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 1vqn_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 0.000 177.365 177.584 -0.364 0.000 1.274 1 A CA 0.000 51.771 52.037 -0.443 0.000 0.836 1 A CB 0.000 18.706 19.000 -0.489 0.000 0.831 2 T N 0.221 114.468 114.554 -0.513 0.000 2.777 2 T HA 0.394 4.744 4.350 0.000 0.000 0.266 2 T C 1.106 175.771 174.700 -0.060 0.000 1.040 2 T CA 1.751 63.730 62.100 -0.202 0.000 1.141 2 T CB -0.183 68.630 68.868 -0.092 0.000 0.868 2 T HN 1.473 nan 8.240 nan 0.000 0.444 3 G N 0.153 108.958 108.800 0.009 0.000 2.554 3 G HA2 0.465 4.425 3.960 0.000 0.000 0.306 3 G HA3 0.465 4.425 3.960 0.000 0.000 0.306 3 G C -2.415 172.531 174.900 0.078 0.000 1.320 3 G CA -0.840 44.285 45.100 0.042 0.000 0.800 3 G HN -0.158 nan 8.290 nan 0.000 0.481 4 P HA 0.025 nan 4.420 nan 0.000 0.218 4 P C 1.554 178.893 177.300 0.065 0.000 1.149 4 P CA 0.701 63.833 63.100 0.053 0.000 0.817 4 P CB 0.276 31.995 31.700 0.032 0.000 0.785 5 R N -2.013 118.529 120.500 0.071 0.000 2.310 5 R HA 0.044 4.384 4.340 0.000 0.000 0.202 5 R C 0.366 176.704 176.300 0.064 0.000 0.933 5 R CA -0.300 55.831 56.100 0.052 0.000 1.054 5 R CB -0.395 29.926 30.300 0.036 0.000 0.985 5 R HN 0.128 nan 8.270 nan 0.000 0.489 6 Y N 1.516 121.814 120.300 -0.002 0.000 2.597 6 Y HA -0.004 4.546 4.550 0.000 0.000 0.336 6 Y C -0.267 175.631 175.900 -0.003 0.000 1.216 6 Y CA 0.132 58.231 58.100 -0.002 0.000 1.463 6 Y CB 0.554 39.014 38.460 -0.001 0.000 1.303 6 Y HN -0.234 nan 8.280 nan 0.000 0.576 7 K N 4.914 124.929 120.400 -0.642 0.000 2.293 7 K HA 0.473 4.793 4.320 0.000 0.000 0.267 7 K C -1.982 174.401 176.600 -0.361 0.000 1.010 7 K CA -0.489 55.575 56.287 -0.372 0.000 0.875 7 K CB 0.655 32.976 32.500 -0.298 0.000 1.106 7 K HN 0.449 nan 8.250 nan 0.000 0.450 8 V N 7.321 127.216 119.914 -0.032 0.000 2.394 8 V HA 0.400 4.520 4.120 0.000 0.000 0.282 8 V C -1.925 174.177 176.094 0.014 0.000 1.031 8 V CA -1.867 60.485 62.300 0.087 0.000 0.881 8 V CB 1.113 33.032 31.823 0.160 0.000 0.982 8 V HN 0.824 nan 8.190 nan 0.000 0.451 9 P HA 0.187 nan 4.420 nan 0.000 0.270 9 P C 0.037 177.337 177.300 -0.000 0.000 1.223 9 P CA -0.301 62.799 63.100 -0.000 0.000 0.785 9 P CB 0.375 32.092 31.700 0.028 0.000 0.923 10 M N 1.261 120.837 119.600 -0.040 0.000 2.252 10 M HA 0.004 4.484 4.480 0.000 0.000 0.329 10 M C 2.002 178.327 176.300 0.042 0.000 1.101 10 M CA 0.456 55.727 55.300 -0.048 0.000 1.117 10 M CB 0.178 32.655 32.600 -0.205 0.000 1.563 10 M HN 0.405 nan 8.290 nan 0.000 0.445 11 R N 1.716 122.246 120.500 0.049 0.000 2.112 11 R HA -0.185 4.155 4.340 0.000 0.000 0.242 11 R C 1.732 178.093 176.300 0.100 0.000 1.137 11 R CA 2.008 58.149 56.100 0.068 0.000 0.944 11 R CB -0.041 30.293 30.300 0.056 0.000 0.857 11 R HN 0.596 nan 8.270 nan 0.000 0.435 12 R N -0.307 120.289 120.500 0.160 0.000 2.328 12 R HA -0.103 4.237 4.340 0.000 0.000 0.207 12 R C 2.055 178.460 176.300 0.175 0.000 1.056 12 R CA 0.681 56.876 56.100 0.159 0.000 1.016 12 R CB -0.068 30.328 30.300 0.160 0.000 0.872 12 R HN 0.094 nan 8.270 nan 0.000 0.471 13 R N 1.545 122.169 120.500 0.207 0.000 2.075 13 R HA -0.026 4.314 4.340 0.000 0.000 0.220 13 R C 2.117 178.476 176.300 0.099 0.000 1.118 13 R CA 1.315 57.518 56.100 0.171 0.000 0.986 13 R CB -0.106 30.291 30.300 0.161 0.000 0.884 13 R HN 0.155 nan 8.270 nan 0.000 0.439 14 R N 0.199 120.747 120.500 0.081 0.000 2.096 14 R HA -0.027 4.313 4.340 0.000 0.000 0.235 14 R C 1.779 178.112 176.300 0.054 0.000 1.127 14 R CA 1.685 57.824 56.100 0.064 0.000 0.968 14 R CB -0.554 29.782 30.300 0.061 0.000 0.861 14 R HN 0.292 nan 8.270 nan 0.000 0.440 15 E N 0.953 121.186 120.200 0.055 0.000 2.338 15 E HA -0.019 4.331 4.350 0.000 0.000 0.197 15 E C 0.374 176.995 176.600 0.034 0.000 1.007 15 E CA 0.521 56.946 56.400 0.041 0.000 0.849 15 E CB 0.014 29.738 29.700 0.040 0.000 0.774 15 E HN 0.485 nan 8.360 nan 0.000 0.506 16 A N 1.047 123.892 122.820 0.042 0.000 2.800 16 A HA -0.280 4.040 4.320 0.000 0.000 0.292 16 A C 0.922 178.513 177.584 0.012 0.000 1.474 16 A CA 1.248 53.303 52.037 0.031 0.000 0.744 16 A CB -1.821 17.194 19.000 0.025 0.000 1.044 16 A HN 0.392 nan 8.150 nan 0.000 0.489 17 R N -1.189 119.313 120.500 0.003 0.000 2.469 17 R HA 0.182 4.522 4.340 0.000 0.000 0.250 17 R C -0.165 176.094 176.300 -0.069 0.000 0.909 17 R CA 0.744 56.830 56.100 -0.023 0.000 1.050 17 R CB 0.708 31.000 30.300 -0.014 0.000 1.256 17 R HN 0.419 nan 8.270 nan 0.000 0.550 18 T N 1.162 115.656 114.554 -0.101 0.000 2.881 18 T HA 0.101 4.451 4.350 0.000 0.000 0.291 18 T C -1.426 173.121 174.700 -0.256 0.000 0.990 18 T CA -0.664 61.279 62.100 -0.261 0.000 0.976 18 T CB 2.202 70.749 68.868 -0.534 0.000 0.970 18 T HN -0.083 nan 8.240 nan 0.000 0.438 19 D N 2.200 122.486 120.400 -0.191 0.000 2.441 19 D HA 0.162 4.802 4.640 0.000 0.000 0.221 19 D C 0.458 176.693 176.300 -0.109 0.000 1.156 19 D CA -0.438 53.523 54.000 -0.065 0.000 0.896 19 D CB 0.251 41.042 40.800 -0.015 0.000 1.028 19 D HN 0.506 nan 8.370 nan 0.000 0.509 20 Y N 1.960 122.273 120.300 0.022 0.000 2.224 20 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 20 Y C 2.404 178.269 175.900 -0.058 0.000 1.146 20 Y CA 1.197 59.277 58.100 -0.033 0.000 1.182 20 Y CB -0.037 38.376 38.460 -0.078 0.000 0.983 20 Y HN 0.615 nan 8.280 nan 0.000 0.524 21 H N -0.422 118.728 119.070 0.132 0.000 2.353 21 H HA -0.211 4.345 4.556 0.000 0.000 0.300 21 H C 2.164 177.516 175.328 0.041 0.000 1.090 21 H CA 1.913 58.007 56.048 0.076 0.000 1.327 21 H CB -0.167 29.627 29.762 0.054 0.000 1.383 21 H HN 0.463 nan 8.280 nan 0.000 0.508 22 Q N 0.857 120.735 119.800 0.131 0.000 2.119 22 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 22 Q C 2.437 178.451 176.000 0.024 0.000 0.972 22 Q CA 1.013 56.853 55.803 0.061 0.000 0.847 22 Q CB 0.170 28.926 28.738 0.030 0.000 0.903 22 Q HN 0.161 nan 8.270 nan 0.000 0.433 23 R N 0.302 120.796 120.500 -0.009 0.000 2.094 23 R HA -0.205 4.135 4.340 0.000 0.000 0.239 23 R C 2.201 178.505 176.300 0.007 0.000 1.137 23 R CA 1.668 57.748 56.100 -0.033 0.000 0.943 23 R CB -0.825 29.417 30.300 -0.096 0.000 0.850 23 R HN 0.356 nan 8.270 nan 0.000 0.433 24 L N 0.890 122.131 121.223 0.028 0.000 1.990 24 L HA -0.160 4.180 4.340 0.000 0.000 0.213 24 L C 2.197 179.082 176.870 0.025 0.000 1.072 24 L CA 2.018 56.874 54.840 0.026 0.000 0.755 24 L CB -0.629 41.437 42.059 0.012 0.000 0.889 24 L HN 0.161 nan 8.230 nan 0.000 0.432 25 R N -1.402 119.119 120.500 0.035 0.000 2.127 25 R HA -0.163 4.177 4.340 0.000 0.000 0.238 25 R C 2.080 178.394 176.300 0.022 0.000 1.134 25 R CA 1.276 57.395 56.100 0.033 0.000 0.975 25 R CB -0.464 29.862 30.300 0.043 0.000 0.865 25 R HN 0.271 nan 8.270 nan 0.000 0.447 26 L N 0.268 121.502 121.223 0.018 0.000 2.027 26 L HA -0.092 4.248 4.340 0.000 0.000 0.206 26 L C 1.847 178.722 176.870 0.009 0.000 1.074 26 L CA 1.661 56.508 54.840 0.011 0.000 0.745 26 L CB -0.511 41.549 42.059 0.003 0.000 0.898 26 L HN 0.183 nan 8.230 nan 0.000 0.433 27 L N -1.059 120.169 121.223 0.009 0.000 2.275 27 L HA -0.192 4.149 4.340 0.000 0.000 0.215 27 L C 2.153 179.029 176.870 0.009 0.000 1.119 27 L CA 0.752 55.597 54.840 0.008 0.000 0.790 27 L CB -0.548 41.518 42.059 0.011 0.000 0.919 27 L HN 0.221 nan 8.230 nan 0.000 0.443 28 K N 0.072 120.479 120.400 0.011 0.000 2.519 28 K HA -0.102 4.218 4.320 0.000 0.000 0.196 28 K C 2.227 178.832 176.600 0.008 0.000 1.041 28 K CA 1.224 57.517 56.287 0.010 0.000 0.954 28 K CB -0.046 32.462 32.500 0.013 0.000 0.774 28 K HN 0.430 nan 8.250 nan 0.000 0.480 29 S N -0.796 114.909 115.700 0.008 0.000 2.395 29 S HA 0.013 4.483 4.470 0.000 0.000 0.225 29 S C 1.718 176.321 174.600 0.005 0.000 1.027 29 S CA 0.766 58.970 58.200 0.006 0.000 0.965 29 S CB -0.030 63.174 63.200 0.007 0.000 0.812 29 S HN 0.399 nan 8.310 nan 0.000 0.482 30 G N 1.008 109.810 108.800 0.004 0.000 2.175 30 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 30 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 30 G C -0.006 174.895 174.900 0.002 0.000 0.982 30 G CA 0.314 45.416 45.100 0.003 0.000 0.641 30 G HN 0.630 nan 8.290 nan 0.000 0.527 31 K N 0.707 121.109 120.400 0.003 0.000 2.106 31 K HA 0.557 4.877 4.320 0.000 0.000 0.246 31 K C -2.563 174.037 176.600 0.000 0.000 0.987 31 K CA -1.982 54.306 56.287 0.002 0.000 0.904 31 K CB 1.094 33.596 32.500 0.004 0.000 1.071 31 K HN -0.015 nan 8.250 nan 0.000 0.453 32 P HA 0.140 nan 4.420 nan 0.000 0.275 32 P C -0.955 176.342 177.300 -0.004 0.000 1.228 32 P CA -0.201 62.897 63.100 -0.004 0.000 0.786 32 P CB 0.630 32.326 31.700 -0.007 0.000 0.927 33 R N 1.650 122.146 120.500 -0.007 0.000 2.404 33 R HA 0.394 4.734 4.340 0.000 0.000 0.291 33 R C -0.357 175.935 176.300 -0.013 0.000 1.025 33 R CA -0.898 55.197 56.100 -0.008 0.000 0.991 33 R CB 0.506 30.799 30.300 -0.012 0.000 1.053 33 R HN 0.364 nan 8.270 nan 0.000 0.479 34 L N 4.331 125.547 121.223 -0.011 0.000 2.352 34 L HA 0.209 4.549 4.340 0.000 0.000 0.272 34 L C -0.861 175.997 176.870 -0.021 0.000 1.109 34 L CA -0.327 54.502 54.840 -0.018 0.000 0.952 34 L CB 1.014 43.065 42.059 -0.015 0.000 1.314 34 L HN 0.297 nan 8.230 nan 0.000 0.427 35 V N 4.835 124.733 119.914 -0.028 0.000 2.425 35 V HA 0.389 4.509 4.120 0.000 0.000 0.276 35 V C 0.927 176.994 176.094 -0.043 0.000 1.017 35 V CA 0.230 62.510 62.300 -0.034 0.000 1.062 35 V CB 0.040 31.842 31.823 -0.036 0.000 0.997 35 V HN 0.861 nan 8.190 nan 0.000 0.476 36 A N 7.586 130.379 122.820 -0.045 0.000 2.271 36 A HA 0.875 5.196 4.320 0.000 0.000 0.317 36 A C -0.090 177.454 177.584 -0.066 0.000 1.245 36 A CA -0.726 51.277 52.037 -0.056 0.000 0.857 36 A CB 0.673 19.644 19.000 -0.048 0.000 1.175 36 A HN 0.664 nan 8.150 nan 0.000 0.512 37 R N 1.155 121.611 120.500 -0.075 0.000 2.867 37 R HA 0.681 5.021 4.340 0.000 0.000 0.268 37 R C -1.115 175.139 176.300 -0.077 0.000 1.014 37 R CA -0.629 55.429 56.100 -0.071 0.000 0.946 37 R CB 2.051 32.314 30.300 -0.062 0.000 1.208 37 R HN 0.900 nan 8.270 nan 0.000 0.477 38 K N -1.211 119.154 120.400 -0.059 0.000 2.523 38 K HA 0.572 4.892 4.320 0.000 0.000 0.257 38 K C -0.747 175.840 176.600 -0.022 0.000 0.932 38 K CA -0.755 55.505 56.287 -0.046 0.000 0.812 38 K CB 2.327 34.801 32.500 -0.044 0.000 1.326 38 K HN 0.422 nan 8.250 nan 0.000 0.433 39 S N 0.236 115.936 115.700 0.000 0.000 2.759 39 S HA 0.286 4.756 4.470 0.000 0.000 0.310 39 S C 0.359 174.960 174.600 0.003 0.000 1.123 39 S CA -0.727 57.485 58.200 0.019 0.000 0.959 39 S CB 1.034 64.277 63.200 0.071 0.000 1.172 39 S HN 0.687 nan 8.310 nan 0.000 0.539 40 N N 1.236 119.935 118.700 -0.001 0.000 2.104 40 N HA -0.025 4.715 4.740 0.000 0.000 0.190 40 N C 1.205 176.687 175.510 -0.046 0.000 1.024 40 N CA 1.434 54.475 53.050 -0.015 0.000 0.853 40 N CB -0.189 38.293 38.487 -0.009 0.000 1.008 40 N HN 0.533 nan 8.380 nan 0.000 0.424 41 K N -1.143 119.200 120.400 -0.095 0.000 2.276 41 K HA 0.097 4.417 4.320 0.000 0.000 0.198 41 K C 0.241 176.603 176.600 -0.396 0.000 1.052 41 K CA 0.426 56.555 56.287 -0.262 0.000 0.984 41 K CB 0.403 32.675 32.500 -0.381 0.000 0.836 41 K HN 0.231 nan 8.250 nan 0.000 0.490 42 H N -0.732 118.364 119.070 0.044 0.000 2.812 42 H HA 0.442 4.998 4.556 0.000 0.000 0.355 42 H C -0.882 174.399 175.328 -0.078 0.000 1.207 42 H CA -0.794 55.269 56.048 0.024 0.000 1.217 42 H CB 1.898 31.754 29.762 0.155 0.000 1.874 42 H HN -0.301 nan 8.280 nan 0.000 0.581 43 V N 1.293 121.204 119.914 -0.004 0.000 2.638 43 V HA 0.373 4.493 4.120 0.000 0.000 0.306 43 V C -0.217 175.695 176.094 -0.302 0.000 1.052 43 V CA -0.782 61.445 62.300 -0.121 0.000 0.885 43 V CB 2.546 34.332 31.823 -0.061 0.000 0.999 43 V HN 0.638 nan 8.190 nan 0.000 0.424 44 R N 3.425 123.762 120.500 -0.272 0.000 2.621 44 R HA 0.865 5.205 4.340 0.000 0.000 0.292 44 R C -1.005 175.206 176.300 -0.148 0.000 0.969 44 R CA -0.312 55.618 56.100 -0.284 0.000 0.887 44 R CB 1.982 32.097 30.300 -0.308 0.000 1.180 44 R HN 0.855 nan 8.270 nan 0.000 0.450 45 A N 4.050 126.799 122.820 -0.119 0.000 2.343 45 A HA 0.484 4.804 4.320 0.000 0.000 0.308 45 A C -1.248 176.299 177.584 -0.062 0.000 1.092 45 A CA -0.675 51.311 52.037 -0.084 0.000 0.751 45 A CB 1.616 20.562 19.000 -0.090 0.000 1.203 45 A HN 0.773 nan 8.150 nan 0.000 0.452 46 Q N 1.477 121.247 119.800 -0.049 0.000 2.372 46 Q HA 0.515 4.855 4.340 0.000 0.000 0.273 46 Q C -1.375 174.606 176.000 -0.031 0.000 1.078 46 Q CA -0.852 54.930 55.803 -0.035 0.000 0.806 46 Q CB 2.649 31.370 28.738 -0.027 0.000 1.332 46 Q HN 0.548 nan 8.270 nan 0.000 0.435 47 L N 2.985 124.192 121.223 -0.026 0.000 2.277 47 L HA 0.457 4.797 4.340 0.000 0.000 0.284 47 L C -0.802 176.058 176.870 -0.017 0.000 1.028 47 L CA -0.364 54.463 54.840 -0.023 0.000 0.835 47 L CB 1.138 43.183 42.059 -0.023 0.000 1.215 47 L HN 0.461 nan 8.230 nan 0.000 0.425 48 V N 2.788 122.692 119.914 -0.016 0.000 2.547 48 V HA 0.561 4.681 4.120 0.000 0.000 0.299 48 V C 0.427 176.515 176.094 -0.009 0.000 1.040 48 V CA -0.437 61.855 62.300 -0.012 0.000 0.913 48 V CB 2.086 33.900 31.823 -0.014 0.000 0.992 48 V HN 0.734 nan 8.190 nan 0.000 0.449 49 T N 3.458 118.008 114.554 -0.006 0.000 2.924 49 T HA 0.607 4.957 4.350 0.000 0.000 0.291 49 T C -0.892 173.808 174.700 -0.001 0.000 1.045 49 T CA -0.453 61.645 62.100 -0.004 0.000 1.015 49 T CB 1.408 70.274 68.868 -0.003 0.000 1.103 49 T HN 0.410 nan 8.240 nan 0.000 0.496 50 L N 2.799 124.023 121.223 0.001 0.000 2.380 50 L HA 0.688 5.028 4.340 0.000 0.000 0.273 50 L C 0.544 177.417 176.870 0.004 0.000 1.138 50 L CA 0.638 55.481 54.840 0.004 0.000 0.832 50 L CB 0.576 42.638 42.059 0.005 0.000 1.124 50 L HN 0.783 nan 8.230 nan 0.000 0.454 51 G N 3.619 112.423 108.800 0.006 0.000 2.680 51 G HA2 0.537 4.498 3.960 0.000 0.000 0.290 51 G HA3 0.537 4.498 3.960 0.000 0.000 0.290 51 G C -2.303 172.601 174.900 0.007 0.000 1.355 51 G CA -0.765 44.338 45.100 0.006 0.000 0.903 51 G HN 0.483 nan 8.290 nan 0.000 0.474 52 P HA -0.062 nan 4.420 nan 0.000 0.215 52 P C 1.024 178.329 177.300 0.007 0.000 1.153 52 P CA 1.027 64.130 63.100 0.006 0.000 0.853 52 P CB 0.343 32.045 31.700 0.004 0.000 0.788 53 N N -1.343 117.362 118.700 0.008 0.000 2.187 53 N HA 0.266 5.006 4.740 0.000 0.000 0.212 53 N C 0.844 176.361 175.510 0.012 0.000 1.152 53 N CA 0.656 53.711 53.050 0.009 0.000 0.872 53 N CB 1.481 39.972 38.487 0.007 0.000 1.025 53 N HN 0.167 nan 8.380 nan 0.000 0.514 54 G N -0.063 108.745 108.800 0.013 0.000 2.356 54 G HA2 -0.061 3.899 3.960 0.000 0.000 0.288 54 G HA3 -0.061 3.899 3.960 0.000 0.000 0.288 54 G C -1.959 172.948 174.900 0.011 0.000 1.302 54 G CA -0.781 44.329 45.100 0.016 0.000 0.887 54 G HN -0.076 nan 8.290 nan 0.000 0.521 55 D N 0.316 120.722 120.400 0.009 0.000 2.358 55 D HA 0.452 5.093 4.640 0.000 0.000 0.244 55 D C -0.716 175.585 176.300 0.002 0.000 1.163 55 D CA 0.321 54.323 54.000 0.004 0.000 0.945 55 D CB 1.176 41.975 40.800 -0.001 0.000 1.152 55 D HN 0.260 nan 8.370 nan 0.000 0.451 56 D N 0.481 120.880 120.400 -0.000 0.000 2.505 56 D HA 0.160 4.800 4.640 0.000 0.000 0.250 56 D C -0.672 175.626 176.300 -0.003 0.000 1.164 56 D CA -0.322 53.678 54.000 -0.001 0.000 0.870 56 D CB 1.429 42.229 40.800 -0.000 0.000 1.160 56 D HN 0.035 nan 8.370 nan 0.000 0.549 57 T N 3.123 117.675 114.554 -0.004 0.000 2.737 57 T HA 0.100 4.450 4.350 0.000 0.000 0.296 57 T C 1.506 176.203 174.700 -0.005 0.000 0.922 57 T CA -0.321 61.776 62.100 -0.006 0.000 1.079 57 T CB 0.931 69.796 68.868 -0.005 0.000 0.892 57 T HN 0.130 nan 8.240 nan 0.000 0.514 58 L N 2.751 123.969 121.223 -0.007 0.000 2.477 58 L HA 0.501 4.841 4.340 0.000 0.000 0.220 58 L C 1.091 177.956 176.870 -0.008 0.000 1.106 58 L CA 0.536 55.372 54.840 -0.007 0.000 0.851 58 L CB -0.428 41.626 42.059 -0.008 0.000 0.994 58 L HN 0.832 nan 8.230 nan 0.000 0.462 59 A N -1.888 120.926 122.820 -0.011 0.000 2.590 59 A HA 0.691 5.011 4.320 0.000 0.000 0.296 59 A C -0.647 176.926 177.584 -0.018 0.000 1.050 59 A CA 0.052 52.081 52.037 -0.014 0.000 0.697 59 A CB 0.796 19.785 19.000 -0.018 0.000 1.277 59 A HN 0.006 nan 8.150 nan 0.000 0.411 60 S N -0.348 115.341 115.700 -0.017 0.000 2.636 60 S HA 1.020 5.490 4.470 0.000 0.000 0.268 60 S C -0.600 173.987 174.600 -0.021 0.000 1.159 60 S CA -0.153 58.034 58.200 -0.021 0.000 0.815 60 S CB 1.167 64.362 63.200 -0.008 0.000 1.130 60 S HN 2.653 nan 8.310 nan 0.000 0.471 61 A N 0.647 123.452 122.820 -0.026 0.000 2.574 61 A HA 0.793 5.113 4.320 0.000 0.000 0.297 61 A C -1.609 175.976 177.584 0.001 0.000 1.062 61 A CA -0.508 51.515 52.037 -0.023 0.000 0.686 61 A CB 1.401 20.355 19.000 -0.077 0.000 1.285 61 A HN 1.024 nan 8.150 nan 0.000 0.403 62 H N 0.959 119.981 119.070 -0.079 0.000 2.690 62 H HA 0.461 5.017 4.556 0.000 0.000 0.368 62 H C 1.276 176.540 175.328 -0.106 0.000 1.150 62 H CA 0.248 56.242 56.048 -0.091 0.000 1.174 62 H CB 2.488 32.187 29.762 -0.105 0.000 1.684 62 H HN 0.808 nan 8.280 nan 0.000 0.538 63 S N 2.189 117.921 115.700 0.055 0.000 2.419 63 S HA -0.222 4.248 4.470 0.000 0.000 0.235 63 S C 1.978 176.668 174.600 0.149 0.000 1.019 63 S CA 1.530 59.781 58.200 0.085 0.000 0.982 63 S CB -0.383 62.902 63.200 0.142 0.000 0.789 63 S HN 0.636 nan 8.310 nan 0.000 0.490 64 S N 3.592 119.406 115.700 0.190 0.000 2.343 64 S HA -0.191 4.279 4.470 0.000 0.000 0.219 64 S C 1.415 176.009 174.600 -0.010 0.000 1.033 64 S CA 1.165 59.297 58.200 -0.112 0.000 1.014 64 S CB -1.185 61.684 63.200 -0.552 0.000 0.915 64 S HN 0.778 nan 8.310 nan 0.000 0.435 65 D N 1.309 121.706 120.400 -0.005 0.000 2.403 65 D HA 0.033 4.673 4.640 0.000 0.000 0.260 65 D C 1.321 177.706 176.300 0.142 0.000 1.243 65 D CA 0.014 54.055 54.000 0.068 0.000 0.918 65 D CB -0.008 40.836 40.800 0.074 0.000 0.939 65 D HN 0.359 nan 8.370 nan 0.000 0.507 66 L N 0.997 122.268 121.223 0.079 0.000 2.168 66 L HA 0.183 4.524 4.340 0.000 0.000 0.203 66 L C 2.405 179.396 176.870 0.202 0.000 1.078 66 L CA 1.073 55.921 54.840 0.014 0.000 0.780 66 L CB -0.640 41.278 42.059 -0.235 0.000 0.939 66 L HN 0.067 nan 8.230 nan 0.000 0.451 67 A N -0.750 122.212 122.820 0.237 0.000 1.978 67 A HA -0.287 4.033 4.320 0.000 0.000 0.220 67 A C 2.199 179.920 177.584 0.228 0.000 1.170 67 A CA 1.736 53.944 52.037 0.286 0.000 0.636 67 A CB -0.784 18.342 19.000 0.210 0.000 0.810 67 A HN 0.593 nan 8.150 nan 0.000 0.448 68 E N -1.820 118.499 120.200 0.199 0.000 2.394 68 E HA -0.224 4.127 4.350 0.000 0.000 0.202 68 E C 0.193 176.733 176.600 -0.101 0.000 1.029 68 E CA 1.167 57.600 56.400 0.056 0.000 0.855 68 E CB -0.122 29.615 29.700 0.062 0.000 0.770 68 E HN 0.821 nan 8.360 nan 0.000 0.527 69 Y N -1.432 118.913 120.300 0.075 0.000 2.641 69 Y HA 0.353 4.904 4.550 0.000 0.000 0.248 69 Y C 0.619 176.601 175.900 0.135 0.000 1.170 69 Y CA 0.105 58.253 58.100 0.080 0.000 1.201 69 Y CB 1.643 40.132 38.460 0.048 0.000 1.232 69 Y HN 0.039 nan 8.280 nan 0.000 0.537 70 G N 0.191 109.167 108.800 0.293 0.000 2.754 70 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 70 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 70 G C -0.885 174.284 174.900 0.448 0.000 1.121 70 G CA -0.632 44.658 45.100 0.317 0.000 0.954 70 G HN 0.276 nan 8.290 nan 0.000 0.511 71 W N 1.750 123.124 121.300 0.123 0.000 2.647 71 W HA 0.586 5.246 4.660 0.000 0.000 0.328 71 W C 0.013 176.548 176.519 0.027 0.000 1.018 71 W CA -0.671 56.671 57.345 -0.005 0.000 1.245 71 W CB 1.678 31.093 29.460 -0.076 0.000 1.356 71 W HN 0.332 nan 8.180 nan 0.000 0.443 72 E N 3.444 123.513 120.200 -0.217 0.000 2.498 72 E HA 0.235 4.586 4.350 0.000 0.000 0.203 72 E C 0.564 176.683 176.600 -0.802 0.000 1.013 72 E CA 0.125 56.390 56.400 -0.224 0.000 0.927 72 E CB 0.662 30.449 29.700 0.145 0.000 1.012 72 E HN 0.350 nan 8.360 nan 0.000 0.482 73 A N 1.707 123.594 122.820 -1.555 0.000 2.259 73 A HA 0.489 4.809 4.320 0.000 0.000 0.278 73 A C -2.274 174.923 177.584 -0.645 0.000 1.107 73 A CA -1.160 49.891 52.037 -1.643 0.000 0.828 73 A CB -0.052 17.855 19.000 -1.822 0.000 1.111 73 A HN 0.031 nan 8.150 nan 0.000 0.498 74 P HA 0.152 nan 4.420 nan 0.000 0.273 74 P C 0.581 177.958 177.300 0.129 0.000 1.258 74 P CA 0.839 63.830 63.100 -0.181 0.000 0.802 74 P CB 0.344 31.916 31.700 -0.214 0.000 1.040 75 T N -5.585 109.025 114.554 0.093 0.000 3.087 75 T HA 0.288 4.639 4.350 0.000 0.000 0.283 75 T C 0.974 175.728 174.700 0.090 0.000 0.956 75 T CA -0.040 62.163 62.100 0.170 0.000 0.894 75 T CB -0.360 68.688 68.868 0.299 0.000 1.160 75 T HN 0.433 nan 8.240 nan 0.000 0.532 76 G N 2.257 111.079 108.800 0.036 0.000 4.486 76 G HA2 0.506 4.466 3.960 0.000 0.000 0.306 76 G HA3 0.506 4.466 3.960 0.000 0.000 0.306 76 G C -0.331 174.610 174.900 0.069 0.000 1.331 76 G CA -0.753 44.363 45.100 0.026 0.000 1.113 76 G HN 0.625 nan 8.290 nan 0.000 0.594 77 N N -1.553 117.211 118.700 0.107 0.000 3.102 77 N HA 0.438 5.178 4.740 0.000 0.000 0.299 77 N C 1.255 176.845 175.510 0.133 0.000 1.482 77 N CA -1.027 52.108 53.050 0.142 0.000 0.785 77 N CB 0.654 39.256 38.487 0.192 0.000 1.680 77 N HN -0.226 nan 8.380 nan 0.000 0.594 78 M N -0.770 118.925 119.600 0.159 0.000 2.059 78 M HA 0.012 4.492 4.480 0.000 0.000 0.259 78 M C -0.890 175.466 176.300 0.093 0.000 1.072 78 M CA 1.820 57.185 55.300 0.107 0.000 1.117 78 M CB -2.362 30.283 32.600 0.076 0.000 1.320 78 M HN 0.469 nan 8.290 nan 0.000 0.408 79 P HA -0.118 nan 4.420 nan 0.000 0.216 79 P C 1.912 179.298 177.300 0.144 0.000 1.150 79 P CA 1.608 64.761 63.100 0.089 0.000 0.843 79 P CB -0.075 31.774 31.700 0.249 0.000 0.787 80 S N -0.823 114.934 115.700 0.096 0.000 2.343 80 S HA -0.177 4.294 4.470 0.000 0.000 0.219 80 S C 2.017 176.589 174.600 -0.047 0.000 1.033 80 S CA 1.505 59.654 58.200 -0.085 0.000 1.014 80 S CB -1.167 62.065 63.200 0.052 0.000 0.915 80 S HN 0.065 nan 8.310 nan 0.000 0.435 81 A N 0.353 123.194 122.820 0.035 0.000 1.892 81 A HA -0.130 4.190 4.320 0.000 0.000 0.218 81 A C 2.064 179.684 177.584 0.060 0.000 1.188 81 A CA 2.004 54.059 52.037 0.030 0.000 0.631 81 A CB -1.414 17.613 19.000 0.046 0.000 0.822 81 A HN 0.819 nan 8.150 nan 0.000 0.447 82 Y N 0.458 120.775 120.300 0.027 0.000 2.070 82 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 82 Y C 2.041 177.970 175.900 0.048 0.000 1.148 82 Y CA 2.109 60.262 58.100 0.087 0.000 1.125 82 Y CB -0.414 38.165 38.460 0.197 0.000 0.975 82 Y HN 0.210 nan 8.280 nan 0.000 0.492 83 L N -0.370 121.030 121.223 0.294 0.000 2.081 83 L HA -0.290 4.050 4.340 0.000 0.000 0.212 83 L C 2.366 179.131 176.870 -0.175 0.000 1.080 83 L CA 1.929 56.784 54.840 0.024 0.000 0.754 83 L CB -1.040 40.932 42.059 -0.146 0.000 0.893 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 T N -0.383 114.071 114.554 -0.167 0.000 2.746 84 T HA -0.145 4.205 4.350 0.000 0.000 0.267 84 T C 1.872 176.469 174.700 -0.171 0.000 1.039 84 T CA 1.370 63.368 62.100 -0.170 0.000 1.142 84 T CB -0.633 68.153 68.868 -0.137 0.000 0.866 84 T HN 0.586 nan 8.240 nan 0.000 0.444 85 G N 1.645 110.335 108.800 -0.183 0.000 2.459 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 85 G C 1.524 176.286 174.900 -0.231 0.000 1.183 85 G CA 0.933 45.915 45.100 -0.196 0.000 0.776 85 G HN 0.430 nan 8.290 nan 0.000 0.552 86 L N 0.145 121.174 121.223 -0.324 0.000 2.042 86 L HA -0.010 4.330 4.340 0.000 0.000 0.210 86 L C 2.523 179.275 176.870 -0.197 0.000 1.076 86 L CA 1.703 56.375 54.840 -0.280 0.000 0.749 86 L CB -0.610 41.270 42.059 -0.300 0.000 0.893 86 L HN 0.208 nan 8.230 nan 0.000 0.432 87 L N -0.046 121.052 121.223 -0.209 0.000 1.976 87 L HA -0.081 4.259 4.340 0.000 0.000 0.209 87 L C 2.567 179.346 176.870 -0.151 0.000 1.071 87 L CA 2.235 56.947 54.840 -0.213 0.000 0.746 87 L CB -1.318 40.584 42.059 -0.262 0.000 0.890 87 L HN 0.289 nan 8.230 nan 0.000 0.432 88 A N -0.509 122.232 122.820 -0.132 0.000 1.908 88 A HA -0.138 4.182 4.320 0.000 0.000 0.218 88 A C 2.347 179.879 177.584 -0.087 0.000 1.181 88 A CA 1.845 53.825 52.037 -0.094 0.000 0.627 88 A CB -1.705 17.242 19.000 -0.088 0.000 0.818 88 A HN 0.572 nan 8.150 nan 0.000 0.445 89 G N -0.096 108.641 108.800 -0.105 0.000 2.459 89 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 89 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 89 G C 1.569 176.424 174.900 -0.075 0.000 1.183 89 G CA 1.130 46.176 45.100 -0.091 0.000 0.776 89 G HN 0.445 nan 8.290 nan 0.000 0.552 90 L N -0.186 120.986 121.223 -0.084 0.000 2.013 90 L HA -0.149 4.191 4.340 0.000 0.000 0.212 90 L C 3.201 180.043 176.870 -0.046 0.000 1.073 90 L CA 1.518 56.319 54.840 -0.064 0.000 0.753 90 L CB -0.382 41.632 42.059 -0.076 0.000 0.890 90 L HN 0.184 nan 8.230 nan 0.000 0.432 91 R N -0.347 120.123 120.500 -0.050 0.000 2.120 91 R HA -0.113 4.227 4.340 0.000 0.000 0.234 91 R C 2.406 178.690 176.300 -0.026 0.000 1.123 91 R CA 1.075 57.157 56.100 -0.030 0.000 0.975 91 R CB -0.441 29.842 30.300 -0.028 0.000 0.866 91 R HN 0.384 nan 8.270 nan 0.000 0.446 92 A N 1.143 123.942 122.820 -0.035 0.000 1.858 92 A HA -0.185 4.136 4.320 0.000 0.000 0.216 92 A C 2.041 179.611 177.584 -0.023 0.000 1.190 92 A CA 1.063 53.082 52.037 -0.029 0.000 0.617 92 A CB -0.328 18.650 19.000 -0.036 0.000 0.827 92 A HN 0.181 nan 8.150 nan 0.000 0.443 93 Q N -0.476 119.309 119.800 -0.026 0.000 2.181 93 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 93 Q C 1.943 177.934 176.000 -0.014 0.000 0.980 93 Q CA 1.391 57.181 55.803 -0.020 0.000 0.862 93 Q CB -0.329 28.395 28.738 -0.023 0.000 0.905 93 Q HN 0.637 nan 8.270 nan 0.000 0.429 94 E N 0.493 120.685 120.200 -0.013 0.000 2.031 94 E HA -0.114 4.236 4.350 0.000 0.000 0.193 94 E C 1.679 178.275 176.600 -0.005 0.000 0.994 94 E CA 1.236 57.632 56.400 -0.007 0.000 0.800 94 E CB -0.195 29.503 29.700 -0.004 0.000 0.752 94 E HN 0.306 nan 8.360 nan 0.000 0.447 95 A N -0.520 122.296 122.820 -0.007 0.000 2.239 95 A HA 0.164 4.484 4.320 0.000 0.000 0.209 95 A C 1.649 179.229 177.584 -0.006 0.000 1.171 95 A CA 1.488 53.521 52.037 -0.006 0.000 0.768 95 A CB -0.334 18.662 19.000 -0.007 0.000 0.790 95 A HN 0.362 nan 8.150 nan 0.000 0.478 96 G N -2.125 106.671 108.800 -0.007 0.000 2.232 96 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 96 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 96 G C 0.276 175.171 174.900 -0.008 0.000 0.996 96 G CA -0.045 45.051 45.100 -0.006 0.000 0.626 96 G HN 0.770 nan 8.290 nan 0.000 0.509 97 V N 1.412 121.320 119.914 -0.010 0.000 2.673 97 V HA 0.275 4.395 4.120 0.000 0.000 0.303 97 V C 1.246 177.332 176.094 -0.013 0.000 1.046 97 V CA 1.446 63.739 62.300 -0.011 0.000 1.126 97 V CB 1.299 33.113 31.823 -0.014 0.000 0.934 97 V HN 0.503 nan 8.190 nan 0.000 0.487 98 E N 2.524 122.717 120.200 -0.010 0.000 2.508 98 E HA 0.157 4.507 4.350 0.000 0.000 0.217 98 E C 0.162 176.757 176.600 -0.009 0.000 0.896 98 E CA 0.046 56.440 56.400 -0.010 0.000 1.118 98 E CB 1.018 30.714 29.700 -0.007 0.000 1.133 98 E HN 0.941 nan 8.360 nan 0.000 0.526 99 E N 0.377 120.573 120.200 -0.007 0.000 2.366 99 E HA 0.755 5.105 4.350 0.000 0.000 0.278 99 E C -1.261 175.337 176.600 -0.003 0.000 0.923 99 E CA -1.023 55.376 56.400 -0.003 0.000 0.761 99 E CB 2.332 32.033 29.700 0.002 0.000 1.231 99 E HN -0.002 nan 8.360 nan 0.000 0.443 100 A N 1.234 124.054 122.820 0.001 0.000 2.583 100 A HA 0.732 5.052 4.320 0.000 0.000 0.289 100 A C -1.481 176.110 177.584 0.012 0.000 1.151 100 A CA -0.729 51.309 52.037 0.002 0.000 0.695 100 A CB 1.981 20.977 19.000 -0.007 0.000 1.290 100 A HN 0.348 nan 8.150 nan 0.000 0.419 101 V N 0.947 120.869 119.914 0.012 0.000 2.525 101 V HA 0.378 4.498 4.120 0.000 0.000 0.299 101 V C -0.690 175.418 176.094 0.024 0.000 1.034 101 V CA -0.468 61.845 62.300 0.022 0.000 0.863 101 V CB 1.444 33.277 31.823 0.017 0.000 0.999 101 V HN 0.879 nan 8.190 nan 0.000 0.423 102 L N 4.730 125.979 121.223 0.043 0.000 2.534 102 L HA 0.319 4.660 4.340 0.000 0.000 0.271 102 L C -0.000 176.894 176.870 0.040 0.000 1.178 102 L CA 0.833 55.704 54.840 0.052 0.000 0.907 102 L CB 0.267 42.388 42.059 0.103 0.000 1.164 102 L HN 0.734 nan 8.230 nan 0.000 0.482 103 D N 5.545 125.954 120.400 0.015 0.000 2.441 103 D HA 0.141 4.781 4.640 0.000 0.000 0.231 103 D C 0.666 176.956 176.300 -0.016 0.000 1.073 103 D CA -0.393 53.606 54.000 -0.002 0.000 0.850 103 D CB 0.736 41.526 40.800 -0.017 0.000 1.062 103 D HN 0.648 nan 8.370 nan 0.000 0.524 104 I N 1.197 121.755 120.570 -0.020 0.000 3.855 104 I HA 0.382 4.552 4.170 0.000 0.000 0.327 104 I C 1.118 177.199 176.117 -0.061 0.000 1.359 104 I CA -0.237 61.030 61.300 -0.054 0.000 1.142 104 I CB -0.171 37.773 38.000 -0.092 0.000 1.041 104 I HN 0.419 nan 8.210 nan 0.000 0.403 105 G N 2.921 111.691 108.800 -0.051 0.000 2.652 105 G HA2 -0.345 3.616 3.960 0.000 0.000 0.318 105 G HA3 -0.345 3.616 3.960 0.000 0.000 0.318 105 G C 0.353 175.222 174.900 -0.053 0.000 1.295 105 G CA 0.655 45.721 45.100 -0.057 0.000 0.999 105 G HN 0.422 nan 8.290 nan 0.000 0.548 106 L N 1.500 122.692 121.223 -0.052 0.000 2.688 106 L HA 0.262 4.602 4.340 0.000 0.000 0.234 106 L C 0.849 177.689 176.870 -0.050 0.000 1.192 106 L CA -0.253 54.561 54.840 -0.043 0.000 0.984 106 L CB -0.638 41.400 42.059 -0.034 0.000 1.232 106 L HN 0.300 nan 8.230 nan 0.000 0.465 107 N N -0.906 117.753 118.700 -0.069 0.000 2.463 107 N HA 0.244 4.984 4.740 0.000 0.000 0.270 107 N C -0.264 175.185 175.510 -0.102 0.000 1.205 107 N CA -0.123 52.872 53.050 -0.091 0.000 0.974 107 N CB 1.031 39.445 38.487 -0.122 0.000 1.197 107 N HN -0.095 nan 8.380 nan 0.000 0.504 108 S N 0.970 116.602 115.700 -0.114 0.000 2.508 108 S HA 0.300 4.770 4.470 0.000 0.000 0.284 108 S C -2.131 172.363 174.600 -0.177 0.000 1.192 108 S CA -0.974 57.165 58.200 -0.103 0.000 1.070 108 S CB 1.328 64.488 63.200 -0.066 0.000 1.004 108 S HN 0.419 nan 8.310 nan 0.000 0.493 109 P HA 0.074 nan 4.420 nan 0.000 0.286 109 P C -0.443 176.909 177.300 0.086 0.000 1.577 109 P CA 0.081 63.156 63.100 -0.042 0.000 0.805 109 P CB -0.858 30.943 31.700 0.167 0.000 1.706 110 T N 2.460 116.981 114.554 -0.056 0.000 2.867 110 T HA 0.088 4.438 4.350 0.000 0.000 0.297 110 T C -2.211 172.620 174.700 0.219 0.000 0.989 110 T CA -0.814 61.316 62.100 0.049 0.000 1.159 110 T CB -0.308 68.548 68.868 -0.021 0.000 0.928 110 T HN 0.042 nan 8.240 nan 0.000 0.538 111 P HA 0.189 nan 4.420 nan 0.000 0.264 111 P C 1.046 178.472 177.300 0.211 0.000 1.193 111 P CA 0.798 64.056 63.100 0.264 0.000 0.763 111 P CB 0.271 32.041 31.700 0.117 0.000 0.810 112 G N 1.778 110.745 108.800 0.280 0.000 2.179 112 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 0.601 175.580 174.900 0.132 0.000 0.977 112 G CA 0.195 45.394 45.100 0.165 0.000 0.641 112 G HN 0.549 nan 8.290 nan 0.000 0.533 113 S N -0.533 115.252 115.700 0.142 0.000 2.634 113 S HA 0.362 4.832 4.470 0.000 0.000 0.254 113 S C 1.613 176.221 174.600 0.012 0.000 1.299 113 S CA 0.518 58.712 58.200 -0.010 0.000 0.974 113 S CB 0.776 63.876 63.200 -0.167 0.000 1.001 113 S HN 0.425 nan 8.310 nan 0.000 0.584 114 K N 0.573 120.950 120.400 -0.039 0.000 2.116 114 K HA -0.047 4.273 4.320 0.000 0.000 0.203 114 K C 2.062 178.651 176.600 -0.018 0.000 1.052 114 K CA 1.109 57.394 56.287 -0.004 0.000 0.952 114 K CB -0.525 31.968 32.500 -0.012 0.000 0.729 114 K HN 0.526 nan 8.250 nan 0.000 0.446 115 V N -1.007 118.835 119.914 -0.119 0.000 2.568 115 V HA -0.201 3.919 4.120 0.000 0.000 0.253 115 V C 1.750 177.848 176.094 0.006 0.000 1.072 115 V CA 1.498 63.724 62.300 -0.124 0.000 1.084 115 V CB -0.874 30.802 31.823 -0.245 0.000 0.676 115 V HN 0.188 nan 8.190 nan 0.000 0.469 116 F N 0.611 120.566 119.950 0.009 0.000 2.335 116 F HA 0.275 4.802 4.527 0.000 0.000 0.296 116 F C 2.712 178.535 175.800 0.039 0.000 1.091 116 F CA 0.531 58.544 58.000 0.021 0.000 1.399 116 F CB -0.172 38.844 39.000 0.027 0.000 1.067 116 F HN 0.273 nan 8.300 nan 0.000 0.520 117 A N 0.875 123.840 122.820 0.241 0.000 1.898 117 A HA -0.131 4.189 4.320 0.000 0.000 0.216 117 A C 2.061 179.727 177.584 0.137 0.000 1.181 117 A CA 1.184 53.357 52.037 0.227 0.000 0.620 117 A CB -0.946 18.175 19.000 0.202 0.000 0.819 117 A HN 0.355 nan 8.150 nan 0.000 0.442 118 I N -0.454 120.154 120.570 0.063 0.000 2.208 118 I HA -0.349 3.821 4.170 0.000 0.000 0.245 118 I C 2.826 178.912 176.117 -0.051 0.000 1.097 118 I CA 1.981 63.265 61.300 -0.028 0.000 1.363 118 I CB -0.397 37.584 38.000 -0.031 0.000 1.051 118 I HN 0.561 nan 8.210 nan 0.000 0.413 119 Q N 1.112 120.929 119.800 0.029 0.000 2.050 119 Q HA -0.298 4.042 4.340 0.000 0.000 0.202 119 Q C 2.170 178.138 176.000 -0.054 0.000 0.980 119 Q CA 2.094 57.905 55.803 0.013 0.000 0.840 119 Q CB -0.114 28.688 28.738 0.106 0.000 0.898 119 Q HN 0.492 nan 8.270 nan 0.000 0.424 120 E N -0.926 119.271 120.200 -0.005 0.000 2.153 120 E HA -0.168 4.182 4.350 0.000 0.000 0.194 120 E C 1.784 178.299 176.600 -0.141 0.000 0.988 120 E CA 1.130 57.522 56.400 -0.014 0.000 0.811 120 E CB -0.312 29.497 29.700 0.180 0.000 0.746 120 E HN 0.532 nan 8.360 nan 0.000 0.466 121 G N 0.775 109.339 108.800 -0.393 0.000 2.453 121 G HA2 -0.270 3.691 3.960 0.000 0.000 0.215 121 G HA3 -0.270 3.691 3.960 0.000 0.000 0.215 121 G C 1.679 176.349 174.900 -0.384 0.000 1.201 121 G CA 0.936 45.546 45.100 -0.816 0.000 0.784 121 G HN 0.409 nan 8.290 nan 0.000 0.545 122 A N 0.358 123.028 122.820 -0.250 0.000 2.024 122 A HA 0.047 4.367 4.320 0.000 0.000 0.220 122 A C 2.379 179.882 177.584 -0.135 0.000 1.164 122 A CA 1.250 53.190 52.037 -0.162 0.000 0.643 122 A CB -0.307 18.624 19.000 -0.114 0.000 0.806 122 A HN 0.426 nan 8.150 nan 0.000 0.451 123 I N -0.596 119.884 120.570 -0.150 0.000 2.333 123 I HA -0.151 4.019 4.170 0.000 0.000 0.246 123 I C 1.586 177.632 176.117 -0.120 0.000 1.106 123 I CA 1.125 62.336 61.300 -0.148 0.000 1.411 123 I CB -0.407 37.449 38.000 -0.239 0.000 1.082 123 I HN 0.209 nan 8.210 nan 0.000 0.420 124 D N 1.389 121.722 120.400 -0.110 0.000 2.263 124 D HA -0.113 4.527 4.640 0.000 0.000 0.208 124 D C 2.046 178.314 176.300 -0.053 0.000 0.971 124 D CA 1.180 55.145 54.000 -0.058 0.000 0.867 124 D CB 0.026 40.841 40.800 0.025 0.000 0.929 124 D HN 0.314 nan 8.370 nan 0.000 0.492 125 A N -0.151 122.619 122.820 -0.083 0.000 2.239 125 A HA 0.293 4.614 4.320 0.000 0.000 0.209 125 A C 1.803 179.355 177.584 -0.053 0.000 1.171 125 A CA 1.312 53.306 52.037 -0.070 0.000 0.768 125 A CB -0.180 18.763 19.000 -0.095 0.000 0.790 125 A HN 0.285 nan 8.150 nan 0.000 0.478 126 G N -2.495 106.274 108.800 -0.053 0.000 2.179 126 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 126 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 126 G C -0.124 174.753 174.900 -0.038 0.000 0.990 126 G CA 0.046 45.122 45.100 -0.039 0.000 0.646 126 G HN 0.381 nan 8.290 nan 0.000 0.517 127 L N 2.274 123.468 121.223 -0.049 0.000 2.331 127 L HA 0.484 4.824 4.340 0.000 0.000 0.278 127 L C -0.237 176.613 176.870 -0.034 0.000 1.106 127 L CA -0.593 54.223 54.840 -0.040 0.000 0.824 127 L CB 1.007 43.037 42.059 -0.047 0.000 1.142 127 L HN 0.084 nan 8.230 nan 0.000 0.443 128 D N 6.065 126.457 120.400 -0.014 0.000 2.339 128 D HA 0.358 4.998 4.640 0.000 0.000 0.241 128 D C -0.342 175.970 176.300 0.021 0.000 1.183 128 D CA 0.382 54.386 54.000 0.008 0.000 0.859 128 D CB 0.890 41.698 40.800 0.013 0.000 1.067 128 D HN 0.288 nan 8.370 nan 0.000 0.484 129 I N 3.349 123.948 120.570 0.048 0.000 2.512 129 I HA 0.186 4.356 4.170 0.000 0.000 0.287 129 I C -2.458 173.766 176.117 0.179 0.000 1.069 129 I CA -2.246 59.096 61.300 0.070 0.000 1.056 129 I CB 2.561 40.577 38.000 0.027 0.000 1.229 129 I HN -0.104 nan 8.210 nan 0.000 0.429 130 P HA 0.020 nan 4.420 nan 0.000 0.260 130 P C -0.952 176.407 177.300 0.098 0.000 1.185 130 P CA 0.716 63.854 63.100 0.064 0.000 0.763 130 P CB 0.128 31.838 31.700 0.017 0.000 0.776 131 H N 1.563 120.605 119.070 -0.045 0.000 3.015 131 H HA 0.553 5.109 4.556 0.000 0.000 0.282 131 H C -1.368 173.903 175.328 -0.095 0.000 1.508 131 H CA -0.869 55.133 56.048 -0.075 0.000 1.209 131 H CB 1.365 31.081 29.762 -0.076 0.000 1.869 131 H HN 0.196 nan 8.280 nan 0.000 0.591 132 N N 0.495 119.132 118.700 -0.104 0.000 2.571 132 N HA 0.074 4.814 4.740 0.000 0.000 0.286 132 N C -0.367 175.106 175.510 -0.060 0.000 1.138 132 N CA -0.243 52.717 53.050 -0.150 0.000 0.859 132 N CB 1.573 39.964 38.487 -0.160 0.000 1.414 132 N HN 0.521 nan 8.380 nan 0.000 0.529 133 D N 1.352 121.760 120.400 0.013 0.000 2.126 133 D HA -0.229 4.411 4.640 0.000 0.000 0.190 133 D C 0.632 176.911 176.300 -0.035 0.000 1.001 133 D CA 1.817 55.830 54.000 0.021 0.000 0.841 133 D CB 0.018 40.832 40.800 0.022 0.000 0.949 133 D HN 0.778 nan 8.370 nan 0.000 0.446 134 D N -0.159 120.211 120.400 -0.049 0.000 2.358 134 D HA -0.059 4.581 4.640 0.000 0.000 0.241 134 D C 1.226 177.486 176.300 -0.067 0.000 1.094 134 D CA 0.045 54.017 54.000 -0.046 0.000 0.907 134 D CB 0.113 40.891 40.800 -0.036 0.000 0.893 134 D HN 0.099 nan 8.370 nan 0.000 0.528 135 V N -0.380 119.454 119.914 -0.134 0.000 3.605 135 V HA 0.254 4.374 4.120 0.000 0.000 0.284 135 V C 0.133 176.102 176.094 -0.207 0.000 1.386 135 V CA -0.204 61.972 62.300 -0.207 0.000 1.053 135 V CB -0.010 31.559 31.823 -0.424 0.000 0.857 135 V HN 0.189 nan 8.190 nan 0.000 0.436 136 L N 1.308 122.456 121.223 -0.124 0.000 2.357 136 L HA 0.701 5.041 4.340 0.000 0.000 0.273 136 L C 0.807 177.706 176.870 0.047 0.000 1.080 136 L CA -0.136 54.695 54.840 -0.014 0.000 0.803 136 L CB 1.231 43.292 42.059 0.002 0.000 1.174 136 L HN 0.194 nan 8.230 nan 0.000 0.443 137 A N 1.922 124.795 122.820 0.089 0.000 2.387 137 A HA 0.146 4.466 4.320 0.000 0.000 0.251 137 A C -0.212 177.421 177.584 0.080 0.000 1.113 137 A CA -0.425 51.648 52.037 0.061 0.000 0.794 137 A CB 0.058 19.076 19.000 0.030 0.000 1.069 137 A HN 0.820 nan 8.150 nan 0.000 0.506 138 D N -0.525 119.914 120.400 0.066 0.000 2.302 138 D HA -0.053 4.587 4.640 0.000 0.000 0.248 138 D C 1.086 177.500 176.300 0.189 0.000 1.094 138 D CA -0.639 53.427 54.000 0.111 0.000 0.897 138 D CB 0.519 41.366 40.800 0.078 0.000 1.200 138 D HN 0.804 nan 8.370 nan 0.000 0.429 139 W N 1.439 122.713 121.300 -0.043 0.000 2.269 139 W HA -0.382 4.278 4.660 0.000 0.000 0.336 139 W C 1.844 178.297 176.519 -0.109 0.000 1.333 139 W CA 1.205 58.507 57.345 -0.071 0.000 1.299 139 W CB 0.059 29.500 29.460 -0.032 0.000 1.126 139 W HN 0.414 nan 8.180 nan 0.000 0.474 140 Q N -0.176 119.621 119.800 -0.004 0.000 2.077 140 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 140 Q C 2.073 177.971 176.000 -0.171 0.000 0.989 140 Q CA 2.129 57.840 55.803 -0.153 0.000 0.853 140 Q CB -1.003 27.715 28.738 -0.032 0.000 0.907 140 Q HN 0.496 nan 8.270 nan 0.000 0.418 141 R N -0.102 120.345 120.500 -0.088 0.000 2.096 141 R HA -0.100 4.240 4.340 0.000 0.000 0.235 141 R C 2.071 178.274 176.300 -0.162 0.000 1.127 141 R CA 1.638 57.684 56.100 -0.090 0.000 0.968 141 R CB -0.015 30.183 30.300 -0.169 0.000 0.861 141 R HN 0.234 nan 8.270 nan 0.000 0.440 142 T N 0.461 114.866 114.554 -0.249 0.000 2.746 142 T HA -0.102 4.248 4.350 0.000 0.000 0.267 142 T C 1.729 175.913 174.700 -0.859 0.000 1.039 142 T CA 1.257 63.122 62.100 -0.391 0.000 1.142 142 T CB -0.166 68.516 68.868 -0.310 0.000 0.866 142 T HN 0.349 nan 8.240 nan 0.000 0.444 143 R N 0.382 120.201 120.500 -1.135 0.000 2.159 143 R HA -0.004 4.336 4.340 0.000 0.000 0.237 143 R C 1.858 177.809 176.300 -0.583 0.000 1.131 143 R CA 1.056 56.345 56.100 -1.352 0.000 0.982 143 R CB -0.219 29.586 30.300 -0.826 0.000 0.868 143 R HN 0.566 nan 8.270 nan 0.000 0.453 144 G N -1.546 107.103 108.800 -0.252 0.000 2.159 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.170 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.170 144 G C 0.773 175.633 174.900 -0.066 0.000 1.007 144 G CA 0.198 45.273 45.100 -0.041 0.000 0.672 144 G HN 0.404 nan 8.290 nan 0.000 0.507 145 A N 1.192 124.004 122.820 -0.012 0.000 1.865 145 A HA -0.097 4.223 4.320 0.000 0.000 0.217 145 A C 2.169 179.754 177.584 0.001 0.000 1.191 145 A CA 2.524 54.555 52.037 -0.011 0.000 0.623 145 A CB -0.991 18.004 19.000 -0.007 0.000 0.826 145 A HN 1.452 nan 8.150 nan 0.000 0.444 146 H N -0.599 118.448 119.070 -0.039 0.000 2.472 146 H HA -0.155 4.401 4.556 0.000 0.000 0.296 146 H C 1.880 177.216 175.328 0.014 0.000 1.120 146 H CA 1.722 57.757 56.048 -0.022 0.000 1.250 146 H CB -0.884 28.853 29.762 -0.041 0.000 1.366 146 H HN 0.525 nan 8.280 nan 0.000 0.524 147 I N 0.539 120.759 120.570 -0.583 0.000 2.584 147 I HA -0.032 4.138 4.170 0.000 0.000 0.255 147 I C 2.571 178.617 176.117 -0.117 0.000 1.145 147 I CA 0.841 61.947 61.300 -0.324 0.000 1.462 147 I CB -0.343 37.435 38.000 -0.369 0.000 1.102 147 I HN 0.314 nan 8.210 nan 0.000 0.433 148 A N 0.756 123.510 122.820 -0.110 0.000 1.845 148 A HA -0.231 4.089 4.320 0.000 0.000 0.215 148 A C 2.067 179.630 177.584 -0.036 0.000 1.195 148 A CA 1.710 53.705 52.037 -0.071 0.000 0.616 148 A CB -0.737 18.235 19.000 -0.048 0.000 0.832 148 A HN 0.507 nan 8.150 nan 0.000 0.443 149 E N -1.701 118.498 120.200 -0.001 0.000 2.267 149 E HA -0.211 4.139 4.350 0.000 0.000 0.197 149 E C 1.656 178.308 176.600 0.086 0.000 0.998 149 E CA 1.190 57.608 56.400 0.029 0.000 0.830 149 E CB -0.224 29.499 29.700 0.039 0.000 0.751 149 E HN 0.767 nan 8.360 nan 0.000 0.491 150 Y N 1.392 121.642 120.300 -0.083 0.000 2.420 150 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 150 Y C 1.738 177.581 175.900 -0.095 0.000 1.119 150 Y CA 0.792 58.845 58.100 -0.080 0.000 1.229 150 Y CB 0.180 38.583 38.460 -0.094 0.000 1.026 150 Y HN -0.070 nan 8.280 nan 0.000 0.554 151 D N -0.348 119.971 120.400 -0.136 0.000 2.347 151 D HA -0.109 4.531 4.640 0.000 0.000 0.213 151 D C 1.417 177.627 176.300 -0.150 0.000 0.985 151 D CA 0.432 54.292 54.000 -0.233 0.000 0.879 151 D CB 0.318 40.983 40.800 -0.224 0.000 0.919 151 D HN 0.348 nan 8.370 nan 0.000 0.526 152 E N 0.561 120.711 120.200 -0.083 0.000 2.106 152 E HA -0.068 4.282 4.350 0.000 0.000 0.192 152 E C 0.889 177.455 176.600 -0.057 0.000 0.984 152 E CA 0.758 57.125 56.400 -0.055 0.000 0.806 152 E CB -0.014 29.672 29.700 -0.022 0.000 0.750 152 E HN 0.308 nan 8.360 nan 0.000 0.458 153 Q N 0.570 120.337 119.800 -0.056 0.000 2.600 153 Q HA 0.038 4.378 4.340 0.000 0.000 0.276 153 Q C 0.258 176.190 176.000 -0.113 0.000 1.006 153 Q CA -0.531 55.241 55.803 -0.051 0.000 0.942 153 Q CB 0.022 28.764 28.738 0.006 0.000 1.383 153 Q HN 0.172 nan 8.270 nan 0.000 0.414 154 L N 0.951 122.108 121.223 -0.111 0.000 2.249 154 L HA -0.190 4.150 4.340 0.000 0.000 0.165 154 L C 1.383 178.195 176.870 -0.098 0.000 0.852 154 L CA 2.307 57.073 54.840 -0.124 0.000 1.702 154 L CB -0.121 41.880 42.059 -0.098 0.000 1.799 154 L HN 0.663 nan 8.230 nan 0.000 0.494 155 E N -2.259 117.895 120.200 -0.076 0.000 4.146 155 E HA -0.174 4.176 4.350 0.000 0.000 0.388 155 E C -0.587 175.978 176.600 -0.058 0.000 0.536 155 E CA 0.967 57.333 56.400 -0.057 0.000 1.655 155 E CB -0.897 28.773 29.700 -0.049 0.000 1.924 155 E HN 0.694 nan 8.360 nan 0.000 0.422 156 E N 0.606 120.759 120.200 -0.077 0.000 2.454 156 E HA 0.257 4.607 4.350 0.000 0.000 0.315 156 E C -2.782 173.761 176.600 -0.095 0.000 0.907 156 E CA -1.627 54.731 56.400 -0.070 0.000 0.797 156 E CB 1.760 31.425 29.700 -0.059 0.000 1.396 156 E HN -0.033 nan 8.360 nan 0.000 0.389 157 P HA -0.150 nan 4.420 nan 0.000 0.259 157 P C 0.577 177.813 177.300 -0.105 0.000 1.155 157 P CA 0.047 63.095 63.100 -0.087 0.000 0.759 157 P CB 0.461 32.140 31.700 -0.036 0.000 0.753 158 L N 4.949 126.051 121.223 -0.201 0.000 2.042 158 L HA -0.107 4.233 4.340 0.000 0.000 0.210 158 L C 0.380 177.208 176.870 -0.070 0.000 1.076 158 L CA 1.786 56.472 54.840 -0.256 0.000 0.749 158 L CB -0.835 40.945 42.059 -0.466 0.000 0.893 158 L HN 0.250 nan 8.230 nan 0.000 0.432 159 Y N -0.946 119.348 120.300 -0.011 0.000 2.334 159 Y HA 0.314 4.864 4.550 0.000 0.000 0.328 159 Y C 1.555 177.462 175.900 0.011 0.000 1.130 159 Y CA -0.464 57.648 58.100 0.020 0.000 1.163 159 Y CB 1.262 39.763 38.460 0.069 0.000 1.207 159 Y HN -0.046 nan 8.280 nan 0.000 0.471 160 S N 2.313 118.124 115.700 0.185 0.000 2.311 160 S HA 0.061 4.531 4.470 0.000 0.000 0.209 160 S C 1.118 175.768 174.600 0.084 0.000 1.029 160 S CA 0.607 58.864 58.200 0.095 0.000 0.968 160 S CB -0.758 62.478 63.200 0.061 0.000 0.946 160 S HN 0.941 nan 8.310 nan 0.000 0.450 161 G N 2.878 111.714 108.800 0.059 0.000 2.272 161 G HA2 0.096 4.056 3.960 0.000 0.000 0.274 161 G HA3 0.096 4.056 3.960 0.000 0.000 0.274 161 G C -0.378 174.573 174.900 0.086 0.000 1.136 161 G CA -0.153 44.974 45.100 0.045 0.000 1.098 161 G HN 0.534 nan 8.290 nan 0.000 0.425 162 D N 2.692 123.140 120.400 0.080 0.000 2.376 162 D HA -0.099 4.541 4.640 0.000 0.000 0.278 162 D C 0.665 177.039 176.300 0.122 0.000 1.384 162 D CA -0.072 53.984 54.000 0.092 0.000 1.033 162 D CB 0.132 40.955 40.800 0.037 0.000 1.102 162 D HN 0.287 nan 8.370 nan 0.000 0.530 163 F N 3.802 123.766 119.950 0.024 0.000 2.582 163 F HA 0.092 4.619 4.527 0.000 0.000 0.290 163 F C -0.368 175.443 175.800 0.018 0.000 1.115 163 F CA 0.253 58.244 58.000 -0.015 0.000 1.445 163 F CB 0.375 39.331 39.000 -0.074 0.000 1.126 163 F HN 0.341 nan 8.300 nan 0.000 0.574 164 D N -1.545 118.784 120.400 -0.118 0.000 3.072 164 D HA 0.284 4.924 4.640 0.000 0.000 0.282 164 D C -0.032 176.236 176.300 -0.054 0.000 1.110 164 D CA -0.086 53.781 54.000 -0.223 0.000 0.723 164 D CB 0.224 40.730 40.800 -0.490 0.000 1.350 164 D HN 0.076 nan 8.370 nan 0.000 0.451 165 A N 0.477 123.244 122.820 -0.088 0.000 1.843 165 A HA 0.509 4.829 4.320 0.000 0.000 0.213 165 A C 1.990 179.511 177.584 -0.106 0.000 1.239 165 A CA 1.716 53.708 52.037 -0.074 0.000 0.606 165 A CB -1.131 17.825 19.000 -0.074 0.000 0.903 165 A HN 1.162 nan 8.150 nan 0.000 0.455 166 A N -0.329 122.426 122.820 -0.108 0.000 2.252 166 A HA 0.329 4.649 4.320 0.000 0.000 0.207 166 A C -0.062 177.459 177.584 -0.104 0.000 1.194 166 A CA 0.566 52.538 52.037 -0.109 0.000 0.809 166 A CB -0.746 18.203 19.000 -0.086 0.000 0.814 166 A HN 0.588 nan 8.150 nan 0.000 0.482 167 D N -2.214 118.129 120.400 -0.095 0.000 10.226 167 D HA -0.179 4.461 4.640 0.000 0.000 0.359 167 D C -0.581 175.716 176.300 -0.005 0.000 2.990 167 D CA 1.234 55.234 54.000 -0.001 0.000 2.347 167 D CB -0.486 40.303 40.800 -0.018 0.000 1.140 167 D HN 0.288 nan 8.370 nan 0.000 1.059 168 L N 0.434 121.725 121.223 0.113 0.000 2.568 168 L HA 0.245 4.585 4.340 0.000 0.000 0.262 168 L C -1.924 175.063 176.870 0.196 0.000 0.980 168 L CA -1.402 53.494 54.840 0.094 0.000 0.882 168 L CB 2.485 44.543 42.059 -0.003 0.000 1.198 168 L HN 0.132 nan 8.230 nan 0.000 0.425 169 P HA -0.035 nan 4.420 nan 0.000 0.225 169 P C 0.872 178.315 177.300 0.239 0.000 1.156 169 P CA 0.643 63.839 63.100 0.160 0.000 0.787 169 P CB 0.475 32.194 31.700 0.033 0.000 0.802 170 E N -1.856 118.448 120.200 0.173 0.000 2.265 170 E HA -0.203 4.148 4.350 0.000 0.000 0.196 170 E C 1.822 178.570 176.600 0.246 0.000 0.996 170 E CA 0.900 57.398 56.400 0.163 0.000 0.832 170 E CB -0.822 28.929 29.700 0.086 0.000 0.756 170 E HN 0.508 nan 8.360 nan 0.000 0.491 171 H N -1.396 117.775 119.070 0.168 0.000 2.363 171 H HA -0.117 4.439 4.556 0.000 0.000 0.301 171 H C 1.881 177.410 175.328 0.334 0.000 1.074 171 H CA 0.903 57.065 56.048 0.189 0.000 1.354 171 H CB -0.019 29.826 29.762 0.138 0.000 1.397 171 H HN 0.268 nan 8.280 nan 0.000 0.516 172 F N 2.173 122.342 119.950 0.364 0.000 2.091 172 F HA -0.293 4.234 4.527 0.000 0.000 0.299 172 F C 1.956 177.879 175.800 0.206 0.000 1.103 172 F CA 2.081 60.296 58.000 0.359 0.000 1.228 172 F CB -0.500 38.601 39.000 0.167 0.000 0.984 172 F HN 0.211 nan 8.300 nan 0.000 0.477 173 D N 0.405 120.826 120.400 0.036 0.000 2.104 173 D HA -0.209 4.431 4.640 0.000 0.000 0.194 173 D C 2.059 178.339 176.300 -0.033 0.000 0.994 173 D CA 1.920 55.868 54.000 -0.087 0.000 0.830 173 D CB -0.472 40.386 40.800 0.096 0.000 0.959 173 D HN 0.566 nan 8.370 nan 0.000 0.452 174 E N 0.279 120.545 120.200 0.111 0.000 2.118 174 E HA -0.172 4.178 4.350 0.000 0.000 0.195 174 E C 2.126 178.803 176.600 0.128 0.000 0.992 174 E CA 0.394 56.880 56.400 0.145 0.000 0.804 174 E CB -0.029 29.813 29.700 0.236 0.000 0.741 174 E HN 0.122 nan 8.360 nan 0.000 0.458 175 L N 1.372 122.672 121.223 0.130 0.000 2.044 175 L HA -0.098 4.242 4.340 0.000 0.000 0.205 175 L C 2.429 179.256 176.870 -0.072 0.000 1.075 175 L CA 1.740 56.626 54.840 0.076 0.000 0.747 175 L CB -0.400 41.730 42.059 0.120 0.000 0.903 175 L HN -0.097 nan 8.230 nan 0.000 0.435 176 R N -0.509 119.846 120.500 -0.241 0.000 2.120 176 R HA -0.223 4.117 4.340 0.000 0.000 0.234 176 R C 2.124 178.379 176.300 -0.074 0.000 1.123 176 R CA 1.617 57.590 56.100 -0.211 0.000 0.975 176 R CB -0.379 29.677 30.300 -0.406 0.000 0.866 176 R HN 0.433 nan 8.270 nan 0.000 0.446 177 E N 0.149 120.318 120.200 -0.051 0.000 2.085 177 E HA -0.141 4.209 4.350 0.000 0.000 0.194 177 E C 1.541 178.157 176.600 0.026 0.000 0.994 177 E CA 2.359 58.765 56.400 0.010 0.000 0.801 177 E CB -0.251 29.468 29.700 0.032 0.000 0.743 177 E HN 0.411 nan 8.360 nan 0.000 0.453 178 T N 0.534 115.110 114.554 0.037 0.000 2.857 178 T HA -0.035 4.315 4.350 0.000 0.000 0.266 178 T C 1.787 176.513 174.700 0.044 0.000 1.048 178 T CA 1.153 63.291 62.100 0.064 0.000 1.139 178 T CB -0.128 68.808 68.868 0.112 0.000 0.874 178 T HN 0.119 nan 8.240 nan 0.000 0.455 179 L N 0.161 121.379 121.223 -0.008 0.000 2.095 179 L HA 0.060 4.400 4.340 0.000 0.000 0.204 179 L C 2.003 178.861 176.870 -0.021 0.000 1.080 179 L CA 0.606 55.417 54.840 -0.049 0.000 0.759 179 L CB -0.539 41.448 42.059 -0.119 0.000 0.914 179 L HN 0.192 nan 8.230 nan 0.000 0.439 180 L N -0.185 121.036 121.223 -0.003 0.000 2.633 180 L HA -0.052 4.288 4.340 0.000 0.000 0.235 180 L C 1.001 177.880 176.870 0.015 0.000 1.163 180 L CA 1.058 55.904 54.840 0.010 0.000 0.859 180 L CB -0.946 41.129 42.059 0.027 0.000 0.973 180 L HN 0.224 nan 8.230 nan 0.000 0.451 181 D N -1.021 119.392 120.400 0.022 0.000 2.264 181 D HA 0.086 4.726 4.640 0.000 0.000 0.249 181 D C 1.182 177.500 176.300 0.029 0.000 1.070 181 D CA 0.512 54.529 54.000 0.029 0.000 0.912 181 D CB 1.964 42.788 40.800 0.040 0.000 1.193 181 D HN 0.096 nan 8.370 nan 0.000 0.427 182 G N 3.239 112.055 108.800 0.026 0.000 2.414 182 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 182 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 182 G C 1.092 176.012 174.900 0.033 0.000 1.188 182 G CA 0.570 45.684 45.100 0.025 0.000 0.783 182 G HN 0.616 nan 8.290 nan 0.000 0.537 183 D N 0.507 120.929 120.400 0.036 0.000 2.495 183 D HA -0.206 4.435 4.640 0.000 0.000 0.201 183 D C 1.595 177.928 176.300 0.056 0.000 1.041 183 D CA 1.087 55.111 54.000 0.040 0.000 0.890 183 D CB -0.612 40.213 40.800 0.041 0.000 1.089 183 D HN 0.308 nan 8.370 nan 0.000 0.471 184 I N 1.758 122.376 120.570 0.081 0.000 2.907 184 I HA -0.303 3.867 4.170 0.000 0.000 0.201 184 I C -0.410 175.788 176.117 0.134 0.000 0.920 184 I CA 0.636 62.018 61.300 0.138 0.000 2.606 184 I CB 0.341 38.441 38.000 0.167 0.000 0.713 184 I HN 0.109 nan 8.210 nan 0.000 0.360 185 E N 8.154 128.438 120.200 0.140 0.000 2.070 185 E HA 0.327 4.677 4.350 0.000 0.000 0.282 185 E C -0.295 176.423 176.600 0.196 0.000 1.104 185 E CA -0.415 56.045 56.400 0.099 0.000 0.876 185 E CB 0.833 30.540 29.700 0.012 0.000 1.055 185 E HN 0.460 nan 8.360 nan 0.000 0.401 186 L N 0.000 121.308 121.223 0.142 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.922 54.840 0.136 0.000 0.813 186 L CB 0.000 42.094 42.059 0.058 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502