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 1k73_1_O 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 0.000 177.349 177.584 -0.391 0.000 1.274 1 A CA 0.000 51.755 52.037 -0.470 0.000 0.836 1 A CB 0.000 18.589 19.000 -0.685 0.000 0.831 2 T N 0.228 114.459 114.554 -0.539 0.000 2.896 2 T HA 0.431 4.781 4.350 0.000 0.000 0.263 2 T C 0.983 175.645 174.700 -0.064 0.000 1.050 2 T CA 1.699 63.671 62.100 -0.214 0.000 1.140 2 T CB 0.001 68.803 68.868 -0.111 0.000 0.877 2 T HN 1.426 nan 8.240 nan 0.000 0.457 3 G N 0.140 108.944 108.800 0.006 0.000 2.554 3 G HA2 0.440 4.400 3.960 0.000 0.000 0.306 3 G HA3 0.440 4.400 3.960 0.000 0.000 0.306 3 G C -2.429 172.518 174.900 0.079 0.000 1.320 3 G CA -0.804 44.321 45.100 0.042 0.000 0.800 3 G HN -0.195 nan 8.290 nan 0.000 0.481 4 P HA 0.027 nan 4.420 nan 0.000 0.220 4 P C 1.594 178.932 177.300 0.062 0.000 1.148 4 P CA 0.734 63.865 63.100 0.051 0.000 0.803 4 P CB 0.285 32.003 31.700 0.031 0.000 0.782 5 R N -2.126 118.417 120.500 0.072 0.000 2.276 5 R HA 0.042 4.383 4.340 0.000 0.000 0.196 5 R C 0.493 176.833 176.300 0.067 0.000 0.961 5 R CA -0.260 55.872 56.100 0.054 0.000 1.024 5 R CB -0.345 29.979 30.300 0.040 0.000 0.940 5 R HN 0.112 nan 8.270 nan 0.000 0.480 6 Y N 1.766 122.064 120.300 -0.003 0.000 2.702 6 Y HA -0.075 4.475 4.550 0.000 0.000 0.336 6 Y C -0.213 175.684 175.900 -0.005 0.000 1.235 6 Y CA 0.351 58.449 58.100 -0.003 0.000 1.492 6 Y CB 0.494 38.953 38.460 -0.002 0.000 1.308 6 Y HN -0.226 nan 8.280 nan 0.000 0.589 7 K N 4.929 124.984 120.400 -0.576 0.000 2.281 7 K HA 0.456 4.776 4.320 0.000 0.000 0.272 7 K C -1.955 174.450 176.600 -0.325 0.000 1.048 7 K CA -0.471 55.610 56.287 -0.344 0.000 0.898 7 K CB 0.572 32.906 32.500 -0.276 0.000 1.128 7 K HN 0.435 nan 8.250 nan 0.000 0.460 8 V N 7.526 127.418 119.914 -0.036 0.000 2.383 8 V HA 0.360 4.480 4.120 0.000 0.000 0.275 8 V C -1.901 174.196 176.094 0.005 0.000 1.036 8 V CA -1.868 60.477 62.300 0.073 0.000 0.889 8 V CB 0.978 32.885 31.823 0.140 0.000 0.985 8 V HN 0.827 nan 8.190 nan 0.000 0.459 9 P HA 0.118 nan 4.420 nan 0.000 0.269 9 P C 0.111 177.399 177.300 -0.020 0.000 1.217 9 P CA -0.106 62.984 63.100 -0.016 0.000 0.783 9 P CB 0.376 32.083 31.700 0.013 0.000 0.898 10 M N 1.279 120.839 119.600 -0.066 0.000 2.252 10 M HA 0.036 4.516 4.480 0.000 0.000 0.333 10 M C 1.994 178.298 176.300 0.006 0.000 1.111 10 M CA 0.374 55.624 55.300 -0.082 0.000 1.140 10 M CB 0.241 32.687 32.600 -0.255 0.000 1.538 10 M HN 0.401 nan 8.290 nan 0.000 0.448 11 R N 1.625 122.140 120.500 0.025 0.000 2.115 11 R HA -0.171 4.169 4.340 0.000 0.000 0.239 11 R C 1.737 178.092 176.300 0.092 0.000 1.133 11 R CA 2.036 58.168 56.100 0.054 0.000 0.935 11 R CB -0.059 30.270 30.300 0.048 0.000 0.853 11 R HN 0.601 nan 8.270 nan 0.000 0.433 12 R N -0.258 120.334 120.500 0.153 0.000 2.341 12 R HA -0.124 4.216 4.340 0.000 0.000 0.213 12 R C 2.064 178.486 176.300 0.204 0.000 1.082 12 R CA 0.831 57.040 56.100 0.182 0.000 1.017 12 R CB -0.105 30.323 30.300 0.214 0.000 0.860 12 R HN 0.100 nan 8.270 nan 0.000 0.473 13 R N 0.985 121.608 120.500 0.205 0.000 2.156 13 R HA 0.067 4.407 4.340 0.000 0.000 0.207 13 R C 1.820 178.178 176.300 0.096 0.000 1.040 13 R CA 0.953 57.153 56.100 0.168 0.000 1.013 13 R CB 0.038 30.422 30.300 0.141 0.000 0.931 13 R HN 0.002 nan 8.270 nan 0.000 0.465 14 R N 0.631 121.177 120.500 0.078 0.000 2.070 14 R HA -0.075 4.265 4.340 0.000 0.000 0.233 14 R C 1.754 178.087 176.300 0.054 0.000 1.137 14 R CA 1.947 58.083 56.100 0.060 0.000 0.945 14 R CB -0.301 30.031 30.300 0.053 0.000 0.845 14 R HN 0.371 nan 8.270 nan 0.000 0.430 15 E N 0.464 120.697 120.200 0.055 0.000 2.510 15 E HA -0.023 4.327 4.350 0.000 0.000 0.202 15 E C 0.402 177.025 176.600 0.039 0.000 1.072 15 E CA 0.419 56.845 56.400 0.043 0.000 0.883 15 E CB 0.038 29.763 29.700 0.041 0.000 0.818 15 E HN 0.392 nan 8.360 nan 0.000 0.548 16 A N 1.305 124.153 122.820 0.047 0.000 2.687 16 A HA -0.308 4.012 4.320 0.000 0.000 0.299 16 A C 1.139 178.736 177.584 0.023 0.000 1.497 16 A CA 1.350 53.410 52.037 0.038 0.000 0.751 16 A CB -1.672 17.345 19.000 0.030 0.000 1.048 16 A HN 0.414 nan 8.150 nan 0.000 0.464 17 R N -1.361 119.152 120.500 0.022 0.000 2.257 17 R HA 0.131 4.471 4.340 0.000 0.000 0.195 17 R C 0.015 176.288 176.300 -0.045 0.000 0.921 17 R CA 0.991 57.088 56.100 -0.005 0.000 1.069 17 R CB 0.436 30.736 30.300 0.001 0.000 1.115 17 R HN 0.457 nan 8.270 nan 0.000 0.571 18 T N 1.203 115.719 114.554 -0.063 0.000 2.792 18 T HA 0.114 4.465 4.350 0.000 0.000 0.280 18 T C -1.189 173.400 174.700 -0.184 0.000 0.990 18 T CA -0.633 61.337 62.100 -0.217 0.000 0.960 18 T CB 2.195 70.769 68.868 -0.490 0.000 0.939 18 T HN -0.042 nan 8.240 nan 0.000 0.439 19 D N 2.295 122.596 120.400 -0.165 0.000 2.428 19 D HA 0.125 4.765 4.640 0.000 0.000 0.221 19 D C 0.183 176.426 176.300 -0.096 0.000 1.123 19 D CA -0.381 53.595 54.000 -0.040 0.000 0.869 19 D CB 0.465 41.261 40.800 -0.006 0.000 1.032 19 D HN 0.517 nan 8.370 nan 0.000 0.506 20 Y N 2.022 122.333 120.300 0.017 0.000 2.421 20 Y HA -0.125 4.426 4.550 0.000 0.000 0.292 20 Y C 2.341 178.194 175.900 -0.079 0.000 1.136 20 Y CA 0.868 58.944 58.100 -0.041 0.000 1.255 20 Y CB 0.059 38.471 38.460 -0.081 0.000 0.991 20 Y HN 0.613 nan 8.280 nan 0.000 0.552 21 H N -0.646 118.499 119.070 0.125 0.000 2.395 21 H HA -0.139 4.417 4.556 0.000 0.000 0.299 21 H C 2.041 177.391 175.328 0.037 0.000 1.070 21 H CA 1.567 57.659 56.048 0.073 0.000 1.356 21 H CB 0.052 29.846 29.762 0.053 0.000 1.401 21 H HN 0.442 nan 8.280 nan 0.000 0.524 22 Q N 1.042 120.916 119.800 0.123 0.000 2.123 22 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 22 Q C 2.429 178.438 176.000 0.015 0.000 0.966 22 Q CA 0.835 56.672 55.803 0.056 0.000 0.845 22 Q CB 0.225 28.978 28.738 0.026 0.000 0.907 22 Q HN 0.224 nan 8.270 nan 0.000 0.439 23 R N 0.128 120.613 120.500 -0.025 0.000 2.080 23 R HA -0.202 4.138 4.340 0.000 0.000 0.236 23 R C 2.317 178.611 176.300 -0.009 0.000 1.137 23 R CA 1.586 57.654 56.100 -0.053 0.000 0.943 23 R CB -0.521 29.694 30.300 -0.142 0.000 0.846 23 R HN 0.334 nan 8.270 nan 0.000 0.431 24 L N 1.062 122.292 121.223 0.013 0.000 2.013 24 L HA -0.163 4.178 4.340 0.000 0.000 0.212 24 L C 2.161 179.043 176.870 0.019 0.000 1.073 24 L CA 1.907 56.757 54.840 0.017 0.000 0.753 24 L CB -0.517 41.546 42.059 0.007 0.000 0.890 24 L HN 0.119 nan 8.230 nan 0.000 0.432 25 R N -1.369 119.150 120.500 0.030 0.000 2.096 25 R HA -0.138 4.202 4.340 0.000 0.000 0.235 25 R C 2.087 178.398 176.300 0.019 0.000 1.127 25 R CA 1.253 57.371 56.100 0.030 0.000 0.968 25 R CB -0.429 29.896 30.300 0.041 0.000 0.861 25 R HN 0.269 nan 8.270 nan 0.000 0.440 26 L N 0.366 121.596 121.223 0.012 0.000 2.027 26 L HA -0.098 4.242 4.340 0.000 0.000 0.206 26 L C 1.890 178.763 176.870 0.005 0.000 1.074 26 L CA 1.644 56.488 54.840 0.006 0.000 0.745 26 L CB -0.719 41.337 42.059 -0.005 0.000 0.898 26 L HN 0.226 nan 8.230 nan 0.000 0.433 27 L N -0.904 120.321 121.223 0.003 0.000 2.456 27 L HA -0.172 4.168 4.340 0.000 0.000 0.224 27 L C 2.384 179.258 176.870 0.006 0.000 1.148 27 L CA 0.462 55.304 54.840 0.004 0.000 0.825 27 L CB -0.553 41.509 42.059 0.005 0.000 0.937 27 L HN 0.259 nan 8.230 nan 0.000 0.450 28 K N 0.350 120.755 120.400 0.009 0.000 2.057 28 K HA -0.153 4.167 4.320 0.000 0.000 0.207 28 K C 2.348 178.952 176.600 0.007 0.000 1.049 28 K CA 1.728 58.020 56.287 0.009 0.000 0.931 28 K CB -0.372 32.136 32.500 0.012 0.000 0.714 28 K HN 0.444 nan 8.250 nan 0.000 0.440 29 S N -0.049 115.655 115.700 0.007 0.000 2.419 29 S HA -0.113 4.357 4.470 0.000 0.000 0.235 29 S C 1.670 176.273 174.600 0.004 0.000 1.019 29 S CA 1.376 59.580 58.200 0.006 0.000 0.982 29 S CB -0.608 62.596 63.200 0.007 0.000 0.789 29 S HN 0.483 nan 8.310 nan 0.000 0.490 30 G N 0.811 109.614 108.800 0.004 0.000 2.168 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 30 G C 0.001 174.902 174.900 0.002 0.000 0.977 30 G CA 0.689 45.791 45.100 0.003 0.000 0.659 30 G HN 0.659 nan 8.290 nan 0.000 0.533 31 K N 0.242 120.643 120.400 0.002 0.000 2.139 31 K HA 0.549 4.869 4.320 0.000 0.000 0.243 31 K C -2.466 174.134 176.600 0.000 0.000 0.983 31 K CA -2.112 54.176 56.287 0.002 0.000 0.890 31 K CB 1.211 33.713 32.500 0.004 0.000 1.090 31 K HN -0.037 nan 8.250 nan 0.000 0.445 32 P HA 0.134 nan 4.420 nan 0.000 0.272 32 P C -0.968 176.329 177.300 -0.005 0.000 1.223 32 P CA -0.161 62.936 63.100 -0.004 0.000 0.784 32 P CB 0.613 32.309 31.700 -0.006 0.000 0.923 33 R N 1.321 121.816 120.500 -0.008 0.000 2.407 33 R HA 0.453 4.793 4.340 0.000 0.000 0.303 33 R C -0.651 175.641 176.300 -0.014 0.000 0.981 33 R CA -0.989 55.106 56.100 -0.010 0.000 0.905 33 R CB 0.764 31.055 30.300 -0.015 0.000 1.099 33 R HN 0.339 nan 8.270 nan 0.000 0.459 34 L N 4.388 125.604 121.223 -0.012 0.000 2.288 34 L HA 0.231 4.571 4.340 0.000 0.000 0.283 34 L C -0.913 175.943 176.870 -0.024 0.000 1.072 34 L CA -0.298 54.531 54.840 -0.019 0.000 0.862 34 L CB 1.201 43.251 42.059 -0.014 0.000 1.245 34 L HN 0.306 nan 8.230 nan 0.000 0.432 35 V N 5.480 125.376 119.914 -0.030 0.000 2.397 35 V HA 0.442 4.562 4.120 0.000 0.000 0.262 35 V C 0.835 176.902 176.094 -0.045 0.000 1.047 35 V CA -0.024 62.254 62.300 -0.037 0.000 1.003 35 V CB 0.342 32.144 31.823 -0.035 0.000 1.037 35 V HN 0.876 nan 8.190 nan 0.000 0.480 36 A N 7.617 130.406 122.820 -0.053 0.000 2.253 36 A HA 0.801 5.121 4.320 0.000 0.000 0.316 36 A C -0.016 177.525 177.584 -0.072 0.000 1.327 36 A CA -0.649 51.349 52.037 -0.066 0.000 0.917 36 A CB 0.312 19.268 19.000 -0.074 0.000 1.162 36 A HN 0.642 nan 8.150 nan 0.000 0.535 37 R N 1.845 122.303 120.500 -0.070 0.000 2.750 37 R HA 0.600 4.940 4.340 0.000 0.000 0.281 37 R C -0.790 175.469 176.300 -0.068 0.000 0.972 37 R CA -0.484 55.577 56.100 -0.064 0.000 0.912 37 R CB 2.064 32.335 30.300 -0.049 0.000 1.187 37 R HN 0.807 nan 8.270 nan 0.000 0.464 38 K N 0.007 120.374 120.400 -0.055 0.000 2.350 38 K HA 0.623 4.943 4.320 0.000 0.000 0.241 38 K C -0.437 176.150 176.600 -0.021 0.000 0.994 38 K CA -0.704 55.556 56.287 -0.046 0.000 0.839 38 K CB 2.347 34.820 32.500 -0.045 0.000 1.244 38 K HN 0.470 nan 8.250 nan 0.000 0.443 39 S N -0.504 115.192 115.700 -0.006 0.000 2.651 39 S HA 0.245 4.715 4.470 0.000 0.000 0.279 39 S C 0.151 174.752 174.600 0.002 0.000 1.148 39 S CA -0.709 57.502 58.200 0.018 0.000 0.837 39 S CB 1.134 64.377 63.200 0.071 0.000 1.138 39 S HN 0.639 nan 8.310 nan 0.000 0.478 40 N N 1.322 120.023 118.700 0.002 0.000 2.149 40 N HA -0.018 4.722 4.740 0.000 0.000 0.188 40 N C 0.987 176.468 175.510 -0.050 0.000 1.019 40 N CA 1.343 54.383 53.050 -0.016 0.000 0.857 40 N CB -0.120 38.361 38.487 -0.009 0.000 0.997 40 N HN 0.538 nan 8.380 nan 0.000 0.426 41 K N -1.234 119.114 120.400 -0.087 0.000 2.367 41 K HA 0.131 4.451 4.320 0.000 0.000 0.195 41 K C 0.144 176.494 176.600 -0.416 0.000 1.060 41 K CA 0.220 56.355 56.287 -0.254 0.000 1.022 41 K CB 0.692 32.988 32.500 -0.339 0.000 0.894 41 K HN 0.206 nan 8.250 nan 0.000 0.540 42 H N -0.890 118.180 119.070 0.000 0.000 2.906 42 H HA 0.446 5.002 4.556 0.000 0.000 0.337 42 H C -1.083 174.155 175.328 -0.151 0.000 1.257 42 H CA -0.811 55.195 56.048 -0.069 0.000 1.192 42 H CB 2.054 31.779 29.762 -0.062 0.000 1.912 42 H HN -0.316 nan 8.280 nan 0.000 0.573 43 V N 1.334 121.188 119.914 -0.100 0.000 2.612 43 V HA 0.284 4.404 4.120 0.000 0.000 0.301 43 V C -0.401 175.532 176.094 -0.269 0.000 1.059 43 V CA -0.636 61.577 62.300 -0.145 0.000 0.886 43 V CB 2.615 34.388 31.823 -0.083 0.000 1.007 43 V HN 0.640 nan 8.190 nan 0.000 0.426 44 R N 4.039 124.407 120.500 -0.221 0.000 2.664 44 R HA 0.898 5.238 4.340 0.000 0.000 0.286 44 R C -0.794 175.444 176.300 -0.103 0.000 0.967 44 R CA -0.180 55.807 56.100 -0.188 0.000 0.933 44 R CB 1.968 32.188 30.300 -0.134 0.000 1.146 44 R HN 0.819 nan 8.270 nan 0.000 0.468 45 A N 3.802 126.575 122.820 -0.078 0.000 2.385 45 A HA 0.421 4.741 4.320 0.000 0.000 0.290 45 A C -1.403 176.156 177.584 -0.043 0.000 1.094 45 A CA -0.691 51.308 52.037 -0.063 0.000 0.729 45 A CB 1.595 20.550 19.000 -0.076 0.000 1.194 45 A HN 0.757 nan 8.150 nan 0.000 0.442 46 Q N 1.179 120.957 119.800 -0.036 0.000 2.394 46 Q HA 0.624 4.964 4.340 0.000 0.000 0.273 46 Q C -1.284 174.700 176.000 -0.026 0.000 1.089 46 Q CA -0.631 55.157 55.803 -0.025 0.000 0.812 46 Q CB 2.905 31.632 28.738 -0.018 0.000 1.353 46 Q HN 0.682 nan 8.270 nan 0.000 0.438 47 L N 2.581 123.791 121.223 -0.022 0.000 2.295 47 L HA 0.494 4.834 4.340 0.000 0.000 0.281 47 L C -1.054 175.807 176.870 -0.015 0.000 1.018 47 L CA -0.744 54.084 54.840 -0.020 0.000 0.841 47 L CB 1.238 43.285 42.059 -0.020 0.000 1.218 47 L HN 0.372 nan 8.230 nan 0.000 0.424 48 V N 2.182 122.087 119.914 -0.015 0.000 2.547 48 V HA 0.493 4.613 4.120 0.000 0.000 0.299 48 V C 0.294 176.382 176.094 -0.010 0.000 1.040 48 V CA -0.384 61.908 62.300 -0.013 0.000 0.913 48 V CB 1.938 33.752 31.823 -0.016 0.000 0.992 48 V HN 0.666 nan 8.190 nan 0.000 0.449 49 T N 3.291 117.841 114.554 -0.007 0.000 2.940 49 T HA 0.654 5.004 4.350 0.000 0.000 0.288 49 T C -0.883 173.815 174.700 -0.003 0.000 1.045 49 T CA -0.487 61.610 62.100 -0.005 0.000 1.018 49 T CB 1.365 70.231 68.868 -0.004 0.000 1.151 49 T HN 0.358 nan 8.240 nan 0.000 0.529 50 L N 2.115 123.338 121.223 -0.001 0.000 2.371 50 L HA 0.717 5.057 4.340 0.000 0.000 0.272 50 L C 0.619 177.491 176.870 0.003 0.000 1.124 50 L CA 0.492 55.333 54.840 0.002 0.000 0.816 50 L CB 0.914 42.975 42.059 0.003 0.000 1.129 50 L HN 0.807 nan 8.230 nan 0.000 0.448 51 G N 3.081 111.883 108.800 0.005 0.000 2.642 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 51 G C -2.327 172.577 174.900 0.007 0.000 1.341 51 G CA -0.793 44.310 45.100 0.005 0.000 0.916 51 G HN 0.492 nan 8.290 nan 0.000 0.474 52 P HA -0.023 nan 4.420 nan 0.000 0.218 52 P C 0.871 178.175 177.300 0.007 0.000 1.149 52 P CA 0.934 64.037 63.100 0.006 0.000 0.817 52 P CB 0.362 32.065 31.700 0.004 0.000 0.785 53 N N -1.228 117.476 118.700 0.008 0.000 2.200 53 N HA 0.303 5.043 4.740 0.000 0.000 0.224 53 N C 0.696 176.213 175.510 0.012 0.000 1.179 53 N CA 0.540 53.595 53.050 0.009 0.000 0.877 53 N CB 1.615 40.107 38.487 0.007 0.000 1.072 53 N HN 0.134 nan 8.380 nan 0.000 0.519 54 G N 0.225 109.033 108.800 0.013 0.000 2.369 54 G HA2 -0.091 3.869 3.960 0.000 0.000 0.307 54 G HA3 -0.091 3.869 3.960 0.000 0.000 0.307 54 G C -1.862 173.043 174.900 0.009 0.000 1.327 54 G CA -0.885 44.224 45.100 0.014 0.000 0.963 54 G HN -0.072 nan 8.290 nan 0.000 0.590 55 D N 0.406 120.810 120.400 0.007 0.000 2.378 55 D HA 0.394 5.034 4.640 0.000 0.000 0.238 55 D C -0.402 175.898 176.300 0.000 0.000 1.180 55 D CA 0.548 54.548 54.000 0.001 0.000 0.895 55 D CB 0.806 41.602 40.800 -0.005 0.000 1.192 55 D HN 0.294 nan 8.370 nan 0.000 0.438 56 D N 0.443 120.842 120.400 -0.002 0.000 2.492 56 D HA 0.201 4.842 4.640 0.000 0.000 0.248 56 D C -0.565 175.733 176.300 -0.004 0.000 1.101 56 D CA -0.324 53.675 54.000 -0.002 0.000 0.840 56 D CB 1.555 42.355 40.800 -0.001 0.000 1.209 56 D HN 0.018 nan 8.370 nan 0.000 0.524 57 T N 2.743 117.295 114.554 -0.004 0.000 2.743 57 T HA 0.173 4.523 4.350 0.000 0.000 0.293 57 T C 1.383 176.080 174.700 -0.005 0.000 0.945 57 T CA -0.358 61.739 62.100 -0.005 0.000 1.030 57 T CB 0.959 69.824 68.868 -0.004 0.000 0.912 57 T HN 0.097 nan 8.240 nan 0.000 0.483 58 L N 2.546 123.765 121.223 -0.006 0.000 2.477 58 L HA 0.534 4.874 4.340 0.000 0.000 0.220 58 L C 1.066 177.932 176.870 -0.006 0.000 1.106 58 L CA 0.401 55.238 54.840 -0.006 0.000 0.851 58 L CB -0.282 41.773 42.059 -0.006 0.000 0.994 58 L HN 0.781 nan 8.230 nan 0.000 0.462 59 A N -1.447 121.368 122.820 -0.009 0.000 2.594 59 A HA 0.733 5.053 4.320 0.000 0.000 0.296 59 A C -0.655 176.921 177.584 -0.012 0.000 1.056 59 A CA 0.044 52.075 52.037 -0.010 0.000 0.693 59 A CB 1.080 20.071 19.000 -0.015 0.000 1.278 59 A HN -0.004 nan 8.150 nan 0.000 0.408 60 S N -0.118 115.577 115.700 -0.009 0.000 2.615 60 S HA 0.990 5.460 4.470 0.000 0.000 0.269 60 S C -0.701 173.897 174.600 -0.004 0.000 1.161 60 S CA -0.137 58.058 58.200 -0.008 0.000 0.817 60 S CB 1.433 64.636 63.200 0.004 0.000 1.131 60 S HN 2.600 nan 8.310 nan 0.000 0.467 61 A N 1.247 124.064 122.820 -0.005 0.000 2.517 61 A HA 0.740 5.060 4.320 0.000 0.000 0.297 61 A C -1.477 176.122 177.584 0.024 0.000 1.050 61 A CA -0.517 51.521 52.037 0.002 0.000 0.694 61 A CB 1.302 20.273 19.000 -0.048 0.000 1.277 61 A HN 0.995 nan 8.150 nan 0.000 0.400 62 H N 1.677 120.715 119.070 -0.053 0.000 2.572 62 H HA 0.435 4.991 4.556 0.000 0.000 0.359 62 H C 1.257 176.544 175.328 -0.068 0.000 1.134 62 H CA 0.313 56.318 56.048 -0.070 0.000 1.187 62 H CB 2.384 32.085 29.762 -0.100 0.000 1.597 62 H HN 0.799 nan 8.280 nan 0.000 0.524 63 S N 2.230 117.861 115.700 -0.116 0.000 2.442 63 S HA -0.205 4.265 4.470 0.000 0.000 0.236 63 S C 1.940 176.665 174.600 0.208 0.000 1.007 63 S CA 1.362 59.577 58.200 0.026 0.000 0.965 63 S CB -0.295 62.930 63.200 0.042 0.000 0.773 63 S HN 0.625 nan 8.310 nan 0.000 0.504 64 S N 3.302 119.206 115.700 0.341 0.000 2.345 64 S HA -0.162 4.308 4.470 0.000 0.000 0.219 64 S C 1.511 176.184 174.600 0.122 0.000 1.031 64 S CA 0.965 59.249 58.200 0.140 0.000 0.984 64 S CB -1.040 62.002 63.200 -0.265 0.000 0.874 64 S HN 0.776 nan 8.310 nan 0.000 0.451 65 D N 1.079 121.534 120.400 0.092 0.000 2.355 65 D HA 0.010 4.651 4.640 0.000 0.000 0.253 65 D C 1.370 177.798 176.300 0.213 0.000 1.187 65 D CA -0.013 54.054 54.000 0.112 0.000 0.900 65 D CB -0.021 40.833 40.800 0.090 0.000 0.915 65 D HN 0.353 nan 8.370 nan 0.000 0.516 66 L N 0.980 122.314 121.223 0.184 0.000 2.168 66 L HA 0.174 4.514 4.340 0.000 0.000 0.203 66 L C 2.501 179.566 176.870 0.325 0.000 1.078 66 L CA 1.119 56.060 54.840 0.170 0.000 0.780 66 L CB -0.689 41.315 42.059 -0.091 0.000 0.939 66 L HN 0.105 nan 8.230 nan 0.000 0.451 67 A N -0.771 122.238 122.820 0.315 0.000 1.986 67 A HA -0.297 4.023 4.320 0.000 0.000 0.220 67 A C 2.210 179.909 177.584 0.191 0.000 1.171 67 A CA 1.792 54.006 52.037 0.295 0.000 0.640 67 A CB -0.761 18.360 19.000 0.203 0.000 0.811 67 A HN 0.585 nan 8.150 nan 0.000 0.451 68 E N -1.782 118.492 120.200 0.124 0.000 2.393 68 E HA -0.216 4.134 4.350 0.000 0.000 0.201 68 E C 0.422 176.860 176.600 -0.269 0.000 1.025 68 E CA 1.133 57.481 56.400 -0.086 0.000 0.856 68 E CB -0.144 29.468 29.700 -0.148 0.000 0.771 68 E HN 0.820 nan 8.360 nan 0.000 0.526 69 Y N -1.669 118.689 120.300 0.097 0.000 2.557 69 Y HA 0.340 4.890 4.550 0.000 0.000 0.247 69 Y C 1.092 177.080 175.900 0.147 0.000 1.164 69 Y CA 0.195 58.355 58.100 0.099 0.000 1.218 69 Y CB 1.810 40.316 38.460 0.076 0.000 1.210 69 Y HN 0.117 nan 8.280 nan 0.000 0.529 70 G N -1.044 107.926 108.800 0.282 0.000 2.148 70 G HA2 -0.226 3.734 3.960 0.000 0.000 0.157 70 G HA3 -0.226 3.734 3.960 0.000 0.000 0.157 70 G C -0.289 174.856 174.900 0.408 0.000 1.012 70 G CA -0.676 44.597 45.100 0.289 0.000 0.677 70 G HN 0.317 nan 8.290 nan 0.000 0.506 71 W N 1.252 122.617 121.300 0.107 0.000 2.345 71 W HA 0.590 5.250 4.660 0.000 0.000 0.308 71 W C 0.415 176.911 176.519 -0.037 0.000 1.273 71 W CA -0.092 57.230 57.345 -0.037 0.000 1.243 71 W CB 0.966 30.399 29.460 -0.046 0.000 1.260 71 W HN 0.267 nan 8.180 nan 0.000 0.509 72 E N 3.786 123.627 120.200 -0.597 0.000 2.693 72 E HA 0.289 4.639 4.350 0.000 0.000 0.214 72 E C -0.213 175.710 176.600 -1.130 0.000 0.990 72 E CA -0.043 56.046 56.400 -0.518 0.000 1.047 72 E CB 0.473 30.071 29.700 -0.171 0.000 1.039 72 E HN 0.372 nan 8.360 nan 0.000 0.475 73 A N 0.928 122.779 122.820 -1.616 0.000 2.344 73 A HA 0.714 5.034 4.320 0.000 0.000 0.307 73 A C -2.636 174.673 177.584 -0.459 0.000 1.151 73 A CA -1.565 49.702 52.037 -1.282 0.000 0.842 73 A CB 0.619 18.819 19.000 -1.333 0.000 1.350 73 A HN -0.005 nan 8.150 nan 0.000 0.459 74 P HA 0.121 nan 4.420 nan 0.000 0.270 74 P C 0.542 177.968 177.300 0.210 0.000 1.227 74 P CA 0.677 63.732 63.100 -0.074 0.000 0.788 74 P CB 0.427 32.011 31.700 -0.192 0.000 0.926 75 T N -3.747 110.882 114.554 0.126 0.000 3.145 75 T HA 0.298 4.648 4.350 0.000 0.000 0.281 75 T C 0.999 175.733 174.700 0.056 0.000 1.003 75 T CA -0.083 62.122 62.100 0.175 0.000 0.901 75 T CB -0.449 68.568 68.868 0.248 0.000 1.112 75 T HN 0.416 nan 8.240 nan 0.000 0.535 76 G N 2.100 110.909 108.800 0.016 0.000 4.291 76 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 76 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 76 G C -0.319 174.610 174.900 0.047 0.000 1.264 76 G CA -0.813 44.288 45.100 0.001 0.000 1.039 76 G HN 0.619 nan 8.290 nan 0.000 0.578 77 N N -1.540 117.213 118.700 0.088 0.000 2.761 77 N HA 0.445 5.186 4.740 0.000 0.000 0.283 77 N C 1.259 176.833 175.510 0.106 0.000 1.377 77 N CA -1.091 52.032 53.050 0.122 0.000 0.791 77 N CB 0.726 39.319 38.487 0.177 0.000 1.540 77 N HN -0.251 nan 8.380 nan 0.000 0.539 78 M N -0.733 118.943 119.600 0.127 0.000 2.065 78 M HA -0.021 4.460 4.480 0.000 0.000 0.259 78 M C -0.880 175.442 176.300 0.037 0.000 1.069 78 M CA 1.908 57.249 55.300 0.069 0.000 1.110 78 M CB -2.323 30.297 32.600 0.034 0.000 1.328 78 M HN 0.482 nan 8.290 nan 0.000 0.405 79 P HA -0.097 nan 4.420 nan 0.000 0.218 79 P C 1.891 179.230 177.300 0.065 0.000 1.148 79 P CA 1.425 64.467 63.100 -0.098 0.000 0.822 79 P CB -0.056 31.608 31.700 -0.060 0.000 0.784 80 S N -0.865 114.849 115.700 0.023 0.000 2.348 80 S HA -0.180 4.290 4.470 0.000 0.000 0.221 80 S C 1.987 176.544 174.600 -0.071 0.000 1.033 80 S CA 1.467 59.590 58.200 -0.129 0.000 1.010 80 S CB -1.117 62.086 63.200 0.004 0.000 0.891 80 S HN 0.065 nan 8.310 nan 0.000 0.442 81 A N 0.478 123.304 122.820 0.009 0.000 1.873 81 A HA -0.161 4.159 4.320 0.000 0.000 0.218 81 A C 2.022 179.636 177.584 0.049 0.000 1.193 81 A CA 2.075 54.119 52.037 0.012 0.000 0.629 81 A CB -1.512 17.506 19.000 0.030 0.000 0.826 81 A HN 0.783 nan 8.150 nan 0.000 0.447 82 Y N 0.561 120.875 120.300 0.024 0.000 2.053 82 Y HA -0.269 4.281 4.550 0.000 0.000 0.277 82 Y C 2.073 177.999 175.900 0.043 0.000 1.159 82 Y CA 2.242 60.397 58.100 0.092 0.000 1.125 82 Y CB -0.381 38.220 38.460 0.235 0.000 0.969 82 Y HN 0.239 nan 8.280 nan 0.000 0.492 83 L N -0.718 120.688 121.223 0.305 0.000 2.042 83 L HA -0.277 4.063 4.340 0.000 0.000 0.210 83 L C 2.355 179.144 176.870 -0.136 0.000 1.076 83 L CA 1.928 56.802 54.840 0.056 0.000 0.749 83 L CB -1.024 40.955 42.059 -0.135 0.000 0.893 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 T N -0.437 114.033 114.554 -0.139 0.000 2.833 84 T HA -0.111 4.240 4.350 0.000 0.000 0.269 84 T C 1.834 176.447 174.700 -0.146 0.000 1.054 84 T CA 1.243 63.258 62.100 -0.143 0.000 1.135 84 T CB -0.453 68.340 68.868 -0.125 0.000 0.869 84 T HN 0.583 nan 8.240 nan 0.000 0.466 85 G N 1.431 110.128 108.800 -0.170 0.000 2.404 85 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 85 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 85 G C 1.500 176.261 174.900 -0.231 0.000 1.174 85 G CA 0.610 45.593 45.100 -0.195 0.000 0.780 85 G HN 0.423 nan 8.290 nan 0.000 0.537 86 L N 0.229 121.265 121.223 -0.312 0.000 2.046 86 L HA 0.057 4.397 4.340 0.000 0.000 0.208 86 L C 2.488 179.249 176.870 -0.183 0.000 1.077 86 L CA 1.511 56.193 54.840 -0.263 0.000 0.747 86 L CB -0.593 41.318 42.059 -0.248 0.000 0.896 86 L HN 0.184 nan 8.230 nan 0.000 0.432 87 L N 0.099 121.209 121.223 -0.189 0.000 1.994 87 L HA -0.089 4.251 4.340 0.000 0.000 0.208 87 L C 2.531 179.320 176.870 -0.135 0.000 1.071 87 L CA 2.238 56.961 54.840 -0.195 0.000 0.745 87 L CB -1.341 40.582 42.059 -0.226 0.000 0.892 87 L HN 0.295 nan 8.230 nan 0.000 0.431 88 A N -0.630 122.122 122.820 -0.114 0.000 1.902 88 A HA -0.061 4.259 4.320 0.000 0.000 0.217 88 A C 2.344 179.881 177.584 -0.078 0.000 1.181 88 A CA 1.538 53.527 52.037 -0.080 0.000 0.623 88 A CB -1.588 17.367 19.000 -0.074 0.000 0.818 88 A HN 0.548 nan 8.150 nan 0.000 0.443 89 G N -0.054 108.687 108.800 -0.099 0.000 2.440 89 G HA2 -0.187 3.774 3.960 0.000 0.000 0.218 89 G HA3 -0.187 3.774 3.960 0.000 0.000 0.218 89 G C 1.555 176.413 174.900 -0.070 0.000 1.154 89 G CA 1.100 46.148 45.100 -0.086 0.000 0.767 89 G HN 0.444 nan 8.290 nan 0.000 0.552 90 L N -0.370 120.805 121.223 -0.080 0.000 2.017 90 L HA -0.049 4.291 4.340 0.000 0.000 0.208 90 L C 3.151 179.995 176.870 -0.044 0.000 1.073 90 L CA 1.188 55.991 54.840 -0.062 0.000 0.745 90 L CB -0.408 41.604 42.059 -0.077 0.000 0.894 90 L HN 0.126 nan 8.230 nan 0.000 0.432 91 R N -0.024 120.449 120.500 -0.044 0.000 2.127 91 R HA -0.149 4.191 4.340 0.000 0.000 0.238 91 R C 2.429 178.717 176.300 -0.021 0.000 1.134 91 R CA 1.234 57.320 56.100 -0.024 0.000 0.975 91 R CB -0.505 29.784 30.300 -0.019 0.000 0.865 91 R HN 0.390 nan 8.270 nan 0.000 0.447 92 A N 0.997 123.799 122.820 -0.030 0.000 1.858 92 A HA -0.198 4.122 4.320 0.000 0.000 0.216 92 A C 2.061 179.632 177.584 -0.021 0.000 1.190 92 A CA 1.112 53.134 52.037 -0.026 0.000 0.617 92 A CB -0.360 18.620 19.000 -0.033 0.000 0.827 92 A HN 0.199 nan 8.150 nan 0.000 0.443 93 Q N -0.496 119.289 119.800 -0.025 0.000 2.061 93 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 93 Q C 1.982 177.974 176.000 -0.013 0.000 0.984 93 Q CA 1.566 57.358 55.803 -0.020 0.000 0.846 93 Q CB -0.436 28.288 28.738 -0.023 0.000 0.902 93 Q HN 0.625 nan 8.270 nan 0.000 0.421 94 E N 0.395 120.587 120.200 -0.012 0.000 2.130 94 E HA -0.148 4.202 4.350 0.000 0.000 0.196 94 E C 1.699 178.297 176.600 -0.004 0.000 0.998 94 E CA 1.162 57.559 56.400 -0.006 0.000 0.806 94 E CB -0.191 29.508 29.700 -0.002 0.000 0.738 94 E HN 0.341 nan 8.360 nan 0.000 0.459 95 A N -0.353 122.463 122.820 -0.006 0.000 2.209 95 A HA 0.172 4.492 4.320 0.000 0.000 0.212 95 A C 1.644 179.225 177.584 -0.005 0.000 1.158 95 A CA 1.287 53.321 52.037 -0.005 0.000 0.742 95 A CB -0.236 18.760 19.000 -0.006 0.000 0.790 95 A HN 0.302 nan 8.150 nan 0.000 0.472 96 G N -1.923 106.873 108.800 -0.006 0.000 2.131 96 G HA2 -0.160 3.800 3.960 0.000 0.000 0.223 96 G HA3 -0.160 3.800 3.960 0.000 0.000 0.223 96 G C 0.031 174.927 174.900 -0.007 0.000 0.990 96 G CA 0.016 45.113 45.100 -0.005 0.000 0.671 96 G HN 0.764 nan 8.290 nan 0.000 0.521 97 V N 0.727 120.636 119.914 -0.009 0.000 2.432 97 V HA 0.396 4.517 4.120 0.000 0.000 0.275 97 V C 1.115 177.202 176.094 -0.011 0.000 1.043 97 V CA 0.243 62.537 62.300 -0.010 0.000 0.925 97 V CB 1.473 33.289 31.823 -0.012 0.000 0.985 97 V HN 0.441 nan 8.190 nan 0.000 0.466 98 E N 3.083 123.278 120.200 -0.008 0.000 2.330 98 E HA 0.130 4.480 4.350 0.000 0.000 0.200 98 E C 0.246 176.843 176.600 -0.006 0.000 0.922 98 E CA 0.180 56.576 56.400 -0.008 0.000 0.935 98 E CB 0.888 30.585 29.700 -0.005 0.000 0.917 98 E HN 0.914 nan 8.360 nan 0.000 0.491 99 E N 0.217 120.415 120.200 -0.004 0.000 2.408 99 E HA 0.766 5.117 4.350 0.000 0.000 0.275 99 E C -1.205 175.396 176.600 0.001 0.000 0.935 99 E CA -1.158 55.243 56.400 0.001 0.000 0.775 99 E CB 2.491 32.194 29.700 0.005 0.000 1.277 99 E HN 0.000 nan 8.360 nan 0.000 0.455 100 A N 0.805 123.628 122.820 0.006 0.000 2.601 100 A HA 0.580 4.900 4.320 0.000 0.000 0.291 100 A C -1.542 176.052 177.584 0.016 0.000 1.075 100 A CA -0.708 51.332 52.037 0.005 0.000 0.671 100 A CB 1.624 20.622 19.000 -0.003 0.000 1.277 100 A HN 0.344 nan 8.150 nan 0.000 0.417 101 V N 0.931 120.854 119.914 0.015 0.000 2.555 101 V HA 0.506 4.626 4.120 0.000 0.000 0.302 101 V C -0.289 175.821 176.094 0.026 0.000 1.038 101 V CA -0.609 61.706 62.300 0.026 0.000 0.887 101 V CB 1.502 33.337 31.823 0.020 0.000 0.991 101 V HN 0.902 nan 8.190 nan 0.000 0.434 102 L N 4.027 125.278 121.223 0.046 0.000 2.433 102 L HA 0.367 4.707 4.340 0.000 0.000 0.275 102 L C -0.076 176.812 176.870 0.030 0.000 1.128 102 L CA 0.647 55.516 54.840 0.047 0.000 0.875 102 L CB 0.282 42.401 42.059 0.101 0.000 1.171 102 L HN 0.742 nan 8.230 nan 0.000 0.463 103 D N 5.516 125.917 120.400 0.001 0.000 2.392 103 D HA 0.163 4.803 4.640 0.000 0.000 0.228 103 D C 0.543 176.820 176.300 -0.038 0.000 1.074 103 D CA -0.352 53.637 54.000 -0.018 0.000 0.838 103 D CB 0.851 41.634 40.800 -0.028 0.000 1.067 103 D HN 0.643 nan 8.370 nan 0.000 0.511 104 I N 1.371 121.911 120.570 -0.050 0.000 3.884 104 I HA 0.416 4.586 4.170 0.000 0.000 0.330 104 I C 1.115 177.185 176.117 -0.079 0.000 1.451 104 I CA -0.405 60.842 61.300 -0.088 0.000 1.165 104 I CB 0.045 37.957 38.000 -0.146 0.000 1.097 104 I HN 0.423 nan 8.210 nan 0.000 0.404 105 G N 2.909 111.671 108.800 -0.063 0.000 2.661 105 G HA2 -0.352 3.608 3.960 0.000 0.000 0.327 105 G HA3 -0.352 3.608 3.960 0.000 0.000 0.327 105 G C 0.464 175.330 174.900 -0.055 0.000 1.320 105 G CA 0.831 45.894 45.100 -0.063 0.000 0.997 105 G HN 0.443 nan 8.290 nan 0.000 0.543 106 L N 1.457 122.650 121.223 -0.050 0.000 2.627 106 L HA 0.215 4.555 4.340 0.000 0.000 0.232 106 L C 1.213 178.056 176.870 -0.045 0.000 1.150 106 L CA -0.151 54.666 54.840 -0.039 0.000 0.917 106 L CB -0.673 41.370 42.059 -0.028 0.000 1.104 106 L HN 0.329 nan 8.230 nan 0.000 0.445 107 N N -0.799 117.862 118.700 -0.065 0.000 2.381 107 N HA 0.160 4.900 4.740 0.000 0.000 0.254 107 N C -0.163 175.296 175.510 -0.086 0.000 1.264 107 N CA -0.054 52.946 53.050 -0.083 0.000 0.942 107 N CB 0.676 39.092 38.487 -0.119 0.000 1.190 107 N HN -0.058 nan 8.380 nan 0.000 0.495 108 S N 0.796 116.441 115.700 -0.091 0.000 2.489 108 S HA 0.289 4.759 4.470 0.000 0.000 0.291 108 S C -2.191 172.340 174.600 -0.116 0.000 1.151 108 S CA -1.027 57.130 58.200 -0.072 0.000 1.082 108 S CB 1.492 64.668 63.200 -0.039 0.000 1.019 108 S HN 0.413 nan 8.310 nan 0.000 0.492 109 P HA 0.087 nan 4.420 nan 0.000 0.286 109 P C -0.426 176.996 177.300 0.204 0.000 1.577 109 P CA 0.048 63.170 63.100 0.036 0.000 0.805 109 P CB -0.823 30.989 31.700 0.186 0.000 1.706 110 T N 2.397 116.992 114.554 0.068 0.000 2.888 110 T HA 0.123 4.473 4.350 0.000 0.000 0.301 110 T C -2.192 172.677 174.700 0.282 0.000 1.001 110 T CA -0.847 61.329 62.100 0.127 0.000 1.147 110 T CB -0.169 68.721 68.868 0.038 0.000 0.931 110 T HN 0.040 nan 8.240 nan 0.000 0.541 111 P HA 0.189 nan 4.420 nan 0.000 0.266 111 P C 1.015 178.427 177.300 0.186 0.000 1.195 111 P CA 0.566 63.796 63.100 0.217 0.000 0.768 111 P CB 0.285 32.036 31.700 0.085 0.000 0.838 112 G N 1.355 110.280 108.800 0.208 0.000 2.166 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 112 G C 0.483 175.456 174.900 0.121 0.000 0.986 112 G CA 0.219 45.398 45.100 0.131 0.000 0.683 112 G HN 0.564 nan 8.290 nan 0.000 0.527 113 S N -0.797 115.014 115.700 0.184 0.000 2.608 113 S HA 0.349 4.819 4.470 0.000 0.000 0.261 113 S C 1.633 176.246 174.600 0.021 0.000 1.314 113 S CA 0.234 58.451 58.200 0.029 0.000 0.992 113 S CB 1.078 64.208 63.200 -0.117 0.000 0.935 113 S HN 0.420 nan 8.310 nan 0.000 0.564 114 K N 0.717 121.098 120.400 -0.032 0.000 2.148 114 K HA -0.087 4.233 4.320 0.000 0.000 0.204 114 K C 2.033 178.610 176.600 -0.038 0.000 1.050 114 K CA 1.235 57.514 56.287 -0.013 0.000 0.942 114 K CB -0.505 31.983 32.500 -0.020 0.000 0.724 114 K HN 0.573 nan 8.250 nan 0.000 0.446 115 V N -1.153 118.673 119.914 -0.147 0.000 2.392 115 V HA -0.228 3.892 4.120 0.000 0.000 0.249 115 V C 1.921 177.969 176.094 -0.076 0.000 1.059 115 V CA 1.527 63.715 62.300 -0.186 0.000 1.051 115 V CB -1.036 30.581 31.823 -0.342 0.000 0.658 115 V HN 0.159 nan 8.190 nan 0.000 0.455 116 F N 1.066 121.018 119.950 0.003 0.000 2.325 116 F HA 0.157 4.684 4.527 0.000 0.000 0.299 116 F C 2.715 178.529 175.800 0.024 0.000 1.090 116 F CA 0.738 58.745 58.000 0.012 0.000 1.392 116 F CB -0.297 38.715 39.000 0.020 0.000 1.053 116 F HN 0.251 nan 8.300 nan 0.000 0.521 117 A N 0.691 123.644 122.820 0.221 0.000 1.898 117 A HA -0.118 4.202 4.320 0.000 0.000 0.216 117 A C 2.106 179.755 177.584 0.109 0.000 1.181 117 A CA 1.155 53.315 52.037 0.206 0.000 0.620 117 A CB -0.884 18.224 19.000 0.181 0.000 0.819 117 A HN 0.369 nan 8.150 nan 0.000 0.442 118 I N -0.503 120.093 120.570 0.044 0.000 2.208 118 I HA -0.323 3.847 4.170 0.000 0.000 0.245 118 I C 2.817 178.898 176.117 -0.060 0.000 1.097 118 I CA 1.896 63.173 61.300 -0.039 0.000 1.363 118 I CB -0.354 37.618 38.000 -0.046 0.000 1.051 118 I HN 0.549 nan 8.210 nan 0.000 0.413 119 Q N 0.975 120.787 119.800 0.020 0.000 2.124 119 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 119 Q C 2.135 178.098 176.000 -0.061 0.000 0.977 119 Q CA 1.730 57.542 55.803 0.015 0.000 0.850 119 Q CB -0.025 28.795 28.738 0.136 0.000 0.901 119 Q HN 0.479 nan 8.270 nan 0.000 0.429 120 E N -0.908 119.276 120.200 -0.026 0.000 2.077 120 E HA -0.158 4.192 4.350 0.000 0.000 0.193 120 E C 1.838 178.312 176.600 -0.210 0.000 0.989 120 E CA 1.007 57.378 56.400 -0.047 0.000 0.800 120 E CB -0.238 29.562 29.700 0.167 0.000 0.746 120 E HN 0.551 nan 8.360 nan 0.000 0.452 121 G N 0.848 109.358 108.800 -0.484 0.000 2.459 121 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 121 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 121 G C 1.661 176.314 174.900 -0.412 0.000 1.183 121 G CA 1.080 45.648 45.100 -0.886 0.000 0.776 121 G HN 0.405 nan 8.290 nan 0.000 0.552 122 A N 0.686 123.346 122.820 -0.265 0.000 1.940 122 A HA -0.022 4.298 4.320 0.000 0.000 0.219 122 A C 2.421 179.922 177.584 -0.139 0.000 1.176 122 A CA 1.467 53.404 52.037 -0.168 0.000 0.631 122 A CB -0.380 18.552 19.000 -0.115 0.000 0.814 122 A HN 0.413 nan 8.150 nan 0.000 0.446 123 I N -0.263 120.216 120.570 -0.152 0.000 2.226 123 I HA -0.222 3.948 4.170 0.000 0.000 0.245 123 I C 1.721 177.771 176.117 -0.111 0.000 1.100 123 I CA 1.472 62.690 61.300 -0.137 0.000 1.374 123 I CB -0.436 37.430 38.000 -0.224 0.000 1.057 123 I HN 0.249 nan 8.210 nan 0.000 0.413 124 D N 1.078 121.408 120.400 -0.117 0.000 2.219 124 D HA -0.094 4.546 4.640 0.000 0.000 0.205 124 D C 2.183 178.447 176.300 -0.061 0.000 0.970 124 D CA 1.261 55.221 54.000 -0.066 0.000 0.851 124 D CB -0.008 40.794 40.800 0.003 0.000 0.943 124 D HN 0.336 nan 8.370 nan 0.000 0.488 125 A N -0.117 122.648 122.820 -0.092 0.000 2.121 125 A HA 0.209 4.529 4.320 0.000 0.000 0.218 125 A C 1.904 179.455 177.584 -0.055 0.000 1.154 125 A CA 1.828 53.819 52.037 -0.077 0.000 0.679 125 A CB -0.074 18.866 19.000 -0.100 0.000 0.795 125 A HN 0.330 nan 8.150 nan 0.000 0.458 126 G N -2.758 106.010 108.800 -0.053 0.000 2.421 126 G HA2 -0.086 3.874 3.960 0.000 0.000 0.188 126 G HA3 -0.086 3.874 3.960 0.000 0.000 0.188 126 G C -0.119 174.762 174.900 -0.033 0.000 1.001 126 G CA -0.087 44.991 45.100 -0.037 0.000 0.693 126 G HN 0.309 nan 8.290 nan 0.000 0.479 127 L N 2.726 123.924 121.223 -0.042 0.000 2.462 127 L HA 0.361 4.701 4.340 0.000 0.000 0.272 127 L C 0.139 176.997 176.870 -0.020 0.000 1.166 127 L CA -0.161 54.660 54.840 -0.032 0.000 0.880 127 L CB 0.785 42.819 42.059 -0.041 0.000 1.142 127 L HN 0.166 nan 8.230 nan 0.000 0.473 128 D N 5.628 126.028 120.400 -0.001 0.000 2.336 128 D HA 0.312 4.952 4.640 0.000 0.000 0.249 128 D C -0.525 175.799 176.300 0.039 0.000 1.213 128 D CA 0.092 54.106 54.000 0.023 0.000 0.870 128 D CB 0.523 41.334 40.800 0.018 0.000 1.076 128 D HN 0.316 nan 8.370 nan 0.000 0.483 129 I N 4.038 124.657 120.570 0.082 0.000 2.569 129 I HA 0.207 4.377 4.170 0.000 0.000 0.290 129 I C -2.404 173.830 176.117 0.195 0.000 1.088 129 I CA -2.283 59.077 61.300 0.101 0.000 1.047 129 I CB 2.546 40.584 38.000 0.065 0.000 1.237 129 I HN 0.014 nan 8.210 nan 0.000 0.421 130 P HA 0.062 nan 4.420 nan 0.000 0.261 130 P C -1.052 176.302 177.300 0.090 0.000 1.203 130 P CA 0.624 63.750 63.100 0.043 0.000 0.767 130 P CB 0.087 31.796 31.700 0.016 0.000 0.785 131 H N 1.631 120.684 119.070 -0.029 0.000 2.947 131 H HA 0.522 5.078 4.556 0.000 0.000 0.290 131 H C -1.435 173.845 175.328 -0.080 0.000 1.430 131 H CA -0.894 55.122 56.048 -0.053 0.000 1.189 131 H CB 1.451 31.182 29.762 -0.052 0.000 1.875 131 H HN 0.185 nan 8.280 nan 0.000 0.568 132 N N 0.628 119.328 118.700 0.000 0.000 2.581 132 N HA 0.055 4.795 4.740 0.000 0.000 0.279 132 N C -0.338 175.162 175.510 -0.017 0.000 1.124 132 N CA -0.259 52.743 53.050 -0.081 0.000 0.833 132 N CB 1.490 39.899 38.487 -0.129 0.000 1.338 132 N HN 0.528 nan 8.380 nan 0.000 0.533 133 D N 1.233 121.676 120.400 0.072 0.000 2.172 133 D HA -0.221 4.419 4.640 0.000 0.000 0.196 133 D C 0.312 176.596 176.300 -0.027 0.000 0.999 133 D CA 1.669 55.696 54.000 0.045 0.000 0.856 133 D CB 0.143 40.973 40.800 0.049 0.000 0.934 133 D HN 0.742 nan 8.370 nan 0.000 0.453 134 D N -0.419 119.952 120.400 -0.048 0.000 2.519 134 D HA 0.025 4.665 4.640 0.000 0.000 0.238 134 D C 0.881 177.132 176.300 -0.083 0.000 1.192 134 D CA -0.120 53.850 54.000 -0.050 0.000 0.835 134 D CB 0.509 41.288 40.800 -0.035 0.000 0.975 134 D HN 0.006 nan 8.370 nan 0.000 0.490 135 V N -0.190 119.631 119.914 -0.157 0.000 3.432 135 V HA 0.265 4.385 4.120 0.000 0.000 0.298 135 V C 0.048 175.995 176.094 -0.245 0.000 1.464 135 V CA -0.134 62.017 62.300 -0.248 0.000 1.046 135 V CB 0.029 31.562 31.823 -0.484 0.000 0.887 135 V HN 0.235 nan 8.190 nan 0.000 0.441 136 L N 0.855 121.993 121.223 -0.143 0.000 2.387 136 L HA 0.754 5.094 4.340 0.000 0.000 0.266 136 L C 0.736 177.631 176.870 0.041 0.000 1.059 136 L CA -0.214 54.615 54.840 -0.019 0.000 0.801 136 L CB 0.972 43.033 42.059 0.004 0.000 1.223 136 L HN 0.148 nan 8.230 nan 0.000 0.456 137 A N 0.569 123.441 122.820 0.086 0.000 2.346 137 A HA 0.100 4.420 4.320 0.000 0.000 0.252 137 A C 0.385 178.023 177.584 0.090 0.000 1.089 137 A CA -0.328 51.745 52.037 0.060 0.000 0.797 137 A CB 0.061 19.079 19.000 0.030 0.000 1.047 137 A HN 0.871 nan 8.150 nan 0.000 0.494 138 D N 0.349 120.793 120.400 0.074 0.000 3.008 138 D HA -0.087 4.553 4.640 0.000 0.000 0.242 138 D C 0.901 177.346 176.300 0.243 0.000 1.222 138 D CA -0.125 53.948 54.000 0.121 0.000 0.883 138 D CB -0.543 40.302 40.800 0.074 0.000 1.110 138 D HN 0.811 nan 8.370 nan 0.000 0.455 139 W N 0.305 121.589 121.300 -0.027 0.000 0.900 139 W HA -0.471 4.189 4.660 0.000 0.000 0.229 139 W C 1.078 177.557 176.519 -0.067 0.000 1.073 139 W CA 1.607 58.931 57.345 -0.036 0.000 1.115 139 W CB -1.090 28.368 29.460 -0.004 0.000 1.738 139 W HN 0.210 nan 8.180 nan 0.000 0.519 140 Q N 0.286 120.061 119.800 -0.042 0.000 2.061 140 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 140 Q C 2.038 177.921 176.000 -0.196 0.000 0.984 140 Q CA 2.344 58.036 55.803 -0.185 0.000 0.846 140 Q CB -0.827 27.883 28.738 -0.046 0.000 0.902 140 Q HN 0.605 nan 8.270 nan 0.000 0.421 141 R N 0.008 120.429 120.500 -0.131 0.000 2.096 141 R HA -0.098 4.242 4.340 0.000 0.000 0.235 141 R C 2.021 178.174 176.300 -0.246 0.000 1.127 141 R CA 1.643 57.630 56.100 -0.189 0.000 0.968 141 R CB -0.007 30.125 30.300 -0.280 0.000 0.861 141 R HN 0.217 nan 8.270 nan 0.000 0.440 142 T N 0.400 114.790 114.554 -0.274 0.000 2.746 142 T HA -0.103 4.247 4.350 0.000 0.000 0.267 142 T C 1.741 175.885 174.700 -0.926 0.000 1.039 142 T CA 1.340 63.209 62.100 -0.385 0.000 1.142 142 T CB -0.163 68.581 68.868 -0.206 0.000 0.866 142 T HN 0.357 nan 8.240 nan 0.000 0.444 143 R N 0.364 120.210 120.500 -1.090 0.000 2.120 143 R HA 0.076 4.416 4.340 0.000 0.000 0.234 143 R C 1.787 177.667 176.300 -0.700 0.000 1.123 143 R CA 0.988 56.281 56.100 -1.345 0.000 0.975 143 R CB -0.114 29.750 30.300 -0.727 0.000 0.866 143 R HN 0.533 nan 8.270 nan 0.000 0.446 144 G N -1.407 107.209 108.800 -0.307 0.000 2.141 144 G HA2 -0.205 3.755 3.960 0.000 0.000 0.164 144 G HA3 -0.205 3.755 3.960 0.000 0.000 0.164 144 G C 0.701 175.583 174.900 -0.029 0.000 1.009 144 G CA 0.098 45.168 45.100 -0.050 0.000 0.677 144 G HN 0.387 nan 8.290 nan 0.000 0.508 145 A N 0.869 123.699 122.820 0.016 0.000 1.902 145 A HA -0.011 4.309 4.320 0.000 0.000 0.217 145 A C 2.127 179.736 177.584 0.042 0.000 1.181 145 A CA 2.333 54.373 52.037 0.006 0.000 0.623 145 A CB -0.798 18.195 19.000 -0.012 0.000 0.818 145 A HN 1.304 nan 8.150 nan 0.000 0.443 146 H N -0.672 118.369 119.070 -0.048 0.000 2.460 146 H HA -0.079 4.477 4.556 0.000 0.000 0.297 146 H C 1.884 177.226 175.328 0.022 0.000 1.103 146 H CA 1.566 57.600 56.048 -0.023 0.000 1.292 146 H CB -0.846 28.891 29.762 -0.042 0.000 1.376 146 H HN 0.512 nan 8.280 nan 0.000 0.531 147 I N 0.584 120.838 120.570 -0.527 0.000 2.480 147 I HA -0.032 4.139 4.170 0.000 0.000 0.251 147 I C 2.591 178.643 176.117 -0.108 0.000 1.124 147 I CA 0.888 62.013 61.300 -0.291 0.000 1.444 147 I CB -0.319 37.478 38.000 -0.338 0.000 1.098 147 I HN 0.292 nan 8.210 nan 0.000 0.428 148 A N 0.589 123.334 122.820 -0.125 0.000 1.858 148 A HA -0.243 4.077 4.320 0.000 0.000 0.216 148 A C 2.127 179.671 177.584 -0.067 0.000 1.190 148 A CA 1.816 53.784 52.037 -0.115 0.000 0.617 148 A CB -0.751 18.193 19.000 -0.093 0.000 0.827 148 A HN 0.503 nan 8.150 nan 0.000 0.443 149 E N -1.634 118.555 120.200 -0.018 0.000 2.160 149 E HA -0.231 4.119 4.350 0.000 0.000 0.195 149 E C 1.844 178.486 176.600 0.071 0.000 0.991 149 E CA 1.432 57.843 56.400 0.018 0.000 0.810 149 E CB -0.299 29.424 29.700 0.038 0.000 0.742 149 E HN 0.755 nan 8.360 nan 0.000 0.466 150 Y N 1.894 122.148 120.300 -0.077 0.000 2.293 150 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 150 Y C 1.827 177.682 175.900 -0.075 0.000 1.137 150 Y CA 1.301 59.362 58.100 -0.065 0.000 1.202 150 Y CB -0.078 38.339 38.460 -0.072 0.000 0.990 150 Y HN -0.031 nan 8.280 nan 0.000 0.537 151 D N -0.436 119.869 120.400 -0.158 0.000 2.317 151 D HA -0.123 4.518 4.640 0.000 0.000 0.211 151 D C 1.408 177.598 176.300 -0.183 0.000 0.966 151 D CA 0.519 54.359 54.000 -0.267 0.000 0.876 151 D CB 0.224 40.862 40.800 -0.269 0.000 0.927 151 D HN 0.361 nan 8.370 nan 0.000 0.519 152 E N 0.513 120.647 120.200 -0.111 0.000 2.150 152 E HA -0.091 4.259 4.350 0.000 0.000 0.193 152 E C 1.071 177.626 176.600 -0.075 0.000 0.985 152 E CA 0.788 57.141 56.400 -0.079 0.000 0.814 152 E CB -0.027 29.648 29.700 -0.041 0.000 0.752 152 E HN 0.384 nan 8.360 nan 0.000 0.466 153 Q N 0.258 120.010 119.800 -0.080 0.000 2.247 153 Q HA 0.064 4.404 4.340 0.000 0.000 0.234 153 Q C 0.698 176.620 176.000 -0.131 0.000 0.899 153 Q CA -0.474 55.287 55.803 -0.070 0.000 0.951 153 Q CB 0.104 28.834 28.738 -0.013 0.000 1.057 153 Q HN 0.175 nan 8.270 nan 0.000 0.444 154 L N 1.399 122.538 121.223 -0.140 0.000 2.040 154 L HA -0.299 4.042 4.340 0.000 0.000 0.247 154 L C 1.467 178.269 176.870 -0.113 0.000 1.056 154 L CA 2.722 57.473 54.840 -0.149 0.000 0.954 154 L CB -0.229 41.755 42.059 -0.125 0.000 0.949 154 L HN 0.639 nan 8.230 nan 0.000 0.440 155 E N -2.339 117.809 120.200 -0.086 0.000 4.280 155 E HA -0.225 4.125 4.350 0.000 0.000 0.363 155 E C -0.416 176.147 176.600 -0.062 0.000 0.588 155 E CA 1.103 57.465 56.400 -0.063 0.000 1.520 155 E CB -0.962 28.706 29.700 -0.053 0.000 1.861 155 E HN 0.714 nan 8.360 nan 0.000 0.402 156 E N 0.227 120.379 120.200 -0.079 0.000 2.343 156 E HA 0.310 4.660 4.350 0.000 0.000 0.286 156 E C -2.828 173.719 176.600 -0.087 0.000 0.915 156 E CA -1.748 54.612 56.400 -0.068 0.000 0.784 156 E CB 1.938 31.606 29.700 -0.053 0.000 1.251 156 E HN -0.063 nan 8.360 nan 0.000 0.407 157 P HA -0.101 nan 4.420 nan 0.000 0.260 157 P C 0.370 177.643 177.300 -0.046 0.000 1.172 157 P CA -0.006 63.052 63.100 -0.071 0.000 0.760 157 P CB 0.478 32.158 31.700 -0.033 0.000 0.773 158 L N 4.634 125.802 121.223 -0.092 0.000 2.191 158 L HA -0.045 4.295 4.340 0.000 0.000 0.212 158 L C 0.227 177.270 176.870 0.288 0.000 1.103 158 L CA 1.697 56.529 54.840 -0.014 0.000 0.769 158 L CB -0.674 41.301 42.059 -0.140 0.000 0.908 158 L HN 0.249 nan 8.230 nan 0.000 0.438 159 Y N -0.239 120.040 120.300 -0.034 0.000 2.335 159 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 159 Y C 0.602 176.503 175.900 0.002 0.000 0.987 159 Y CA -1.693 56.412 58.100 0.009 0.000 1.140 159 Y CB 0.932 39.417 38.460 0.042 0.000 1.173 159 Y HN -0.107 nan 8.280 nan 0.000 0.486 160 S N 3.381 119.150 115.700 0.115 0.000 2.503 160 S HA 0.376 4.846 4.470 0.000 0.000 0.317 160 S C 1.218 175.854 174.600 0.060 0.000 1.162 160 S CA 0.666 58.902 58.200 0.060 0.000 1.124 160 S CB -0.914 62.301 63.200 0.025 0.000 1.207 160 S HN 1.109 nan 8.310 nan 0.000 0.538 161 G N 5.441 114.282 108.800 0.067 0.000 5.431 161 G HA2 -0.421 3.539 3.960 0.000 0.000 0.322 161 G HA3 -0.421 3.539 3.960 0.000 0.000 0.322 161 G C 0.372 175.338 174.900 0.110 0.000 1.370 161 G CA 0.650 45.788 45.100 0.063 0.000 0.963 161 G HN 0.797 nan 8.290 nan 0.000 0.797 162 D N -0.029 120.438 120.400 0.110 0.000 3.488 162 D HA -0.078 4.562 4.640 0.000 0.000 0.167 162 D C 0.805 177.274 176.300 0.283 0.000 1.091 162 D CA 2.842 56.948 54.000 0.176 0.000 0.905 162 D CB -0.727 40.218 40.800 0.242 0.000 0.481 162 D HN 1.410 nan 8.370 nan 0.000 0.457 163 F N -0.234 119.776 119.950 0.099 0.000 2.561 163 F HA 0.478 5.005 4.527 0.000 0.000 0.321 163 F C -0.333 175.513 175.800 0.076 0.000 1.065 163 F CA -0.689 57.348 58.000 0.061 0.000 0.934 163 F CB 1.648 40.666 39.000 0.030 0.000 1.215 163 F HN 0.686 nan 8.300 nan 0.000 0.471 164 D N 1.447 121.640 120.400 -0.344 0.000 10.615 164 D HA -0.205 4.436 4.640 0.000 0.000 0.361 164 D C -0.188 175.924 176.300 -0.314 0.000 3.007 164 D CA 1.072 54.801 54.000 -0.451 0.000 2.426 164 D CB -0.893 39.417 40.800 -0.817 0.000 1.099 164 D HN 1.049 nan 8.370 nan 0.000 1.009 165 A N -0.060 122.594 122.820 -0.277 0.000 2.026 165 A HA 0.648 4.968 4.320 0.000 0.000 0.201 165 A C 1.934 179.352 177.584 -0.276 0.000 1.318 165 A CA 1.059 52.966 52.037 -0.217 0.000 0.857 165 A CB -0.182 18.730 19.000 -0.146 0.000 0.939 165 A HN 1.421 nan 8.150 nan 0.000 0.476 166 A N 0.158 122.809 122.820 -0.283 0.000 2.423 166 A HA 0.441 4.762 4.320 0.000 0.000 0.246 166 A C -0.221 177.170 177.584 -0.322 0.000 1.278 166 A CA 0.251 52.131 52.037 -0.263 0.000 0.903 166 A CB -0.305 18.584 19.000 -0.185 0.000 0.997 166 A HN 0.422 nan 8.150 nan 0.000 0.510 167 D N -1.518 118.595 120.400 -0.478 0.000 9.888 167 D HA -0.177 4.463 4.640 0.000 0.000 0.356 167 D C -0.582 175.531 176.300 -0.311 0.000 2.948 167 D CA 1.190 54.871 54.000 -0.531 0.000 2.242 167 D CB -0.372 40.130 40.800 -0.497 0.000 1.138 167 D HN 0.298 nan 8.370 nan 0.000 1.101 168 L N 0.547 121.689 121.223 -0.134 0.000 2.518 168 L HA 0.245 4.585 4.340 0.000 0.000 0.262 168 L C -1.960 175.023 176.870 0.189 0.000 0.982 168 L CA -1.489 53.376 54.840 0.041 0.000 0.873 168 L CB 2.421 44.531 42.059 0.085 0.000 1.198 168 L HN 0.109 nan 8.230 nan 0.000 0.427 169 P HA 0.014 nan 4.420 nan 0.000 0.241 169 P C 0.730 178.165 177.300 0.225 0.000 1.191 169 P CA 0.527 63.703 63.100 0.127 0.000 0.771 169 P CB 0.544 32.244 31.700 0.001 0.000 0.929 170 E N -1.862 118.450 120.200 0.188 0.000 2.158 170 E HA -0.145 4.206 4.350 0.000 0.000 0.191 170 E C 1.810 178.572 176.600 0.271 0.000 0.982 170 E CA 0.831 57.338 56.400 0.177 0.000 0.823 170 E CB -0.887 28.873 29.700 0.101 0.000 0.766 170 E HN 0.461 nan 8.360 nan 0.000 0.468 171 H N -1.253 117.941 119.070 0.207 0.000 2.456 171 H HA -0.146 4.411 4.556 0.000 0.000 0.296 171 H C 1.748 177.301 175.328 0.375 0.000 1.079 171 H CA 0.857 57.045 56.048 0.232 0.000 1.322 171 H CB 0.031 29.916 29.762 0.205 0.000 1.388 171 H HN 0.210 nan 8.280 nan 0.000 0.538 172 F N 1.829 121.999 119.950 0.367 0.000 2.075 172 F HA -0.215 4.312 4.527 0.000 0.000 0.297 172 F C 1.989 177.894 175.800 0.175 0.000 1.113 172 F CA 1.799 59.974 58.000 0.293 0.000 1.218 172 F CB -0.463 38.607 39.000 0.117 0.000 0.984 172 F HN 0.178 nan 8.300 nan 0.000 0.472 173 D N 0.466 120.878 120.400 0.019 0.000 2.104 173 D HA -0.209 4.431 4.640 0.000 0.000 0.194 173 D C 2.039 178.320 176.300 -0.032 0.000 0.994 173 D CA 1.853 55.795 54.000 -0.098 0.000 0.830 173 D CB -0.539 40.295 40.800 0.056 0.000 0.959 173 D HN 0.535 nan 8.370 nan 0.000 0.452 174 E N 0.357 120.614 120.200 0.095 0.000 2.097 174 E HA -0.192 4.158 4.350 0.000 0.000 0.196 174 E C 2.159 178.831 176.600 0.119 0.000 1.000 174 E CA 0.544 57.018 56.400 0.125 0.000 0.804 174 E CB -0.093 29.720 29.700 0.188 0.000 0.740 174 E HN 0.119 nan 8.360 nan 0.000 0.454 175 L N 1.243 122.555 121.223 0.148 0.000 2.023 175 L HA -0.116 4.224 4.340 0.000 0.000 0.205 175 L C 2.512 179.358 176.870 -0.039 0.000 1.073 175 L CA 1.707 56.615 54.840 0.114 0.000 0.745 175 L CB -0.422 41.754 42.059 0.195 0.000 0.900 175 L HN -0.066 nan 8.230 nan 0.000 0.435 176 R N -0.386 119.995 120.500 -0.198 0.000 2.096 176 R HA -0.273 4.067 4.340 0.000 0.000 0.240 176 R C 2.219 178.482 176.300 -0.061 0.000 1.139 176 R CA 1.923 57.916 56.100 -0.178 0.000 0.952 176 R CB -0.413 29.685 30.300 -0.336 0.000 0.854 176 R HN 0.471 nan 8.270 nan 0.000 0.436 177 E N 0.078 120.253 120.200 -0.042 0.000 2.070 177 E HA -0.181 4.169 4.350 0.000 0.000 0.197 177 E C 1.651 178.264 176.600 0.021 0.000 1.004 177 E CA 2.610 59.014 56.400 0.007 0.000 0.805 177 E CB -0.454 29.261 29.700 0.025 0.000 0.744 177 E HN 0.415 nan 8.360 nan 0.000 0.451 178 T N 1.005 115.580 114.554 0.035 0.000 2.652 178 T HA -0.137 4.213 4.350 0.000 0.000 0.267 178 T C 1.846 176.566 174.700 0.033 0.000 1.039 178 T CA 1.635 63.771 62.100 0.059 0.000 1.153 178 T CB -0.414 68.519 68.868 0.109 0.000 0.863 178 T HN 0.160 nan 8.240 nan 0.000 0.428 179 L N 0.588 121.800 121.223 -0.018 0.000 2.261 179 L HA -0.017 4.323 4.340 0.000 0.000 0.216 179 L C 1.556 178.402 176.870 -0.039 0.000 1.114 179 L CA 0.839 55.633 54.840 -0.076 0.000 0.777 179 L CB -0.661 41.314 42.059 -0.140 0.000 0.910 179 L HN 0.272 nan 8.230 nan 0.000 0.440 180 L N 1.200 122.416 121.223 -0.012 0.000 2.855 180 L HA 0.111 4.451 4.340 0.000 0.000 0.245 180 L C -0.550 176.325 176.870 0.008 0.000 1.276 180 L CA -0.031 54.808 54.840 -0.002 0.000 1.118 180 L CB -0.836 41.228 42.059 0.009 0.000 1.444 180 L HN 0.352 nan 8.230 nan 0.000 0.440 181 D N -1.996 118.411 120.400 0.013 0.000 2.266 181 D HA 0.188 4.829 4.640 0.000 0.000 0.174 181 D C 0.196 176.517 176.300 0.034 0.000 1.096 181 D CA 0.180 54.192 54.000 0.021 0.000 0.853 181 D CB 0.222 41.036 40.800 0.023 0.000 3.128 181 D HN 0.142 nan 8.370 nan 0.000 0.484 182 G N 3.523 112.342 108.800 0.032 0.000 2.565 182 G HA2 -0.181 3.779 3.960 0.000 0.000 0.295 182 G HA3 -0.181 3.779 3.960 0.000 0.000 0.295 182 G C -0.063 174.875 174.900 0.063 0.000 1.165 182 G CA 1.910 47.035 45.100 0.042 0.000 0.977 182 G HN 1.998 nan 8.290 nan 0.000 0.546 183 D N -0.252 120.197 120.400 0.081 0.000 10.496 183 D HA -0.167 4.473 4.640 0.000 0.000 0.332 183 D C 0.278 176.655 176.300 0.128 0.000 2.867 183 D CA 0.981 55.056 54.000 0.124 0.000 2.479 183 D CB -0.510 40.421 40.800 0.219 0.000 1.069 183 D HN 1.025 nan 8.370 nan 0.000 0.863 184 I N 1.344 121.981 120.570 0.113 0.000 2.938 184 I HA -0.040 4.130 4.170 0.000 0.000 0.285 184 I C 1.728 177.939 176.117 0.156 0.000 1.182 184 I CA 0.522 61.874 61.300 0.087 0.000 1.388 184 I CB -0.581 37.432 38.000 0.022 0.000 1.390 184 I HN 0.798 nan 8.210 nan 0.000 0.600 185 E N 1.629 121.892 120.200 0.106 0.000 2.586 185 E HA -0.217 4.133 4.350 0.000 0.000 0.259 185 E C -0.880 175.787 176.600 0.112 0.000 1.107 185 E CA 0.304 56.773 56.400 0.115 0.000 0.754 185 E CB -0.852 28.941 29.700 0.156 0.000 1.335 185 E HN 0.414 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.272 121.223 0.081 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.862 54.840 0.037 0.000 0.813 186 L CB 0.000 42.072 42.059 0.023 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502