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 1vql_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 0.000 177.379 177.584 -0.341 0.000 1.274 1 A CA 0.000 51.829 52.037 -0.347 0.000 0.836 1 A CB 0.000 18.694 19.000 -0.510 0.000 0.831 2 T N 0.326 114.557 114.554 -0.539 0.000 2.777 2 T HA 0.404 4.755 4.350 0.000 0.000 0.266 2 T C 1.036 175.688 174.700 -0.080 0.000 1.040 2 T CA 1.785 63.735 62.100 -0.250 0.000 1.141 2 T CB -0.169 68.586 68.868 -0.188 0.000 0.868 2 T HN 1.536 nan 8.240 nan 0.000 0.444 3 G N 0.008 108.806 108.800 -0.003 0.000 2.548 3 G HA2 0.446 4.407 3.960 0.000 0.000 0.301 3 G HA3 0.446 4.407 3.960 0.000 0.000 0.301 3 G C -2.438 172.507 174.900 0.076 0.000 1.349 3 G CA -0.849 44.272 45.100 0.036 0.000 0.792 3 G HN -0.196 nan 8.290 nan 0.000 0.481 4 P HA -0.042 nan 4.420 nan 0.000 0.218 4 P C 1.588 178.925 177.300 0.062 0.000 1.148 4 P CA 0.865 63.995 63.100 0.050 0.000 0.822 4 P CB 0.244 31.962 31.700 0.030 0.000 0.784 5 R N -2.132 118.409 120.500 0.069 0.000 2.297 5 R HA 0.026 4.367 4.340 0.000 0.000 0.197 5 R C 0.401 176.743 176.300 0.070 0.000 0.943 5 R CA -0.277 55.855 56.100 0.054 0.000 1.038 5 R CB -0.429 29.895 30.300 0.040 0.000 0.957 5 R HN 0.113 nan 8.270 nan 0.000 0.484 6 Y N 1.568 121.865 120.300 -0.004 0.000 2.511 6 Y HA 0.015 4.565 4.550 0.000 0.000 0.332 6 Y C -0.312 175.584 175.900 -0.007 0.000 1.177 6 Y CA 0.022 58.119 58.100 -0.004 0.000 1.422 6 Y CB 0.583 39.041 38.460 -0.003 0.000 1.271 6 Y HN -0.230 nan 8.280 nan 0.000 0.550 7 K N 5.241 125.241 120.400 -0.667 0.000 2.334 7 K HA 0.432 4.752 4.320 0.000 0.000 0.265 7 K C -1.911 174.411 176.600 -0.463 0.000 1.039 7 K CA -0.460 55.574 56.287 -0.422 0.000 0.920 7 K CB 0.355 32.670 32.500 -0.309 0.000 1.160 7 K HN 0.448 nan 8.250 nan 0.000 0.451 8 V N 7.286 127.117 119.914 -0.138 0.000 2.465 8 V HA 0.353 4.473 4.120 0.000 0.000 0.279 8 V C -1.860 174.209 176.094 -0.041 0.000 1.045 8 V CA -1.760 60.539 62.300 -0.001 0.000 0.938 8 V CB 1.003 32.892 31.823 0.110 0.000 0.986 8 V HN 0.800 nan 8.190 nan 0.000 0.467 9 P HA 0.168 nan 4.420 nan 0.000 0.270 9 P C 0.072 177.346 177.300 -0.044 0.000 1.223 9 P CA -0.244 62.830 63.100 -0.043 0.000 0.785 9 P CB 0.370 32.064 31.700 -0.010 0.000 0.923 10 M N 1.272 120.814 119.600 -0.096 0.000 2.252 10 M HA 0.007 4.487 4.480 0.000 0.000 0.321 10 M C 2.009 178.300 176.300 -0.015 0.000 1.070 10 M CA 0.466 55.702 55.300 -0.107 0.000 1.143 10 M CB 0.177 32.605 32.600 -0.286 0.000 1.498 10 M HN 0.406 nan 8.290 nan 0.000 0.445 11 R N 1.489 121.997 120.500 0.013 0.000 2.115 11 R HA -0.177 4.163 4.340 0.000 0.000 0.239 11 R C 1.803 178.153 176.300 0.083 0.000 1.133 11 R CA 2.016 58.143 56.100 0.046 0.000 0.935 11 R CB -0.068 30.259 30.300 0.044 0.000 0.853 11 R HN 0.589 nan 8.270 nan 0.000 0.433 12 R N -0.195 120.391 120.500 0.143 0.000 2.341 12 R HA -0.126 4.214 4.340 0.000 0.000 0.213 12 R C 2.081 178.503 176.300 0.203 0.000 1.082 12 R CA 0.798 57.005 56.100 0.179 0.000 1.017 12 R CB -0.115 30.323 30.300 0.230 0.000 0.860 12 R HN 0.106 nan 8.270 nan 0.000 0.473 13 R N 1.234 121.848 120.500 0.189 0.000 2.075 13 R HA 0.025 4.365 4.340 0.000 0.000 0.220 13 R C 2.017 178.371 176.300 0.088 0.000 1.118 13 R CA 1.167 57.358 56.100 0.153 0.000 0.986 13 R CB -0.047 30.312 30.300 0.098 0.000 0.884 13 R HN 0.072 nan 8.270 nan 0.000 0.439 14 R N 0.648 121.188 120.500 0.067 0.000 2.083 14 R HA -0.099 4.241 4.340 0.000 0.000 0.237 14 R C 1.897 178.228 176.300 0.052 0.000 1.137 14 R CA 1.848 57.980 56.100 0.055 0.000 0.951 14 R CB -0.526 29.804 30.300 0.050 0.000 0.851 14 R HN 0.372 nan 8.270 nan 0.000 0.434 15 E N 0.807 121.039 120.200 0.054 0.000 2.401 15 E HA -0.025 4.325 4.350 0.000 0.000 0.199 15 E C 0.463 177.088 176.600 0.041 0.000 1.023 15 E CA 0.445 56.871 56.400 0.044 0.000 0.859 15 E CB -0.025 29.701 29.700 0.043 0.000 0.780 15 E HN 0.428 nan 8.360 nan 0.000 0.523 16 A N 1.205 124.056 122.820 0.051 0.000 2.687 16 A HA -0.294 4.026 4.320 0.000 0.000 0.299 16 A C 1.049 178.651 177.584 0.029 0.000 1.497 16 A CA 1.269 53.332 52.037 0.044 0.000 0.751 16 A CB -1.726 17.294 19.000 0.034 0.000 1.048 16 A HN 0.392 nan 8.150 nan 0.000 0.464 17 R N -1.292 119.226 120.500 0.029 0.000 2.369 17 R HA 0.135 4.475 4.340 0.000 0.000 0.210 17 R C -0.096 176.183 176.300 -0.036 0.000 0.881 17 R CA 0.948 57.049 56.100 0.001 0.000 1.031 17 R CB 0.620 30.923 30.300 0.005 0.000 1.184 17 R HN 0.470 nan 8.270 nan 0.000 0.581 18 T N 0.954 115.480 114.554 -0.047 0.000 2.812 18 T HA 0.109 4.459 4.350 0.000 0.000 0.282 18 T C -1.290 173.310 174.700 -0.167 0.000 0.990 18 T CA -0.651 61.332 62.100 -0.195 0.000 0.960 18 T CB 2.149 70.742 68.868 -0.459 0.000 0.948 18 T HN -0.094 nan 8.240 nan 0.000 0.438 19 D N 2.016 122.329 120.400 -0.146 0.000 2.441 19 D HA 0.170 4.810 4.640 0.000 0.000 0.221 19 D C 0.422 176.671 176.300 -0.087 0.000 1.156 19 D CA -0.487 53.495 54.000 -0.029 0.000 0.896 19 D CB 0.217 41.018 40.800 0.002 0.000 1.028 19 D HN 0.484 nan 8.370 nan 0.000 0.509 20 Y N 1.892 122.195 120.300 0.006 0.000 2.274 20 Y HA -0.194 4.357 4.550 0.000 0.000 0.290 20 Y C 2.322 178.169 175.900 -0.088 0.000 1.145 20 Y CA 1.198 59.264 58.100 -0.057 0.000 1.203 20 Y CB -0.044 38.350 38.460 -0.111 0.000 0.984 20 Y HN 0.623 nan 8.280 nan 0.000 0.533 21 H N -0.574 118.570 119.070 0.124 0.000 2.357 21 H HA -0.183 4.373 4.556 0.000 0.000 0.301 21 H C 2.153 177.502 175.328 0.034 0.000 1.082 21 H CA 1.788 57.878 56.048 0.071 0.000 1.342 21 H CB -0.202 29.592 29.762 0.053 0.000 1.389 21 H HN 0.446 nan 8.280 nan 0.000 0.511 22 Q N 1.072 120.948 119.800 0.127 0.000 2.119 22 Q HA -0.147 4.194 4.340 0.000 0.000 0.201 22 Q C 2.474 178.483 176.000 0.014 0.000 0.972 22 Q CA 1.063 56.900 55.803 0.056 0.000 0.847 22 Q CB 0.155 28.910 28.738 0.028 0.000 0.903 22 Q HN 0.259 nan 8.270 nan 0.000 0.433 23 R N 0.005 120.488 120.500 -0.029 0.000 2.083 23 R HA -0.199 4.141 4.340 0.000 0.000 0.237 23 R C 2.315 178.604 176.300 -0.019 0.000 1.137 23 R CA 1.513 57.575 56.100 -0.064 0.000 0.951 23 R CB -0.459 29.739 30.300 -0.168 0.000 0.851 23 R HN 0.340 nan 8.270 nan 0.000 0.434 24 L N 1.226 122.453 121.223 0.006 0.000 1.989 24 L HA -0.164 4.176 4.340 0.000 0.000 0.211 24 L C 2.200 179.082 176.870 0.020 0.000 1.071 24 L CA 1.931 56.782 54.840 0.017 0.000 0.749 24 L CB -0.617 41.452 42.059 0.017 0.000 0.890 24 L HN 0.115 nan 8.230 nan 0.000 0.431 25 R N -1.251 119.268 120.500 0.032 0.000 2.139 25 R HA -0.182 4.158 4.340 0.000 0.000 0.243 25 R C 2.084 178.395 176.300 0.019 0.000 1.145 25 R CA 1.363 57.481 56.100 0.031 0.000 0.976 25 R CB -0.515 29.809 30.300 0.041 0.000 0.866 25 R HN 0.279 nan 8.270 nan 0.000 0.449 26 L N 0.334 121.564 121.223 0.012 0.000 2.005 26 L HA -0.105 4.235 4.340 0.000 0.000 0.207 26 L C 1.923 178.795 176.870 0.003 0.000 1.072 26 L CA 1.671 56.514 54.840 0.005 0.000 0.744 26 L CB -0.686 41.369 42.059 -0.007 0.000 0.895 26 L HN 0.198 nan 8.230 nan 0.000 0.433 27 L N -0.971 120.252 121.223 0.001 0.000 2.265 27 L HA -0.219 4.122 4.340 0.000 0.000 0.215 27 L C 2.234 179.107 176.870 0.005 0.000 1.117 27 L CA 0.841 55.682 54.840 0.001 0.000 0.782 27 L CB -0.559 41.501 42.059 0.002 0.000 0.914 27 L HN 0.265 nan 8.230 nan 0.000 0.441 28 K N 0.068 120.473 120.400 0.008 0.000 2.442 28 K HA -0.102 4.219 4.320 0.000 0.000 0.198 28 K C 2.239 178.842 176.600 0.006 0.000 1.042 28 K CA 1.315 57.607 56.287 0.008 0.000 0.958 28 K CB -0.065 32.442 32.500 0.012 0.000 0.766 28 K HN 0.410 nan 8.250 nan 0.000 0.474 29 S N -0.490 115.213 115.700 0.006 0.000 2.428 29 S HA -0.019 4.451 4.470 0.000 0.000 0.230 29 S C 1.741 176.342 174.600 0.003 0.000 1.014 29 S CA 0.776 58.978 58.200 0.004 0.000 0.957 29 S CB -0.190 63.013 63.200 0.005 0.000 0.784 29 S HN 0.438 nan 8.310 nan 0.000 0.499 30 G N 1.042 109.844 108.800 0.002 0.000 2.205 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 30 G C 0.085 174.986 174.900 0.000 0.000 0.980 30 G CA 0.601 45.702 45.100 0.001 0.000 0.632 30 G HN 0.620 nan 8.290 nan 0.000 0.533 31 K N 0.769 121.170 120.400 0.001 0.000 2.109 31 K HA 0.543 4.863 4.320 0.000 0.000 0.243 31 K C -2.350 174.249 176.600 -0.001 0.000 1.006 31 K CA -1.892 54.395 56.287 0.000 0.000 0.917 31 K CB 0.849 33.350 32.500 0.002 0.000 1.081 31 K HN 0.016 nan 8.250 nan 0.000 0.468 32 P HA 0.164 nan 4.420 nan 0.000 0.274 32 P C -1.032 176.264 177.300 -0.006 0.000 1.246 32 P CA -0.304 62.793 63.100 -0.006 0.000 0.795 32 P CB 0.627 32.322 31.700 -0.008 0.000 1.006 33 R N 1.001 121.495 120.500 -0.010 0.000 2.393 33 R HA 0.441 4.781 4.340 0.000 0.000 0.310 33 R C -0.710 175.582 176.300 -0.014 0.000 0.968 33 R CA -1.015 55.078 56.100 -0.010 0.000 0.867 33 R CB 0.880 31.171 30.300 -0.016 0.000 1.124 33 R HN 0.339 nan 8.270 nan 0.000 0.450 34 L N 4.604 125.820 121.223 -0.011 0.000 2.328 34 L HA 0.205 4.545 4.340 0.000 0.000 0.280 34 L C -0.800 176.058 176.870 -0.020 0.000 1.111 34 L CA -0.209 54.621 54.840 -0.018 0.000 0.909 34 L CB 1.012 43.063 42.059 -0.013 0.000 1.277 34 L HN 0.319 nan 8.230 nan 0.000 0.433 35 V N 5.695 125.592 119.914 -0.028 0.000 2.397 35 V HA 0.399 4.519 4.120 0.000 0.000 0.262 35 V C 0.889 176.957 176.094 -0.043 0.000 1.047 35 V CA 0.085 62.364 62.300 -0.035 0.000 1.003 35 V CB 0.170 31.971 31.823 -0.037 0.000 1.037 35 V HN 0.891 nan 8.190 nan 0.000 0.480 36 A N 7.729 130.523 122.820 -0.044 0.000 2.249 36 A HA 0.830 5.150 4.320 0.000 0.000 0.314 36 A C 0.027 177.572 177.584 -0.064 0.000 1.290 36 A CA -0.631 51.373 52.037 -0.055 0.000 0.893 36 A CB 0.422 19.393 19.000 -0.049 0.000 1.165 36 A HN 0.656 nan 8.150 nan 0.000 0.530 37 R N 1.212 121.670 120.500 -0.070 0.000 2.912 37 R HA 0.716 5.057 4.340 0.000 0.000 0.262 37 R C -1.011 175.246 176.300 -0.072 0.000 1.057 37 R CA -0.633 55.427 56.100 -0.067 0.000 0.981 37 R CB 1.966 32.231 30.300 -0.058 0.000 1.201 37 R HN 0.898 nan 8.270 nan 0.000 0.484 38 K N -1.402 118.965 120.400 -0.056 0.000 2.557 38 K HA 0.530 4.850 4.320 0.000 0.000 0.261 38 K C -0.865 175.722 176.600 -0.021 0.000 0.932 38 K CA -0.731 55.529 56.287 -0.045 0.000 0.829 38 K CB 2.129 34.603 32.500 -0.043 0.000 1.358 38 K HN 0.421 nan 8.250 nan 0.000 0.430 39 S N 0.155 115.854 115.700 -0.002 0.000 2.759 39 S HA 0.299 4.769 4.470 0.000 0.000 0.310 39 S C 0.337 174.938 174.600 0.002 0.000 1.123 39 S CA -0.745 57.465 58.200 0.017 0.000 0.959 39 S CB 1.043 64.282 63.200 0.065 0.000 1.172 39 S HN 0.690 nan 8.310 nan 0.000 0.539 40 N N 1.128 119.828 118.700 -0.000 0.000 2.166 40 N HA -0.019 4.721 4.740 0.000 0.000 0.186 40 N C 1.076 176.558 175.510 -0.046 0.000 1.019 40 N CA 1.358 54.400 53.050 -0.014 0.000 0.856 40 N CB -0.149 38.334 38.487 -0.007 0.000 0.993 40 N HN 0.522 nan 8.380 nan 0.000 0.426 41 K N -1.264 119.078 120.400 -0.096 0.000 2.365 41 K HA 0.127 4.448 4.320 0.000 0.000 0.195 41 K C 0.171 176.525 176.600 -0.411 0.000 1.079 41 K CA 0.299 56.428 56.287 -0.263 0.000 0.979 41 K CB 0.561 32.837 32.500 -0.373 0.000 0.929 41 K HN 0.203 nan 8.250 nan 0.000 0.523 42 H N -0.646 118.443 119.070 0.032 0.000 2.864 42 H HA 0.457 5.013 4.556 0.000 0.000 0.354 42 H C -0.954 174.315 175.328 -0.099 0.000 1.208 42 H CA -0.811 55.234 56.048 -0.004 0.000 1.191 42 H CB 1.992 31.801 29.762 0.079 0.000 1.889 42 H HN -0.297 nan 8.280 nan 0.000 0.574 43 V N 1.225 121.124 119.914 -0.026 0.000 2.709 43 V HA 0.373 4.493 4.120 0.000 0.000 0.308 43 V C -0.388 175.541 176.094 -0.274 0.000 1.062 43 V CA -0.751 61.478 62.300 -0.118 0.000 0.901 43 V CB 2.689 34.476 31.823 -0.059 0.000 1.003 43 V HN 0.675 nan 8.190 nan 0.000 0.425 44 R N 3.817 124.172 120.500 -0.240 0.000 2.532 44 R HA 0.838 5.178 4.340 0.000 0.000 0.297 44 R C -0.988 175.233 176.300 -0.131 0.000 0.984 44 R CA -0.289 55.663 56.100 -0.246 0.000 0.884 44 R CB 1.812 31.948 30.300 -0.273 0.000 1.182 44 R HN 0.826 nan 8.270 nan 0.000 0.442 45 A N 4.281 127.037 122.820 -0.107 0.000 2.303 45 A HA 0.497 4.817 4.320 0.000 0.000 0.320 45 A C -1.029 176.519 177.584 -0.060 0.000 1.192 45 A CA -0.635 51.355 52.037 -0.079 0.000 0.821 45 A CB 1.380 20.328 19.000 -0.086 0.000 1.188 45 A HN 0.801 nan 8.150 nan 0.000 0.492 46 Q N 1.388 121.159 119.800 -0.048 0.000 2.397 46 Q HA 0.496 4.837 4.340 0.000 0.000 0.275 46 Q C -1.417 174.564 176.000 -0.032 0.000 1.090 46 Q CA -0.832 54.950 55.803 -0.035 0.000 0.809 46 Q CB 2.583 31.304 28.738 -0.028 0.000 1.362 46 Q HN 0.547 nan 8.270 nan 0.000 0.431 47 L N 3.017 124.224 121.223 -0.027 0.000 2.283 47 L HA 0.445 4.785 4.340 0.000 0.000 0.281 47 L C -0.801 176.057 176.870 -0.019 0.000 1.033 47 L CA -0.353 54.473 54.840 -0.024 0.000 0.848 47 L CB 1.091 43.136 42.059 -0.024 0.000 1.226 47 L HN 0.458 nan 8.230 nan 0.000 0.429 48 V N 2.600 122.503 119.914 -0.018 0.000 2.532 48 V HA 0.556 4.676 4.120 0.000 0.000 0.295 48 V C 0.471 176.557 176.094 -0.013 0.000 1.041 48 V CA -0.417 61.873 62.300 -0.016 0.000 0.926 48 V CB 2.027 33.839 31.823 -0.019 0.000 0.992 48 V HN 0.722 nan 8.190 nan 0.000 0.457 49 T N 3.436 117.984 114.554 -0.010 0.000 2.924 49 T HA 0.608 4.959 4.350 0.000 0.000 0.291 49 T C -0.865 173.832 174.700 -0.006 0.000 1.045 49 T CA -0.462 61.634 62.100 -0.007 0.000 1.015 49 T CB 1.382 70.246 68.868 -0.006 0.000 1.103 49 T HN 0.395 nan 8.240 nan 0.000 0.496 50 L N 2.805 124.026 121.223 -0.004 0.000 2.380 50 L HA 0.670 5.010 4.340 0.000 0.000 0.273 50 L C 0.625 177.496 176.870 0.001 0.000 1.138 50 L CA 0.672 55.512 54.840 -0.001 0.000 0.832 50 L CB 0.660 42.719 42.059 0.001 0.000 1.124 50 L HN 0.792 nan 8.230 nan 0.000 0.454 51 G N 3.475 112.277 108.800 0.002 0.000 2.642 51 G HA2 0.540 4.500 3.960 0.000 0.000 0.293 51 G HA3 0.540 4.500 3.960 0.000 0.000 0.293 51 G C -2.280 172.623 174.900 0.005 0.000 1.341 51 G CA -0.794 44.308 45.100 0.003 0.000 0.916 51 G HN 0.487 nan 8.290 nan 0.000 0.474 52 P HA -0.067 nan 4.420 nan 0.000 0.215 52 P C 1.021 178.325 177.300 0.006 0.000 1.153 52 P CA 1.027 64.130 63.100 0.005 0.000 0.853 52 P CB 0.351 32.053 31.700 0.003 0.000 0.788 53 N N -1.307 117.397 118.700 0.007 0.000 2.187 53 N HA 0.273 5.014 4.740 0.000 0.000 0.212 53 N C 0.759 176.276 175.510 0.010 0.000 1.152 53 N CA 0.619 53.674 53.050 0.008 0.000 0.872 53 N CB 1.452 39.943 38.487 0.006 0.000 1.025 53 N HN 0.154 nan 8.380 nan 0.000 0.514 54 G N 0.088 108.894 108.800 0.011 0.000 2.368 54 G HA2 -0.077 3.883 3.960 0.000 0.000 0.302 54 G HA3 -0.077 3.883 3.960 0.000 0.000 0.302 54 G C -1.833 173.071 174.900 0.007 0.000 1.329 54 G CA -0.846 44.262 45.100 0.012 0.000 0.935 54 G HN -0.091 nan 8.290 nan 0.000 0.590 55 D N 0.211 120.613 120.400 0.004 0.000 2.361 55 D HA 0.399 5.039 4.640 0.000 0.000 0.239 55 D C -0.488 175.811 176.300 -0.002 0.000 1.200 55 D CA 0.512 54.511 54.000 -0.002 0.000 0.915 55 D CB 0.870 41.665 40.800 -0.008 0.000 1.170 55 D HN 0.282 nan 8.370 nan 0.000 0.444 56 D N 0.368 120.766 120.400 -0.004 0.000 2.549 56 D HA 0.172 4.812 4.640 0.000 0.000 0.251 56 D C -0.661 175.635 176.300 -0.006 0.000 1.153 56 D CA -0.332 53.666 54.000 -0.004 0.000 0.861 56 D CB 1.496 42.294 40.800 -0.003 0.000 1.207 56 D HN 0.028 nan 8.370 nan 0.000 0.543 57 T N 2.994 117.544 114.554 -0.006 0.000 2.749 57 T HA 0.121 4.472 4.350 0.000 0.000 0.295 57 T C 1.496 176.191 174.700 -0.008 0.000 0.936 57 T CA -0.361 61.734 62.100 -0.008 0.000 1.060 57 T CB 1.091 69.955 68.868 -0.007 0.000 0.904 57 T HN 0.115 nan 8.240 nan 0.000 0.500 58 L N 2.646 123.864 121.223 -0.010 0.000 2.249 58 L HA 0.478 4.818 4.340 0.000 0.000 0.207 58 L C 1.185 178.049 176.870 -0.010 0.000 1.090 58 L CA 0.809 55.644 54.840 -0.009 0.000 0.802 58 L CB -0.506 41.547 42.059 -0.010 0.000 0.947 58 L HN 0.789 nan 8.230 nan 0.000 0.453 59 A N -1.903 120.909 122.820 -0.014 0.000 2.602 59 A HA 0.829 5.149 4.320 0.000 0.000 0.290 59 A C -0.836 176.736 177.584 -0.019 0.000 1.114 59 A CA 0.209 52.236 52.037 -0.016 0.000 0.683 59 A CB 1.406 20.393 19.000 -0.022 0.000 1.281 59 A HN 0.050 nan 8.150 nan 0.000 0.416 60 S N -1.214 114.474 115.700 -0.020 0.000 2.627 60 S HA 0.888 5.358 4.470 0.000 0.000 0.268 60 S C -0.821 173.766 174.600 -0.023 0.000 1.130 60 S CA -0.105 58.081 58.200 -0.022 0.000 0.819 60 S CB 0.792 63.987 63.200 -0.009 0.000 1.100 60 S HN 2.613 nan 8.310 nan 0.000 0.465 61 A N 1.069 123.872 122.820 -0.028 0.000 2.547 61 A HA 0.812 5.132 4.320 0.000 0.000 0.297 61 A C -1.464 176.117 177.584 -0.004 0.000 1.056 61 A CA -0.508 51.513 52.037 -0.026 0.000 0.688 61 A CB 1.442 20.394 19.000 -0.080 0.000 1.282 61 A HN 1.041 nan 8.150 nan 0.000 0.400 62 H N 1.159 120.182 119.070 -0.079 0.000 2.622 62 H HA 0.460 5.016 4.556 0.000 0.000 0.363 62 H C 1.245 176.514 175.328 -0.099 0.000 1.151 62 H CA 0.260 56.254 56.048 -0.090 0.000 1.184 62 H CB 2.447 32.142 29.762 -0.111 0.000 1.643 62 H HN 0.767 nan 8.280 nan 0.000 0.531 63 S N 2.001 117.718 115.700 0.030 0.000 2.419 63 S HA -0.205 4.265 4.470 0.000 0.000 0.233 63 S C 2.018 176.721 174.600 0.172 0.000 1.016 63 S CA 1.306 59.555 58.200 0.082 0.000 0.974 63 S CB -0.350 62.930 63.200 0.133 0.000 0.786 63 S HN 0.629 nan 8.310 nan 0.000 0.492 64 S N 3.538 119.381 115.700 0.238 0.000 2.348 64 S HA -0.192 4.278 4.470 0.000 0.000 0.221 64 S C 1.446 176.065 174.600 0.031 0.000 1.033 64 S CA 1.183 59.372 58.200 -0.019 0.000 1.010 64 S CB -1.089 61.846 63.200 -0.443 0.000 0.891 64 S HN 0.766 nan 8.310 nan 0.000 0.442 65 D N 1.157 121.573 120.400 0.026 0.000 2.348 65 D HA 0.028 4.668 4.640 0.000 0.000 0.248 65 D C 1.431 177.830 176.300 0.165 0.000 1.142 65 D CA 0.014 54.064 54.000 0.083 0.000 0.904 65 D CB -0.077 40.774 40.800 0.084 0.000 0.901 65 D HN 0.336 nan 8.370 nan 0.000 0.523 66 L N 1.225 122.507 121.223 0.097 0.000 2.162 66 L HA 0.100 4.440 4.340 0.000 0.000 0.205 66 L C 2.477 179.490 176.870 0.239 0.000 1.086 66 L CA 1.041 55.902 54.840 0.036 0.000 0.778 66 L CB -0.710 41.205 42.059 -0.241 0.000 0.928 66 L HN 0.077 nan 8.230 nan 0.000 0.446 67 A N -0.690 122.286 122.820 0.260 0.000 1.948 67 A HA -0.308 4.012 4.320 0.000 0.000 0.220 67 A C 2.209 179.923 177.584 0.217 0.000 1.177 67 A CA 1.809 54.013 52.037 0.278 0.000 0.636 67 A CB -0.808 18.308 19.000 0.193 0.000 0.815 67 A HN 0.592 nan 8.150 nan 0.000 0.449 68 E N -1.779 118.525 120.200 0.174 0.000 2.394 68 E HA -0.234 4.116 4.350 0.000 0.000 0.202 68 E C 0.305 176.780 176.600 -0.208 0.000 1.029 68 E CA 1.305 57.698 56.400 -0.013 0.000 0.855 68 E CB -0.152 29.522 29.700 -0.044 0.000 0.770 68 E HN 0.811 nan 8.360 nan 0.000 0.527 69 Y N -1.415 118.929 120.300 0.073 0.000 2.588 69 Y HA 0.365 4.915 4.550 0.000 0.000 0.247 69 Y C 0.693 176.670 175.900 0.130 0.000 1.157 69 Y CA 0.064 58.209 58.100 0.075 0.000 1.215 69 Y CB 1.718 40.201 38.460 0.039 0.000 1.245 69 Y HN 0.076 nan 8.280 nan 0.000 0.534 70 G N 0.051 109.027 108.800 0.292 0.000 2.797 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.192 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.192 70 G C -0.909 174.243 174.900 0.420 0.000 1.101 70 G CA -0.714 44.577 45.100 0.319 0.000 0.930 70 G HN 0.256 nan 8.290 nan 0.000 0.512 71 W N 1.503 122.858 121.300 0.092 0.000 2.647 71 W HA 0.590 5.251 4.660 0.000 0.000 0.328 71 W C 0.048 176.575 176.519 0.014 0.000 1.018 71 W CA -0.661 56.662 57.345 -0.037 0.000 1.245 71 W CB 1.740 31.152 29.460 -0.079 0.000 1.356 71 W HN 0.326 nan 8.180 nan 0.000 0.443 72 E N 3.382 123.416 120.200 -0.277 0.000 2.526 72 E HA 0.225 4.575 4.350 0.000 0.000 0.208 72 E C 0.508 176.621 176.600 -0.811 0.000 0.997 72 E CA 0.122 56.371 56.400 -0.250 0.000 0.961 72 E CB 0.724 30.502 29.700 0.131 0.000 1.030 72 E HN 0.348 nan 8.360 nan 0.000 0.483 73 A N 1.826 123.712 122.820 -1.557 0.000 2.259 73 A HA 0.488 4.808 4.320 0.000 0.000 0.278 73 A C -2.340 174.839 177.584 -0.675 0.000 1.107 73 A CA -1.145 49.921 52.037 -1.618 0.000 0.828 73 A CB -0.074 17.874 19.000 -1.754 0.000 1.111 73 A HN 0.026 nan 8.150 nan 0.000 0.498 74 P HA 0.162 nan 4.420 nan 0.000 0.271 74 P C 0.325 177.674 177.300 0.083 0.000 1.233 74 P CA 0.417 63.384 63.100 -0.222 0.000 0.789 74 P CB 0.385 31.926 31.700 -0.266 0.000 0.951 75 T N -3.409 111.194 114.554 0.080 0.000 3.296 75 T HA 0.417 4.767 4.350 0.000 0.000 0.285 75 T C 0.791 175.539 174.700 0.080 0.000 1.014 75 T CA -0.295 61.909 62.100 0.174 0.000 0.920 75 T CB -0.612 68.441 68.868 0.307 0.000 1.143 75 T HN 0.450 nan 8.240 nan 0.000 0.522 76 G N 1.757 110.584 108.800 0.044 0.000 4.543 76 G HA2 0.436 4.396 3.960 0.000 0.000 0.286 76 G HA3 0.436 4.396 3.960 0.000 0.000 0.286 76 G C -0.338 174.603 174.900 0.069 0.000 1.112 76 G CA -0.831 44.284 45.100 0.026 0.000 0.870 76 G HN 0.594 nan 8.290 nan 0.000 0.540 77 N N -1.564 117.203 118.700 0.112 0.000 2.966 77 N HA 0.470 5.210 4.740 0.000 0.000 0.314 77 N C 1.338 176.931 175.510 0.139 0.000 1.397 77 N CA -1.057 52.080 53.050 0.144 0.000 0.776 77 N CB 0.716 39.316 38.487 0.189 0.000 1.576 77 N HN -0.250 nan 8.380 nan 0.000 0.592 78 M N -0.766 118.932 119.600 0.162 0.000 2.065 78 M HA -0.030 4.450 4.480 0.000 0.000 0.259 78 M C -0.885 175.474 176.300 0.098 0.000 1.069 78 M CA 1.937 57.304 55.300 0.112 0.000 1.110 78 M CB -2.321 30.328 32.600 0.082 0.000 1.328 78 M HN 0.485 nan 8.290 nan 0.000 0.405 79 P HA -0.111 nan 4.420 nan 0.000 0.215 79 P C 1.908 179.321 177.300 0.187 0.000 1.153 79 P CA 1.604 64.763 63.100 0.098 0.000 0.853 79 P CB -0.097 31.752 31.700 0.247 0.000 0.788 80 S N -0.836 114.945 115.700 0.135 0.000 2.353 80 S HA -0.205 4.266 4.470 0.000 0.000 0.222 80 S C 1.996 176.578 174.600 -0.031 0.000 1.035 80 S CA 1.590 59.767 58.200 -0.038 0.000 1.025 80 S CB -1.156 62.098 63.200 0.090 0.000 0.902 80 S HN 0.067 nan 8.310 nan 0.000 0.440 81 A N 0.327 123.175 122.820 0.047 0.000 1.865 81 A HA -0.113 4.207 4.320 0.000 0.000 0.217 81 A C 2.055 179.678 177.584 0.064 0.000 1.191 81 A CA 1.946 54.005 52.037 0.037 0.000 0.623 81 A CB -1.436 17.596 19.000 0.054 0.000 0.826 81 A HN 0.797 nan 8.150 nan 0.000 0.444 82 Y N 0.551 120.876 120.300 0.042 0.000 2.070 82 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 82 Y C 2.040 177.975 175.900 0.058 0.000 1.148 82 Y CA 2.155 60.317 58.100 0.103 0.000 1.125 82 Y CB -0.431 38.165 38.460 0.227 0.000 0.975 82 Y HN 0.214 nan 8.280 nan 0.000 0.492 83 L N -0.531 120.836 121.223 0.241 0.000 2.081 83 L HA -0.287 4.053 4.340 0.000 0.000 0.212 83 L C 2.352 179.093 176.870 -0.215 0.000 1.080 83 L CA 1.912 56.725 54.840 -0.045 0.000 0.754 83 L CB -0.994 40.930 42.059 -0.225 0.000 0.893 83 L HN 0.290 nan 8.230 nan 0.000 0.433 84 T N -0.468 113.974 114.554 -0.187 0.000 2.777 84 T HA -0.113 4.237 4.350 0.000 0.000 0.266 84 T C 1.863 176.456 174.700 -0.178 0.000 1.040 84 T CA 1.295 63.286 62.100 -0.180 0.000 1.141 84 T CB -0.506 68.278 68.868 -0.138 0.000 0.868 84 T HN 0.577 nan 8.240 nan 0.000 0.444 85 G N 1.566 110.252 108.800 -0.190 0.000 2.421 85 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 85 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 85 G C 1.528 176.286 174.900 -0.236 0.000 1.171 85 G CA 0.824 45.807 45.100 -0.196 0.000 0.775 85 G HN 0.424 nan 8.290 nan 0.000 0.543 86 L N 0.183 121.204 121.223 -0.337 0.000 2.042 86 L HA -0.006 4.334 4.340 0.000 0.000 0.210 86 L C 2.524 179.265 176.870 -0.216 0.000 1.076 86 L CA 1.719 56.376 54.840 -0.304 0.000 0.749 86 L CB -0.592 41.254 42.059 -0.356 0.000 0.893 86 L HN 0.201 nan 8.230 nan 0.000 0.432 87 L N 0.015 121.100 121.223 -0.230 0.000 1.994 87 L HA -0.084 4.256 4.340 0.000 0.000 0.208 87 L C 2.545 179.320 176.870 -0.158 0.000 1.071 87 L CA 2.206 56.910 54.840 -0.227 0.000 0.745 87 L CB -1.345 40.545 42.059 -0.282 0.000 0.892 87 L HN 0.300 nan 8.230 nan 0.000 0.431 88 A N -0.519 122.217 122.820 -0.139 0.000 1.908 88 A HA -0.101 4.219 4.320 0.000 0.000 0.218 88 A C 2.344 179.875 177.584 -0.090 0.000 1.181 88 A CA 1.727 53.705 52.037 -0.098 0.000 0.627 88 A CB -1.641 17.304 19.000 -0.091 0.000 0.818 88 A HN 0.557 nan 8.150 nan 0.000 0.445 89 G N -0.071 108.664 108.800 -0.109 0.000 2.459 89 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 89 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 89 G C 1.564 176.417 174.900 -0.078 0.000 1.183 89 G CA 1.081 46.125 45.100 -0.093 0.000 0.776 89 G HN 0.435 nan 8.290 nan 0.000 0.552 90 L N -0.125 121.044 121.223 -0.090 0.000 2.013 90 L HA -0.156 4.184 4.340 0.000 0.000 0.212 90 L C 3.196 180.036 176.870 -0.050 0.000 1.073 90 L CA 1.487 56.285 54.840 -0.070 0.000 0.753 90 L CB -0.371 41.638 42.059 -0.084 0.000 0.890 90 L HN 0.186 nan 8.230 nan 0.000 0.432 91 R N -0.351 120.117 120.500 -0.054 0.000 2.115 91 R HA -0.101 4.239 4.340 0.000 0.000 0.230 91 R C 2.422 178.705 176.300 -0.028 0.000 1.111 91 R CA 1.071 57.151 56.100 -0.033 0.000 0.976 91 R CB -0.439 29.842 30.300 -0.031 0.000 0.870 91 R HN 0.375 nan 8.270 nan 0.000 0.445 92 A N 1.170 123.968 122.820 -0.037 0.000 1.877 92 A HA -0.185 4.135 4.320 0.000 0.000 0.216 92 A C 2.055 179.624 177.584 -0.025 0.000 1.186 92 A CA 1.078 53.096 52.037 -0.030 0.000 0.620 92 A CB -0.310 18.668 19.000 -0.037 0.000 0.822 92 A HN 0.193 nan 8.150 nan 0.000 0.443 93 Q N -0.547 119.237 119.800 -0.028 0.000 2.135 93 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 93 Q C 1.950 177.941 176.000 -0.015 0.000 0.981 93 Q CA 1.366 57.156 55.803 -0.022 0.000 0.856 93 Q CB -0.323 28.400 28.738 -0.024 0.000 0.902 93 Q HN 0.628 nan 8.270 nan 0.000 0.425 94 E N 0.541 120.733 120.200 -0.015 0.000 2.058 94 E HA -0.118 4.232 4.350 0.000 0.000 0.194 94 E C 1.583 178.178 176.600 -0.007 0.000 0.997 94 E CA 1.170 57.566 56.400 -0.008 0.000 0.801 94 E CB -0.150 29.547 29.700 -0.006 0.000 0.746 94 E HN 0.296 nan 8.360 nan 0.000 0.450 95 A N -0.417 122.398 122.820 -0.009 0.000 2.255 95 A HA 0.225 4.545 4.320 0.000 0.000 0.206 95 A C 1.568 179.147 177.584 -0.007 0.000 1.193 95 A CA 1.221 53.254 52.037 -0.007 0.000 0.794 95 A CB -0.424 18.571 19.000 -0.008 0.000 0.794 95 A HN 0.314 nan 8.150 nan 0.000 0.481 96 G N -1.936 106.859 108.800 -0.008 0.000 2.176 96 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 96 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 96 G C 0.224 175.119 174.900 -0.008 0.000 0.979 96 G CA 0.099 45.195 45.100 -0.007 0.000 0.641 96 G HN 0.751 nan 8.290 nan 0.000 0.530 97 V N 0.771 120.678 119.914 -0.011 0.000 2.555 97 V HA 0.383 4.503 4.120 0.000 0.000 0.286 97 V C 1.150 177.236 176.094 -0.013 0.000 1.044 97 V CA 0.877 63.170 62.300 -0.012 0.000 1.026 97 V CB 1.467 33.281 31.823 -0.015 0.000 0.981 97 V HN 0.446 nan 8.190 nan 0.000 0.480 98 E N 2.520 122.714 120.200 -0.010 0.000 2.571 98 E HA 0.159 4.509 4.350 0.000 0.000 0.222 98 E C 0.122 176.718 176.600 -0.008 0.000 0.904 98 E CA 0.036 56.430 56.400 -0.010 0.000 1.157 98 E CB 1.036 30.732 29.700 -0.007 0.000 1.158 98 E HN 0.931 nan 8.360 nan 0.000 0.540 99 E N 0.187 120.384 120.200 -0.006 0.000 2.390 99 E HA 0.770 5.120 4.350 0.000 0.000 0.277 99 E C -1.268 175.331 176.600 -0.001 0.000 0.939 99 E CA -1.100 55.299 56.400 -0.001 0.000 0.769 99 E CB 2.367 32.069 29.700 0.003 0.000 1.251 99 E HN -0.004 nan 8.360 nan 0.000 0.450 100 A N 1.064 123.886 122.820 0.004 0.000 2.599 100 A HA 0.647 4.968 4.320 0.000 0.000 0.290 100 A C -1.593 176.000 177.584 0.015 0.000 1.101 100 A CA -0.701 51.339 52.037 0.004 0.000 0.674 100 A CB 1.920 20.918 19.000 -0.004 0.000 1.277 100 A HN 0.340 nan 8.150 nan 0.000 0.419 101 V N 1.113 121.035 119.914 0.014 0.000 2.487 101 V HA 0.420 4.540 4.120 0.000 0.000 0.298 101 V C -0.500 175.609 176.094 0.025 0.000 1.028 101 V CA -0.515 61.798 62.300 0.023 0.000 0.860 101 V CB 1.440 33.272 31.823 0.016 0.000 0.991 101 V HN 0.877 nan 8.190 nan 0.000 0.427 102 L N 4.809 126.059 121.223 0.046 0.000 2.477 102 L HA 0.330 4.670 4.340 0.000 0.000 0.272 102 L C -0.012 176.882 176.870 0.039 0.000 1.157 102 L CA 0.766 55.639 54.840 0.054 0.000 0.889 102 L CB 0.340 42.464 42.059 0.108 0.000 1.158 102 L HN 0.714 nan 8.230 nan 0.000 0.473 103 D N 5.636 126.044 120.400 0.013 0.000 2.441 103 D HA 0.148 4.788 4.640 0.000 0.000 0.231 103 D C 0.599 176.887 176.300 -0.020 0.000 1.073 103 D CA -0.375 53.622 54.000 -0.006 0.000 0.850 103 D CB 0.782 41.569 40.800 -0.021 0.000 1.062 103 D HN 0.648 nan 8.370 nan 0.000 0.524 104 I N 1.204 121.759 120.570 -0.025 0.000 3.855 104 I HA 0.391 4.561 4.170 0.000 0.000 0.327 104 I C 1.097 177.176 176.117 -0.062 0.000 1.359 104 I CA -0.302 60.962 61.300 -0.059 0.000 1.142 104 I CB -0.122 37.817 38.000 -0.101 0.000 1.041 104 I HN 0.414 nan 8.210 nan 0.000 0.403 105 G N 2.903 111.672 108.800 -0.052 0.000 2.652 105 G HA2 -0.343 3.617 3.960 0.000 0.000 0.318 105 G HA3 -0.343 3.617 3.960 0.000 0.000 0.318 105 G C 0.389 175.260 174.900 -0.048 0.000 1.295 105 G CA 0.664 45.731 45.100 -0.055 0.000 0.999 105 G HN 0.427 nan 8.290 nan 0.000 0.548 106 L N 1.438 122.634 121.223 -0.045 0.000 2.645 106 L HA 0.228 4.568 4.340 0.000 0.000 0.234 106 L C 0.901 177.745 176.870 -0.044 0.000 1.165 106 L CA -0.195 54.624 54.840 -0.035 0.000 0.944 106 L CB -0.702 41.343 42.059 -0.024 0.000 1.149 106 L HN 0.305 nan 8.230 nan 0.000 0.446 107 N N -0.800 117.862 118.700 -0.064 0.000 2.463 107 N HA 0.205 4.945 4.740 0.000 0.000 0.270 107 N C -0.202 175.250 175.510 -0.096 0.000 1.205 107 N CA -0.084 52.915 53.050 -0.085 0.000 0.974 107 N CB 0.929 39.346 38.487 -0.116 0.000 1.197 107 N HN -0.086 nan 8.380 nan 0.000 0.504 108 S N 0.986 116.622 115.700 -0.105 0.000 2.554 108 S HA 0.287 4.757 4.470 0.000 0.000 0.278 108 S C -2.041 172.461 174.600 -0.164 0.000 1.242 108 S CA -0.974 57.169 58.200 -0.094 0.000 1.051 108 S CB 1.262 64.427 63.200 -0.058 0.000 0.986 108 S HN 0.439 nan 8.310 nan 0.000 0.502 109 P HA 0.080 nan 4.420 nan 0.000 0.285 109 P C -0.399 176.965 177.300 0.107 0.000 1.521 109 P CA 0.042 63.121 63.100 -0.036 0.000 0.792 109 P CB -0.851 30.952 31.700 0.172 0.000 1.613 110 T N 2.432 116.970 114.554 -0.027 0.000 2.871 110 T HA 0.065 4.415 4.350 0.000 0.000 0.296 110 T C -2.227 172.612 174.700 0.232 0.000 0.998 110 T CA -0.689 61.451 62.100 0.068 0.000 1.162 110 T CB -0.401 68.463 68.868 -0.006 0.000 0.947 110 T HN 0.052 nan 8.240 nan 0.000 0.536 111 P HA 0.202 nan 4.420 nan 0.000 0.264 111 P C 1.048 178.469 177.300 0.201 0.000 1.193 111 P CA 0.735 63.985 63.100 0.250 0.000 0.763 111 P CB 0.283 32.048 31.700 0.109 0.000 0.810 112 G N 1.744 110.698 108.800 0.257 0.000 2.162 112 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 112 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 112 G C 0.581 175.558 174.900 0.128 0.000 0.976 112 G CA 0.199 45.390 45.100 0.153 0.000 0.655 112 G HN 0.552 nan 8.290 nan 0.000 0.533 113 S N -0.590 115.202 115.700 0.153 0.000 2.617 113 S HA 0.356 4.826 4.470 0.000 0.000 0.255 113 S C 1.632 176.243 174.600 0.019 0.000 1.318 113 S CA 0.473 58.675 58.200 0.004 0.000 0.978 113 S CB 0.856 63.968 63.200 -0.147 0.000 0.961 113 S HN 0.422 nan 8.310 nan 0.000 0.582 114 K N 0.584 120.965 120.400 -0.031 0.000 2.062 114 K HA -0.069 4.251 4.320 0.000 0.000 0.205 114 K C 2.098 178.690 176.600 -0.012 0.000 1.051 114 K CA 1.223 57.510 56.287 0.001 0.000 0.941 114 K CB -0.568 31.927 32.500 -0.008 0.000 0.719 114 K HN 0.538 nan 8.250 nan 0.000 0.440 115 V N -0.914 118.932 119.914 -0.113 0.000 2.568 115 V HA -0.213 3.907 4.120 0.000 0.000 0.253 115 V C 1.782 177.880 176.094 0.008 0.000 1.072 115 V CA 1.525 63.754 62.300 -0.119 0.000 1.084 115 V CB -0.877 30.802 31.823 -0.240 0.000 0.676 115 V HN 0.197 nan 8.190 nan 0.000 0.469 116 F N 0.665 120.623 119.950 0.014 0.000 2.367 116 F HA 0.237 4.764 4.527 0.000 0.000 0.298 116 F C 2.703 178.530 175.800 0.046 0.000 1.094 116 F CA 0.575 58.590 58.000 0.025 0.000 1.409 116 F CB -0.187 38.830 39.000 0.028 0.000 1.064 116 F HN 0.292 nan 8.300 nan 0.000 0.528 117 A N 0.752 123.718 122.820 0.243 0.000 1.897 117 A HA -0.111 4.209 4.320 0.000 0.000 0.215 117 A C 2.063 179.745 177.584 0.164 0.000 1.181 117 A CA 1.085 53.266 52.037 0.239 0.000 0.620 117 A CB -0.889 18.237 19.000 0.209 0.000 0.821 117 A HN 0.354 nan 8.150 nan 0.000 0.443 118 I N -0.433 120.185 120.570 0.080 0.000 2.208 118 I HA -0.332 3.838 4.170 0.000 0.000 0.245 118 I C 2.817 178.915 176.117 -0.031 0.000 1.097 118 I CA 1.921 63.214 61.300 -0.012 0.000 1.363 118 I CB -0.357 37.629 38.000 -0.023 0.000 1.051 118 I HN 0.556 nan 8.210 nan 0.000 0.413 119 Q N 1.117 120.944 119.800 0.045 0.000 2.050 119 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 119 Q C 2.160 178.139 176.000 -0.035 0.000 0.980 119 Q CA 2.009 57.829 55.803 0.028 0.000 0.840 119 Q CB -0.085 28.725 28.738 0.120 0.000 0.898 119 Q HN 0.499 nan 8.270 nan 0.000 0.424 120 E N -0.830 119.382 120.200 0.020 0.000 2.118 120 E HA -0.173 4.177 4.350 0.000 0.000 0.195 120 E C 1.810 178.361 176.600 -0.081 0.000 0.992 120 E CA 1.229 57.640 56.400 0.018 0.000 0.804 120 E CB -0.352 29.476 29.700 0.213 0.000 0.741 120 E HN 0.522 nan 8.360 nan 0.000 0.458 121 G N 0.734 109.348 108.800 -0.310 0.000 2.433 121 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 121 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 121 G C 1.694 176.373 174.900 -0.367 0.000 1.186 121 G CA 0.991 45.636 45.100 -0.760 0.000 0.779 121 G HN 0.423 nan 8.290 nan 0.000 0.543 122 A N 0.518 123.198 122.820 -0.234 0.000 1.978 122 A HA 0.026 4.346 4.320 0.000 0.000 0.220 122 A C 2.404 179.912 177.584 -0.126 0.000 1.170 122 A CA 1.325 53.270 52.037 -0.154 0.000 0.636 122 A CB -0.327 18.610 19.000 -0.105 0.000 0.810 122 A HN 0.417 nan 8.150 nan 0.000 0.448 123 I N -0.366 120.124 120.570 -0.134 0.000 2.286 123 I HA -0.185 3.985 4.170 0.000 0.000 0.245 123 I C 1.633 177.686 176.117 -0.105 0.000 1.104 123 I CA 1.293 62.515 61.300 -0.129 0.000 1.397 123 I CB -0.464 37.404 38.000 -0.221 0.000 1.072 123 I HN 0.231 nan 8.210 nan 0.000 0.417 124 D N 1.333 121.673 120.400 -0.100 0.000 2.218 124 D HA -0.120 4.520 4.640 0.000 0.000 0.204 124 D C 2.094 178.362 176.300 -0.054 0.000 0.976 124 D CA 1.251 55.218 54.000 -0.055 0.000 0.853 124 D CB -0.024 40.788 40.800 0.021 0.000 0.939 124 D HN 0.327 nan 8.370 nan 0.000 0.481 125 A N -0.144 122.625 122.820 -0.084 0.000 2.216 125 A HA 0.274 4.594 4.320 0.000 0.000 0.214 125 A C 1.811 179.363 177.584 -0.053 0.000 1.160 125 A CA 1.411 53.404 52.037 -0.074 0.000 0.725 125 A CB -0.170 18.771 19.000 -0.099 0.000 0.784 125 A HN 0.297 nan 8.150 nan 0.000 0.472 126 G N -2.631 106.139 108.800 -0.050 0.000 2.184 126 G HA2 -0.115 3.845 3.960 0.000 0.000 0.206 126 G HA3 -0.115 3.845 3.960 0.000 0.000 0.206 126 G C -0.184 174.697 174.900 -0.032 0.000 0.995 126 G CA -0.008 45.071 45.100 -0.035 0.000 0.651 126 G HN 0.338 nan 8.290 nan 0.000 0.511 127 L N 2.257 123.456 121.223 -0.041 0.000 2.305 127 L HA 0.484 4.824 4.340 0.000 0.000 0.281 127 L C -0.249 176.609 176.870 -0.020 0.000 1.085 127 L CA -0.639 54.182 54.840 -0.031 0.000 0.813 127 L CB 1.059 43.094 42.059 -0.040 0.000 1.157 127 L HN 0.069 nan 8.230 nan 0.000 0.436 128 D N 5.920 126.319 120.400 -0.002 0.000 2.336 128 D HA 0.335 4.975 4.640 0.000 0.000 0.249 128 D C -0.278 176.041 176.300 0.033 0.000 1.213 128 D CA 0.434 54.446 54.000 0.020 0.000 0.870 128 D CB 0.725 41.535 40.800 0.017 0.000 1.076 128 D HN 0.280 nan 8.370 nan 0.000 0.483 129 I N 3.533 124.145 120.570 0.069 0.000 2.512 129 I HA 0.194 4.364 4.170 0.000 0.000 0.287 129 I C -2.428 173.805 176.117 0.193 0.000 1.069 129 I CA -2.270 59.083 61.300 0.089 0.000 1.056 129 I CB 2.542 40.572 38.000 0.050 0.000 1.229 129 I HN -0.106 nan 8.210 nan 0.000 0.429 130 P HA 0.042 nan 4.420 nan 0.000 0.261 130 P C -0.953 176.393 177.300 0.077 0.000 1.183 130 P CA 0.682 63.805 63.100 0.038 0.000 0.761 130 P CB 0.181 31.883 31.700 0.005 0.000 0.785 131 H N 1.370 120.415 119.070 -0.042 0.000 2.984 131 H HA 0.526 5.082 4.556 0.000 0.000 0.277 131 H C -1.492 173.780 175.328 -0.093 0.000 1.502 131 H CA -0.853 55.151 56.048 -0.072 0.000 1.195 131 H CB 1.334 31.053 29.762 -0.071 0.000 1.866 131 H HN 0.215 nan 8.280 nan 0.000 0.594 132 N N 0.496 119.158 118.700 -0.063 0.000 2.549 132 N HA 0.073 4.814 4.740 0.000 0.000 0.290 132 N C -0.418 175.074 175.510 -0.030 0.000 1.122 132 N CA -0.249 52.734 53.050 -0.112 0.000 0.885 132 N CB 1.690 40.093 38.487 -0.140 0.000 1.455 132 N HN 0.517 nan 8.380 nan 0.000 0.521 133 D N 1.322 121.748 120.400 0.043 0.000 2.133 133 D HA -0.219 4.421 4.640 0.000 0.000 0.195 133 D C 0.614 176.896 176.300 -0.030 0.000 0.997 133 D CA 1.684 55.703 54.000 0.030 0.000 0.840 133 D CB 0.048 40.866 40.800 0.031 0.000 0.947 133 D HN 0.772 nan 8.370 nan 0.000 0.452 134 D N -0.280 120.093 120.400 -0.045 0.000 2.332 134 D HA -0.047 4.593 4.640 0.000 0.000 0.244 134 D C 1.156 177.417 176.300 -0.066 0.000 1.136 134 D CA 0.010 53.983 54.000 -0.044 0.000 0.884 134 D CB 0.217 40.997 40.800 -0.034 0.000 0.906 134 D HN 0.091 nan 8.370 nan 0.000 0.520 135 V N -0.417 119.420 119.914 -0.128 0.000 3.556 135 V HA 0.266 4.386 4.120 0.000 0.000 0.287 135 V C 0.068 176.052 176.094 -0.184 0.000 1.422 135 V CA -0.251 61.932 62.300 -0.195 0.000 1.038 135 V CB 0.021 31.596 31.823 -0.413 0.000 0.850 135 V HN 0.191 nan 8.190 nan 0.000 0.437 136 L N 1.746 122.901 121.223 -0.114 0.000 2.334 136 L HA 0.684 5.024 4.340 0.000 0.000 0.277 136 L C 0.775 177.672 176.870 0.045 0.000 1.075 136 L CA -0.084 54.751 54.840 -0.010 0.000 0.804 136 L CB 1.200 43.260 42.059 0.002 0.000 1.174 136 L HN 0.208 nan 8.230 nan 0.000 0.438 137 A N 2.275 125.145 122.820 0.083 0.000 2.466 137 A HA 0.126 4.446 4.320 0.000 0.000 0.238 137 A C -0.004 177.625 177.584 0.074 0.000 1.074 137 A CA -0.541 51.528 52.037 0.053 0.000 0.774 137 A CB 0.003 19.015 19.000 0.020 0.000 1.015 137 A HN 0.824 nan 8.150 nan 0.000 0.498 138 D N 0.937 121.372 120.400 0.058 0.000 2.399 138 D HA -0.121 4.519 4.640 0.000 0.000 0.241 138 D C 1.132 177.541 176.300 0.182 0.000 1.133 138 D CA -0.484 53.578 54.000 0.103 0.000 0.890 138 D CB 0.411 41.253 40.800 0.071 0.000 1.201 138 D HN 0.813 nan 8.370 nan 0.000 0.432 139 W N 1.274 122.541 121.300 -0.055 0.000 2.283 139 W HA -0.368 4.292 4.660 0.000 0.000 0.335 139 W C 2.003 178.453 176.519 -0.115 0.000 1.313 139 W CA 1.141 58.436 57.345 -0.083 0.000 1.263 139 W CB 0.018 29.452 29.460 -0.044 0.000 1.141 139 W HN 0.391 nan 8.180 nan 0.000 0.468 140 Q N -0.086 119.695 119.800 -0.031 0.000 2.096 140 Q HA -0.296 4.044 4.340 0.000 0.000 0.208 140 Q C 2.049 177.933 176.000 -0.193 0.000 0.993 140 Q CA 2.218 57.913 55.803 -0.180 0.000 0.862 140 Q CB -1.059 27.651 28.738 -0.047 0.000 0.915 140 Q HN 0.503 nan 8.270 nan 0.000 0.416 141 R N -0.085 120.351 120.500 -0.106 0.000 2.081 141 R HA -0.113 4.227 4.340 0.000 0.000 0.235 141 R C 2.121 178.315 176.300 -0.177 0.000 1.131 141 R CA 1.752 57.787 56.100 -0.108 0.000 0.960 141 R CB -0.089 30.093 30.300 -0.196 0.000 0.856 141 R HN 0.250 nan 8.270 nan 0.000 0.436 142 T N 0.564 114.956 114.554 -0.270 0.000 2.684 142 T HA -0.130 4.220 4.350 0.000 0.000 0.267 142 T C 1.762 175.931 174.700 -0.886 0.000 1.036 142 T CA 1.459 63.309 62.100 -0.417 0.000 1.148 142 T CB -0.205 68.457 68.868 -0.343 0.000 0.863 142 T HN 0.365 nan 8.240 nan 0.000 0.436 143 R N 0.376 120.171 120.500 -1.175 0.000 2.127 143 R HA -0.009 4.332 4.340 0.000 0.000 0.238 143 R C 1.881 177.832 176.300 -0.582 0.000 1.134 143 R CA 1.091 56.385 56.100 -1.345 0.000 0.975 143 R CB -0.227 29.574 30.300 -0.831 0.000 0.865 143 R HN 0.573 nan 8.270 nan 0.000 0.447 144 G N -1.653 106.991 108.800 -0.260 0.000 2.159 144 G HA2 -0.214 3.746 3.960 0.000 0.000 0.170 144 G HA3 -0.214 3.746 3.960 0.000 0.000 0.170 144 G C 0.773 175.632 174.900 -0.069 0.000 1.007 144 G CA 0.179 45.248 45.100 -0.052 0.000 0.672 144 G HN 0.399 nan 8.290 nan 0.000 0.507 145 A N 1.142 123.952 122.820 -0.016 0.000 1.892 145 A HA -0.105 4.215 4.320 0.000 0.000 0.218 145 A C 2.147 179.738 177.584 0.012 0.000 1.188 145 A CA 2.498 54.529 52.037 -0.010 0.000 0.631 145 A CB -0.948 18.044 19.000 -0.013 0.000 0.822 145 A HN 1.399 nan 8.150 nan 0.000 0.447 146 H N -0.742 118.302 119.070 -0.043 0.000 2.466 146 H HA -0.118 4.438 4.556 0.000 0.000 0.297 146 H C 1.911 177.248 175.328 0.015 0.000 1.113 146 H CA 1.628 57.661 56.048 -0.024 0.000 1.273 146 H CB -0.860 28.877 29.762 -0.042 0.000 1.371 146 H HN 0.523 nan 8.280 nan 0.000 0.528 147 I N 0.667 120.906 120.570 -0.553 0.000 2.480 147 I HA -0.068 4.102 4.170 0.000 0.000 0.251 147 I C 2.654 178.704 176.117 -0.112 0.000 1.124 147 I CA 0.892 62.004 61.300 -0.313 0.000 1.444 147 I CB -0.339 37.447 38.000 -0.357 0.000 1.098 147 I HN 0.309 nan 8.210 nan 0.000 0.428 148 A N 0.699 123.455 122.820 -0.106 0.000 1.851 148 A HA -0.260 4.060 4.320 0.000 0.000 0.216 148 A C 2.085 179.647 177.584 -0.037 0.000 1.195 148 A CA 1.921 53.916 52.037 -0.070 0.000 0.622 148 A CB -0.818 18.155 19.000 -0.046 0.000 0.831 148 A HN 0.523 nan 8.150 nan 0.000 0.444 149 E N -1.755 118.444 120.200 -0.002 0.000 2.267 149 E HA -0.218 4.132 4.350 0.000 0.000 0.197 149 E C 1.725 178.375 176.600 0.084 0.000 0.998 149 E CA 1.272 57.689 56.400 0.029 0.000 0.830 149 E CB -0.246 29.477 29.700 0.039 0.000 0.751 149 E HN 0.776 nan 8.360 nan 0.000 0.491 150 Y N 1.592 121.843 120.300 -0.082 0.000 2.337 150 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 150 Y C 1.772 177.615 175.900 -0.095 0.000 1.123 150 Y CA 0.910 58.962 58.100 -0.079 0.000 1.201 150 Y CB 0.089 38.493 38.460 -0.094 0.000 1.011 150 Y HN -0.068 nan 8.280 nan 0.000 0.545 151 D N -0.250 120.061 120.400 -0.148 0.000 2.347 151 D HA -0.123 4.517 4.640 0.000 0.000 0.213 151 D C 1.535 177.741 176.300 -0.157 0.000 0.985 151 D CA 0.477 54.330 54.000 -0.246 0.000 0.879 151 D CB 0.260 40.920 40.800 -0.233 0.000 0.919 151 D HN 0.398 nan 8.370 nan 0.000 0.526 152 E N 0.696 120.843 120.200 -0.087 0.000 2.072 152 E HA -0.101 4.249 4.350 0.000 0.000 0.191 152 E C 0.890 177.454 176.600 -0.059 0.000 0.985 152 E CA 0.886 57.252 56.400 -0.056 0.000 0.801 152 E CB -0.085 29.603 29.700 -0.020 0.000 0.750 152 E HN 0.279 nan 8.360 nan 0.000 0.452 153 Q N 0.640 120.406 119.800 -0.058 0.000 2.600 153 Q HA 0.040 4.380 4.340 0.000 0.000 0.276 153 Q C 0.357 176.287 176.000 -0.117 0.000 1.006 153 Q CA -0.558 55.212 55.803 -0.054 0.000 0.942 153 Q CB 0.004 28.743 28.738 0.002 0.000 1.383 153 Q HN 0.200 nan 8.270 nan 0.000 0.414 154 L N 1.000 122.155 121.223 -0.114 0.000 2.142 154 L HA -0.216 4.124 4.340 0.000 0.000 0.198 154 L C 1.472 178.282 176.870 -0.100 0.000 0.950 154 L CA 2.427 57.192 54.840 -0.126 0.000 2.041 154 L CB -0.200 41.800 42.059 -0.099 0.000 1.839 154 L HN 0.686 nan 8.230 nan 0.000 0.732 155 E N -2.225 117.930 120.200 -0.075 0.000 4.252 155 E HA -0.201 4.149 4.350 0.000 0.000 0.373 155 E C -0.532 176.033 176.600 -0.057 0.000 0.570 155 E CA 1.062 57.428 56.400 -0.057 0.000 1.570 155 E CB -0.910 28.760 29.700 -0.049 0.000 1.887 155 E HN 0.700 nan 8.360 nan 0.000 0.407 156 E N 0.530 120.684 120.200 -0.077 0.000 2.415 156 E HA 0.280 4.630 4.350 0.000 0.000 0.302 156 E C -2.777 173.765 176.600 -0.096 0.000 0.907 156 E CA -1.646 54.712 56.400 -0.070 0.000 0.798 156 E CB 1.874 31.540 29.700 -0.058 0.000 1.315 156 E HN -0.029 nan 8.360 nan 0.000 0.396 157 P HA -0.144 nan 4.420 nan 0.000 0.263 157 P C 0.449 177.680 177.300 -0.116 0.000 1.162 157 P CA 0.026 63.071 63.100 -0.091 0.000 0.758 157 P CB 0.545 32.222 31.700 -0.039 0.000 0.773 158 L N 4.404 125.504 121.223 -0.205 0.000 2.027 158 L HA -0.031 4.309 4.340 0.000 0.000 0.206 158 L C 0.352 177.174 176.870 -0.079 0.000 1.074 158 L CA 1.707 56.389 54.840 -0.265 0.000 0.745 158 L CB -0.792 40.979 42.059 -0.481 0.000 0.898 158 L HN 0.240 nan 8.230 nan 0.000 0.433 159 Y N -0.603 119.690 120.300 -0.013 0.000 2.308 159 Y HA 0.296 4.847 4.550 0.000 0.000 0.329 159 Y C 1.612 177.518 175.900 0.009 0.000 1.111 159 Y CA -0.378 57.732 58.100 0.017 0.000 1.179 159 Y CB 1.203 39.701 38.460 0.064 0.000 1.201 159 Y HN -0.009 nan 8.280 nan 0.000 0.483 160 S N 2.468 118.277 115.700 0.182 0.000 2.311 160 S HA 0.052 4.522 4.470 0.000 0.000 0.209 160 S C 1.122 175.773 174.600 0.084 0.000 1.029 160 S CA 0.638 58.894 58.200 0.093 0.000 0.968 160 S CB -0.734 62.503 63.200 0.061 0.000 0.946 160 S HN 0.950 nan 8.310 nan 0.000 0.450 161 G N 2.659 111.496 108.800 0.062 0.000 2.248 161 G HA2 0.107 4.067 3.960 0.000 0.000 0.260 161 G HA3 0.107 4.067 3.960 0.000 0.000 0.260 161 G C -0.460 174.492 174.900 0.086 0.000 1.214 161 G CA -0.172 44.956 45.100 0.046 0.000 0.979 161 G HN 0.503 nan 8.290 nan 0.000 0.454 162 D N 2.488 122.934 120.400 0.078 0.000 2.356 162 D HA -0.041 4.599 4.640 0.000 0.000 0.272 162 D C 0.489 176.863 176.300 0.123 0.000 1.337 162 D CA -0.147 53.907 54.000 0.090 0.000 0.970 162 D CB 0.288 41.110 40.800 0.036 0.000 1.092 162 D HN 0.260 nan 8.370 nan 0.000 0.516 163 F N 3.864 123.826 119.950 0.019 0.000 2.678 163 F HA 0.112 4.639 4.527 0.000 0.000 0.291 163 F C -0.449 175.357 175.800 0.009 0.000 1.123 163 F CA 0.117 58.107 58.000 -0.018 0.000 1.395 163 F CB 0.401 39.360 39.000 -0.068 0.000 1.121 163 F HN 0.359 nan 8.300 nan 0.000 0.592 164 D N -1.429 118.889 120.400 -0.137 0.000 3.036 164 D HA 0.290 4.930 4.640 0.000 0.000 0.295 164 D C -0.087 176.172 176.300 -0.069 0.000 1.180 164 D CA -0.060 53.799 54.000 -0.234 0.000 0.726 164 D CB 0.160 40.667 40.800 -0.489 0.000 1.270 164 D HN 0.037 nan 8.370 nan 0.000 0.445 165 A N 0.050 122.811 122.820 -0.098 0.000 1.896 165 A HA 0.594 4.914 4.320 0.000 0.000 0.213 165 A C 1.947 179.469 177.584 -0.103 0.000 1.306 165 A CA 1.430 53.420 52.037 -0.078 0.000 0.626 165 A CB -1.015 17.939 19.000 -0.076 0.000 0.994 165 A HN 1.132 nan 8.150 nan 0.000 0.475 166 A N -0.116 122.640 122.820 -0.106 0.000 2.259 166 A HA 0.347 4.667 4.320 0.000 0.000 0.208 166 A C -0.105 177.420 177.584 -0.097 0.000 1.201 166 A CA 0.499 52.474 52.037 -0.103 0.000 0.824 166 A CB -0.691 18.260 19.000 -0.083 0.000 0.838 166 A HN 0.560 nan 8.150 nan 0.000 0.485 167 D N -2.152 118.194 120.400 -0.090 0.000 10.226 167 D HA -0.177 4.463 4.640 0.000 0.000 0.359 167 D C -0.598 175.703 176.300 0.003 0.000 2.990 167 D CA 1.240 55.243 54.000 0.005 0.000 2.347 167 D CB -0.450 40.342 40.800 -0.013 0.000 1.140 167 D HN 0.288 nan 8.370 nan 0.000 1.059 168 L N 0.488 121.788 121.223 0.128 0.000 2.555 168 L HA 0.250 4.590 4.340 0.000 0.000 0.264 168 L C -1.946 175.049 176.870 0.209 0.000 0.972 168 L CA -1.375 53.531 54.840 0.109 0.000 0.876 168 L CB 2.573 44.642 42.059 0.017 0.000 1.216 168 L HN 0.136 nan 8.230 nan 0.000 0.415 169 P HA 0.004 nan 4.420 nan 0.000 0.231 169 P C 0.797 178.243 177.300 0.243 0.000 1.168 169 P CA 0.524 63.721 63.100 0.160 0.000 0.779 169 P CB 0.494 32.209 31.700 0.025 0.000 0.844 170 E N -1.870 118.440 120.200 0.183 0.000 2.268 170 E HA -0.183 4.168 4.350 0.000 0.000 0.195 170 E C 1.788 178.547 176.600 0.265 0.000 0.995 170 E CA 0.828 57.334 56.400 0.176 0.000 0.836 170 E CB -0.796 28.962 29.700 0.096 0.000 0.763 170 E HN 0.499 nan 8.360 nan 0.000 0.491 171 H N -1.389 117.794 119.070 0.188 0.000 2.395 171 H HA -0.097 4.459 4.556 0.000 0.000 0.299 171 H C 1.823 177.373 175.328 0.371 0.000 1.070 171 H CA 0.798 56.973 56.048 0.211 0.000 1.356 171 H CB 0.026 29.883 29.762 0.159 0.000 1.401 171 H HN 0.263 nan 8.280 nan 0.000 0.524 172 F N 2.104 122.289 119.950 0.392 0.000 2.091 172 F HA -0.269 4.258 4.527 0.000 0.000 0.299 172 F C 1.951 177.884 175.800 0.222 0.000 1.103 172 F CA 1.953 60.184 58.000 0.385 0.000 1.228 172 F CB -0.428 38.690 39.000 0.196 0.000 0.984 172 F HN 0.189 nan 8.300 nan 0.000 0.477 173 D N 0.418 120.890 120.400 0.121 0.000 2.104 173 D HA -0.206 4.434 4.640 0.000 0.000 0.194 173 D C 2.071 178.376 176.300 0.008 0.000 0.994 173 D CA 1.876 55.874 54.000 -0.003 0.000 0.830 173 D CB -0.428 40.453 40.800 0.135 0.000 0.959 173 D HN 0.556 nan 8.370 nan 0.000 0.452 174 E N 0.283 120.565 120.200 0.138 0.000 2.085 174 E HA -0.176 4.174 4.350 0.000 0.000 0.194 174 E C 2.148 178.825 176.600 0.129 0.000 0.994 174 E CA 0.434 56.933 56.400 0.165 0.000 0.801 174 E CB -0.056 29.814 29.700 0.282 0.000 0.743 174 E HN 0.109 nan 8.360 nan 0.000 0.453 175 L N 1.419 122.716 121.223 0.123 0.000 2.044 175 L HA -0.129 4.211 4.340 0.000 0.000 0.205 175 L C 2.441 179.251 176.870 -0.100 0.000 1.075 175 L CA 1.772 56.641 54.840 0.048 0.000 0.747 175 L CB -0.435 41.660 42.059 0.060 0.000 0.903 175 L HN -0.079 nan 8.230 nan 0.000 0.435 176 R N -0.469 119.873 120.500 -0.263 0.000 2.081 176 R HA -0.239 4.101 4.340 0.000 0.000 0.235 176 R C 2.199 178.454 176.300 -0.076 0.000 1.131 176 R CA 1.712 57.676 56.100 -0.225 0.000 0.960 176 R CB -0.436 29.633 30.300 -0.386 0.000 0.856 176 R HN 0.426 nan 8.270 nan 0.000 0.436 177 E N 0.096 120.269 120.200 -0.045 0.000 2.097 177 E HA -0.157 4.193 4.350 0.000 0.000 0.196 177 E C 1.594 178.210 176.600 0.027 0.000 1.000 177 E CA 2.427 58.836 56.400 0.015 0.000 0.804 177 E CB -0.312 29.412 29.700 0.040 0.000 0.740 177 E HN 0.438 nan 8.360 nan 0.000 0.454 178 T N 0.524 115.098 114.554 0.034 0.000 2.812 178 T HA -0.043 4.307 4.350 0.000 0.000 0.264 178 T C 1.848 176.571 174.700 0.038 0.000 1.042 178 T CA 1.243 63.380 62.100 0.061 0.000 1.140 178 T CB -0.204 68.730 68.868 0.109 0.000 0.870 178 T HN 0.118 nan 8.240 nan 0.000 0.445 179 L N 0.261 121.473 121.223 -0.019 0.000 2.056 179 L HA -0.011 4.329 4.340 0.000 0.000 0.207 179 L C 2.180 179.028 176.870 -0.036 0.000 1.078 179 L CA 0.763 55.562 54.840 -0.069 0.000 0.749 179 L CB -0.555 41.414 42.059 -0.151 0.000 0.901 179 L HN 0.198 nan 8.230 nan 0.000 0.433 180 L N -0.456 120.758 121.223 -0.015 0.000 2.456 180 L HA -0.075 4.265 4.340 0.000 0.000 0.224 180 L C 1.117 177.993 176.870 0.009 0.000 1.148 180 L CA 1.061 55.901 54.840 0.000 0.000 0.825 180 L CB -0.792 41.278 42.059 0.019 0.000 0.937 180 L HN 0.224 nan 8.230 nan 0.000 0.450 181 D N -0.686 119.724 120.400 0.018 0.000 2.350 181 D HA 0.026 4.667 4.640 0.000 0.000 0.249 181 D C 1.241 177.557 176.300 0.026 0.000 1.119 181 D CA 0.631 54.648 54.000 0.027 0.000 0.886 181 D CB 1.797 42.620 40.800 0.038 0.000 1.195 181 D HN 0.111 nan 8.370 nan 0.000 0.437 182 G N 4.091 112.905 108.800 0.024 0.000 2.545 182 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 182 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 182 G C 1.053 175.971 174.900 0.031 0.000 1.218 182 G CA 0.927 46.040 45.100 0.022 0.000 0.787 182 G HN 0.669 nan 8.290 nan 0.000 0.571 183 D N 0.518 120.938 120.400 0.034 0.000 2.865 183 D HA -0.245 4.396 4.640 0.000 0.000 0.271 183 D C 1.580 177.912 176.300 0.054 0.000 1.158 183 D CA 1.324 55.347 54.000 0.039 0.000 1.048 183 D CB -0.787 40.037 40.800 0.040 0.000 1.380 183 D HN 0.358 nan 8.370 nan 0.000 0.520 184 I N 1.638 122.255 120.570 0.078 0.000 2.777 184 I HA -0.314 3.856 4.170 0.000 0.000 0.151 184 I C -0.449 175.745 176.117 0.128 0.000 0.891 184 I CA 0.654 62.035 61.300 0.134 0.000 2.739 184 I CB 0.295 38.395 38.000 0.166 0.000 0.594 184 I HN 0.152 nan 8.210 nan 0.000 0.353 185 E N 8.293 128.569 120.200 0.128 0.000 1.932 185 E HA 0.297 4.647 4.350 0.000 0.000 0.275 185 E C -0.107 176.597 176.600 0.173 0.000 1.159 185 E CA -0.417 56.035 56.400 0.088 0.000 0.905 185 E CB 0.608 30.312 29.700 0.005 0.000 1.059 185 E HN 0.446 nan 8.360 nan 0.000 0.400 186 L N 0.000 121.305 121.223 0.137 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.918 54.840 0.130 0.000 0.813 186 L CB 0.000 42.092 42.059 0.054 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502