 -0.072 0.000 0.863 2 T HN 1.223 nan 8.240 nan 0.000 0.413 3 G N -0.136 108.686 108.800 0.037 0.000 3.022 3 G HA2 0.505 4.465 3.960 0.000 0.000 0.284 3 G HA3 0.505 4.465 3.960 0.000 0.000 0.284 3 G C -2.295 172.656 174.900 0.086 0.000 1.375 3 G CA -0.889 44.245 45.100 0.056 0.000 0.902 3 G HN -0.044 nan 8.290 nan 0.000 0.538 4 P HA 0.081 nan 4.420 nan 0.000 0.223 4 P C 1.560 178.897 177.300 0.062 0.000 1.151 4 P CA 0.563 63.694 63.100 0.052 0.000 0.787 4 P CB 0.365 32.083 31.700 0.031 0.000 0.788 5 R N -1.826 118.717 120.500 0.072 0.000 2.254 5 R HA 0.041 4.381 4.340 0.000 0.000 0.195 5 R C 0.507 176.841 176.300 0.058 0.000 0.957 5 R CA -0.250 55.880 56.100 0.051 0.000 1.024 5 R CB -0.322 30.000 30.300 0.037 0.000 0.952 5 R HN 0.092 nan 8.270 nan 0.000 0.484 6 Y N 1.943 122.240 120.300 -0.004 0.000 2.805 6 Y HA -0.110 4.440 4.550 0.000 0.000 0.337 6 Y C -0.255 175.642 175.900 -0.006 0.000 1.252 6 Y CA 0.515 58.612 58.100 -0.004 0.000 1.515 6 Y CB 0.479 38.938 38.460 -0.003 0.000 1.305 6 Y HN -0.200 nan 8.280 nan 0.000 0.600 7 K N 4.934 124.975 120.400 -0.598 0.000 2.367 7 K HA 0.467 4.787 4.320 0.000 0.000 0.263 7 K C -1.958 174.475 176.600 -0.278 0.000 1.000 7 K CA -0.521 55.573 56.287 -0.322 0.000 0.891 7 K CB 0.673 33.013 32.500 -0.267 0.000 1.117 7 K HN 0.433 nan 8.250 nan 0.000 0.443 8 V N 7.133 127.044 119.914 -0.005 0.000 2.465 8 V HA 0.386 4.506 4.120 0.000 0.000 0.279 8 V C -1.900 174.200 176.094 0.010 0.000 1.045 8 V CA -1.793 60.560 62.300 0.088 0.000 0.938 8 V CB 1.096 33.006 31.823 0.144 0.000 0.986 8 V HN 0.814 nan 8.190 nan 0.000 0.467 9 P HA 0.190 nan 4.420 nan 0.000 0.270 9 P C 0.035 177.324 177.300 -0.019 0.000 1.223 9 P CA -0.289 62.803 63.100 -0.013 0.000 0.785 9 P CB 0.390 32.099 31.700 0.014 0.000 0.923 10 M N 1.503 121.063 119.600 -0.067 0.000 2.252 10 M HA 0.009 4.489 4.480 0.000 0.000 0.333 10 M C 2.009 178.318 176.300 0.014 0.000 1.111 10 M CA 0.452 55.706 55.300 -0.076 0.000 1.140 10 M CB 0.246 32.701 32.600 -0.242 0.000 1.538 10 M HN 0.403 nan 8.290 nan 0.000 0.448 11 R N 1.596 122.116 120.500 0.033 0.000 2.112 11 R HA -0.187 4.153 4.340 0.000 0.000 0.242 11 R C 1.659 178.015 176.300 0.094 0.000 1.137 11 R CA 2.047 58.182 56.100 0.058 0.000 0.944 11 R CB -0.065 30.266 30.300 0.052 0.000 0.857 11 R HN 0.597 nan 8.270 nan 0.000 0.435 12 R N -0.250 120.345 120.500 0.159 0.000 2.357 12 R HA -0.114 4.226 4.340 0.000 0.000 0.202 12 R C 1.976 178.395 176.300 0.198 0.000 1.047 12 R CA 0.775 56.982 56.100 0.178 0.000 1.034 12 R CB -0.052 30.365 30.300 0.195 0.000 0.875 12 R HN 0.117 nan 8.270 nan 0.000 0.473 13 R N 0.685 121.303 120.500 0.197 0.000 2.195 13 R HA 0.088 4.428 4.340 0.000 0.000 0.197 13 R C 1.815 178.170 176.300 0.092 0.000 0.990 13 R CA 0.681 56.877 56.100 0.159 0.000 1.048 13 R CB 0.142 30.524 30.300 0.136 0.000 0.997 13 R HN -0.021 nan 8.270 nan 0.000 0.502 14 R N 0.768 121.313 120.500 0.075 0.000 2.070 14 R HA -0.086 4.254 4.340 0.000 0.000 0.232 14 R C 1.652 177.983 176.300 0.052 0.000 1.138 14 R CA 2.010 58.145 56.100 0.058 0.000 0.936 14 R CB -0.357 29.974 30.300 0.052 0.000 0.839 14 R HN 0.362 nan 8.270 nan 0.000 0.429 15 E N 0.709 120.941 120.200 0.053 0.000 2.510 15 E HA -0.017 4.334 4.350 0.000 0.000 0.202 15 E C 0.321 176.943 176.600 0.037 0.000 1.072 15 E CA 0.382 56.806 56.400 0.040 0.000 0.883 15 E CB -0.029 29.694 29.700 0.038 0.000 0.818 15 E HN 0.393 nan 8.360 nan 0.000 0.548 16 A N 1.391 124.239 122.820 0.047 0.000 2.511 16 A HA -0.310 4.010 4.320 0.000 0.000 0.297 16 A C 1.099 178.697 177.584 0.023 0.000 1.476 16 A CA 1.295 53.356 52.037 0.040 0.000 0.757 16 A CB -1.464 17.555 19.000 0.031 0.000 1.072 16 A HN 0.423 nan 8.150 nan 0.000 0.413 17 R N -1.199 119.313 120.500 0.020 0.000 2.276 17 R HA 0.115 4.455 4.340 0.000 0.000 0.195 17 R C 0.086 176.357 176.300 -0.048 0.000 0.908 17 R CA 1.012 57.107 56.100 -0.009 0.000 1.083 17 R CB 0.382 30.678 30.300 -0.006 0.000 1.182 17 R HN 0.489 nan 8.270 nan 0.000 0.608 18 T N 1.221 115.732 114.554 -0.071 0.000 2.797 18 T HA 0.119 4.469 4.350 0.000 0.000 0.279 18 T C -1.029 173.578 174.700 -0.155 0.000 0.991 18 T CA -0.599 61.374 62.100 -0.212 0.000 0.979 18 T CB 2.136 70.697 68.868 -0.512 0.000 0.943 18 T HN -0.012 nan 8.240 nan 0.000 0.444 19 D N 2.272 122.591 120.400 -0.135 0.000 2.467 19 D HA 0.121 4.761 4.640 0.000 0.000 0.220 19 D C 0.158 176.437 176.300 -0.035 0.000 1.103 19 D CA -0.404 53.592 54.000 -0.008 0.000 0.886 19 D CB 0.446 41.255 40.800 0.014 0.000 1.025 19 D HN 0.518 nan 8.370 nan 0.000 0.514 20 Y N 1.985 122.288 120.300 0.004 0.000 2.333 20 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 20 Y C 2.405 178.263 175.900 -0.069 0.000 1.144 20 Y CA 0.960 59.032 58.100 -0.047 0.000 1.228 20 Y CB -0.021 38.384 38.460 -0.092 0.000 0.985 20 Y HN 0.611 nan 8.280 nan 0.000 0.542 21 H N -0.360 118.794 119.070 0.140 0.000 2.357 21 H HA -0.182 4.374 4.556 0.000 0.000 0.301 21 H C 2.115 177.472 175.328 0.047 0.000 1.082 21 H CA 1.830 57.925 56.048 0.079 0.000 1.342 21 H CB -0.081 29.715 29.762 0.056 0.000 1.389 21 H HN 0.456 nan 8.280 nan 0.000 0.511 22 Q N 0.895 120.781 119.800 0.144 0.000 2.123 22 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 22 Q C 2.422 178.440 176.000 0.031 0.000 0.966 22 Q CA 0.840 56.686 55.803 0.071 0.000 0.845 22 Q CB 0.163 28.925 28.738 0.039 0.000 0.907 22 Q HN 0.229 nan 8.270 nan 0.000 0.439 23 R N -0.063 120.437 120.500 -0.001 0.000 2.120 23 R HA -0.160 4.180 4.340 0.000 0.000 0.234 23 R C 2.113 178.416 176.300 0.004 0.000 1.123 23 R CA 1.112 57.191 56.100 -0.035 0.000 0.975 23 R CB -0.198 30.030 30.300 -0.121 0.000 0.866 23 R HN 0.318 nan 8.270 nan 0.000 0.446 24 L N 0.585 121.827 121.223 0.031 0.000 2.109 24 L HA 0.022 4.363 4.340 0.000 0.000 0.207 24 L C 2.026 178.916 176.870 0.033 0.000 1.086 24 L CA 1.650 56.510 54.840 0.033 0.000 0.760 24 L CB -0.372 41.704 42.059 0.030 0.000 0.910 24 L HN 0.037 nan 8.230 nan 0.000 0.437 25 R N -1.277 119.249 120.500 0.043 0.000 2.066 25 R HA -0.109 4.232 4.340 0.000 0.000 0.232 25 R C 2.072 178.386 176.300 0.024 0.000 1.131 25 R CA 1.232 57.355 56.100 0.038 0.000 0.955 25 R CB -0.487 29.840 30.300 0.046 0.000 0.851 25 R HN 0.217 nan 8.270 nan 0.000 0.432 26 L N 0.687 121.921 121.223 0.018 0.000 1.971 26 L HA -0.193 4.147 4.340 0.000 0.000 0.215 26 L C 2.133 179.008 176.870 0.008 0.000 1.072 26 L CA 1.755 56.600 54.840 0.010 0.000 0.758 26 L CB -1.133 40.925 42.059 -0.002 0.000 0.889 26 L HN 0.267 nan 8.230 nan 0.000 0.433 27 L N -0.751 120.476 121.223 0.006 0.000 2.263 27 L HA -0.240 4.100 4.340 0.000 0.000 0.216 27 L C 2.558 179.434 176.870 0.009 0.000 1.111 27 L CA 0.790 55.634 54.840 0.006 0.000 0.773 27 L CB -0.585 41.479 42.059 0.008 0.000 0.906 27 L HN 0.325 nan 8.230 nan 0.000 0.439 28 K N 0.266 120.673 120.400 0.012 0.000 2.074 28 K HA -0.200 4.120 4.320 0.000 0.000 0.209 28 K C 2.301 178.907 176.600 0.009 0.000 1.048 28 K CA 1.868 58.162 56.287 0.012 0.000 0.926 28 K CB -0.563 31.946 32.500 0.016 0.000 0.713 28 K HN 0.481 nan 8.250 nan 0.000 0.444 29 S N -0.169 115.536 115.700 0.009 0.000 2.440 29 S HA -0.115 4.355 4.470 0.000 0.000 0.238 29 S C 1.641 176.244 174.600 0.005 0.000 1.010 29 S CA 1.473 59.677 58.200 0.007 0.000 0.972 29 S CB -0.581 62.624 63.200 0.008 0.000 0.774 29 S HN 0.499 nan 8.310 nan 0.000 0.501 30 G N 0.733 109.536 108.800 0.005 0.000 2.168 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 30 G C 0.007 174.908 174.900 0.002 0.000 0.977 30 G CA 0.687 45.789 45.100 0.003 0.000 0.659 30 G HN 0.663 nan 8.290 nan 0.000 0.533 31 K N 0.175 120.577 120.400 0.002 0.000 2.168 31 K HA 0.549 4.869 4.320 0.000 0.000 0.239 31 K C -2.478 174.122 176.600 -0.001 0.000 0.999 31 K CA -2.120 54.167 56.287 0.001 0.000 0.900 31 K CB 1.203 33.705 32.500 0.003 0.000 1.111 31 K HN -0.049 nan 8.250 nan 0.000 0.452 32 P HA 0.133 nan 4.420 nan 0.000 0.272 32 P C -0.953 176.342 177.300 -0.007 0.000 1.223 32 P CA -0.113 62.983 63.100 -0.006 0.000 0.784 32 P CB 0.612 32.307 31.700 -0.008 0.000 0.923 33 R N 1.394 121.887 120.500 -0.011 0.000 2.407 33 R HA 0.434 4.775 4.340 0.000 0.000 0.303 33 R C -0.667 175.622 176.300 -0.018 0.000 0.981 33 R CA -0.974 55.118 56.100 -0.013 0.000 0.905 33 R CB 0.776 31.065 30.300 -0.018 0.000 1.099 33 R HN 0.333 nan 8.270 nan 0.000 0.459 34 L N 4.709 125.922 121.223 -0.017 0.000 2.315 34 L HA 0.224 4.564 4.340 0.000 0.000 0.278 34 L C -0.866 175.986 176.870 -0.030 0.000 1.088 34 L CA -0.323 54.502 54.840 -0.025 0.000 0.899 34 L CB 1.115 43.160 42.059 -0.025 0.000 1.277 34 L HN 0.301 nan 8.230 nan 0.000 0.431 35 V N 5.085 124.978 119.914 -0.035 0.000 2.421 35 V HA 0.359 4.479 4.120 0.000 0.000 0.271 35 V C 0.896 176.959 176.094 -0.051 0.000 1.031 35 V CA 0.159 62.433 62.300 -0.042 0.000 1.032 35 V CB 0.261 32.059 31.823 -0.041 0.000 1.009 35 V HN 0.868 nan 8.190 nan 0.000 0.477 36 A N 7.702 130.487 122.820 -0.058 0.000 2.273 36 A HA 0.766 5.086 4.320 0.000 0.000 0.320 36 A C -0.020 177.517 177.584 -0.077 0.000 1.358 36 A CA -0.706 51.289 52.037 -0.071 0.000 0.910 36 A CB 0.269 19.223 19.000 -0.076 0.000 1.159 36 A HN 0.650 nan 8.150 nan 0.000 0.526 37 R N 1.742 122.196 120.500 -0.077 0.000 2.778 37 R HA 0.623 4.963 4.340 0.000 0.000 0.277 37 R C -0.603 175.651 176.300 -0.077 0.000 0.977 37 R CA -0.448 55.608 56.100 -0.073 0.000 0.950 37 R CB 1.958 32.222 30.300 -0.061 0.000 1.165 37 R HN 0.789 nan 8.270 nan 0.000 0.474 38 K N -0.080 120.283 120.400 -0.061 0.000 2.346 38 K HA 0.639 4.959 4.320 0.000 0.000 0.238 38 K C -0.497 176.088 176.600 -0.025 0.000 1.039 38 K CA -0.774 55.484 56.287 -0.049 0.000 0.861 38 K CB 2.152 34.625 32.500 -0.045 0.000 1.278 38 K HN 0.468 nan 8.250 nan 0.000 0.460 39 S N -0.645 115.052 115.700 -0.006 0.000 2.570 39 S HA 0.213 4.683 4.470 0.000 0.000 0.270 39 S C 0.015 174.619 174.600 0.006 0.000 1.149 39 S CA -0.734 57.477 58.200 0.019 0.000 0.837 39 S CB 1.120 64.364 63.200 0.073 0.000 1.124 39 S HN 0.665 nan 8.310 nan 0.000 0.465 40 N N 1.923 120.624 118.700 0.002 0.000 2.094 40 N HA -0.074 4.666 4.740 0.000 0.000 0.191 40 N C 1.018 176.500 175.510 -0.046 0.000 1.023 40 N CA 1.444 54.485 53.050 -0.015 0.000 0.857 40 N CB -0.148 38.332 38.487 -0.011 0.000 1.013 40 N HN 0.569 nan 8.380 nan 0.000 0.426 41 K N -0.997 119.353 120.400 -0.083 0.000 2.354 41 K HA 0.111 4.431 4.320 0.000 0.000 0.194 41 K C 0.241 176.601 176.600 -0.399 0.000 1.045 41 K CA 0.309 56.447 56.287 -0.247 0.000 1.026 41 K CB 0.544 32.847 32.500 -0.328 0.000 0.866 41 K HN 0.247 nan 8.250 nan 0.000 0.530 42 H N -1.182 117.905 119.070 0.028 0.000 2.949 42 H HA 0.457 5.013 4.556 0.000 0.000 0.310 42 H C -1.106 174.156 175.328 -0.109 0.000 1.405 42 H CA -0.819 55.223 56.048 -0.011 0.000 1.253 42 H CB 1.890 31.693 29.762 0.069 0.000 1.932 42 H HN -0.328 nan 8.280 nan 0.000 0.602 43 V N 1.038 120.912 119.914 -0.066 0.000 2.752 43 V HA 0.280 4.400 4.120 0.000 0.000 0.302 43 V C -0.608 175.314 176.094 -0.286 0.000 1.133 43 V CA -0.615 61.603 62.300 -0.137 0.000 0.919 43 V CB 2.881 34.663 31.823 -0.067 0.000 1.026 43 V HN 0.642 nan 8.190 nan 0.000 0.429 44 R N 3.782 124.134 120.500 -0.247 0.000 2.664 44 R HA 0.902 5.242 4.340 0.000 0.000 0.286 44 R C -0.781 175.447 176.300 -0.121 0.000 0.967 44 R CA -0.122 55.843 56.100 -0.225 0.000 0.933 44 R CB 2.006 32.192 30.300 -0.191 0.000 1.146 44 R HN 0.861 nan 8.270 nan 0.000 0.468 45 A N 3.899 126.664 122.820 -0.090 0.000 2.446 45 A HA 0.377 4.697 4.320 0.000 0.000 0.282 45 A C -1.328 176.226 177.584 -0.050 0.000 1.102 45 A CA -0.696 51.300 52.037 -0.070 0.000 0.737 45 A CB 1.366 20.320 19.000 -0.077 0.000 1.212 45 A HN 0.750 nan 8.150 nan 0.000 0.434 46 Q N 1.172 120.946 119.800 -0.043 0.000 2.351 46 Q HA 0.656 4.996 4.340 0.000 0.000 0.273 46 Q C -1.135 174.847 176.000 -0.031 0.000 1.077 46 Q CA -0.724 55.061 55.803 -0.031 0.000 0.843 46 Q CB 2.704 31.427 28.738 -0.024 0.000 1.367 46 Q HN 0.668 nan 8.270 nan 0.000 0.449 47 L N 2.509 123.717 121.223 -0.025 0.000 2.337 47 L HA 0.453 4.793 4.340 0.000 0.000 0.269 47 L C -1.080 175.779 176.870 -0.018 0.000 1.018 47 L CA -0.660 54.166 54.840 -0.023 0.000 0.876 47 L CB 1.312 43.357 42.059 -0.023 0.000 1.236 47 L HN 0.387 nan 8.230 nan 0.000 0.436 48 V N 1.866 121.769 119.914 -0.018 0.000 2.532 48 V HA 0.533 4.653 4.120 0.000 0.000 0.295 48 V C 0.339 176.426 176.094 -0.012 0.000 1.041 48 V CA -0.344 61.947 62.300 -0.015 0.000 0.926 48 V CB 1.909 33.720 31.823 -0.019 0.000 0.992 48 V HN 0.663 nan 8.190 nan 0.000 0.457 49 T N 2.731 117.280 114.554 -0.009 0.000 2.910 49 T HA 0.676 5.026 4.350 0.000 0.000 0.287 49 T C -0.989 173.708 174.700 -0.005 0.000 1.050 49 T CA -0.485 61.611 62.100 -0.007 0.000 1.011 49 T CB 1.433 70.298 68.868 -0.005 0.000 1.195 49 T HN 0.339 nan 8.240 nan 0.000 0.540 50 L N 1.349 122.571 121.223 -0.002 0.000 2.379 50 L HA 0.781 5.121 4.340 0.000 0.000 0.269 50 L C 0.570 177.441 176.870 0.002 0.000 1.084 50 L CA 0.349 55.189 54.840 0.000 0.000 0.802 50 L CB 1.159 43.220 42.059 0.002 0.000 1.175 50 L HN 0.829 nan 8.230 nan 0.000 0.448 51 G N 2.282 111.084 108.800 0.004 0.000 2.696 51 G HA2 0.508 4.468 3.960 0.000 0.000 0.295 51 G HA3 0.508 4.468 3.960 0.000 0.000 0.295 51 G C -2.400 172.504 174.900 0.006 0.000 1.398 51 G CA -0.724 44.378 45.100 0.004 0.000 0.920 51 G HN 0.454 nan 8.290 nan 0.000 0.492 52 P HA -0.101 nan 4.420 nan 0.000 0.217 52 P C 0.944 178.248 177.300 0.007 0.000 1.148 52 P CA 1.175 64.279 63.100 0.005 0.000 0.834 52 P CB 0.323 32.026 31.700 0.004 0.000 0.783 53 N N -1.679 117.025 118.700 0.007 0.000 2.197 53 N HA 0.288 5.028 4.740 0.000 0.000 0.228 53 N C 0.707 176.224 175.510 0.011 0.000 1.212 53 N CA 0.601 53.656 53.050 0.009 0.000 0.883 53 N CB 1.673 40.164 38.487 0.007 0.000 1.107 53 N HN 0.151 nan 8.380 nan 0.000 0.519 54 G N 0.447 109.254 108.800 0.011 0.000 2.361 54 G HA2 -0.106 3.854 3.960 0.000 0.000 0.331 54 G HA3 -0.106 3.854 3.960 0.000 0.000 0.331 54 G C -1.826 173.078 174.900 0.007 0.000 1.324 54 G CA -0.895 44.213 45.100 0.013 0.000 0.984 54 G HN -0.063 nan 8.290 nan 0.000 0.586 55 D N 0.466 120.868 120.400 0.003 0.000 2.419 55 D HA 0.362 5.003 4.640 0.000 0.000 0.236 55 D C -0.360 175.939 176.300 -0.002 0.000 1.165 55 D CA 0.612 54.610 54.000 -0.002 0.000 0.882 55 D CB 0.785 41.579 40.800 -0.010 0.000 1.201 55 D HN 0.300 nan 8.370 nan 0.000 0.443 56 D N 0.402 120.799 120.400 -0.004 0.000 2.505 56 D HA 0.238 4.879 4.640 0.000 0.000 0.249 56 D C -0.552 175.744 176.300 -0.006 0.000 1.082 56 D CA -0.288 53.710 54.000 -0.003 0.000 0.839 56 D CB 1.690 42.488 40.800 -0.002 0.000 1.317 56 D HN 0.016 nan 8.370 nan 0.000 0.497 57 T N 2.707 117.257 114.554 -0.005 0.000 2.743 57 T HA 0.193 4.544 4.350 0.000 0.000 0.292 57 T C 1.308 176.005 174.700 -0.005 0.000 0.972 57 T CA -0.376 61.720 62.100 -0.007 0.000 0.967 57 T CB 0.943 69.808 68.868 -0.006 0.000 0.926 57 T HN 0.073 nan 8.240 nan 0.000 0.459 58 L N 2.511 123.730 121.223 -0.007 0.000 2.354 58 L HA 0.494 4.834 4.340 0.000 0.000 0.212 58 L C 1.179 178.045 176.870 -0.006 0.000 1.091 58 L CA 0.573 55.410 54.840 -0.006 0.000 0.828 58 L CB -0.207 41.849 42.059 -0.007 0.000 0.973 58 L HN 0.707 nan 8.230 nan 0.000 0.461 59 A N -1.166 121.649 122.820 -0.009 0.000 2.459 59 A HA 0.735 5.055 4.320 0.000 0.000 0.296 59 A C -0.422 177.154 177.584 -0.013 0.000 1.039 59 A CA -0.124 51.906 52.037 -0.010 0.000 0.698 59 A CB 1.277 20.267 19.000 -0.016 0.000 1.261 59 A HN 0.048 nan 8.150 nan 0.000 0.405 60 S N 0.473 116.168 115.700 -0.007 0.000 2.661 60 S HA 0.984 5.454 4.470 0.000 0.000 0.285 60 S C -0.523 174.076 174.600 -0.002 0.000 1.138 60 S CA -0.244 57.952 58.200 -0.006 0.000 0.855 60 S CB 1.900 65.103 63.200 0.005 0.000 1.136 60 S HN 2.481 nan 8.310 nan 0.000 0.484 61 A N 1.062 123.881 122.820 -0.001 0.000 2.513 61 A HA 0.678 4.998 4.320 0.000 0.000 0.296 61 A C -1.540 176.059 177.584 0.026 0.000 1.052 61 A CA -0.528 51.514 52.037 0.009 0.000 0.714 61 A CB 1.153 20.133 19.000 -0.034 0.000 1.279 61 A HN 0.960 nan 8.150 nan 0.000 0.397 62 H N 1.809 120.851 119.070 -0.046 0.000 2.538 62 H HA 0.447 5.004 4.556 0.000 0.000 0.353 62 H C 1.263 176.553 175.328 -0.064 0.000 1.109 62 H CA 0.284 56.293 56.048 -0.066 0.000 1.192 62 H CB 2.331 32.035 29.762 -0.097 0.000 1.555 62 H HN 0.798 nan 8.280 nan 0.000 0.518 63 S N 2.116 117.836 115.700 0.033 0.000 2.493 63 S HA -0.197 4.274 4.470 0.000 0.000 0.243 63 S C 1.779 176.537 174.600 0.263 0.000 0.991 63 S CA 1.301 59.576 58.200 0.125 0.000 0.957 63 S CB -0.266 63.017 63.200 0.138 0.000 0.756 63 S HN 0.599 nan 8.310 nan 0.000 0.521 64 S N 2.798 118.684 115.700 0.310 0.000 2.388 64 S HA -0.098 4.372 4.470 0.000 0.000 0.223 64 S C 1.462 176.104 174.600 0.069 0.000 1.034 64 S CA 0.633 58.867 58.200 0.056 0.000 0.963 64 S CB -0.753 62.192 63.200 -0.425 0.000 0.827 64 S HN 0.762 nan 8.310 nan 0.000 0.481 65 D N 0.996 121.427 120.400 0.051 0.000 2.332 65 D HA 0.036 4.676 4.640 0.000 0.000 0.244 65 D C 1.423 177.839 176.300 0.194 0.000 1.136 65 D CA -0.065 53.987 54.000 0.086 0.000 0.884 65 D CB 0.029 40.872 40.800 0.073 0.000 0.906 65 D HN 0.334 nan 8.370 nan 0.000 0.520 66 L N 1.204 122.531 121.223 0.173 0.000 2.127 66 L HA 0.137 4.477 4.340 0.000 0.000 0.203 66 L C 2.526 179.585 176.870 0.314 0.000 1.080 66 L CA 1.243 56.184 54.840 0.168 0.000 0.768 66 L CB -0.739 41.272 42.059 -0.080 0.000 0.924 66 L HN 0.101 nan 8.230 nan 0.000 0.444 67 A N -0.808 122.197 122.820 0.308 0.000 1.948 67 A HA -0.304 4.016 4.320 0.000 0.000 0.220 67 A C 2.212 179.905 177.584 0.182 0.000 1.177 67 A CA 1.797 54.010 52.037 0.292 0.000 0.636 67 A CB -0.787 18.333 19.000 0.200 0.000 0.815 67 A HN 0.582 nan 8.150 nan 0.000 0.449 68 E N -1.847 118.415 120.200 0.104 0.000 2.394 68 E HA -0.224 4.127 4.350 0.000 0.000 0.202 68 E C 0.439 176.864 176.600 -0.291 0.000 1.029 68 E CA 1.182 57.523 56.400 -0.097 0.000 0.855 68 E CB -0.158 29.448 29.700 -0.156 0.000 0.770 68 E HN 0.827 nan 8.360 nan 0.000 0.527 69 Y N -1.864 118.497 120.300 0.102 0.000 2.557 69 Y HA 0.332 4.882 4.550 0.000 0.000 0.247 69 Y C 1.173 177.167 175.900 0.157 0.000 1.164 69 Y CA 0.192 58.355 58.100 0.105 0.000 1.218 69 Y CB 1.844 40.353 38.460 0.082 0.000 1.210 69 Y HN 0.123 nan 8.280 nan 0.000 0.529 70 G N -1.207 107.764 108.800 0.285 0.000 2.183 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.168 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.168 70 G C -0.171 174.991 174.900 0.437 0.000 1.008 70 G CA -0.662 44.617 45.100 0.298 0.000 0.677 70 G HN 0.312 nan 8.290 nan 0.000 0.498 71 W N 1.525 122.910 121.300 0.142 0.000 2.368 71 W HA 0.540 5.201 4.660 0.000 0.000 0.316 71 W C 0.482 176.996 176.519 -0.008 0.000 1.375 71 W CA 0.254 57.605 57.345 0.011 0.000 1.261 71 W CB 0.773 30.223 29.460 -0.016 0.000 1.298 71 W HN 0.278 nan 8.180 nan 0.000 0.539 72 E N 4.031 123.915 120.200 -0.526 0.000 2.812 72 E HA 0.320 4.670 4.350 0.000 0.000 0.211 72 E C -0.367 175.469 176.600 -1.273 0.000 0.986 72 E CA -0.073 56.010 56.400 -0.529 0.000 1.119 72 E CB 0.329 29.930 29.700 -0.165 0.000 1.046 72 E HN 0.372 nan 8.360 nan 0.000 0.474 73 A N 0.797 122.631 122.820 -1.643 0.000 2.387 73 A HA 0.730 5.050 4.320 0.000 0.000 0.298 73 A C -2.653 174.625 177.584 -0.510 0.000 1.165 73 A CA -1.588 49.650 52.037 -1.332 0.000 0.814 73 A CB 0.711 18.925 19.000 -1.311 0.000 1.357 73 A HN 0.025 nan 8.150 nan 0.000 0.443 74 P HA 0.111 nan 4.420 nan 0.000 0.271 74 P C 0.607 178.039 177.300 0.220 0.000 1.233 74 P CA 0.860 63.919 63.100 -0.067 0.000 0.795 74 P CB 0.408 32.025 31.700 -0.138 0.000 0.936 75 T N -4.581 110.062 114.554 0.148 0.000 3.058 75 T HA 0.272 4.623 4.350 0.000 0.000 0.278 75 T C 1.054 175.816 174.700 0.104 0.000 0.974 75 T CA 0.000 62.232 62.100 0.220 0.000 0.893 75 T CB -0.377 68.672 68.868 0.302 0.000 1.138 75 T HN 0.416 nan 8.240 nan 0.000 0.529 76 G N 2.348 111.173 108.800 0.042 0.000 4.125 76 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 76 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 76 G C -0.296 174.640 174.900 0.059 0.000 1.273 76 G CA -0.776 44.337 45.100 0.022 0.000 1.095 76 G HN 0.629 nan 8.290 nan 0.000 0.582 77 N N -1.575 117.185 118.700 0.101 0.000 2.577 77 N HA 0.429 5.169 4.740 0.000 0.000 0.285 77 N C 1.254 176.832 175.510 0.113 0.000 1.309 77 N CA -1.113 52.013 53.050 0.126 0.000 0.798 77 N CB 0.767 39.357 38.487 0.172 0.000 1.463 77 N HN -0.254 nan 8.380 nan 0.000 0.518 78 M N -0.633 119.044 119.600 0.129 0.000 2.110 78 M HA -0.062 4.418 4.480 0.000 0.000 0.257 78 M C -0.868 175.456 176.300 0.040 0.000 1.071 78 M CA 2.062 57.408 55.300 0.077 0.000 1.096 78 M CB -2.415 30.219 32.600 0.057 0.000 1.300 78 M HN 0.516 nan 8.290 nan 0.000 0.411 79 P HA -0.091 nan 4.420 nan 0.000 0.216 79 P C 1.912 179.247 177.300 0.059 0.000 1.150 79 P CA 1.520 64.537 63.100 -0.138 0.000 0.837 79 P CB -0.084 31.520 31.700 -0.159 0.000 0.786 80 S N -1.040 114.675 115.700 0.024 0.000 2.356 80 S HA -0.183 4.287 4.470 0.000 0.000 0.223 80 S C 1.916 176.485 174.600 -0.053 0.000 1.032 80 S CA 1.411 59.531 58.200 -0.133 0.000 1.005 80 S CB -1.095 62.119 63.200 0.023 0.000 0.867 80 S HN 0.056 nan 8.310 nan 0.000 0.449 81 A N 0.779 123.616 122.820 0.029 0.000 1.842 81 A HA -0.158 4.162 4.320 0.000 0.000 0.217 81 A C 1.944 179.573 177.584 0.074 0.000 1.206 81 A CA 2.017 54.073 52.037 0.033 0.000 0.630 81 A CB -1.678 17.350 19.000 0.047 0.000 0.839 81 A HN 0.757 nan 8.150 nan 0.000 0.447 82 Y N 0.540 120.861 120.300 0.036 0.000 2.030 82 Y HA -0.332 4.218 4.550 0.000 0.000 0.272 82 Y C 2.121 178.053 175.900 0.053 0.000 1.185 82 Y CA 2.357 60.517 58.100 0.100 0.000 1.120 82 Y CB -0.439 38.167 38.460 0.244 0.000 0.955 82 Y HN 0.264 nan 8.280 nan 0.000 0.495 83 L N -0.668 120.803 121.223 0.414 0.000 2.013 83 L HA -0.306 4.034 4.340 0.000 0.000 0.212 83 L C 2.385 179.221 176.870 -0.057 0.000 1.073 83 L CA 2.078 57.008 54.840 0.150 0.000 0.753 83 L CB -1.084 40.916 42.059 -0.099 0.000 0.890 83 L HN 0.292 nan 8.230 nan 0.000 0.432 84 T N -0.501 114.001 114.554 -0.087 0.000 2.833 84 T HA -0.133 4.217 4.350 0.000 0.000 0.269 84 T C 1.824 176.461 174.700 -0.106 0.000 1.054 84 T CA 1.232 63.270 62.100 -0.102 0.000 1.135 84 T CB -0.591 68.221 68.868 -0.093 0.000 0.869 84 T HN 0.591 nan 8.240 nan 0.000 0.466 85 G N 1.622 110.349 108.800 -0.123 0.000 2.414 85 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 85 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 85 G C 1.490 176.280 174.900 -0.182 0.000 1.188 85 G CA 0.698 45.702 45.100 -0.159 0.000 0.783 85 G HN 0.415 nan 8.290 nan 0.000 0.537 86 L N 0.322 121.408 121.223 -0.229 0.000 2.042 86 L HA -0.016 4.324 4.340 0.000 0.000 0.210 86 L C 2.526 179.317 176.870 -0.133 0.000 1.076 86 L CA 1.692 56.422 54.840 -0.183 0.000 0.749 86 L CB -0.726 41.273 42.059 -0.101 0.000 0.893 86 L HN 0.200 nan 8.230 nan 0.000 0.432 87 L N 0.073 121.213 121.223 -0.139 0.000 1.970 87 L HA -0.125 4.215 4.340 0.000 0.000 0.212 87 L C 2.550 179.353 176.870 -0.111 0.000 1.071 87 L CA 2.340 57.085 54.840 -0.158 0.000 0.751 87 L CB -1.398 40.553 42.059 -0.180 0.000 0.889 87 L HN 0.305 nan 8.230 nan 0.000 0.432 88 A N -0.544 122.221 122.820 -0.092 0.000 1.908 88 A HA -0.099 4.221 4.320 0.000 0.000 0.218 88 A C 2.369 179.912 177.584 -0.069 0.000 1.181 88 A CA 1.735 53.732 52.037 -0.067 0.000 0.627 88 A CB -1.696 17.265 19.000 -0.063 0.000 0.818 88 A HN 0.573 nan 8.150 nan 0.000 0.445 89 G N 0.118 108.866 108.800 -0.087 0.000 2.529 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 89 G C 1.560 176.421 174.900 -0.065 0.000 1.177 89 G CA 1.303 46.354 45.100 -0.082 0.000 0.773 89 G HN 0.466 nan 8.290 nan 0.000 0.573 90 L N -0.417 120.764 121.223 -0.071 0.000 2.017 90 L HA -0.055 4.285 4.340 0.000 0.000 0.208 90 L C 3.137 179.983 176.870 -0.040 0.000 1.073 90 L CA 1.332 56.138 54.840 -0.056 0.000 0.745 90 L CB -0.435 41.582 42.059 -0.069 0.000 0.894 90 L HN 0.117 nan 8.230 nan 0.000 0.432 91 R N -0.012 120.464 120.500 -0.040 0.000 2.127 91 R HA -0.157 4.183 4.340 0.000 0.000 0.238 91 R C 2.449 178.738 176.300 -0.019 0.000 1.134 91 R CA 1.247 57.334 56.100 -0.021 0.000 0.975 91 R CB -0.537 29.754 30.300 -0.015 0.000 0.865 91 R HN 0.407 nan 8.270 nan 0.000 0.447 92 A N 0.993 123.796 122.820 -0.028 0.000 1.851 92 A HA -0.223 4.097 4.320 0.000 0.000 0.216 92 A C 2.052 179.623 177.584 -0.021 0.000 1.195 92 A CA 1.205 53.227 52.037 -0.025 0.000 0.622 92 A CB -0.470 18.510 19.000 -0.033 0.000 0.831 92 A HN 0.207 nan 8.150 nan 0.000 0.444 93 Q N -0.559 119.226 119.800 -0.025 0.000 2.096 93 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 93 Q C 2.021 178.013 176.000 -0.013 0.000 0.993 93 Q CA 1.762 57.553 55.803 -0.020 0.000 0.862 93 Q CB -0.459 28.265 28.738 -0.023 0.000 0.915 93 Q HN 0.644 nan 8.270 nan 0.000 0.416 94 E N 0.209 120.402 120.200 -0.011 0.000 2.085 94 E HA -0.143 4.207 4.350 0.000 0.000 0.194 94 E C 1.777 178.374 176.600 -0.004 0.000 0.994 94 E CA 1.160 57.557 56.400 -0.005 0.000 0.801 94 E CB -0.244 29.456 29.700 -0.001 0.000 0.743 94 E HN 0.356 nan 8.360 nan 0.000 0.453 95 A N -0.231 122.586 122.820 -0.006 0.000 2.178 95 A HA 0.065 4.385 4.320 0.000 0.000 0.218 95 A C 1.703 179.284 177.584 -0.005 0.000 1.157 95 A CA 1.535 53.569 52.037 -0.005 0.000 0.689 95 A CB -0.349 18.647 19.000 -0.006 0.000 0.787 95 A HN 0.335 nan 8.150 nan 0.000 0.465 96 G N -2.288 106.508 108.800 -0.006 0.000 2.131 96 G HA2 -0.144 3.816 3.960 0.000 0.000 0.223 96 G HA3 -0.144 3.816 3.960 0.000 0.000 0.223 96 G C 0.014 174.909 174.900 -0.007 0.000 0.990 96 G CA 0.012 45.108 45.100 -0.006 0.000 0.671 96 G HN 0.789 nan 8.290 nan 0.000 0.521 97 V N 0.833 120.741 119.914 -0.010 0.000 2.406 97 V HA 0.396 4.516 4.120 0.000 0.000 0.272 97 V C 1.081 177.167 176.094 -0.013 0.000 1.043 97 V CA 0.207 62.500 62.300 -0.011 0.000 0.915 97 V CB 1.413 33.227 31.823 -0.014 0.000 0.988 97 V HN 0.461 nan 8.190 nan 0.000 0.466 98 E N 3.359 123.552 120.200 -0.011 0.000 2.330 98 E HA 0.122 4.472 4.350 0.000 0.000 0.200 98 E C 0.281 176.875 176.600 -0.010 0.000 0.922 98 E CA 0.160 56.553 56.400 -0.011 0.000 0.935 98 E CB 0.858 30.553 29.700 -0.008 0.000 0.917 98 E HN 0.904 nan 8.360 nan 0.000 0.491 99 E N 0.326 120.521 120.200 -0.008 0.000 2.393 99 E HA 0.769 5.119 4.350 0.000 0.000 0.273 99 E C -1.181 175.417 176.600 -0.004 0.000 0.918 99 E CA -1.201 55.197 56.400 -0.004 0.000 0.773 99 E CB 2.520 32.221 29.700 0.002 0.000 1.275 99 E HN 0.004 nan 8.360 nan 0.000 0.451 100 A N 0.808 123.628 122.820 -0.000 0.000 2.586 100 A HA 0.542 4.862 4.320 0.000 0.000 0.291 100 A C -1.486 176.103 177.584 0.009 0.000 1.062 100 A CA -0.705 51.332 52.037 -0.000 0.000 0.666 100 A CB 1.362 20.356 19.000 -0.010 0.000 1.281 100 A HN 0.370 nan 8.150 nan 0.000 0.421 101 V N 0.636 120.556 119.914 0.010 0.000 2.769 101 V HA 0.578 4.698 4.120 0.000 0.000 0.312 101 V C -0.266 175.840 176.094 0.020 0.000 1.058 101 V CA -0.683 61.629 62.300 0.021 0.000 0.952 101 V CB 1.602 33.437 31.823 0.019 0.000 1.019 101 V HN 0.903 nan 8.190 nan 0.000 0.445 102 L N 3.242 124.488 121.223 0.038 0.000 2.325 102 L HA 0.400 4.740 4.340 0.000 0.000 0.284 102 L C -0.120 176.764 176.870 0.023 0.000 1.089 102 L CA 0.512 55.376 54.840 0.039 0.000 0.836 102 L CB 0.289 42.401 42.059 0.088 0.000 1.184 102 L HN 0.702 nan 8.230 nan 0.000 0.444 103 D N 5.447 125.845 120.400 -0.004 0.000 2.373 103 D HA 0.158 4.798 4.640 0.000 0.000 0.227 103 D C 0.611 176.887 176.300 -0.040 0.000 1.091 103 D CA -0.249 53.738 54.000 -0.021 0.000 0.840 103 D CB 0.873 41.655 40.800 -0.031 0.000 1.060 103 D HN 0.651 nan 8.370 nan 0.000 0.502 104 I N 1.387 121.927 120.570 -0.049 0.000 3.889 104 I HA 0.401 4.571 4.170 0.000 0.000 0.332 104 I C 1.056 177.127 176.117 -0.078 0.000 1.493 104 I CA -0.431 60.817 61.300 -0.086 0.000 1.158 104 I CB 0.127 38.043 38.000 -0.139 0.000 1.117 104 I HN 0.407 nan 8.210 nan 0.000 0.411 105 G N 2.755 111.518 108.800 -0.062 0.000 2.632 105 G HA2 -0.349 3.612 3.960 0.000 0.000 0.322 105 G HA3 -0.349 3.612 3.960 0.000 0.000 0.322 105 G C 0.425 175.293 174.900 -0.053 0.000 1.326 105 G CA 0.740 45.803 45.100 -0.061 0.000 0.986 105 G HN 0.447 nan 8.290 nan 0.000 0.541 106 L N 1.313 122.507 121.223 -0.048 0.000 2.675 106 L HA 0.159 4.499 4.340 0.000 0.000 0.239 106 L C 1.367 178.211 176.870 -0.042 0.000 1.151 106 L CA -0.039 54.780 54.840 -0.036 0.000 0.905 106 L CB -0.850 41.193 42.059 -0.025 0.000 1.057 106 L HN 0.339 nan 8.230 nan 0.000 0.435 107 N N -0.910 117.752 118.700 -0.063 0.000 2.381 107 N HA 0.146 4.886 4.740 0.000 0.000 0.254 107 N C -0.151 175.309 175.510 -0.083 0.000 1.264 107 N CA -0.103 52.899 53.050 -0.080 0.000 0.942 107 N CB 0.677 39.094 38.487 -0.116 0.000 1.190 107 N HN -0.038 nan 8.380 nan 0.000 0.495 108 S N 1.022 116.669 115.700 -0.087 0.000 2.480 108 S HA 0.247 4.717 4.470 0.000 0.000 0.286 108 S C -2.063 172.469 174.600 -0.113 0.000 1.180 108 S CA -1.029 57.130 58.200 -0.069 0.000 1.075 108 S CB 1.540 64.717 63.200 -0.038 0.000 0.996 108 S HN 0.425 nan 8.310 nan 0.000 0.487 109 P HA 0.030 nan 4.420 nan 0.000 0.288 109 P C -0.167 177.231 177.300 0.164 0.000 1.448 109 P CA 0.241 63.337 63.100 -0.006 0.000 0.764 109 P CB -0.666 31.138 31.700 0.173 0.000 1.472 110 T N 2.338 116.921 114.554 0.048 0.000 2.933 110 T HA 0.031 4.381 4.350 0.000 0.000 0.306 110 T C -2.190 172.676 174.700 0.277 0.000 1.045 110 T CA -0.395 61.773 62.100 0.114 0.000 1.143 110 T CB -0.291 68.597 68.868 0.033 0.000 1.003 110 T HN 0.032 nan 8.240 nan 0.000 0.540 111 P HA 0.237 nan 4.420 nan 0.000 0.268 111 P C 0.932 178.359 177.300 0.212 0.000 1.205 111 P CA 0.442 63.693 63.100 0.251 0.000 0.771 111 P CB 0.394 32.154 31.700 0.098 0.000 0.858 112 G N 1.541 110.494 108.800 0.254 0.000 2.166 112 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 112 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 112 G C 0.458 175.443 174.900 0.142 0.000 0.986 112 G CA 0.121 45.317 45.100 0.160 0.000 0.683 112 G HN 0.556 nan 8.290 nan 0.000 0.527 113 S N -0.620 115.196 115.700 0.193 0.000 2.600 113 S HA 0.341 4.811 4.470 0.000 0.000 0.265 113 S C 1.679 176.281 174.600 0.004 0.000 1.325 113 S CA 0.196 58.407 58.200 0.017 0.000 1.002 113 S CB 1.117 64.237 63.200 -0.132 0.000 0.921 113 S HN 0.433 nan 8.310 nan 0.000 0.554 114 K N 0.818 121.196 120.400 -0.036 0.000 2.063 114 K HA -0.150 4.170 4.320 0.000 0.000 0.208 114 K C 2.069 178.644 176.600 -0.043 0.000 1.048 114 K CA 1.586 57.863 56.287 -0.016 0.000 0.928 114 K CB -0.713 31.775 32.500 -0.021 0.000 0.713 114 K HN 0.596 nan 8.250 nan 0.000 0.442 115 V N -0.747 119.079 119.914 -0.146 0.000 2.231 115 V HA -0.291 3.829 4.120 0.000 0.000 0.248 115 V C 2.033 178.091 176.094 -0.060 0.000 1.054 115 V CA 1.715 63.910 62.300 -0.175 0.000 1.015 115 V CB -1.300 30.324 31.823 -0.332 0.000 0.638 115 V HN 0.178 nan 8.190 nan 0.000 0.444 116 F N 1.399 121.345 119.950 -0.005 0.000 2.154 116 F HA -0.127 4.400 4.527 0.000 0.000 0.301 116 F C 2.813 178.616 175.800 0.005 0.000 1.087 116 F CA 1.279 59.279 58.000 0.001 0.000 1.274 116 F CB -0.537 38.472 39.000 0.015 0.000 1.009 116 F HN 0.280 nan 8.300 nan 0.000 0.485 117 A N 0.769 123.713 122.820 0.206 0.000 1.877 117 A HA -0.172 4.148 4.320 0.000 0.000 0.216 117 A C 2.127 179.748 177.584 0.062 0.000 1.186 117 A CA 1.485 53.627 52.037 0.177 0.000 0.620 117 A CB -1.017 18.082 19.000 0.165 0.000 0.822 117 A HN 0.389 nan 8.150 nan 0.000 0.443 118 I N -0.516 120.064 120.570 0.017 0.000 2.208 118 I HA -0.343 3.827 4.170 0.000 0.000 0.245 118 I C 2.842 178.903 176.117 -0.093 0.000 1.097 118 I CA 2.013 63.278 61.300 -0.058 0.000 1.363 118 I CB -0.429 37.538 38.000 -0.055 0.000 1.051 118 I HN 0.586 nan 8.210 nan 0.000 0.413 119 Q N 1.063 120.853 119.800 -0.018 0.000 2.050 119 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 119 Q C 2.159 178.086 176.000 -0.122 0.000 0.980 119 Q CA 1.854 57.640 55.803 -0.027 0.000 0.840 119 Q CB -0.068 28.727 28.738 0.096 0.000 0.898 119 Q HN 0.455 nan 8.270 nan 0.000 0.424 120 E N -0.776 119.363 120.200 -0.101 0.000 2.038 120 E HA -0.205 4.145 4.350 0.000 0.000 0.195 120 E C 1.851 178.240 176.600 -0.350 0.000 1.000 120 E CA 1.217 57.527 56.400 -0.150 0.000 0.803 120 E CB -0.388 29.343 29.700 0.050 0.000 0.750 120 E HN 0.558 nan 8.360 nan 0.000 0.448 121 G N 0.782 109.179 108.800 -0.671 0.000 2.514 121 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 121 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 121 G C 1.672 176.316 174.900 -0.428 0.000 1.198 121 G CA 1.402 45.921 45.100 -0.969 0.000 0.780 121 G HN 0.444 nan 8.290 nan 0.000 0.565 122 A N 0.548 123.196 122.820 -0.285 0.000 1.940 122 A HA -0.025 4.295 4.320 0.000 0.000 0.219 122 A C 2.432 179.922 177.584 -0.157 0.000 1.176 122 A CA 1.512 53.442 52.037 -0.178 0.000 0.631 122 A CB -0.363 18.559 19.000 -0.130 0.000 0.814 122 A HN 0.440 nan 8.150 nan 0.000 0.446 123 I N -0.137 120.322 120.570 -0.186 0.000 2.142 123 I HA -0.240 3.930 4.170 0.000 0.000 0.240 123 I C 1.787 177.822 176.117 -0.136 0.000 1.078 123 I CA 1.585 62.779 61.300 -0.176 0.000 1.343 123 I CB -0.578 37.255 38.000 -0.277 0.000 1.046 123 I HN 0.230 nan 8.210 nan 0.000 0.405 124 D N 1.206 121.521 120.400 -0.142 0.000 2.221 124 D HA -0.148 4.492 4.640 0.000 0.000 0.204 124 D C 2.095 178.357 176.300 -0.063 0.000 0.982 124 D CA 1.391 55.343 54.000 -0.080 0.000 0.857 124 D CB -0.119 40.672 40.800 -0.015 0.000 0.934 124 D HN 0.382 nan 8.370 nan 0.000 0.475 125 A N -0.298 122.469 122.820 -0.089 0.000 2.168 125 A HA 0.285 4.605 4.320 0.000 0.000 0.215 125 A C 1.877 179.429 177.584 -0.054 0.000 1.152 125 A CA 1.538 53.534 52.037 -0.069 0.000 0.716 125 A CB -0.044 18.903 19.000 -0.088 0.000 0.794 125 A HN 0.312 nan 8.150 nan 0.000 0.465 126 G N -2.697 106.070 108.800 -0.056 0.000 2.205 126 G HA2 -0.093 3.867 3.960 0.000 0.000 0.180 126 G HA3 -0.093 3.867 3.960 0.000 0.000 0.180 126 G C -0.141 174.736 174.900 -0.039 0.000 1.004 126 G CA -0.028 45.047 45.100 -0.041 0.000 0.670 126 G HN 0.349 nan 8.290 nan 0.000 0.496 127 L N 2.242 123.435 121.223 -0.051 0.000 2.349 127 L HA 0.507 4.848 4.340 0.000 0.000 0.275 127 L C -0.149 176.699 176.870 -0.037 0.000 1.115 127 L CA -0.420 54.394 54.840 -0.043 0.000 0.820 127 L CB 1.152 43.179 42.059 -0.052 0.000 1.135 127 L HN 0.105 nan 8.230 nan 0.000 0.445 128 D N 5.302 125.693 120.400 -0.015 0.000 2.380 128 D HA 0.344 4.984 4.640 0.000 0.000 0.230 128 D C -0.674 175.640 176.300 0.023 0.000 1.154 128 D CA 0.087 54.092 54.000 0.008 0.000 0.859 128 D CB 0.486 41.292 40.800 0.011 0.000 1.045 128 D HN 0.296 nan 8.370 nan 0.000 0.495 129 I N 3.843 124.443 120.570 0.050 0.000 2.533 129 I HA 0.222 4.392 4.170 0.000 0.000 0.290 129 I C -2.353 173.882 176.117 0.196 0.000 1.056 129 I CA -2.274 59.072 61.300 0.076 0.000 1.057 129 I CB 2.540 40.556 38.000 0.028 0.000 1.240 129 I HN -0.012 nan 8.210 nan 0.000 0.423 130 P HA 0.056 nan 4.420 nan 0.000 0.260 130 P C -1.065 176.311 177.300 0.128 0.000 1.207 130 P CA 0.580 63.729 63.100 0.081 0.000 0.780 130 P CB 0.052 31.772 31.700 0.032 0.000 0.789 131 H N 1.754 120.805 119.070 -0.032 0.000 3.038 131 H HA 0.522 5.078 4.556 0.000 0.000 0.289 131 H C -1.278 174.001 175.328 -0.082 0.000 1.510 131 H CA -0.894 55.120 56.048 -0.056 0.000 1.227 131 H CB 1.442 31.170 29.762 -0.057 0.000 1.880 131 H HN 0.179 nan 8.280 nan 0.000 0.594 132 N N 0.674 119.349 118.700 -0.042 0.000 2.621 132 N HA 0.041 4.781 4.740 0.000 0.000 0.271 132 N C -0.410 175.065 175.510 -0.060 0.000 1.181 132 N CA -0.250 52.725 53.050 -0.125 0.000 0.805 132 N CB 1.220 39.620 38.487 -0.144 0.000 1.351 132 N HN 0.499 nan 8.380 nan 0.000 0.539 133 D N 1.266 121.681 120.400 0.024 0.000 2.200 133 D HA -0.245 4.396 4.640 0.000 0.000 0.192 133 D C 0.471 176.754 176.300 -0.029 0.000 1.008 133 D CA 1.832 55.855 54.000 0.038 0.000 0.872 133 D CB 0.093 40.917 40.800 0.039 0.000 0.923 133 D HN 0.766 nan 8.370 nan 0.000 0.447 134 D N -0.438 119.930 120.400 -0.054 0.000 2.413 134 D HA 0.007 4.647 4.640 0.000 0.000 0.237 134 D C 1.013 177.261 176.300 -0.087 0.000 1.171 134 D CA -0.096 53.873 54.000 -0.053 0.000 0.839 134 D CB 0.434 41.210 40.800 -0.039 0.000 0.950 134 D HN 0.060 nan 8.370 nan 0.000 0.499 135 V N -0.277 119.538 119.914 -0.165 0.000 3.556 135 V HA 0.272 4.392 4.120 0.000 0.000 0.287 135 V C 0.257 176.195 176.094 -0.259 0.000 1.422 135 V CA -0.127 62.014 62.300 -0.264 0.000 1.038 135 V CB -0.029 31.485 31.823 -0.515 0.000 0.850 135 V HN 0.215 nan 8.190 nan 0.000 0.437 136 L N 0.945 122.076 121.223 -0.153 0.000 2.454 136 L HA 0.704 5.044 4.340 0.000 0.000 0.256 136 L C 0.796 177.698 176.870 0.053 0.000 1.136 136 L CA 0.005 54.837 54.840 -0.014 0.000 0.804 136 L CB 0.626 42.696 42.059 0.017 0.000 1.181 136 L HN 0.167 nan 8.230 nan 0.000 0.469 137 A N 0.439 123.322 122.820 0.104 0.000 2.313 137 A HA 0.132 4.452 4.320 0.000 0.000 0.261 137 A C 0.222 177.874 177.584 0.113 0.000 1.090 137 A CA -0.418 51.667 52.037 0.079 0.000 0.807 137 A CB 0.085 19.114 19.000 0.048 0.000 1.055 137 A HN 0.848 nan 8.150 nan 0.000 0.492 138 D N 0.562 121.016 120.400 0.091 0.000 3.032 138 D HA -0.095 4.545 4.640 0.000 0.000 0.241 138 D C 0.896 177.347 176.300 0.251 0.000 1.196 138 D CA -0.256 53.826 54.000 0.137 0.000 0.927 138 D CB -0.541 40.310 40.800 0.085 0.000 1.129 138 D HN 0.823 nan 8.370 nan 0.000 0.458 139 W N 0.389 121.698 121.300 0.014 0.000 1.293 139 W HA -0.465 4.195 4.660 0.000 0.000 0.228 139 W C 0.792 177.304 176.519 -0.012 0.000 0.978 139 W CA 1.735 59.092 57.345 0.019 0.000 0.727 139 W CB -0.848 28.635 29.460 0.038 0.000 1.863 139 W HN 0.260 nan 8.180 nan 0.000 0.912 140 Q N 0.067 119.846 119.800 -0.036 0.000 2.083 140 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 140 Q C 2.081 177.975 176.000 -0.176 0.000 0.969 140 Q CA 1.993 57.693 55.803 -0.172 0.000 0.838 140 Q CB -0.759 27.953 28.738 -0.044 0.000 0.900 140 Q HN 0.569 nan 8.270 nan 0.000 0.436 141 R N 0.232 120.661 120.500 -0.118 0.000 2.148 141 R HA -0.068 4.272 4.340 0.000 0.000 0.227 141 R C 1.709 177.874 176.300 -0.224 0.000 1.103 141 R CA 1.389 57.379 56.100 -0.184 0.000 0.983 141 R CB 0.150 30.271 30.300 -0.299 0.000 0.874 141 R HN 0.179 nan 8.270 nan 0.000 0.451 142 T N 0.201 114.609 114.554 -0.244 0.000 2.812 142 T HA -0.038 4.312 4.350 0.000 0.000 0.264 142 T C 1.702 175.852 174.700 -0.918 0.000 1.042 142 T CA 1.025 62.925 62.100 -0.332 0.000 1.140 142 T CB -0.098 68.712 68.868 -0.097 0.000 0.870 142 T HN 0.332 nan 8.240 nan 0.000 0.445 143 R N 0.545 120.397 120.500 -1.080 0.000 2.120 143 R HA 0.096 4.436 4.340 0.000 0.000 0.234 143 R C 1.523 177.369 176.300 -0.757 0.000 1.123 143 R CA 0.948 56.207 56.100 -1.402 0.000 0.975 143 R CB -0.106 29.793 30.300 -0.667 0.000 0.866 143 R HN 0.503 nan 8.270 nan 0.000 0.446 144 G N -1.109 107.494 108.800 -0.329 0.000 2.309 144 G HA2 -0.156 3.804 3.960 0.000 0.000 0.183 144 G HA3 -0.156 3.804 3.960 0.000 0.000 0.183 144 G C 0.468 175.337 174.900 -0.052 0.000 1.063 144 G CA 0.002 45.062 45.100 -0.066 0.000 0.768 144 G HN 0.391 nan 8.290 nan 0.000 0.490 145 A N 0.453 123.293 122.820 0.033 0.000 1.930 145 A HA 0.160 4.480 4.320 0.000 0.000 0.215 145 A C 2.067 179.677 177.584 0.044 0.000 1.176 145 A CA 1.987 54.028 52.037 0.007 0.000 0.632 145 A CB -0.585 18.409 19.000 -0.010 0.000 0.819 145 A HN 1.241 nan 8.150 nan 0.000 0.445 146 H N -0.529 118.508 119.070 -0.055 0.000 2.489 146 H HA -0.017 4.539 4.556 0.000 0.000 0.293 146 H C 1.786 177.116 175.328 0.003 0.000 1.066 146 H CA 1.409 57.438 56.048 -0.032 0.000 1.305 146 H CB -0.706 29.027 29.762 -0.049 0.000 1.386 146 H HN 0.504 nan 8.280 nan 0.000 0.551 147 I N 0.582 120.851 120.570 -0.501 0.000 2.429 147 I HA -0.020 4.150 4.170 0.000 0.000 0.247 147 I C 2.623 178.672 176.117 -0.112 0.000 1.099 147 I CA 0.962 62.080 61.300 -0.304 0.000 1.422 147 I CB -0.352 37.440 38.000 -0.348 0.000 1.112 147 I HN 0.258 nan 8.210 nan 0.000 0.430 148 A N 0.567 123.307 122.820 -0.133 0.000 1.892 148 A HA -0.283 4.037 4.320 0.000 0.000 0.218 148 A C 2.103 179.648 177.584 -0.066 0.000 1.188 148 A CA 2.101 54.067 52.037 -0.118 0.000 0.631 148 A CB -0.841 18.100 19.000 -0.099 0.000 0.822 148 A HN 0.574 nan 8.150 nan 0.000 0.447 149 E N -2.018 118.170 120.200 -0.020 0.000 2.265 149 E HA -0.189 4.161 4.350 0.000 0.000 0.196 149 E C 1.712 178.356 176.600 0.074 0.000 0.996 149 E CA 1.122 57.532 56.400 0.017 0.000 0.832 149 E CB -0.205 29.516 29.700 0.035 0.000 0.756 149 E HN 0.797 nan 8.360 nan 0.000 0.491 150 Y N 1.476 121.728 120.300 -0.079 0.000 2.337 150 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 150 Y C 1.790 177.647 175.900 -0.071 0.000 1.123 150 Y CA 0.984 59.046 58.100 -0.064 0.000 1.201 150 Y CB 0.159 38.577 38.460 -0.069 0.000 1.011 150 Y HN -0.073 nan 8.280 nan 0.000 0.545 151 D N -0.263 120.056 120.400 -0.136 0.000 2.347 151 D HA -0.114 4.526 4.640 0.000 0.000 0.213 151 D C 1.351 177.549 176.300 -0.170 0.000 0.985 151 D CA 0.453 54.314 54.000 -0.232 0.000 0.879 151 D CB 0.265 40.924 40.800 -0.234 0.000 0.919 151 D HN 0.360 nan 8.370 nan 0.000 0.526 152 E N 0.432 120.567 120.200 -0.109 0.000 2.152 152 E HA -0.066 4.284 4.350 0.000 0.000 0.192 152 E C 1.032 177.584 176.600 -0.079 0.000 0.983 152 E CA 0.767 57.120 56.400 -0.079 0.000 0.818 152 E CB 0.013 29.688 29.700 -0.042 0.000 0.758 152 E HN 0.355 nan 8.360 nan 0.000 0.467 153 Q N 0.285 120.031 119.800 -0.091 0.000 2.294 153 Q HA 0.074 4.414 4.340 0.000 0.000 0.256 153 Q C 0.642 176.555 176.000 -0.145 0.000 0.907 153 Q CA -0.466 55.285 55.803 -0.087 0.000 0.954 153 Q CB 0.136 28.846 28.738 -0.047 0.000 1.102 153 Q HN 0.174 nan 8.270 nan 0.000 0.429 154 L N 1.370 122.507 121.223 -0.143 0.000 1.995 154 L HA -0.287 4.053 4.340 0.000 0.000 0.241 154 L C 1.485 178.287 176.870 -0.113 0.000 1.004 154 L CA 2.714 57.466 54.840 -0.147 0.000 1.347 154 L CB -0.184 41.804 42.059 -0.118 0.000 1.174 154 L HN 0.640 nan 8.230 nan 0.000 0.570 155 E N -2.441 117.708 120.200 -0.084 0.000 4.252 155 E HA -0.213 4.138 4.350 0.000 0.000 0.373 155 E C -0.421 176.144 176.600 -0.059 0.000 0.570 155 E CA 1.036 57.398 56.400 -0.062 0.000 1.570 155 E CB -0.975 28.692 29.700 -0.056 0.000 1.887 155 E HN 0.705 nan 8.360 nan 0.000 0.407 156 E N 0.286 120.441 120.200 -0.075 0.000 2.397 156 E HA 0.320 4.670 4.350 0.000 0.000 0.293 156 E C -2.846 173.708 176.600 -0.076 0.000 0.930 156 E CA -1.792 54.571 56.400 -0.061 0.000 0.793 156 E CB 1.997 31.667 29.700 -0.050 0.000 1.259 156 E HN -0.063 nan 8.360 nan 0.000 0.406 157 P HA -0.085 nan 4.420 nan 0.000 0.261 157 P C 0.387 177.678 177.300 -0.016 0.000 1.183 157 P CA -0.073 62.998 63.100 -0.047 0.000 0.761 157 P CB 0.493 32.186 31.700 -0.011 0.000 0.785 158 L N 4.460 125.656 121.223 -0.046 0.000 2.191 158 L HA -0.051 4.289 4.340 0.000 0.000 0.212 158 L C 0.183 177.254 176.870 0.335 0.000 1.103 158 L CA 1.719 56.585 54.840 0.043 0.000 0.769 158 L CB -0.711 41.318 42.059 -0.049 0.000 0.908 158 L HN 0.253 nan 8.230 nan 0.000 0.438 159 Y N -0.185 120.106 120.300 -0.015 0.000 2.353 159 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 159 Y C 0.602 176.510 175.900 0.013 0.000 0.972 159 Y CA -1.666 56.447 58.100 0.022 0.000 1.157 159 Y CB 0.861 39.357 38.460 0.060 0.000 1.157 159 Y HN -0.106 nan 8.280 nan 0.000 0.495 160 S N 3.406 119.166 115.700 0.099 0.000 2.519 160 S HA 0.354 4.824 4.470 0.000 0.000 0.320 160 S C 1.274 175.905 174.600 0.052 0.000 1.179 160 S CA 0.773 59.003 58.200 0.051 0.000 1.173 160 S CB -0.906 62.302 63.200 0.014 0.000 1.224 160 S HN 1.115 nan 8.310 nan 0.000 0.542 161 G N 5.432 114.272 108.800 0.067 0.000 5.266 161 G HA2 -0.423 3.537 3.960 0.000 0.000 0.262 161 G HA3 -0.423 3.537 3.960 0.000 0.000 0.262 161 G C 0.394 175.361 174.900 0.112 0.000 1.359 161 G CA 0.643 45.781 45.100 0.064 0.000 0.955 161 G HN 0.770 nan 8.290 nan 0.000 0.754 162 D N 0.199 120.661 120.400 0.103 0.000 3.711 162 D HA -0.077 4.563 4.640 0.000 0.000 0.164 162 D C 0.897 177.370 176.300 0.287 0.000 0.902 162 D CA 2.746 56.844 54.000 0.162 0.000 0.836 162 D CB -0.700 40.221 40.800 0.201 0.000 0.422 162 D HN 1.362 nan 8.370 nan 0.000 0.361 163 F N -0.456 119.553 119.950 0.098 0.000 2.579 163 F HA 0.474 5.001 4.527 0.000 0.000 0.324 163 F C -0.130 175.715 175.800 0.075 0.000 1.058 163 F CA -0.744 57.292 58.000 0.061 0.000 0.944 163 F CB 1.615 40.634 39.000 0.032 0.000 1.245 163 F HN 0.678 nan 8.300 nan 0.000 0.477 164 D N 1.183 121.401 120.400 -0.304 0.000 7.360 164 D HA -0.200 4.440 4.640 0.000 0.000 0.335 164 D C -0.197 175.945 176.300 -0.264 0.000 2.731 164 D CA 1.225 54.975 54.000 -0.416 0.000 1.590 164 D CB -0.997 39.330 40.800 -0.788 0.000 1.192 164 D HN 1.059 nan 8.370 nan 0.000 1.286 165 A N -0.822 121.845 122.820 -0.254 0.000 1.975 165 A HA 0.674 4.994 4.320 0.000 0.000 0.197 165 A C 1.906 179.343 177.584 -0.245 0.000 1.537 165 A CA 1.076 53.000 52.037 -0.189 0.000 0.972 165 A CB -0.296 18.627 19.000 -0.129 0.000 1.019 165 A HN 1.411 nan 8.150 nan 0.000 0.488 166 A N 0.097 122.764 122.820 -0.255 0.000 2.308 166 A HA 0.428 4.748 4.320 0.000 0.000 0.217 166 A C -0.156 177.248 177.584 -0.299 0.000 1.216 166 A CA 0.418 52.312 52.037 -0.238 0.000 0.864 166 A CB -0.306 18.591 19.000 -0.172 0.000 0.902 166 A HN 0.454 nan 8.150 nan 0.000 0.499 167 D N -1.718 118.420 120.400 -0.437 0.000 10.877 167 D HA -0.165 4.476 4.640 0.000 0.000 0.363 167 D C -0.662 175.451 176.300 -0.311 0.000 3.090 167 D CA 1.129 54.831 54.000 -0.497 0.000 2.557 167 D CB -0.416 40.097 40.800 -0.479 0.000 1.149 167 D HN 0.282 nan 8.370 nan 0.000 0.960 168 L N 0.869 121.981 121.223 -0.184 0.000 2.492 168 L HA 0.228 4.568 4.340 0.000 0.000 0.258 168 L C -1.870 175.084 176.870 0.141 0.000 1.028 168 L CA -1.540 53.292 54.840 -0.013 0.000 0.900 168 L CB 2.080 44.143 42.059 0.006 0.000 1.191 168 L HN 0.092 nan 8.230 nan 0.000 0.459 169 P HA -0.075 nan 4.420 nan 0.000 0.230 169 P C 0.821 178.255 177.300 0.222 0.000 1.158 169 P CA 0.795 63.964 63.100 0.115 0.000 0.769 169 P CB 0.479 32.175 31.700 -0.006 0.000 0.807 170 E N -1.798 118.505 120.200 0.172 0.000 2.072 170 E HA -0.185 4.165 4.350 0.000 0.000 0.190 170 E C 1.864 178.626 176.600 0.269 0.000 0.982 170 E CA 0.955 57.456 56.400 0.168 0.000 0.803 170 E CB -1.070 28.687 29.700 0.094 0.000 0.755 170 E HN 0.471 nan 8.360 nan 0.000 0.453 171 H N -1.233 117.949 119.070 0.187 0.000 2.460 171 H HA -0.199 4.357 4.556 0.000 0.000 0.297 171 H C 1.782 177.344 175.328 0.390 0.000 1.103 171 H CA 1.000 57.186 56.048 0.231 0.000 1.292 171 H CB -0.028 29.860 29.762 0.210 0.000 1.376 171 H HN 0.218 nan 8.280 nan 0.000 0.531 172 F N 1.741 121.907 119.950 0.360 0.000 2.084 172 F HA -0.202 4.325 4.527 0.000 0.000 0.296 172 F C 2.046 177.945 175.800 0.164 0.000 1.111 172 F CA 1.804 59.977 58.000 0.289 0.000 1.224 172 F CB -0.519 38.546 39.000 0.109 0.000 0.991 172 F HN 0.182 nan 8.300 nan 0.000 0.471 173 D N 0.475 120.881 120.400 0.010 0.000 2.104 173 D HA -0.223 4.418 4.640 0.000 0.000 0.194 173 D C 2.012 178.290 176.300 -0.036 0.000 0.994 173 D CA 1.944 55.875 54.000 -0.116 0.000 0.830 173 D CB -0.556 40.264 40.800 0.035 0.000 0.959 173 D HN 0.533 nan 8.370 nan 0.000 0.452 174 E N 0.304 120.562 120.200 0.096 0.000 2.130 174 E HA -0.192 4.158 4.350 0.000 0.000 0.196 174 E C 2.129 178.807 176.600 0.131 0.000 0.998 174 E CA 0.532 57.007 56.400 0.126 0.000 0.806 174 E CB -0.057 29.753 29.700 0.183 0.000 0.738 174 E HN 0.126 nan 8.360 nan 0.000 0.459 175 L N 1.134 122.457 121.223 0.166 0.000 2.049 175 L HA -0.087 4.253 4.340 0.000 0.000 0.203 175 L C 2.497 179.347 176.870 -0.033 0.000 1.074 175 L CA 1.662 56.583 54.840 0.134 0.000 0.749 175 L CB -0.463 41.734 42.059 0.231 0.000 0.907 175 L HN -0.080 nan 8.230 nan 0.000 0.439 176 R N -0.310 120.068 120.500 -0.202 0.000 2.096 176 R HA -0.289 4.052 4.340 0.000 0.000 0.240 176 R C 2.202 178.456 176.300 -0.077 0.000 1.139 176 R CA 2.046 58.027 56.100 -0.198 0.000 0.952 176 R CB -0.458 29.616 30.300 -0.377 0.000 0.854 176 R HN 0.467 nan 8.270 nan 0.000 0.436 177 E N 0.044 120.211 120.200 -0.056 0.000 2.086 177 E HA -0.188 4.163 4.350 0.000 0.000 0.200 177 E C 1.675 178.284 176.600 0.014 0.000 1.012 177 E CA 2.651 59.049 56.400 -0.004 0.000 0.812 177 E CB -0.470 29.239 29.700 0.016 0.000 0.743 177 E HN 0.446 nan 8.360 nan 0.000 0.453 178 T N 0.884 115.456 114.554 0.030 0.000 2.708 178 T HA -0.116 4.234 4.350 0.000 0.000 0.266 178 T C 1.824 176.541 174.700 0.027 0.000 1.037 178 T CA 1.565 63.698 62.100 0.056 0.000 1.146 178 T CB -0.339 68.595 68.868 0.110 0.000 0.865 178 T HN 0.164 nan 8.240 nan 0.000 0.435 179 L N 0.614 121.820 121.223 -0.028 0.000 2.265 179 L HA 0.041 4.382 4.340 0.000 0.000 0.215 179 L C 1.339 178.182 176.870 -0.047 0.000 1.117 179 L CA 0.720 55.506 54.840 -0.090 0.000 0.782 179 L CB -0.664 41.303 42.059 -0.154 0.000 0.914 179 L HN 0.255 nan 8.230 nan 0.000 0.441 180 L N 1.764 122.976 121.223 -0.017 0.000 2.922 180 L HA 0.135 4.475 4.340 0.000 0.000 0.244 180 L C -0.647 176.226 176.870 0.004 0.000 1.324 180 L CA -0.063 54.773 54.840 -0.006 0.000 1.172 180 L CB -0.950 41.111 42.059 0.003 0.000 1.545 180 L HN 0.346 nan 8.230 nan 0.000 0.438 181 D N -1.789 118.616 120.400 0.008 0.000 2.242 181 D HA 0.139 4.779 4.640 0.000 0.000 0.153 181 D C 0.152 176.470 176.300 0.031 0.000 0.952 181 D CA 0.166 54.176 54.000 0.018 0.000 1.009 181 D CB -0.055 40.757 40.800 0.020 0.000 4.090 181 D HN 0.200 nan 8.370 nan 0.000 0.505 182 G N 3.544 112.362 108.800 0.030 0.000 2.565 182 G HA2 -0.137 3.823 3.960 0.000 0.000 0.295 182 G HA3 -0.137 3.823 3.960 0.000 0.000 0.295 182 G C -0.033 174.905 174.900 0.063 0.000 1.165 182 G CA 2.040 47.164 45.100 0.041 0.000 0.977 182 G HN 2.080 nan 8.290 nan 0.000 0.546 183 D N -0.294 120.156 120.400 0.084 0.000 8.628 183 D HA -0.171 4.469 4.640 0.000 0.000 0.260 183 D C 0.206 176.588 176.300 0.137 0.000 2.259 183 D CA 1.038 55.118 54.000 0.133 0.000 1.986 183 D CB -0.511 40.429 40.800 0.234 0.000 0.929 183 D HN 1.030 nan 8.370 nan 0.000 0.691 184 I N 1.180 121.831 120.570 0.134 0.000 2.779 184 I HA 0.003 4.173 4.170 0.000 0.000 0.285 184 I C 1.625 177.845 176.117 0.173 0.000 1.134 184 I CA 0.430 61.792 61.300 0.102 0.000 1.398 184 I CB -0.378 37.642 38.000 0.033 0.000 1.404 184 I HN 0.784 nan 8.210 nan 0.000 0.587 185 E N 2.244 122.514 120.200 0.115 0.000 2.637 185 E HA -0.204 4.146 4.350 0.000 0.000 0.265 185 E C -0.953 175.716 176.600 0.115 0.000 1.073 185 E CA 0.264 56.737 56.400 0.122 0.000 0.778 185 E CB -0.881 28.919 29.700 0.166 0.000 1.362 185 E HN 0.432 nan 8.360 nan 0.000 0.413 186 L N 0.000 121.271 121.223 0.080 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.860 54.840 0.034 0.000 0.813 186 L CB 0.000 42.067 42.059 0.013 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502