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 3i55_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 0.000 177.317 177.584 -0.445 0.000 1.274 1 A CA 0.000 51.714 52.037 -0.538 0.000 0.836 1 A CB 0.000 18.463 19.000 -0.895 0.000 0.831 2 T N 0.354 114.534 114.554 -0.624 0.000 2.643 2 T HA 0.374 4.724 4.350 0.000 0.000 0.264 2 T C 1.148 175.787 174.700 -0.102 0.000 1.045 2 T CA 1.968 63.913 62.100 -0.258 0.000 1.155 2 T CB -0.450 68.331 68.868 -0.146 0.000 0.863 2 T HN 1.418 nan 8.240 nan 0.000 0.420 3 G N -0.135 108.652 108.800 -0.022 0.000 2.846 3 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 3 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 3 G C -2.266 172.678 174.900 0.073 0.000 1.242 3 G CA -0.695 44.420 45.100 0.025 0.000 0.800 3 G HN -0.040 nan 8.290 nan 0.000 0.538 4 P HA 0.099 nan 4.420 nan 0.000 0.217 4 P C 1.722 179.067 177.300 0.075 0.000 1.154 4 P CA 0.519 63.655 63.100 0.060 0.000 0.841 4 P CB 0.245 31.966 31.700 0.035 0.000 0.788 5 R N -1.650 118.894 120.500 0.073 0.000 2.293 5 R HA -0.079 4.261 4.340 0.000 0.000 0.219 5 R C 0.565 176.911 176.300 0.077 0.000 1.091 5 R CA 0.130 56.265 56.100 0.058 0.000 1.004 5 R CB -0.566 29.763 30.300 0.048 0.000 0.865 5 R HN 0.192 nan 8.270 nan 0.000 0.469 6 Y N 1.148 121.446 120.300 -0.003 0.000 2.550 6 Y HA -0.054 4.496 4.550 0.000 0.000 0.343 6 Y C -0.182 175.715 175.900 -0.005 0.000 1.245 6 Y CA 0.357 58.455 58.100 -0.003 0.000 1.462 6 Y CB 0.528 38.987 38.460 -0.002 0.000 1.340 6 Y HN -0.256 nan 8.280 nan 0.000 0.604 7 K N 3.877 123.836 120.400 -0.736 0.000 2.535 7 K HA 0.481 4.802 4.320 0.000 0.000 0.253 7 K C -2.199 174.101 176.600 -0.501 0.000 0.953 7 K CA -0.510 55.513 56.287 -0.441 0.000 0.863 7 K CB 0.863 33.175 32.500 -0.314 0.000 1.111 7 K HN 0.411 nan 8.250 nan 0.000 0.431 8 V N 6.873 126.703 119.914 -0.140 0.000 2.383 8 V HA 0.378 4.498 4.120 0.000 0.000 0.275 8 V C -1.873 174.203 176.094 -0.030 0.000 1.036 8 V CA -1.777 60.525 62.300 0.004 0.000 0.889 8 V CB 0.909 32.816 31.823 0.139 0.000 0.985 8 V HN 0.803 nan 8.190 nan 0.000 0.459 9 P HA 0.062 nan 4.420 nan 0.000 0.267 9 P C 0.181 177.465 177.300 -0.027 0.000 1.201 9 P CA 0.058 63.138 63.100 -0.034 0.000 0.775 9 P CB 0.328 32.026 31.700 -0.003 0.000 0.854 10 M N 1.863 121.421 119.600 -0.070 0.000 2.245 10 M HA -0.053 4.427 4.480 0.000 0.000 0.335 10 M C 2.016 178.325 176.300 0.016 0.000 1.155 10 M CA 0.570 55.826 55.300 -0.073 0.000 1.055 10 M CB 0.168 32.631 32.600 -0.229 0.000 1.670 10 M HN 0.418 nan 8.290 nan 0.000 0.447 11 R N 2.051 122.571 120.500 0.033 0.000 2.154 11 R HA -0.206 4.134 4.340 0.000 0.000 0.236 11 R C 1.766 178.123 176.300 0.094 0.000 1.121 11 R CA 2.093 58.228 56.100 0.058 0.000 0.915 11 R CB -0.146 30.184 30.300 0.051 0.000 0.856 11 R HN 0.600 nan 8.270 nan 0.000 0.431 12 R N 0.038 120.624 120.500 0.143 0.000 2.417 12 R HA -0.168 4.172 4.340 0.000 0.000 0.220 12 R C 1.989 178.406 176.300 0.195 0.000 1.128 12 R CA 1.032 57.231 56.100 0.164 0.000 1.048 12 R CB -0.169 30.243 30.300 0.187 0.000 0.835 12 R HN 0.148 nan 8.270 nan 0.000 0.483 13 R N 0.510 121.135 120.500 0.208 0.000 2.195 13 R HA 0.087 4.427 4.340 0.000 0.000 0.197 13 R C 1.840 178.198 176.300 0.096 0.000 0.990 13 R CA 0.792 56.998 56.100 0.177 0.000 1.048 13 R CB 0.077 30.473 30.300 0.160 0.000 0.997 13 R HN 0.040 nan 8.270 nan 0.000 0.502 14 R N 0.645 121.191 120.500 0.076 0.000 2.088 14 R HA -0.085 4.255 4.340 0.000 0.000 0.232 14 R C 2.009 178.341 176.300 0.053 0.000 1.136 14 R CA 1.998 58.133 56.100 0.058 0.000 0.926 14 R CB -0.534 29.798 30.300 0.054 0.000 0.837 14 R HN 0.294 nan 8.270 nan 0.000 0.429 15 E N 0.353 120.584 120.200 0.052 0.000 2.253 15 E HA -0.196 4.154 4.350 0.000 0.000 0.202 15 E C 0.331 176.952 176.600 0.036 0.000 1.014 15 E CA 0.747 57.172 56.400 0.041 0.000 0.823 15 E CB -0.153 29.570 29.700 0.039 0.000 0.736 15 E HN 0.491 nan 8.360 nan 0.000 0.478 16 A N 0.456 123.303 122.820 0.045 0.000 2.546 16 A HA -0.269 4.051 4.320 0.000 0.000 0.295 16 A C 0.828 178.422 177.584 0.017 0.000 1.455 16 A CA 1.252 53.311 52.037 0.036 0.000 0.730 16 A CB -1.668 17.349 19.000 0.029 0.000 1.111 16 A HN 0.392 nan 8.150 nan 0.000 0.411 17 R N -1.109 119.396 120.500 0.008 0.000 2.576 17 R HA 0.162 4.502 4.340 0.000 0.000 0.237 17 R C -0.100 176.161 176.300 -0.064 0.000 0.917 17 R CA 0.755 56.843 56.100 -0.020 0.000 1.002 17 R CB 0.730 31.022 30.300 -0.013 0.000 1.428 17 R HN 0.469 nan 8.270 nan 0.000 0.603 18 T N 1.157 115.653 114.554 -0.097 0.000 2.841 18 T HA 0.133 4.483 4.350 0.000 0.000 0.285 18 T C -1.363 173.203 174.700 -0.223 0.000 0.991 18 T CA -0.564 61.386 62.100 -0.250 0.000 0.966 18 T CB 2.290 70.837 68.868 -0.535 0.000 0.962 18 T HN -0.077 nan 8.240 nan 0.000 0.438 19 D N 1.929 122.227 120.400 -0.171 0.000 2.524 19 D HA 0.242 4.882 4.640 0.000 0.000 0.222 19 D C 0.624 176.897 176.300 -0.045 0.000 1.142 19 D CA -0.510 53.467 54.000 -0.039 0.000 0.973 19 D CB -0.038 40.764 40.800 0.003 0.000 1.025 19 D HN 0.489 nan 8.370 nan 0.000 0.519 20 Y N 1.169 121.470 120.300 0.001 0.000 2.102 20 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 20 Y C 2.397 178.260 175.900 -0.061 0.000 1.178 20 Y CA 1.596 59.666 58.100 -0.051 0.000 1.146 20 Y CB -0.307 38.088 38.460 -0.107 0.000 0.968 20 Y HN 0.587 nan 8.280 nan 0.000 0.504 21 H N -0.254 118.909 119.070 0.155 0.000 2.319 21 H HA -0.243 4.313 4.556 0.000 0.000 0.297 21 H C 2.281 177.639 175.328 0.051 0.000 1.097 21 H CA 2.082 58.181 56.048 0.085 0.000 1.285 21 H CB -0.406 29.392 29.762 0.059 0.000 1.368 21 H HN 0.492 nan 8.280 nan 0.000 0.495 22 Q N 0.971 120.861 119.800 0.150 0.000 2.079 22 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 22 Q C 2.522 178.545 176.000 0.038 0.000 0.974 22 Q CA 1.158 57.007 55.803 0.076 0.000 0.840 22 Q CB 0.072 28.836 28.738 0.044 0.000 0.898 22 Q HN 0.310 nan 8.270 nan 0.000 0.430 23 R N 0.129 120.632 120.500 0.006 0.000 2.112 23 R HA -0.237 4.103 4.340 0.000 0.000 0.242 23 R C 2.358 178.664 176.300 0.009 0.000 1.137 23 R CA 1.828 57.913 56.100 -0.026 0.000 0.944 23 R CB -0.647 29.594 30.300 -0.099 0.000 0.857 23 R HN 0.359 nan 8.270 nan 0.000 0.435 24 L N 1.377 122.620 121.223 0.034 0.000 1.978 24 L HA -0.233 4.107 4.340 0.000 0.000 0.218 24 L C 2.355 179.243 176.870 0.030 0.000 1.075 24 L CA 2.096 56.957 54.840 0.035 0.000 0.767 24 L CB -0.853 41.226 42.059 0.034 0.000 0.890 24 L HN 0.183 nan 8.230 nan 0.000 0.434 25 R N -1.344 119.180 120.500 0.039 0.000 2.119 25 R HA -0.226 4.114 4.340 0.000 0.000 0.246 25 R C 2.076 178.389 176.300 0.022 0.000 1.146 25 R CA 1.745 57.865 56.100 0.033 0.000 0.962 25 R CB -0.651 29.673 30.300 0.040 0.000 0.863 25 R HN 0.296 nan 8.270 nan 0.000 0.442 26 L N 0.290 121.524 121.223 0.018 0.000 1.948 26 L HA -0.124 4.216 4.340 0.000 0.000 0.212 26 L C 2.028 178.902 176.870 0.008 0.000 1.074 26 L CA 1.621 56.467 54.840 0.011 0.000 0.753 26 L CB -0.891 41.170 42.059 0.003 0.000 0.888 26 L HN 0.197 nan 8.230 nan 0.000 0.432 27 L N -0.692 120.535 121.223 0.006 0.000 2.211 27 L HA -0.347 3.993 4.340 0.000 0.000 0.216 27 L C 2.512 179.387 176.870 0.008 0.000 1.092 27 L CA 1.279 56.123 54.840 0.006 0.000 0.767 27 L CB -0.453 41.612 42.059 0.010 0.000 0.894 27 L HN 0.346 nan 8.230 nan 0.000 0.437 28 K N -0.441 119.965 120.400 0.010 0.000 2.002 28 K HA -0.181 4.139 4.320 0.000 0.000 0.209 28 K C 2.291 178.895 176.600 0.006 0.000 1.048 28 K CA 1.716 58.009 56.287 0.009 0.000 0.930 28 K CB -0.316 32.191 32.500 0.012 0.000 0.714 28 K HN 0.444 nan 8.250 nan 0.000 0.438 29 S N -0.245 115.458 115.700 0.006 0.000 2.400 29 S HA -0.223 4.247 4.470 0.000 0.000 0.234 29 S C 1.798 176.399 174.600 0.002 0.000 1.049 29 S CA 1.629 59.831 58.200 0.004 0.000 1.039 29 S CB -0.849 62.354 63.200 0.004 0.000 0.856 29 S HN 0.578 nan 8.310 nan 0.000 0.465 30 G N 0.867 109.668 108.800 0.002 0.000 2.241 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 30 G C 0.054 174.953 174.900 -0.000 0.000 0.998 30 G CA 0.287 45.388 45.100 0.001 0.000 0.621 30 G HN 0.693 nan 8.290 nan 0.000 0.519 31 K N 1.343 121.743 120.400 -0.000 0.000 2.154 31 K HA 0.478 4.798 4.320 0.000 0.000 0.264 31 K C -2.441 174.156 176.600 -0.003 0.000 1.008 31 K CA -1.646 54.640 56.287 -0.002 0.000 0.937 31 K CB 0.663 33.162 32.500 -0.001 0.000 1.002 31 K HN 0.052 nan 8.250 nan 0.000 0.469 32 P HA 0.065 nan 4.420 nan 0.000 0.271 32 P C -0.888 176.406 177.300 -0.010 0.000 1.218 32 P CA -0.041 63.054 63.100 -0.009 0.000 0.780 32 P CB 0.564 32.257 31.700 -0.011 0.000 0.901 33 R N 1.943 122.436 120.500 -0.012 0.000 2.340 33 R HA 0.281 4.621 4.340 0.000 0.000 0.300 33 R C -0.208 176.082 176.300 -0.017 0.000 1.069 33 R CA -0.801 55.291 56.100 -0.013 0.000 0.984 33 R CB 0.256 30.546 30.300 -0.016 0.000 1.003 33 R HN 0.366 nan 8.270 nan 0.000 0.459 34 L N 5.133 126.347 121.223 -0.015 0.000 2.389 34 L HA 0.170 4.511 4.340 0.000 0.000 0.265 34 L C -0.655 176.201 176.870 -0.023 0.000 1.167 34 L CA -0.310 54.516 54.840 -0.023 0.000 1.045 34 L CB 0.714 42.760 42.059 -0.023 0.000 1.351 34 L HN 0.304 nan 8.230 nan 0.000 0.419 35 V N 4.471 124.367 119.914 -0.030 0.000 2.493 35 V HA 0.297 4.417 4.120 0.000 0.000 0.292 35 V C 0.932 177.001 176.094 -0.043 0.000 1.016 35 V CA 0.478 62.757 62.300 -0.035 0.000 1.097 35 V CB 0.034 31.833 31.823 -0.039 0.000 0.947 35 V HN 0.879 nan 8.190 nan 0.000 0.479 36 A N 7.795 130.591 122.820 -0.040 0.000 2.285 36 A HA 0.829 5.149 4.320 0.000 0.000 0.310 36 A C -0.243 177.307 177.584 -0.057 0.000 1.266 36 A CA -0.794 51.214 52.037 -0.048 0.000 0.832 36 A CB 0.664 19.646 19.000 -0.030 0.000 1.163 36 A HN 0.655 nan 8.150 nan 0.000 0.499 37 R N 2.082 122.540 120.500 -0.071 0.000 2.628 37 R HA 0.478 4.818 4.340 0.000 0.000 0.288 37 R C -0.639 175.616 176.300 -0.075 0.000 0.980 37 R CA -0.515 55.544 56.100 -0.069 0.000 0.891 37 R CB 2.151 32.413 30.300 -0.065 0.000 1.188 37 R HN 0.798 nan 8.270 nan 0.000 0.450 38 K N 0.331 120.697 120.400 -0.057 0.000 2.240 38 K HA 0.591 4.911 4.320 0.000 0.000 0.237 38 K C -0.129 176.457 176.600 -0.023 0.000 1.027 38 K CA -0.639 55.622 56.287 -0.043 0.000 0.937 38 K CB 1.276 33.754 32.500 -0.037 0.000 1.171 38 K HN 0.464 nan 8.250 nan 0.000 0.479 39 S N -0.741 114.959 115.700 0.000 0.000 2.565 39 S HA 0.146 4.616 4.470 0.000 0.000 0.274 39 S C -0.037 174.572 174.600 0.016 0.000 1.144 39 S CA -0.751 57.465 58.200 0.026 0.000 0.849 39 S CB 0.905 64.154 63.200 0.083 0.000 1.103 39 S HN 0.652 nan 8.310 nan 0.000 0.455 40 N N 2.438 121.144 118.700 0.009 0.000 2.037 40 N HA -0.101 4.639 4.740 0.000 0.000 0.196 40 N C 1.079 176.568 175.510 -0.035 0.000 1.034 40 N CA 1.676 54.721 53.050 -0.007 0.000 0.861 40 N CB -0.198 38.287 38.487 -0.004 0.000 1.039 40 N HN 0.610 nan 8.380 nan 0.000 0.427 41 K N -1.167 119.187 120.400 -0.077 0.000 2.354 41 K HA 0.109 4.429 4.320 0.000 0.000 0.194 41 K C 0.135 176.526 176.600 -0.348 0.000 1.038 41 K CA 0.233 56.385 56.287 -0.225 0.000 1.052 41 K CB 0.500 32.802 32.500 -0.329 0.000 0.861 41 K HN 0.260 nan 8.250 nan 0.000 0.535 42 H N -0.959 118.143 119.070 0.053 0.000 2.906 42 H HA 0.470 5.026 4.556 0.000 0.000 0.337 42 H C -1.034 174.264 175.328 -0.051 0.000 1.257 42 H CA -0.847 55.232 56.048 0.052 0.000 1.192 42 H CB 2.040 31.924 29.762 0.204 0.000 1.912 42 H HN -0.343 nan 8.280 nan 0.000 0.573 43 V N 1.422 121.352 119.914 0.028 0.000 2.653 43 V HA 0.248 4.368 4.120 0.000 0.000 0.298 43 V C -0.307 175.629 176.094 -0.263 0.000 1.097 43 V CA -0.697 61.542 62.300 -0.102 0.000 0.908 43 V CB 2.523 34.318 31.823 -0.047 0.000 1.024 43 V HN 0.615 nan 8.190 nan 0.000 0.435 44 R N 3.596 123.921 120.500 -0.293 0.000 2.668 44 R HA 0.889 5.229 4.340 0.000 0.000 0.279 44 R C -0.432 175.773 176.300 -0.158 0.000 0.976 44 R CA -0.092 55.827 56.100 -0.302 0.000 0.978 44 R CB 1.974 32.078 30.300 -0.328 0.000 1.133 44 R HN 0.840 nan 8.270 nan 0.000 0.484 45 A N 4.085 126.831 122.820 -0.124 0.000 2.984 45 A HA 0.271 4.591 4.320 0.000 0.000 0.320 45 A C -1.111 176.431 177.584 -0.069 0.000 1.142 45 A CA -0.731 51.252 52.037 -0.090 0.000 0.772 45 A CB 0.643 19.586 19.000 -0.096 0.000 1.195 45 A HN 0.774 nan 8.150 nan 0.000 0.459 46 Q N 0.952 120.718 119.800 -0.058 0.000 2.306 46 Q HA 0.501 4.841 4.340 0.000 0.000 0.241 46 Q C -0.782 175.196 176.000 -0.038 0.000 0.948 46 Q CA -0.445 55.333 55.803 -0.042 0.000 0.886 46 Q CB 1.627 30.344 28.738 -0.034 0.000 1.227 46 Q HN 0.471 nan 8.270 nan 0.000 0.457 47 L N 2.802 124.006 121.223 -0.031 0.000 2.324 47 L HA 0.400 4.740 4.340 0.000 0.000 0.274 47 L C -0.923 175.934 176.870 -0.021 0.000 1.012 47 L CA -0.398 54.425 54.840 -0.028 0.000 0.859 47 L CB 1.412 43.454 42.059 -0.029 0.000 1.224 47 L HN 0.459 nan 8.230 nan 0.000 0.429 48 V N 2.713 122.615 119.914 -0.020 0.000 2.612 48 V HA 0.590 4.711 4.120 0.000 0.000 0.301 48 V C 0.434 176.520 176.094 -0.013 0.000 1.046 48 V CA -0.446 61.844 62.300 -0.017 0.000 0.946 48 V CB 1.967 33.779 31.823 -0.019 0.000 1.003 48 V HN 0.764 nan 8.190 nan 0.000 0.459 49 T N 3.320 117.868 114.554 -0.010 0.000 2.908 49 T HA 0.612 4.962 4.350 0.000 0.000 0.290 49 T C -0.920 173.777 174.700 -0.005 0.000 1.034 49 T CA -0.472 61.623 62.100 -0.007 0.000 1.010 49 T CB 1.352 70.216 68.868 -0.006 0.000 1.068 49 T HN 0.425 nan 8.240 nan 0.000 0.481 50 L N 3.054 124.275 121.223 -0.003 0.000 2.397 50 L HA 0.731 5.071 4.340 0.000 0.000 0.271 50 L C 0.567 177.437 176.870 0.001 0.000 1.148 50 L CA 0.633 55.473 54.840 -0.000 0.000 0.825 50 L CB 0.744 42.804 42.059 0.002 0.000 1.117 50 L HN 0.811 nan 8.230 nan 0.000 0.456 51 G N 3.176 111.978 108.800 0.003 0.000 2.680 51 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 51 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 51 G C -2.309 172.595 174.900 0.006 0.000 1.355 51 G CA -0.749 44.353 45.100 0.004 0.000 0.903 51 G HN 0.496 nan 8.290 nan 0.000 0.474 52 P HA -0.006 nan 4.420 nan 0.000 0.222 52 P C 0.958 178.262 177.300 0.006 0.000 1.147 52 P CA 0.958 64.061 63.100 0.005 0.000 0.790 52 P CB 0.385 32.087 31.700 0.003 0.000 0.780 53 N N -1.840 116.864 118.700 0.007 0.000 2.166 53 N HA 0.235 4.975 4.740 0.000 0.000 0.213 53 N C 0.753 176.270 175.510 0.011 0.000 1.222 53 N CA 0.629 53.684 53.050 0.008 0.000 0.900 53 N CB 1.732 40.223 38.487 0.007 0.000 1.055 53 N HN 0.118 nan 8.380 nan 0.000 0.515 54 G N 0.483 109.289 108.800 0.011 0.000 2.339 54 G HA2 -0.014 3.946 3.960 0.000 0.000 0.302 54 G HA3 -0.014 3.946 3.960 0.000 0.000 0.302 54 G C -1.905 172.999 174.900 0.007 0.000 1.425 54 G CA -0.826 44.281 45.100 0.012 0.000 0.899 54 G HN -0.134 nan 8.290 nan 0.000 0.619 55 D N 0.420 120.822 120.400 0.004 0.000 2.443 55 D HA 0.237 4.877 4.640 0.000 0.000 0.234 55 D C -0.289 176.009 176.300 -0.002 0.000 1.172 55 D CA 0.696 54.695 54.000 -0.002 0.000 0.878 55 D CB 0.974 41.769 40.800 -0.009 0.000 1.204 55 D HN 0.281 nan 8.370 nan 0.000 0.453 56 D N 0.086 120.484 120.400 -0.004 0.000 2.252 56 D HA 0.292 4.932 4.640 0.000 0.000 0.245 56 D C -0.556 175.740 176.300 -0.007 0.000 1.009 56 D CA -0.261 53.736 54.000 -0.004 0.000 0.870 56 D CB 1.695 42.494 40.800 -0.003 0.000 1.251 56 D HN 0.061 nan 8.370 nan 0.000 0.460 57 T N 2.523 117.073 114.554 -0.006 0.000 2.842 57 T HA 0.184 4.534 4.350 0.000 0.000 0.308 57 T C 1.173 175.868 174.700 -0.007 0.000 1.041 57 T CA -0.391 61.704 62.100 -0.008 0.000 0.964 57 T CB 0.764 69.628 68.868 -0.008 0.000 0.972 57 T HN 0.066 nan 8.240 nan 0.000 0.460 58 L N 2.238 123.456 121.223 -0.009 0.000 2.418 58 L HA 0.502 4.842 4.340 0.000 0.000 0.218 58 L C 1.140 178.004 176.870 -0.010 0.000 1.125 58 L CA 0.508 55.343 54.840 -0.008 0.000 0.835 58 L CB -0.299 41.754 42.059 -0.009 0.000 0.953 58 L HN 0.765 nan 8.230 nan 0.000 0.454 59 A N -1.626 121.186 122.820 -0.013 0.000 2.530 59 A HA 0.612 4.932 4.320 0.000 0.000 0.297 59 A C -0.108 177.463 177.584 -0.021 0.000 1.059 59 A CA -0.115 51.913 52.037 -0.016 0.000 0.782 59 A CB 0.674 19.661 19.000 -0.021 0.000 1.301 59 A HN 0.029 nan 8.150 nan 0.000 0.394 60 S N 0.959 116.650 115.700 -0.015 0.000 2.795 60 S HA 1.004 5.474 4.470 0.000 0.000 0.308 60 S C -0.036 174.550 174.600 -0.024 0.000 1.098 60 S CA -0.291 57.898 58.200 -0.019 0.000 0.934 60 S CB 1.813 65.012 63.200 -0.002 0.000 1.300 60 S HN 2.601 nan 8.310 nan 0.000 0.566 61 A N 0.772 123.579 122.820 -0.022 0.000 2.104 61 A HA 0.456 4.776 4.320 0.000 0.000 0.294 61 A C -1.243 176.330 177.584 -0.019 0.000 0.988 61 A CA -0.559 51.461 52.037 -0.027 0.000 0.992 61 A CB -0.256 18.698 19.000 -0.077 0.000 1.198 61 A HN 0.880 nan 8.150 nan 0.000 0.345 62 H N 2.113 121.140 119.070 -0.072 0.000 2.499 62 H HA 0.536 5.092 4.556 0.000 0.000 0.340 62 H C 1.536 176.809 175.328 -0.091 0.000 1.148 62 H CA 0.433 56.426 56.048 -0.092 0.000 1.215 62 H CB 2.193 31.883 29.762 -0.121 0.000 1.529 62 H HN 0.800 nan 8.280 nan 0.000 0.510 63 S N 2.059 117.860 115.700 0.169 0.000 2.419 63 S HA -0.208 4.262 4.470 0.000 0.000 0.233 63 S C 2.104 176.841 174.600 0.228 0.000 1.016 63 S CA 1.186 59.486 58.200 0.166 0.000 0.974 63 S CB -0.334 62.991 63.200 0.210 0.000 0.786 63 S HN 0.656 nan 8.310 nan 0.000 0.492 64 S N 3.796 119.601 115.700 0.174 0.000 2.354 64 S HA -0.221 4.249 4.470 0.000 0.000 0.219 64 S C 1.559 176.179 174.600 0.032 0.000 1.035 64 S CA 1.278 59.442 58.200 -0.061 0.000 1.037 64 S CB -1.255 61.592 63.200 -0.589 0.000 0.956 64 S HN 0.781 nan 8.310 nan 0.000 0.428 65 D N 1.236 121.637 120.400 0.001 0.000 2.370 65 D HA -0.005 4.635 4.640 0.000 0.000 0.256 65 D C 1.478 177.878 176.300 0.167 0.000 1.197 65 D CA 0.060 54.108 54.000 0.079 0.000 0.922 65 D CB -0.068 40.774 40.800 0.070 0.000 0.911 65 D HN 0.427 nan 8.370 nan 0.000 0.517 66 L N 0.624 121.920 121.223 0.122 0.000 2.270 66 L HA 0.188 4.528 4.340 0.000 0.000 0.210 66 L C 2.279 179.281 176.870 0.220 0.000 1.104 66 L CA 1.009 55.886 54.840 0.062 0.000 0.804 66 L CB -0.360 41.618 42.059 -0.134 0.000 0.937 66 L HN 0.072 nan 8.230 nan 0.000 0.450 67 A N -0.797 122.185 122.820 0.270 0.000 2.014 67 A HA -0.183 4.137 4.320 0.000 0.000 0.218 67 A C 2.196 179.934 177.584 0.256 0.000 1.163 67 A CA 1.154 53.387 52.037 0.327 0.000 0.652 67 A CB -0.644 18.510 19.000 0.257 0.000 0.808 67 A HN 0.590 nan 8.150 nan 0.000 0.449 68 E N -1.296 119.032 120.200 0.214 0.000 2.284 68 E HA -0.246 4.104 4.350 0.000 0.000 0.200 68 E C 0.770 177.363 176.600 -0.012 0.000 1.008 68 E CA 1.428 57.879 56.400 0.085 0.000 0.829 68 E CB -0.194 29.540 29.700 0.055 0.000 0.744 68 E HN 0.778 nan 8.360 nan 0.000 0.491 69 Y N -1.253 119.107 120.300 0.099 0.000 2.458 69 Y HA 0.329 4.880 4.550 0.000 0.000 0.256 69 Y C 1.193 177.186 175.900 0.155 0.000 1.159 69 Y CA 0.412 58.574 58.100 0.103 0.000 1.261 69 Y CB 1.665 40.172 38.460 0.079 0.000 1.119 69 Y HN 0.144 nan 8.280 nan 0.000 0.524 70 G N -1.046 107.949 108.800 0.324 0.000 2.247 70 G HA2 -0.194 3.766 3.960 0.000 0.000 0.111 70 G HA3 -0.194 3.766 3.960 0.000 0.000 0.111 70 G C -0.657 174.521 174.900 0.462 0.000 1.045 70 G CA -0.759 44.537 45.100 0.327 0.000 0.715 70 G HN 0.265 nan 8.290 nan 0.000 0.485 71 W N 1.565 122.968 121.300 0.173 0.000 2.291 71 W HA 0.582 5.242 4.660 0.000 0.000 0.312 71 W C 0.379 176.975 176.519 0.130 0.000 1.061 71 W CA -0.530 56.867 57.345 0.086 0.000 1.296 71 W CB 1.196 30.652 29.460 -0.008 0.000 1.223 71 W HN 0.328 nan 8.180 nan 0.000 0.421 72 E N 3.813 123.988 120.200 -0.042 0.000 2.481 72 E HA 0.184 4.534 4.350 0.000 0.000 0.198 72 E C 0.505 176.818 176.600 -0.479 0.000 1.027 72 E CA 0.100 56.500 56.400 0.001 0.000 0.900 72 E CB 0.472 30.369 29.700 0.329 0.000 0.993 72 E HN 0.383 nan 8.360 nan 0.000 0.482 73 A N 1.417 123.466 122.820 -1.285 0.000 2.274 73 A HA 0.544 4.864 4.320 0.000 0.000 0.297 73 A C -2.297 174.910 177.584 -0.627 0.000 1.191 73 A CA -1.230 49.867 52.037 -1.566 0.000 0.889 73 A CB -0.055 17.808 19.000 -1.896 0.000 1.294 73 A HN 0.050 nan 8.150 nan 0.000 0.506 74 P HA 0.204 nan 4.420 nan 0.000 0.274 74 P C 0.127 177.508 177.300 0.135 0.000 1.264 74 P CA 0.530 63.531 63.100 -0.164 0.000 0.795 74 P CB 0.337 31.932 31.700 -0.175 0.000 1.064 75 T N -4.352 110.249 114.554 0.077 0.000 3.487 75 T HA 0.521 4.871 4.350 0.000 0.000 0.287 75 T C 0.370 175.109 174.700 0.066 0.000 1.004 75 T CA -0.389 61.792 62.100 0.135 0.000 0.977 75 T CB -0.841 68.159 68.868 0.220 0.000 1.180 75 T HN 0.491 nan 8.240 nan 0.000 0.490 76 G N 1.659 110.490 108.800 0.052 0.000 5.102 76 G HA2 0.462 4.422 3.960 0.000 0.000 0.212 76 G HA3 0.462 4.422 3.960 0.000 0.000 0.212 76 G C -0.616 174.317 174.900 0.056 0.000 0.832 76 G CA -0.784 44.336 45.100 0.033 0.000 0.718 76 G HN 0.647 nan 8.290 nan 0.000 0.506 77 N N -1.538 117.210 118.700 0.081 0.000 3.102 77 N HA 0.514 5.254 4.740 0.000 0.000 0.299 77 N C 1.292 176.855 175.510 0.089 0.000 1.482 77 N CA -1.043 52.071 53.050 0.107 0.000 0.785 77 N CB 0.691 39.268 38.487 0.150 0.000 1.680 77 N HN -0.212 nan 8.380 nan 0.000 0.594 78 M N -0.849 118.809 119.600 0.097 0.000 2.067 78 M HA 0.018 4.498 4.480 0.000 0.000 0.260 78 M C -0.919 175.397 176.300 0.027 0.000 1.069 78 M CA 1.670 56.985 55.300 0.025 0.000 1.117 78 M CB -2.399 30.151 32.600 -0.084 0.000 1.334 78 M HN 0.475 nan 8.290 nan 0.000 0.407 79 P HA -0.131 nan 4.420 nan 0.000 0.215 79 P C 1.963 179.333 177.300 0.117 0.000 1.157 79 P CA 1.724 64.837 63.100 0.022 0.000 0.874 79 P CB -0.099 31.711 31.700 0.183 0.000 0.790 80 S N -0.990 114.743 115.700 0.055 0.000 2.365 80 S HA -0.247 4.223 4.470 0.000 0.000 0.221 80 S C 1.992 176.556 174.600 -0.060 0.000 1.037 80 S CA 1.820 59.960 58.200 -0.100 0.000 1.060 80 S CB -1.300 61.913 63.200 0.022 0.000 0.974 80 S HN 0.082 nan 8.310 nan 0.000 0.427 81 A N 0.727 123.555 122.820 0.013 0.000 1.859 81 A HA -0.205 4.115 4.320 0.000 0.000 0.218 81 A C 2.008 179.614 177.584 0.038 0.000 1.209 81 A CA 2.327 54.371 52.037 0.012 0.000 0.639 81 A CB -1.706 17.311 19.000 0.028 0.000 0.835 81 A HN 0.815 nan 8.150 nan 0.000 0.450 82 Y N 0.557 120.875 120.300 0.029 0.000 1.977 82 Y HA -0.323 4.227 4.550 0.000 0.000 0.264 82 Y C 2.117 178.038 175.900 0.034 0.000 1.167 82 Y CA 2.355 60.514 58.100 0.097 0.000 1.102 82 Y CB -0.614 38.003 38.460 0.262 0.000 0.948 82 Y HN 0.271 nan 8.280 nan 0.000 0.489 83 L N -0.556 120.842 121.223 0.291 0.000 1.991 83 L HA -0.392 3.948 4.340 0.000 0.000 0.221 83 L C 2.400 179.159 176.870 -0.185 0.000 1.079 83 L CA 2.330 57.176 54.840 0.011 0.000 0.778 83 L CB -1.419 40.513 42.059 -0.212 0.000 0.893 83 L HN 0.311 nan 8.230 nan 0.000 0.437 84 T N -0.274 114.171 114.554 -0.182 0.000 2.685 84 T HA -0.226 4.124 4.350 0.000 0.000 0.268 84 T C 1.771 176.362 174.700 -0.181 0.000 1.034 84 T CA 1.510 63.507 62.100 -0.173 0.000 1.149 84 T CB -0.833 67.955 68.868 -0.133 0.000 0.860 84 T HN 0.649 nan 8.240 nan 0.000 0.449 85 G N 1.495 110.170 108.800 -0.208 0.000 2.453 85 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 85 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 85 G C 1.485 176.227 174.900 -0.262 0.000 1.201 85 G CA 0.939 45.900 45.100 -0.230 0.000 0.784 85 G HN 0.464 nan 8.290 nan 0.000 0.545 86 L N 0.153 121.154 121.223 -0.371 0.000 2.187 86 L HA 0.006 4.346 4.340 0.000 0.000 0.213 86 L C 2.436 179.186 176.870 -0.199 0.000 1.100 86 L CA 1.493 56.159 54.840 -0.291 0.000 0.765 86 L CB -0.495 41.398 42.059 -0.276 0.000 0.904 86 L HN 0.205 nan 8.230 nan 0.000 0.437 87 L N -0.025 121.072 121.223 -0.210 0.000 1.988 87 L HA -0.020 4.321 4.340 0.000 0.000 0.207 87 L C 2.554 179.337 176.870 -0.145 0.000 1.071 87 L CA 2.163 56.880 54.840 -0.206 0.000 0.744 87 L CB -1.311 40.600 42.059 -0.246 0.000 0.893 87 L HN 0.258 nan 8.230 nan 0.000 0.433 88 A N -0.574 122.169 122.820 -0.128 0.000 1.978 88 A HA -0.095 4.225 4.320 0.000 0.000 0.220 88 A C 2.318 179.850 177.584 -0.087 0.000 1.170 88 A CA 1.556 53.538 52.037 -0.092 0.000 0.636 88 A CB -1.603 17.345 19.000 -0.087 0.000 0.810 88 A HN 0.565 nan 8.150 nan 0.000 0.448 89 G N -0.074 108.660 108.800 -0.110 0.000 2.442 89 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 89 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 89 G C 1.534 176.388 174.900 -0.076 0.000 1.141 89 G CA 1.146 46.188 45.100 -0.097 0.000 0.763 89 G HN 0.463 nan 8.290 nan 0.000 0.554 90 L N -0.573 120.601 121.223 -0.081 0.000 2.007 90 L HA 0.039 4.379 4.340 0.000 0.000 0.205 90 L C 3.094 179.939 176.870 -0.041 0.000 1.073 90 L CA 0.976 55.781 54.840 -0.059 0.000 0.744 90 L CB -0.525 41.493 42.059 -0.067 0.000 0.898 90 L HN 0.074 nan 8.230 nan 0.000 0.435 91 R N 0.335 120.810 120.500 -0.042 0.000 2.113 91 R HA -0.228 4.112 4.340 0.000 0.000 0.244 91 R C 2.430 178.717 176.300 -0.021 0.000 1.142 91 R CA 1.726 57.813 56.100 -0.022 0.000 0.953 91 R CB -0.716 29.573 30.300 -0.019 0.000 0.860 91 R HN 0.414 nan 8.270 nan 0.000 0.438 92 A N 0.675 123.476 122.820 -0.031 0.000 1.940 92 A HA -0.205 4.115 4.320 0.000 0.000 0.219 92 A C 2.021 179.590 177.584 -0.024 0.000 1.176 92 A CA 1.234 53.255 52.037 -0.027 0.000 0.631 92 A CB -0.372 18.607 19.000 -0.035 0.000 0.814 92 A HN 0.253 nan 8.150 nan 0.000 0.446 93 Q N -0.566 119.217 119.800 -0.028 0.000 2.291 93 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 93 Q C 1.217 177.209 176.000 -0.015 0.000 0.976 93 Q CA 0.967 56.757 55.803 -0.023 0.000 0.875 93 Q CB -0.133 28.589 28.738 -0.026 0.000 0.927 93 Q HN 0.618 nan 8.270 nan 0.000 0.450 94 E N -0.925 119.268 120.200 -0.012 0.000 2.489 94 E HA 0.077 4.427 4.350 0.000 0.000 0.193 94 E C 0.756 177.353 176.600 -0.004 0.000 1.057 94 E CA 0.194 56.591 56.400 -0.005 0.000 0.866 94 E CB 0.489 30.189 29.700 -0.000 0.000 0.916 94 E HN 0.233 nan 8.360 nan 0.000 0.500 95 A N -0.872 121.943 122.820 -0.008 0.000 2.382 95 A HA 0.453 4.773 4.320 0.000 0.000 0.228 95 A C 1.487 179.067 177.584 -0.007 0.000 1.217 95 A CA 0.718 52.752 52.037 -0.006 0.000 0.923 95 A CB 0.497 19.492 19.000 -0.008 0.000 0.979 95 A HN 0.189 nan 8.150 nan 0.000 0.515 96 G N -1.263 107.532 108.800 -0.008 0.000 2.179 96 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 96 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 96 G C 0.141 175.036 174.900 -0.010 0.000 0.990 96 G CA -0.023 45.072 45.100 -0.008 0.000 0.646 96 G HN 0.742 nan 8.290 nan 0.000 0.517 97 V N 0.941 120.848 119.914 -0.012 0.000 2.555 97 V HA 0.385 4.505 4.120 0.000 0.000 0.286 97 V C 1.148 177.232 176.094 -0.016 0.000 1.044 97 V CA 1.027 63.318 62.300 -0.014 0.000 1.026 97 V CB 1.377 33.189 31.823 -0.018 0.000 0.981 97 V HN 0.479 nan 8.190 nan 0.000 0.480 98 E N 2.546 122.737 120.200 -0.015 0.000 2.441 98 E HA 0.151 4.501 4.350 0.000 0.000 0.212 98 E C 0.191 176.782 176.600 -0.016 0.000 0.840 98 E CA 0.046 56.437 56.400 -0.015 0.000 1.143 98 E CB 0.941 30.634 29.700 -0.011 0.000 1.153 98 E HN 0.924 nan 8.360 nan 0.000 0.539 99 E N 0.298 120.490 120.200 -0.013 0.000 2.383 99 E HA 0.786 5.136 4.350 0.000 0.000 0.275 99 E C -1.193 175.401 176.600 -0.010 0.000 0.918 99 E CA -1.168 55.226 56.400 -0.010 0.000 0.764 99 E CB 2.514 32.212 29.700 -0.004 0.000 1.252 99 E HN 0.010 nan 8.360 nan 0.000 0.449 100 A N 0.950 123.765 122.820 -0.008 0.000 2.599 100 A HA 0.601 4.921 4.320 0.000 0.000 0.290 100 A C -1.599 175.986 177.584 0.001 0.000 1.101 100 A CA -0.715 51.317 52.037 -0.007 0.000 0.674 100 A CB 1.751 20.742 19.000 -0.015 0.000 1.277 100 A HN 0.344 nan 8.150 nan 0.000 0.419 101 V N 1.206 121.121 119.914 0.003 0.000 2.448 101 V HA 0.431 4.551 4.120 0.000 0.000 0.295 101 V C -0.278 175.825 176.094 0.014 0.000 1.025 101 V CA -0.550 61.757 62.300 0.011 0.000 0.859 101 V CB 1.364 33.194 31.823 0.011 0.000 0.988 101 V HN 0.913 nan 8.190 nan 0.000 0.431 102 L N 4.405 125.646 121.223 0.029 0.000 2.534 102 L HA 0.234 4.574 4.340 0.000 0.000 0.271 102 L C 0.192 177.087 176.870 0.042 0.000 1.178 102 L CA 0.898 55.764 54.840 0.043 0.000 0.907 102 L CB 0.119 42.231 42.059 0.088 0.000 1.164 102 L HN 0.722 nan 8.230 nan 0.000 0.482 103 D N 5.684 126.096 120.400 0.020 0.000 2.479 103 D HA 0.091 4.731 4.640 0.000 0.000 0.247 103 D C 0.982 177.282 176.300 -0.000 0.000 1.119 103 D CA -0.342 53.662 54.000 0.006 0.000 0.922 103 D CB 0.451 41.243 40.800 -0.014 0.000 1.014 103 D HN 0.692 nan 8.370 nan 0.000 0.510 104 I N 0.680 121.257 120.570 0.011 0.000 3.620 104 I HA 0.259 4.429 4.170 0.000 0.000 0.305 104 I C 1.094 177.189 176.117 -0.037 0.000 1.243 104 I CA -0.092 61.198 61.300 -0.017 0.000 1.196 104 I CB -0.436 37.546 38.000 -0.029 0.000 1.004 104 I HN 0.337 nan 8.210 nan 0.000 0.487 105 G N 2.379 111.158 108.800 -0.034 0.000 2.602 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.306 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.306 105 G C 0.374 175.250 174.900 -0.040 0.000 1.301 105 G CA 0.556 45.629 45.100 -0.044 0.000 0.974 105 G HN 0.423 nan 8.290 nan 0.000 0.547 106 L N 1.482 122.680 121.223 -0.041 0.000 2.599 106 L HA 0.128 4.468 4.340 0.000 0.000 0.230 106 L C 1.459 178.305 176.870 -0.039 0.000 1.141 106 L CA -0.022 54.798 54.840 -0.033 0.000 0.877 106 L CB -0.750 41.293 42.059 -0.026 0.000 1.009 106 L HN 0.381 nan 8.230 nan 0.000 0.447 107 N N -0.667 118.001 118.700 -0.053 0.000 2.262 107 N HA 0.099 4.839 4.740 0.000 0.000 0.260 107 N C -0.142 175.319 175.510 -0.081 0.000 1.305 107 N CA 0.212 53.218 53.050 -0.072 0.000 0.913 107 N CB 0.374 38.803 38.487 -0.096 0.000 1.116 107 N HN -0.106 nan 8.380 nan 0.000 0.512 108 S N -0.096 115.536 115.700 -0.113 0.000 2.513 108 S HA 0.377 4.847 4.470 0.000 0.000 0.299 108 S C -2.344 172.136 174.600 -0.200 0.000 1.087 108 S CA -0.989 57.144 58.200 -0.112 0.000 1.012 108 S CB 1.933 65.082 63.200 -0.084 0.000 1.044 108 S HN 0.364 nan 8.310 nan 0.000 0.485 109 P HA 0.039 nan 4.420 nan 0.000 0.288 109 P C -0.296 176.896 177.300 -0.180 0.000 1.448 109 P CA 0.271 63.269 63.100 -0.169 0.000 0.764 109 P CB -0.913 30.837 31.700 0.082 0.000 1.472 110 T N 1.702 116.111 114.554 -0.241 0.000 2.934 110 T HA 0.088 4.438 4.350 0.000 0.000 0.306 110 T C -2.254 172.394 174.700 -0.087 0.000 1.042 110 T CA -0.905 61.119 62.100 -0.126 0.000 1.145 110 T CB -0.317 68.479 68.868 -0.121 0.000 0.982 110 T HN 0.012 nan 8.240 nan 0.000 0.544 111 P HA 0.261 nan 4.420 nan 0.000 0.271 111 P C 1.019 178.393 177.300 0.124 0.000 1.226 111 P CA 0.601 63.822 63.100 0.202 0.000 0.765 111 P CB 0.387 32.165 31.700 0.130 0.000 0.835 112 G N 2.019 110.945 108.800 0.210 0.000 2.162 112 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 112 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 112 G C 0.436 175.349 174.900 0.022 0.000 0.976 112 G CA 0.085 45.247 45.100 0.103 0.000 0.655 112 G HN 0.546 nan 8.290 nan 0.000 0.533 113 S N -0.260 115.415 115.700 -0.042 0.000 2.589 113 S HA 0.321 4.791 4.470 0.000 0.000 0.265 113 S C 1.545 176.102 174.600 -0.071 0.000 1.342 113 S CA 0.312 58.441 58.200 -0.118 0.000 1.005 113 S CB 1.226 64.277 63.200 -0.248 0.000 0.909 113 S HN 0.435 nan 8.310 nan 0.000 0.555 114 K N 0.725 121.086 120.400 -0.065 0.000 2.113 114 K HA -0.163 4.157 4.320 0.000 0.000 0.208 114 K C 2.058 178.649 176.600 -0.015 0.000 1.047 114 K CA 1.546 57.819 56.287 -0.024 0.000 0.928 114 K CB -0.750 31.735 32.500 -0.026 0.000 0.716 114 K HN 0.609 nan 8.250 nan 0.000 0.446 115 V N -1.064 118.805 119.914 -0.076 0.000 2.233 115 V HA -0.274 3.846 4.120 0.000 0.000 0.247 115 V C 2.011 178.165 176.094 0.099 0.000 1.050 115 V CA 1.655 63.924 62.300 -0.052 0.000 1.010 115 V CB -1.248 30.480 31.823 -0.158 0.000 0.637 115 V HN 0.198 nan 8.190 nan 0.000 0.444 116 F N 1.312 121.262 119.950 0.001 0.000 2.202 116 F HA -0.107 4.420 4.527 0.000 0.000 0.301 116 F C 2.789 178.605 175.800 0.028 0.000 1.082 116 F CA 0.976 58.985 58.000 0.014 0.000 1.313 116 F CB -0.381 38.633 39.000 0.024 0.000 1.024 116 F HN 0.303 nan 8.300 nan 0.000 0.495 117 A N 0.291 123.247 122.820 0.227 0.000 2.015 117 A HA -0.095 4.225 4.320 0.000 0.000 0.219 117 A C 2.066 179.723 177.584 0.122 0.000 1.163 117 A CA 1.016 53.171 52.037 0.195 0.000 0.646 117 A CB -0.739 18.351 19.000 0.151 0.000 0.806 117 A HN 0.410 nan 8.150 nan 0.000 0.448 118 I N -0.888 119.717 120.570 0.058 0.000 2.333 118 I HA -0.230 3.940 4.170 0.000 0.000 0.246 118 I C 2.748 178.830 176.117 -0.059 0.000 1.106 118 I CA 1.484 62.766 61.300 -0.031 0.000 1.411 118 I CB -0.351 37.630 38.000 -0.031 0.000 1.082 118 I HN 0.522 nan 8.210 nan 0.000 0.420 119 Q N 1.365 121.176 119.800 0.018 0.000 2.124 119 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 119 Q C 2.055 178.015 176.000 -0.067 0.000 0.977 119 Q CA 1.986 57.786 55.803 -0.004 0.000 0.850 119 Q CB -0.057 28.725 28.738 0.075 0.000 0.901 119 Q HN 0.511 nan 8.270 nan 0.000 0.429 120 E N -0.859 119.328 120.200 -0.021 0.000 2.153 120 E HA -0.147 4.203 4.350 0.000 0.000 0.194 120 E C 1.806 178.317 176.600 -0.148 0.000 0.988 120 E CA 1.184 57.572 56.400 -0.019 0.000 0.811 120 E CB -0.315 29.495 29.700 0.183 0.000 0.746 120 E HN 0.518 nan 8.360 nan 0.000 0.466 121 G N 0.461 109.011 108.800 -0.416 0.000 2.408 121 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 121 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 121 G C 1.637 176.307 174.900 -0.383 0.000 1.150 121 G CA 0.666 45.284 45.100 -0.803 0.000 0.776 121 G HN 0.395 nan 8.290 nan 0.000 0.542 122 A N 0.632 123.299 122.820 -0.254 0.000 1.969 122 A HA 0.125 4.445 4.320 0.000 0.000 0.218 122 A C 2.355 179.853 177.584 -0.144 0.000 1.169 122 A CA 1.008 52.943 52.037 -0.170 0.000 0.635 122 A CB -0.269 18.655 19.000 -0.126 0.000 0.810 122 A HN 0.387 nan 8.150 nan 0.000 0.445 123 I N -0.126 120.348 120.570 -0.161 0.000 2.163 123 I HA -0.239 3.931 4.170 0.000 0.000 0.240 123 I C 1.823 177.865 176.117 -0.126 0.000 1.081 123 I CA 1.710 62.910 61.300 -0.165 0.000 1.353 123 I CB -0.651 37.191 38.000 -0.262 0.000 1.054 123 I HN 0.195 nan 8.210 nan 0.000 0.407 124 D N 1.237 121.570 120.400 -0.111 0.000 2.221 124 D HA -0.149 4.491 4.640 0.000 0.000 0.204 124 D C 2.078 178.345 176.300 -0.056 0.000 0.982 124 D CA 1.288 55.254 54.000 -0.056 0.000 0.857 124 D CB -0.127 40.698 40.800 0.041 0.000 0.934 124 D HN 0.363 nan 8.370 nan 0.000 0.475 125 A N -0.717 122.051 122.820 -0.087 0.000 2.168 125 A HA 0.359 4.680 4.320 0.000 0.000 0.215 125 A C 1.949 179.499 177.584 -0.058 0.000 1.152 125 A CA 1.436 53.427 52.037 -0.075 0.000 0.716 125 A CB -0.121 18.819 19.000 -0.099 0.000 0.794 125 A HN 0.313 nan 8.150 nan 0.000 0.465 126 G N -2.584 106.180 108.800 -0.060 0.000 2.296 126 G HA2 -0.106 3.854 3.960 0.000 0.000 0.188 126 G HA3 -0.106 3.854 3.960 0.000 0.000 0.188 126 G C -0.021 174.851 174.900 -0.046 0.000 1.000 126 G CA -0.010 45.062 45.100 -0.046 0.000 0.672 126 G HN 0.310 nan 8.290 nan 0.000 0.483 127 L N 2.004 123.193 121.223 -0.056 0.000 2.464 127 L HA 0.477 4.817 4.340 0.000 0.000 0.264 127 L C -0.137 176.705 176.870 -0.046 0.000 1.199 127 L CA 0.062 54.873 54.840 -0.049 0.000 0.818 127 L CB 0.627 42.653 42.059 -0.056 0.000 1.102 127 L HN 0.120 nan 8.230 nan 0.000 0.473 128 D N 3.574 123.958 120.400 -0.027 0.000 2.441 128 D HA 0.429 5.069 4.640 0.000 0.000 0.231 128 D C -0.627 175.677 176.300 0.006 0.000 1.073 128 D CA 0.064 54.060 54.000 -0.007 0.000 0.850 128 D CB 1.126 41.928 40.800 0.003 0.000 1.062 128 D HN 0.236 nan 8.370 nan 0.000 0.524 129 I N 2.378 122.962 120.570 0.023 0.000 2.533 129 I HA 0.240 4.410 4.170 0.000 0.000 0.290 129 I C -2.476 173.735 176.117 0.156 0.000 1.056 129 I CA -2.309 59.018 61.300 0.046 0.000 1.057 129 I CB 2.526 40.526 38.000 0.001 0.000 1.240 129 I HN -0.107 nan 8.210 nan 0.000 0.423 130 P HA 0.091 nan 4.420 nan 0.000 0.264 130 P C -1.057 176.290 177.300 0.078 0.000 1.229 130 P CA 0.457 63.594 63.100 0.061 0.000 0.780 130 P CB 0.089 31.793 31.700 0.007 0.000 0.808 131 H N 1.682 120.703 119.070 -0.081 0.000 2.949 131 H HA 0.553 5.109 4.556 0.000 0.000 0.310 131 H C -1.094 174.150 175.328 -0.140 0.000 1.405 131 H CA -0.965 55.004 56.048 -0.131 0.000 1.253 131 H CB 1.359 31.045 29.762 -0.128 0.000 1.932 131 H HN 0.138 nan 8.280 nan 0.000 0.602 132 N N 0.705 119.309 118.700 -0.160 0.000 2.607 132 N HA 0.069 4.809 4.740 0.000 0.000 0.271 132 N C -0.076 175.374 175.510 -0.100 0.000 1.142 132 N CA -0.249 52.687 53.050 -0.190 0.000 0.810 132 N CB 1.067 39.439 38.487 -0.191 0.000 1.306 132 N HN 0.543 nan 8.380 nan 0.000 0.536 133 D N 1.429 121.820 120.400 -0.015 0.000 2.230 133 D HA -0.270 4.370 4.640 0.000 0.000 0.189 133 D C 0.534 176.833 176.300 -0.002 0.000 1.006 133 D CA 2.125 56.149 54.000 0.039 0.000 0.853 133 D CB 0.049 40.870 40.800 0.034 0.000 0.959 133 D HN 0.761 nan 8.370 nan 0.000 0.449 134 D N 0.161 120.551 120.400 -0.018 0.000 2.407 134 D HA -0.080 4.560 4.640 0.000 0.000 0.234 134 D C 1.451 177.750 176.300 -0.002 0.000 1.029 134 D CA 0.122 54.120 54.000 -0.004 0.000 0.937 134 D CB 0.018 40.814 40.800 -0.007 0.000 0.882 134 D HN 0.111 nan 8.370 nan 0.000 0.531 135 V N -0.365 119.523 119.914 -0.044 0.000 3.565 135 V HA 0.193 4.313 4.120 0.000 0.000 0.260 135 V C 0.714 176.839 176.094 0.052 0.000 1.231 135 V CA -0.028 62.251 62.300 -0.034 0.000 1.100 135 V CB -0.043 31.633 31.823 -0.246 0.000 0.807 135 V HN 0.190 nan 8.190 nan 0.000 0.454 136 L N 1.001 122.231 121.223 0.012 0.000 2.453 136 L HA 0.518 4.858 4.340 0.000 0.000 0.261 136 L C 0.752 177.697 176.870 0.125 0.000 1.179 136 L CA 0.196 55.098 54.840 0.104 0.000 0.813 136 L CB 0.417 42.525 42.059 0.081 0.000 1.110 136 L HN 0.200 nan 8.230 nan 0.000 0.466 137 A N 1.204 124.108 122.820 0.140 0.000 2.313 137 A HA 0.210 4.530 4.320 0.000 0.000 0.261 137 A C -0.290 177.359 177.584 0.109 0.000 1.090 137 A CA -0.660 51.429 52.037 0.087 0.000 0.807 137 A CB 0.118 19.135 19.000 0.028 0.000 1.055 137 A HN 0.811 nan 8.150 nan 0.000 0.492 138 D N 0.483 120.929 120.400 0.076 0.000 2.389 138 D HA -0.128 4.512 4.640 0.000 0.000 0.247 138 D C 1.062 177.470 176.300 0.179 0.000 1.128 138 D CA -0.503 53.568 54.000 0.119 0.000 0.884 138 D CB 0.411 41.256 40.800 0.075 0.000 1.194 138 D HN 0.821 nan 8.370 nan 0.000 0.441 139 W N 1.839 123.128 121.300 -0.018 0.000 2.256 139 W HA -0.349 4.312 4.660 0.000 0.000 0.311 139 W C 1.482 177.959 176.519 -0.072 0.000 1.258 139 W CA 0.985 58.312 57.345 -0.030 0.000 1.269 139 W CB 0.212 29.672 29.460 -0.001 0.000 1.134 139 W HN 0.455 nan 8.180 nan 0.000 0.518 140 Q N -0.114 119.624 119.800 -0.104 0.000 2.020 140 Q HA -0.203 4.137 4.340 0.000 0.000 0.198 140 Q C 2.210 178.042 176.000 -0.281 0.000 0.974 140 Q CA 1.535 57.190 55.803 -0.248 0.000 0.829 140 Q CB -0.977 27.711 28.738 -0.084 0.000 0.894 140 Q HN 0.399 nan 8.270 nan 0.000 0.433 141 R N 0.313 120.703 120.500 -0.183 0.000 2.200 141 R HA -0.104 4.236 4.340 0.000 0.000 0.234 141 R C 1.673 177.764 176.300 -0.349 0.000 1.127 141 R CA 1.467 57.415 56.100 -0.253 0.000 0.989 141 R CB 0.090 30.209 30.300 -0.302 0.000 0.869 141 R HN 0.209 nan 8.270 nan 0.000 0.459 142 T N -0.016 114.306 114.554 -0.387 0.000 2.904 142 T HA -0.012 4.338 4.350 0.000 0.000 0.267 142 T C 1.692 175.744 174.700 -1.079 0.000 1.059 142 T CA 0.848 62.650 62.100 -0.497 0.000 1.137 142 T CB -0.032 68.619 68.868 -0.361 0.000 0.879 142 T HN 0.344 nan 8.240 nan 0.000 0.467 143 R N 0.416 120.159 120.500 -1.261 0.000 2.057 143 R HA 0.144 4.484 4.340 0.000 0.000 0.229 143 R C 1.785 177.660 176.300 -0.708 0.000 1.136 143 R CA 1.195 56.366 56.100 -1.548 0.000 0.952 143 R CB -0.029 29.761 30.300 -0.850 0.000 0.848 143 R HN 0.492 nan 8.270 nan 0.000 0.430 144 G N -1.508 107.119 108.800 -0.289 0.000 2.215 144 G HA2 -0.090 3.870 3.960 0.000 0.000 0.187 144 G HA3 -0.090 3.870 3.960 0.000 0.000 0.187 144 G C 0.583 175.486 174.900 0.006 0.000 1.039 144 G CA 0.074 45.162 45.100 -0.019 0.000 0.771 144 G HN 0.365 nan 8.290 nan 0.000 0.507 145 A N 0.877 123.708 122.820 0.018 0.000 1.930 145 A HA 0.024 4.344 4.320 0.000 0.000 0.217 145 A C 2.116 179.733 177.584 0.054 0.000 1.175 145 A CA 2.304 54.349 52.037 0.014 0.000 0.627 145 A CB -0.766 18.226 19.000 -0.013 0.000 0.815 145 A HN 1.122 nan 8.150 nan 0.000 0.443 146 H N -0.440 118.592 119.070 -0.063 0.000 2.387 146 H HA -0.070 4.486 4.556 0.000 0.000 0.299 146 H C 1.915 177.231 175.328 -0.019 0.000 1.099 146 H CA 1.596 57.616 56.048 -0.047 0.000 1.315 146 H CB -0.854 28.867 29.762 -0.069 0.000 1.380 146 H HN 0.515 nan 8.280 nan 0.000 0.513 147 I N 0.606 120.776 120.570 -0.666 0.000 2.480 147 I HA -0.001 4.169 4.170 0.000 0.000 0.251 147 I C 2.547 178.594 176.117 -0.116 0.000 1.124 147 I CA 1.005 62.045 61.300 -0.434 0.000 1.444 147 I CB -0.393 37.318 38.000 -0.482 0.000 1.098 147 I HN 0.265 nan 8.210 nan 0.000 0.428 148 A N 0.835 123.603 122.820 -0.086 0.000 1.877 148 A HA -0.230 4.090 4.320 0.000 0.000 0.216 148 A C 2.041 179.615 177.584 -0.016 0.000 1.186 148 A CA 1.818 53.835 52.037 -0.033 0.000 0.620 148 A CB -0.741 18.253 19.000 -0.009 0.000 0.822 148 A HN 0.592 nan 8.150 nan 0.000 0.443 149 E N -1.884 118.320 120.200 0.006 0.000 2.472 149 E HA -0.147 4.203 4.350 0.000 0.000 0.200 149 E C 1.437 178.079 176.600 0.070 0.000 1.046 149 E CA 0.712 57.128 56.400 0.026 0.000 0.871 149 E CB -0.159 29.561 29.700 0.034 0.000 0.806 149 E HN 0.799 nan 8.360 nan 0.000 0.533 150 Y N 1.400 121.643 120.300 -0.095 0.000 2.347 150 Y HA -0.064 4.486 4.550 0.000 0.000 0.294 150 Y C 1.837 177.676 175.900 -0.102 0.000 1.117 150 Y CA 0.864 58.906 58.100 -0.096 0.000 1.184 150 Y CB 0.180 38.563 38.460 -0.128 0.000 1.047 150 Y HN -0.069 nan 8.280 nan 0.000 0.546 151 D N 0.046 120.347 120.400 -0.165 0.000 2.348 151 D HA -0.162 4.479 4.640 0.000 0.000 0.216 151 D C 1.550 177.743 176.300 -0.180 0.000 0.970 151 D CA 0.743 54.592 54.000 -0.251 0.000 0.889 151 D CB 0.177 40.856 40.800 -0.202 0.000 0.912 151 D HN 0.392 nan 8.370 nan 0.000 0.524 152 E N 0.698 120.829 120.200 -0.114 0.000 2.153 152 E HA -0.124 4.226 4.350 0.000 0.000 0.194 152 E C 0.654 177.194 176.600 -0.100 0.000 0.988 152 E CA 0.864 57.217 56.400 -0.078 0.000 0.811 152 E CB -0.155 29.523 29.700 -0.037 0.000 0.746 152 E HN 0.342 nan 8.360 nan 0.000 0.466 153 Q N 0.588 120.302 119.800 -0.144 0.000 3.247 153 Q HA 0.102 4.442 4.340 0.000 0.000 0.326 153 Q C 0.191 176.050 176.000 -0.235 0.000 1.402 153 Q CA -0.529 55.177 55.803 -0.161 0.000 0.994 153 Q CB 0.279 28.921 28.738 -0.160 0.000 1.647 153 Q HN 0.194 nan 8.270 nan 0.000 0.523 154 L N 0.853 121.972 121.223 -0.173 0.000 2.522 154 L HA -0.056 4.284 4.340 0.000 0.000 0.157 154 L C 1.388 178.179 176.870 -0.132 0.000 1.397 154 L CA 2.038 56.780 54.840 -0.164 0.000 2.938 154 L CB -0.161 41.827 42.059 -0.118 0.000 2.913 154 L HN 0.693 nan 8.230 nan 0.000 0.949 155 E N -1.924 118.219 120.200 -0.094 0.000 4.459 155 E HA -0.215 4.135 4.350 0.000 0.000 0.312 155 E C -0.561 175.999 176.600 -0.067 0.000 0.670 155 E CA 1.174 57.532 56.400 -0.070 0.000 1.781 155 E CB -0.950 28.710 29.700 -0.066 0.000 1.823 155 E HN 0.695 nan 8.360 nan 0.000 0.453 156 E N 0.411 120.559 120.200 -0.087 0.000 2.311 156 E HA 0.340 4.690 4.350 0.000 0.000 0.281 156 E C -2.785 173.757 176.600 -0.096 0.000 0.905 156 E CA -1.953 54.403 56.400 -0.073 0.000 0.778 156 E CB 2.058 31.720 29.700 -0.064 0.000 1.240 156 E HN -0.049 nan 8.360 nan 0.000 0.410 157 P HA -0.090 nan 4.420 nan 0.000 0.264 157 P C 0.492 177.726 177.300 -0.110 0.000 1.183 157 P CA -0.140 62.914 63.100 -0.076 0.000 0.763 157 P CB 0.520 32.212 31.700 -0.014 0.000 0.807 158 L N 3.863 124.953 121.223 -0.221 0.000 2.265 158 L HA -0.032 4.309 4.340 0.000 0.000 0.215 158 L C 0.062 176.803 176.870 -0.216 0.000 1.117 158 L CA 1.712 56.362 54.840 -0.317 0.000 0.782 158 L CB -0.751 40.986 42.059 -0.536 0.000 0.914 158 L HN 0.240 nan 8.230 nan 0.000 0.441 159 Y N -2.369 117.940 120.300 0.015 0.000 2.621 159 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 159 Y C 1.374 177.285 175.900 0.018 0.000 1.074 159 Y CA -0.694 57.422 58.100 0.026 0.000 1.149 159 Y CB 0.992 39.485 38.460 0.054 0.000 1.302 159 Y HN -0.211 nan 8.280 nan 0.000 0.501 160 S N 0.031 115.857 115.700 0.210 0.000 2.339 160 S HA 0.255 4.725 4.470 0.000 0.000 0.189 160 S C 0.890 175.546 174.600 0.093 0.000 0.966 160 S CA 0.462 58.726 58.200 0.107 0.000 0.925 160 S CB -0.826 62.415 63.200 0.068 0.000 0.890 160 S HN 0.916 nan 8.310 nan 0.000 0.539 161 G N 1.814 110.652 108.800 0.063 0.000 2.491 161 G HA2 0.179 4.139 3.960 0.000 0.000 0.238 161 G HA3 0.179 4.139 3.960 0.000 0.000 0.238 161 G C -0.635 174.317 174.900 0.087 0.000 1.277 161 G CA -0.231 44.899 45.100 0.050 0.000 0.851 161 G HN 0.549 nan 8.290 nan 0.000 0.573 162 D N 1.507 121.953 120.400 0.077 0.000 2.336 162 D HA 0.090 4.730 4.640 0.000 0.000 0.249 162 D C 0.279 176.649 176.300 0.117 0.000 1.213 162 D CA -0.457 53.601 54.000 0.097 0.000 0.870 162 D CB 0.682 41.509 40.800 0.044 0.000 1.076 162 D HN 0.153 nan 8.370 nan 0.000 0.483 163 F N 3.944 123.902 119.950 0.013 0.000 2.437 163 F HA 0.103 4.630 4.527 0.000 0.000 0.288 163 F C -0.452 175.355 175.800 0.012 0.000 1.085 163 F CA 0.393 58.374 58.000 -0.031 0.000 1.430 163 F CB 0.369 39.312 39.000 -0.096 0.000 1.120 163 F HN 0.397 nan 8.300 nan 0.000 0.556 164 D N -1.584 118.819 120.400 0.005 0.000 3.133 164 D HA 0.224 4.864 4.640 0.000 0.000 0.282 164 D C 0.006 176.341 176.300 0.058 0.000 1.059 164 D CA -0.046 53.897 54.000 -0.095 0.000 0.721 164 D CB 0.118 40.727 40.800 -0.318 0.000 1.558 164 D HN 0.133 nan 8.370 nan 0.000 0.467 165 A N 0.674 123.490 122.820 -0.006 0.000 1.843 165 A HA 0.424 4.744 4.320 0.000 0.000 0.213 165 A C 2.080 179.641 177.584 -0.038 0.000 1.202 165 A CA 2.237 54.265 52.037 -0.014 0.000 0.607 165 A CB -1.061 17.919 19.000 -0.034 0.000 0.847 165 A HN 1.141 nan 8.150 nan 0.000 0.445 166 A N -0.846 121.950 122.820 -0.040 0.000 2.206 166 A HA 0.279 4.599 4.320 0.000 0.000 0.211 166 A C -0.037 177.543 177.584 -0.007 0.000 1.158 166 A CA 0.653 52.666 52.037 -0.041 0.000 0.761 166 A CB -0.464 18.513 19.000 -0.038 0.000 0.801 166 A HN 0.578 nan 8.150 nan 0.000 0.473 167 D N -1.978 118.449 120.400 0.045 0.000 10.877 167 D HA -0.150 4.490 4.640 0.000 0.000 0.348 167 D C -0.731 175.649 176.300 0.133 0.000 3.124 167 D CA 1.014 55.124 54.000 0.183 0.000 2.670 167 D CB -0.522 40.388 40.800 0.184 0.000 1.183 167 D HN 0.293 nan 8.370 nan 0.000 0.937 168 L N 1.976 123.340 121.223 0.234 0.000 2.408 168 L HA 0.245 4.585 4.340 0.000 0.000 0.257 168 L C -1.632 175.397 176.870 0.264 0.000 1.053 168 L CA -1.641 53.303 54.840 0.173 0.000 0.922 168 L CB 1.576 43.669 42.059 0.057 0.000 1.261 168 L HN 0.104 nan 8.230 nan 0.000 0.458 169 P HA -0.101 nan 4.420 nan 0.000 0.225 169 P C 0.929 178.392 177.300 0.272 0.000 1.148 169 P CA 0.798 64.019 63.100 0.202 0.000 0.779 169 P CB 0.435 32.177 31.700 0.070 0.000 0.780 170 E N -1.678 118.651 120.200 0.214 0.000 2.077 170 E HA -0.221 4.129 4.350 0.000 0.000 0.193 170 E C 1.886 178.665 176.600 0.297 0.000 0.989 170 E CA 1.046 57.568 56.400 0.202 0.000 0.800 170 E CB -1.047 28.727 29.700 0.122 0.000 0.746 170 E HN 0.484 nan 8.360 nan 0.000 0.452 171 H N -1.208 117.980 119.070 0.196 0.000 2.394 171 H HA -0.227 4.329 4.556 0.000 0.000 0.297 171 H C 1.908 177.472 175.328 0.393 0.000 1.113 171 H CA 1.175 57.355 56.048 0.221 0.000 1.277 171 H CB -0.107 29.748 29.762 0.156 0.000 1.370 171 H HN 0.251 nan 8.280 nan 0.000 0.506 172 F N 2.010 122.191 119.950 0.385 0.000 2.069 172 F HA -0.244 4.283 4.527 0.000 0.000 0.298 172 F C 1.737 177.656 175.800 0.199 0.000 1.113 172 F CA 2.155 60.350 58.000 0.325 0.000 1.214 172 F CB -0.497 38.585 39.000 0.137 0.000 0.978 172 F HN 0.201 nan 8.300 nan 0.000 0.474 173 D N 0.278 120.753 120.400 0.124 0.000 2.123 173 D HA -0.184 4.456 4.640 0.000 0.000 0.196 173 D C 2.138 178.458 176.300 0.033 0.000 0.992 173 D CA 1.792 55.790 54.000 -0.003 0.000 0.833 173 D CB -0.560 40.317 40.800 0.128 0.000 0.954 173 D HN 0.493 nan 8.370 nan 0.000 0.455 174 E N -0.279 120.018 120.200 0.162 0.000 2.070 174 E HA -0.184 4.166 4.350 0.000 0.000 0.197 174 E C 1.959 178.670 176.600 0.184 0.000 1.004 174 E CA 0.587 57.103 56.400 0.193 0.000 0.805 174 E CB -0.117 29.756 29.700 0.289 0.000 0.744 174 E HN 0.144 nan 8.360 nan 0.000 0.451 175 L N 1.393 122.751 121.223 0.224 0.000 2.023 175 L HA -0.142 4.198 4.340 0.000 0.000 0.205 175 L C 2.418 179.279 176.870 -0.015 0.000 1.073 175 L CA 1.738 56.670 54.840 0.154 0.000 0.745 175 L CB -0.575 41.601 42.059 0.195 0.000 0.900 175 L HN -0.047 nan 8.230 nan 0.000 0.435 176 R N -0.202 120.193 120.500 -0.175 0.000 2.112 176 R HA -0.311 4.029 4.340 0.000 0.000 0.242 176 R C 2.212 178.477 176.300 -0.057 0.000 1.137 176 R CA 2.238 58.226 56.100 -0.187 0.000 0.944 176 R CB -0.603 29.460 30.300 -0.394 0.000 0.857 176 R HN 0.561 nan 8.270 nan 0.000 0.435 177 E N 0.152 120.335 120.200 -0.029 0.000 2.086 177 E HA -0.191 4.159 4.350 0.000 0.000 0.205 177 E C 1.671 178.292 176.600 0.035 0.000 1.027 177 E CA 2.886 59.299 56.400 0.021 0.000 0.830 177 E CB -0.570 29.157 29.700 0.045 0.000 0.751 177 E HN 0.470 nan 8.360 nan 0.000 0.456 178 T N 0.699 115.286 114.554 0.054 0.000 2.977 178 T HA -0.076 4.274 4.350 0.000 0.000 0.271 178 T C 1.685 176.419 174.700 0.058 0.000 1.105 178 T CA 1.185 63.332 62.100 0.077 0.000 1.116 178 T CB -0.149 68.796 68.868 0.129 0.000 0.878 178 T HN 0.150 nan 8.240 nan 0.000 0.509 179 L N -0.169 121.060 121.223 0.010 0.000 2.209 179 L HA 0.111 4.451 4.340 0.000 0.000 0.207 179 L C 1.758 178.625 176.870 -0.006 0.000 1.094 179 L CA 0.446 55.270 54.840 -0.026 0.000 0.790 179 L CB -0.393 41.617 42.059 -0.081 0.000 0.932 179 L HN 0.218 nan 8.230 nan 0.000 0.447 180 L N -0.224 121.003 121.223 0.006 0.000 2.622 180 L HA -0.053 4.287 4.340 0.000 0.000 0.233 180 L C 0.667 177.548 176.870 0.018 0.000 1.156 180 L CA 0.754 55.600 54.840 0.010 0.000 0.866 180 L CB -0.971 41.097 42.059 0.015 0.000 0.980 180 L HN 0.118 nan 8.230 nan 0.000 0.448 181 D N -0.445 119.972 120.400 0.029 0.000 2.383 181 D HA 0.113 4.753 4.640 0.000 0.000 0.252 181 D C 1.508 177.829 176.300 0.034 0.000 1.166 181 D CA 0.550 54.571 54.000 0.036 0.000 0.879 181 D CB 1.524 42.355 40.800 0.051 0.000 1.164 181 D HN 0.084 nan 8.370 nan 0.000 0.462 182 G N 3.812 112.628 108.800 0.028 0.000 2.440 182 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 182 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 182 G C 1.105 176.024 174.900 0.032 0.000 1.154 182 G CA 0.606 45.721 45.100 0.025 0.000 0.767 182 G HN 0.597 nan 8.290 nan 0.000 0.552 183 D N 0.371 120.793 120.400 0.036 0.000 2.137 183 D HA -0.133 4.507 4.640 0.000 0.000 0.193 183 D C 1.551 177.884 176.300 0.055 0.000 0.993 183 D CA 0.570 54.594 54.000 0.039 0.000 0.846 183 D CB -0.401 40.421 40.800 0.037 0.000 0.990 183 D HN 0.277 nan 8.370 nan 0.000 0.448 184 I N 2.167 122.783 120.570 0.077 0.000 2.818 184 I HA -0.283 3.887 4.170 0.000 0.000 0.164 184 I C -0.357 175.838 176.117 0.129 0.000 0.901 184 I CA 0.481 61.857 61.300 0.127 0.000 2.707 184 I CB 0.232 38.335 38.000 0.171 0.000 0.628 184 I HN 0.087 nan 8.210 nan 0.000 0.354 185 E N 8.230 128.491 120.200 0.102 0.000 2.159 185 E HA 0.203 4.553 4.350 0.000 0.000 0.272 185 E C -0.103 176.587 176.600 0.151 0.000 1.138 185 E CA -0.318 56.124 56.400 0.071 0.000 0.915 185 E CB 0.530 30.228 29.700 -0.004 0.000 1.028 185 E HN 0.501 nan 8.360 nan 0.000 0.423 186 L N 0.000 121.311 121.223 0.146 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.945 54.840 0.175 0.000 0.813 186 L CB 0.000 42.111 42.059 0.087 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502