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 1k9m_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 0.000 177.357 177.584 -0.378 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.462 0.000 0.836 1 A CB 0.000 18.561 19.000 -0.732 0.000 0.831 2 T N 0.263 114.499 114.554 -0.529 0.000 2.812 2 T HA 0.415 4.765 4.350 0.000 0.000 0.264 2 T C 1.006 175.670 174.700 -0.061 0.000 1.042 2 T CA 1.702 63.674 62.100 -0.213 0.000 1.140 2 T CB -0.121 68.679 68.868 -0.113 0.000 0.870 2 T HN 1.309 nan 8.240 nan 0.000 0.445 3 G N -0.012 108.800 108.800 0.020 0.000 2.682 3 G HA2 0.478 4.438 3.960 0.000 0.000 0.303 3 G HA3 0.478 4.438 3.960 0.000 0.000 0.303 3 G C -2.413 172.536 174.900 0.083 0.000 1.341 3 G CA -0.859 44.271 45.100 0.050 0.000 0.784 3 G HN -0.176 nan 8.290 nan 0.000 0.497 4 P HA 0.050 nan 4.420 nan 0.000 0.223 4 P C 1.530 178.867 177.300 0.062 0.000 1.151 4 P CA 0.656 63.787 63.100 0.052 0.000 0.787 4 P CB 0.329 32.048 31.700 0.032 0.000 0.788 5 R N -2.084 118.460 120.500 0.073 0.000 2.300 5 R HA 0.062 4.402 4.340 0.000 0.000 0.199 5 R C 0.371 176.710 176.300 0.065 0.000 0.920 5 R CA -0.314 55.818 56.100 0.054 0.000 1.046 5 R CB -0.251 30.073 30.300 0.039 0.000 0.984 5 R HN 0.108 nan 8.270 nan 0.000 0.493 6 Y N 1.685 121.983 120.300 -0.003 0.000 2.597 6 Y HA -0.030 4.520 4.550 0.000 0.000 0.336 6 Y C -0.251 175.646 175.900 -0.004 0.000 1.216 6 Y CA 0.260 58.359 58.100 -0.003 0.000 1.463 6 Y CB 0.564 39.023 38.460 -0.002 0.000 1.303 6 Y HN -0.233 nan 8.280 nan 0.000 0.576 7 K N 4.972 125.013 120.400 -0.599 0.000 2.334 7 K HA 0.447 4.767 4.320 0.000 0.000 0.265 7 K C -1.991 174.424 176.600 -0.308 0.000 1.039 7 K CA -0.480 55.604 56.287 -0.338 0.000 0.920 7 K CB 0.499 32.831 32.500 -0.280 0.000 1.160 7 K HN 0.435 nan 8.250 nan 0.000 0.451 8 V N 7.364 127.267 119.914 -0.019 0.000 2.432 8 V HA 0.350 4.470 4.120 0.000 0.000 0.275 8 V C -1.844 174.256 176.094 0.009 0.000 1.043 8 V CA -1.738 60.611 62.300 0.081 0.000 0.925 8 V CB 0.899 32.811 31.823 0.148 0.000 0.985 8 V HN 0.816 nan 8.190 nan 0.000 0.466 9 P HA 0.158 nan 4.420 nan 0.000 0.271 9 P C 0.062 177.355 177.300 -0.011 0.000 1.244 9 P CA -0.296 62.798 63.100 -0.010 0.000 0.793 9 P CB 0.388 32.098 31.700 0.017 0.000 0.984 10 M N 0.807 120.377 119.600 -0.050 0.000 2.248 10 M HA 0.055 4.535 4.480 0.000 0.000 0.337 10 M C 1.987 178.305 176.300 0.031 0.000 1.121 10 M CA 0.341 55.606 55.300 -0.058 0.000 1.155 10 M CB 0.236 32.705 32.600 -0.219 0.000 1.514 10 M HN 0.377 nan 8.290 nan 0.000 0.452 11 R N 1.483 122.007 120.500 0.041 0.000 2.112 11 R HA -0.169 4.171 4.340 0.000 0.000 0.242 11 R C 1.661 178.021 176.300 0.100 0.000 1.137 11 R CA 1.974 58.112 56.100 0.063 0.000 0.944 11 R CB -0.045 30.288 30.300 0.054 0.000 0.857 11 R HN 0.588 nan 8.270 nan 0.000 0.435 12 R N -0.224 120.376 120.500 0.166 0.000 2.357 12 R HA -0.107 4.233 4.340 0.000 0.000 0.202 12 R C 1.896 178.315 176.300 0.199 0.000 1.047 12 R CA 0.695 56.906 56.100 0.184 0.000 1.034 12 R CB -0.031 30.391 30.300 0.204 0.000 0.875 12 R HN 0.095 nan 8.270 nan 0.000 0.473 13 R N 0.614 121.237 120.500 0.204 0.000 2.195 13 R HA 0.101 4.441 4.340 0.000 0.000 0.197 13 R C 1.772 178.130 176.300 0.096 0.000 0.990 13 R CA 0.724 56.924 56.100 0.167 0.000 1.048 13 R CB 0.138 30.538 30.300 0.167 0.000 0.997 13 R HN -0.025 nan 8.270 nan 0.000 0.502 14 R N 0.604 121.153 120.500 0.081 0.000 2.073 14 R HA -0.047 4.293 4.340 0.000 0.000 0.234 14 R C 1.653 177.985 176.300 0.054 0.000 1.134 14 R CA 1.878 58.015 56.100 0.062 0.000 0.952 14 R CB -0.250 30.084 30.300 0.056 0.000 0.850 14 R HN 0.345 nan 8.270 nan 0.000 0.433 15 E N 0.475 120.708 120.200 0.054 0.000 2.472 15 E HA -0.022 4.328 4.350 0.000 0.000 0.200 15 E C 0.437 177.058 176.600 0.035 0.000 1.046 15 E CA 0.436 56.860 56.400 0.041 0.000 0.871 15 E CB 0.064 29.787 29.700 0.039 0.000 0.806 15 E HN 0.388 nan 8.360 nan 0.000 0.533 16 A N 1.247 124.093 122.820 0.043 0.000 2.745 16 A HA -0.308 4.012 4.320 0.000 0.000 0.296 16 A C 1.158 178.752 177.584 0.016 0.000 1.500 16 A CA 1.347 53.404 52.037 0.033 0.000 0.766 16 A CB -1.728 17.288 19.000 0.027 0.000 1.030 16 A HN 0.395 nan 8.150 nan 0.000 0.489 17 R N -1.336 119.170 120.500 0.011 0.000 2.225 17 R HA 0.124 4.465 4.340 0.000 0.000 0.194 17 R C 0.014 176.279 176.300 -0.059 0.000 0.949 17 R CA 1.046 57.137 56.100 -0.016 0.000 1.088 17 R CB 0.383 30.678 30.300 -0.009 0.000 1.106 17 R HN 0.470 nan 8.270 nan 0.000 0.566 18 T N 1.262 115.762 114.554 -0.089 0.000 2.792 18 T HA 0.108 4.458 4.350 0.000 0.000 0.280 18 T C -1.110 173.456 174.700 -0.224 0.000 0.990 18 T CA -0.644 61.307 62.100 -0.248 0.000 0.960 18 T CB 2.168 70.722 68.868 -0.524 0.000 0.939 18 T HN -0.029 nan 8.240 nan 0.000 0.439 19 D N 2.350 122.640 120.400 -0.183 0.000 2.411 19 D HA 0.114 4.755 4.640 0.000 0.000 0.225 19 D C 0.147 176.392 176.300 -0.091 0.000 1.156 19 D CA -0.367 53.602 54.000 -0.051 0.000 0.874 19 D CB 0.470 41.263 40.800 -0.011 0.000 1.034 19 D HN 0.529 nan 8.370 nan 0.000 0.502 20 Y N 2.069 122.382 120.300 0.022 0.000 2.421 20 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 20 Y C 2.361 178.221 175.900 -0.067 0.000 1.136 20 Y CA 0.802 58.883 58.100 -0.033 0.000 1.255 20 Y CB 0.085 38.500 38.460 -0.075 0.000 0.991 20 Y HN 0.610 nan 8.280 nan 0.000 0.552 21 H N -0.522 118.624 119.070 0.127 0.000 2.363 21 H HA -0.153 4.403 4.556 0.000 0.000 0.301 21 H C 2.079 177.432 175.328 0.042 0.000 1.074 21 H CA 1.636 57.729 56.048 0.075 0.000 1.354 21 H CB -0.011 29.783 29.762 0.053 0.000 1.397 21 H HN 0.435 nan 8.280 nan 0.000 0.516 22 Q N 1.110 120.993 119.800 0.138 0.000 2.079 22 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 22 Q C 2.442 178.457 176.000 0.026 0.000 0.974 22 Q CA 1.104 56.946 55.803 0.065 0.000 0.840 22 Q CB 0.154 28.910 28.738 0.030 0.000 0.898 22 Q HN 0.220 nan 8.270 nan 0.000 0.430 23 R N 0.056 120.550 120.500 -0.009 0.000 2.094 23 R HA -0.223 4.117 4.340 0.000 0.000 0.239 23 R C 2.318 178.620 176.300 0.004 0.000 1.137 23 R CA 1.748 57.827 56.100 -0.035 0.000 0.943 23 R CB -0.566 29.671 30.300 -0.105 0.000 0.850 23 R HN 0.348 nan 8.270 nan 0.000 0.433 24 L N 0.979 122.217 121.223 0.025 0.000 1.970 24 L HA -0.165 4.175 4.340 0.000 0.000 0.212 24 L C 2.210 179.095 176.870 0.025 0.000 1.071 24 L CA 1.960 56.814 54.840 0.024 0.000 0.751 24 L CB -0.670 41.396 42.059 0.011 0.000 0.889 24 L HN 0.111 nan 8.230 nan 0.000 0.432 25 R N -1.142 119.380 120.500 0.036 0.000 2.133 25 R HA -0.207 4.133 4.340 0.000 0.000 0.247 25 R C 2.114 178.427 176.300 0.023 0.000 1.151 25 R CA 1.617 57.737 56.100 0.034 0.000 0.971 25 R CB -0.663 29.663 30.300 0.044 0.000 0.866 25 R HN 0.282 nan 8.270 nan 0.000 0.447 26 L N 0.314 121.548 121.223 0.017 0.000 2.017 26 L HA -0.112 4.228 4.340 0.000 0.000 0.208 26 L C 1.892 178.767 176.870 0.008 0.000 1.073 26 L CA 1.655 56.501 54.840 0.010 0.000 0.745 26 L CB -0.676 41.383 42.059 0.000 0.000 0.894 26 L HN 0.230 nan 8.230 nan 0.000 0.432 27 L N -0.926 120.302 121.223 0.008 0.000 2.456 27 L HA -0.168 4.172 4.340 0.000 0.000 0.224 27 L C 2.355 179.230 176.870 0.009 0.000 1.148 27 L CA 0.436 55.281 54.840 0.007 0.000 0.825 27 L CB -0.561 41.504 42.059 0.010 0.000 0.937 27 L HN 0.247 nan 8.230 nan 0.000 0.450 28 K N 0.256 120.662 120.400 0.011 0.000 2.097 28 K HA -0.131 4.189 4.320 0.000 0.000 0.206 28 K C 2.356 178.961 176.600 0.008 0.000 1.049 28 K CA 1.658 57.951 56.287 0.010 0.000 0.933 28 K CB -0.328 32.180 32.500 0.013 0.000 0.717 28 K HN 0.426 nan 8.250 nan 0.000 0.442 29 S N -0.086 115.619 115.700 0.008 0.000 2.419 29 S HA -0.089 4.381 4.470 0.000 0.000 0.233 29 S C 1.640 176.243 174.600 0.005 0.000 1.016 29 S CA 1.368 59.572 58.200 0.006 0.000 0.974 29 S CB -0.485 62.719 63.200 0.007 0.000 0.786 29 S HN 0.464 nan 8.310 nan 0.000 0.492 30 G N 0.813 109.616 108.800 0.005 0.000 2.168 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 30 G C 0.016 174.918 174.900 0.003 0.000 0.977 30 G CA 0.682 45.784 45.100 0.003 0.000 0.659 30 G HN 0.661 nan 8.290 nan 0.000 0.533 31 K N 0.188 120.590 120.400 0.003 0.000 2.168 31 K HA 0.559 4.879 4.320 0.000 0.000 0.239 31 K C -2.482 174.119 176.600 0.001 0.000 0.999 31 K CA -2.090 54.199 56.287 0.002 0.000 0.900 31 K CB 1.088 33.591 32.500 0.004 0.000 1.111 31 K HN -0.035 nan 8.250 nan 0.000 0.452 32 P HA 0.161 nan 4.420 nan 0.000 0.274 32 P C -0.989 176.309 177.300 -0.003 0.000 1.231 32 P CA -0.204 62.894 63.100 -0.003 0.000 0.790 32 P CB 0.641 32.338 31.700 -0.005 0.000 0.951 33 R N 1.347 121.843 120.500 -0.006 0.000 2.474 33 R HA 0.453 4.793 4.340 0.000 0.000 0.295 33 R C -0.647 175.647 176.300 -0.011 0.000 0.980 33 R CA -0.979 55.117 56.100 -0.007 0.000 0.934 33 R CB 0.781 31.074 30.300 -0.012 0.000 1.101 33 R HN 0.339 nan 8.270 nan 0.000 0.469 34 L N 4.409 125.626 121.223 -0.009 0.000 2.314 34 L HA 0.229 4.570 4.340 0.000 0.000 0.275 34 L C -0.892 175.965 176.870 -0.021 0.000 1.068 34 L CA -0.339 54.491 54.840 -0.017 0.000 0.894 34 L CB 1.154 43.206 42.059 -0.012 0.000 1.275 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 V N 5.119 125.017 119.914 -0.028 0.000 2.421 35 V HA 0.404 4.524 4.120 0.000 0.000 0.271 35 V C 0.871 176.939 176.094 -0.044 0.000 1.031 35 V CA 0.118 62.397 62.300 -0.035 0.000 1.032 35 V CB 0.314 32.117 31.823 -0.034 0.000 1.009 35 V HN 0.873 nan 8.190 nan 0.000 0.477 36 A N 7.631 130.422 122.820 -0.049 0.000 2.273 36 A HA 0.789 5.109 4.320 0.000 0.000 0.320 36 A C -0.041 177.502 177.584 -0.070 0.000 1.358 36 A CA -0.701 51.298 52.037 -0.062 0.000 0.910 36 A CB 0.319 19.280 19.000 -0.065 0.000 1.159 36 A HN 0.649 nan 8.150 nan 0.000 0.526 37 R N 1.638 122.097 120.500 -0.070 0.000 2.803 37 R HA 0.647 4.987 4.340 0.000 0.000 0.276 37 R C -0.703 175.554 176.300 -0.071 0.000 0.978 37 R CA -0.484 55.577 56.100 -0.066 0.000 0.939 37 R CB 1.984 32.252 30.300 -0.053 0.000 1.179 37 R HN 0.791 nan 8.270 nan 0.000 0.472 38 K N -0.127 120.239 120.400 -0.057 0.000 2.395 38 K HA 0.614 4.934 4.320 0.000 0.000 0.245 38 K C -0.569 176.015 176.600 -0.026 0.000 1.017 38 K CA -0.721 55.536 56.287 -0.049 0.000 0.852 38 K CB 2.348 34.820 32.500 -0.046 0.000 1.311 38 K HN 0.447 nan 8.250 nan 0.000 0.452 39 S N -0.457 115.236 115.700 -0.012 0.000 2.618 39 S HA 0.231 4.701 4.470 0.000 0.000 0.277 39 S C 0.175 174.772 174.600 -0.006 0.000 1.138 39 S CA -0.693 57.513 58.200 0.011 0.000 0.844 39 S CB 1.166 64.404 63.200 0.063 0.000 1.127 39 S HN 0.650 nan 8.310 nan 0.000 0.474 40 N N 1.735 120.431 118.700 -0.007 0.000 2.094 40 N HA -0.071 4.669 4.740 0.000 0.000 0.191 40 N C 1.107 176.584 175.510 -0.055 0.000 1.023 40 N CA 1.529 54.566 53.050 -0.022 0.000 0.857 40 N CB -0.134 38.343 38.487 -0.016 0.000 1.013 40 N HN 0.552 nan 8.380 nan 0.000 0.426 41 K N -1.273 119.068 120.400 -0.097 0.000 2.335 41 K HA 0.107 4.427 4.320 0.000 0.000 0.195 41 K C 0.320 176.691 176.600 -0.381 0.000 1.058 41 K CA 0.347 56.481 56.287 -0.254 0.000 0.988 41 K CB 0.489 32.779 32.500 -0.351 0.000 0.880 41 K HN 0.244 nan 8.250 nan 0.000 0.513 42 H N -0.898 118.172 119.070 0.001 0.000 2.896 42 H HA 0.453 5.009 4.556 0.000 0.000 0.318 42 H C -0.986 174.259 175.328 -0.138 0.000 1.409 42 H CA -0.812 55.200 56.048 -0.061 0.000 1.328 42 H CB 1.889 31.613 29.762 -0.063 0.000 1.940 42 H HN -0.314 nan 8.280 nan 0.000 0.665 43 V N 1.246 121.113 119.914 -0.078 0.000 2.612 43 V HA 0.259 4.379 4.120 0.000 0.000 0.301 43 V C -0.390 175.546 176.094 -0.263 0.000 1.059 43 V CA -0.612 61.606 62.300 -0.137 0.000 0.886 43 V CB 2.562 34.338 31.823 -0.077 0.000 1.007 43 V HN 0.631 nan 8.190 nan 0.000 0.426 44 R N 4.038 124.398 120.500 -0.232 0.000 2.732 44 R HA 0.909 5.249 4.340 0.000 0.000 0.278 44 R C -0.760 175.474 176.300 -0.111 0.000 0.976 44 R CA -0.130 55.848 56.100 -0.203 0.000 0.963 44 R CB 1.980 32.185 30.300 -0.159 0.000 1.150 44 R HN 0.827 nan 8.270 nan 0.000 0.478 45 A N 3.600 126.370 122.820 -0.083 0.000 2.442 45 A HA 0.385 4.705 4.320 0.000 0.000 0.284 45 A C -1.445 176.111 177.584 -0.047 0.000 1.058 45 A CA -0.706 51.291 52.037 -0.067 0.000 0.738 45 A CB 1.590 20.542 19.000 -0.080 0.000 1.242 45 A HN 0.747 nan 8.150 nan 0.000 0.421 46 Q N 1.081 120.859 119.800 -0.038 0.000 2.399 46 Q HA 0.663 5.003 4.340 0.000 0.000 0.276 46 Q C -1.234 174.750 176.000 -0.027 0.000 1.098 46 Q CA -0.726 55.060 55.803 -0.027 0.000 0.827 46 Q CB 2.852 31.578 28.738 -0.019 0.000 1.386 46 Q HN 0.669 nan 8.270 nan 0.000 0.443 47 L N 2.414 123.624 121.223 -0.022 0.000 2.337 47 L HA 0.457 4.797 4.340 0.000 0.000 0.269 47 L C -1.102 175.759 176.870 -0.014 0.000 1.018 47 L CA -0.679 54.150 54.840 -0.019 0.000 0.876 47 L CB 1.297 43.344 42.059 -0.020 0.000 1.236 47 L HN 0.374 nan 8.230 nan 0.000 0.436 48 V N 1.808 121.714 119.914 -0.014 0.000 2.539 48 V HA 0.487 4.607 4.120 0.000 0.000 0.292 48 V C 0.372 176.461 176.094 -0.008 0.000 1.045 48 V CA -0.314 61.979 62.300 -0.011 0.000 0.945 48 V CB 1.872 33.687 31.823 -0.014 0.000 0.993 48 V HN 0.634 nan 8.190 nan 0.000 0.464 49 T N 3.168 117.718 114.554 -0.006 0.000 2.940 49 T HA 0.646 4.997 4.350 0.000 0.000 0.288 49 T C -0.937 173.762 174.700 -0.001 0.000 1.045 49 T CA -0.497 61.600 62.100 -0.003 0.000 1.018 49 T CB 1.375 70.241 68.868 -0.002 0.000 1.151 49 T HN 0.357 nan 8.240 nan 0.000 0.529 50 L N 2.115 123.339 121.223 0.001 0.000 2.350 50 L HA 0.732 5.072 4.340 0.000 0.000 0.275 50 L C 0.606 177.479 176.870 0.004 0.000 1.099 50 L CA 0.503 55.345 54.840 0.004 0.000 0.808 50 L CB 0.906 42.968 42.059 0.005 0.000 1.149 50 L HN 0.818 nan 8.230 nan 0.000 0.442 51 G N 3.153 111.957 108.800 0.006 0.000 2.680 51 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 51 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 51 G C -2.305 172.599 174.900 0.007 0.000 1.355 51 G CA -0.731 44.373 45.100 0.006 0.000 0.903 51 G HN 0.476 nan 8.290 nan 0.000 0.474 52 P HA -0.012 nan 4.420 nan 0.000 0.218 52 P C 0.804 178.108 177.300 0.007 0.000 1.149 52 P CA 0.969 64.073 63.100 0.006 0.000 0.817 52 P CB 0.348 32.050 31.700 0.004 0.000 0.785 53 N N -1.370 117.335 118.700 0.008 0.000 2.197 53 N HA 0.313 5.053 4.740 0.000 0.000 0.228 53 N C 0.669 176.187 175.510 0.012 0.000 1.212 53 N CA 0.555 53.611 53.050 0.009 0.000 0.883 53 N CB 1.686 40.177 38.487 0.007 0.000 1.107 53 N HN 0.138 nan 8.380 nan 0.000 0.519 54 G N 0.204 109.012 108.800 0.013 0.000 2.369 54 G HA2 -0.089 3.871 3.960 0.000 0.000 0.307 54 G HA3 -0.089 3.871 3.960 0.000 0.000 0.307 54 G C -1.909 172.997 174.900 0.010 0.000 1.327 54 G CA -0.892 44.217 45.100 0.015 0.000 0.963 54 G HN -0.066 nan 8.290 nan 0.000 0.590 55 D N 0.494 120.899 120.400 0.008 0.000 2.400 55 D HA 0.397 5.037 4.640 0.000 0.000 0.238 55 D C -0.433 175.867 176.300 0.001 0.000 1.157 55 D CA 0.535 54.537 54.000 0.003 0.000 0.889 55 D CB 0.842 41.640 40.800 -0.003 0.000 1.199 55 D HN 0.291 nan 8.370 nan 0.000 0.436 56 D N 0.620 121.020 120.400 -0.000 0.000 2.481 56 D HA 0.172 4.812 4.640 0.000 0.000 0.246 56 D C -0.541 175.757 176.300 -0.003 0.000 1.109 56 D CA -0.345 53.654 54.000 -0.001 0.000 0.845 56 D CB 1.393 42.193 40.800 -0.000 0.000 1.160 56 D HN 0.022 nan 8.370 nan 0.000 0.534 57 T N 2.953 117.505 114.554 -0.003 0.000 2.723 57 T HA 0.134 4.484 4.350 0.000 0.000 0.297 57 T C 1.505 176.203 174.700 -0.004 0.000 0.925 57 T CA -0.363 61.734 62.100 -0.005 0.000 1.030 57 T CB 0.802 69.668 68.868 -0.004 0.000 0.905 57 T HN 0.104 nan 8.240 nan 0.000 0.502 58 L N 2.467 123.687 121.223 -0.006 0.000 2.446 58 L HA 0.475 4.815 4.340 0.000 0.000 0.219 58 L C 1.163 178.029 176.870 -0.006 0.000 1.116 58 L CA 0.456 55.293 54.840 -0.005 0.000 0.844 58 L CB -0.342 41.713 42.059 -0.006 0.000 0.970 58 L HN 0.768 nan 8.230 nan 0.000 0.457 59 A N -1.337 121.478 122.820 -0.009 0.000 2.555 59 A HA 0.703 5.023 4.320 0.000 0.000 0.297 59 A C -0.534 177.042 177.584 -0.014 0.000 1.060 59 A CA -0.036 51.994 52.037 -0.011 0.000 0.710 59 A CB 1.102 20.092 19.000 -0.016 0.000 1.282 59 A HN -0.000 nan 8.150 nan 0.000 0.399 60 S N 0.393 116.086 115.700 -0.010 0.000 2.607 60 S HA 0.985 5.455 4.470 0.000 0.000 0.273 60 S C -0.627 173.968 174.600 -0.008 0.000 1.148 60 S CA -0.153 58.041 58.200 -0.010 0.000 0.833 60 S CB 1.764 64.966 63.200 0.003 0.000 1.130 60 S HN 2.539 nan 8.310 nan 0.000 0.470 61 A N 1.401 124.215 122.820 -0.010 0.000 2.488 61 A HA 0.714 5.034 4.320 0.000 0.000 0.295 61 A C -1.458 176.135 177.584 0.015 0.000 1.045 61 A CA -0.524 51.509 52.037 -0.007 0.000 0.703 61 A CB 1.260 20.224 19.000 -0.060 0.000 1.271 61 A HN 0.968 nan 8.150 nan 0.000 0.400 62 H N 1.883 120.914 119.070 -0.065 0.000 2.495 62 H HA 0.412 4.968 4.556 0.000 0.000 0.348 62 H C 1.256 176.532 175.328 -0.087 0.000 1.113 62 H CA 0.312 56.310 56.048 -0.083 0.000 1.195 62 H CB 2.319 32.017 29.762 -0.107 0.000 1.521 62 H HN 0.785 nan 8.280 nan 0.000 0.509 63 S N 2.268 117.913 115.700 -0.092 0.000 2.465 63 S HA -0.214 4.256 4.470 0.000 0.000 0.241 63 S C 1.909 176.620 174.600 0.184 0.000 1.000 63 S CA 1.352 59.570 58.200 0.029 0.000 0.964 63 S CB -0.285 62.956 63.200 0.068 0.000 0.763 63 S HN 0.627 nan 8.310 nan 0.000 0.512 64 S N 3.338 119.212 115.700 0.289 0.000 2.335 64 S HA -0.158 4.313 4.470 0.000 0.000 0.217 64 S C 1.493 176.148 174.600 0.093 0.000 1.032 64 S CA 0.909 59.158 58.200 0.082 0.000 0.985 64 S CB -1.058 61.944 63.200 -0.331 0.000 0.896 64 S HN 0.768 nan 8.310 nan 0.000 0.445 65 D N 1.157 121.595 120.400 0.063 0.000 2.403 65 D HA 0.006 4.646 4.640 0.000 0.000 0.260 65 D C 1.335 177.754 176.300 0.198 0.000 1.243 65 D CA -0.003 54.055 54.000 0.097 0.000 0.918 65 D CB -0.009 40.838 40.800 0.079 0.000 0.939 65 D HN 0.352 nan 8.370 nan 0.000 0.507 66 L N 0.841 122.162 121.223 0.162 0.000 2.202 66 L HA 0.179 4.519 4.340 0.000 0.000 0.205 66 L C 2.470 179.525 176.870 0.308 0.000 1.083 66 L CA 1.025 55.946 54.840 0.135 0.000 0.790 66 L CB -0.533 41.444 42.059 -0.137 0.000 0.942 66 L HN 0.107 nan 8.230 nan 0.000 0.452 67 A N -0.809 122.194 122.820 0.306 0.000 1.978 67 A HA -0.274 4.046 4.320 0.000 0.000 0.220 67 A C 2.201 179.906 177.584 0.201 0.000 1.170 67 A CA 1.663 53.880 52.037 0.300 0.000 0.636 67 A CB -0.717 18.411 19.000 0.212 0.000 0.810 67 A HN 0.574 nan 8.150 nan 0.000 0.448 68 E N -1.728 118.555 120.200 0.139 0.000 2.393 68 E HA -0.216 4.134 4.350 0.000 0.000 0.201 68 E C 0.403 176.856 176.600 -0.246 0.000 1.025 68 E CA 1.120 57.485 56.400 -0.059 0.000 0.856 68 E CB -0.137 29.499 29.700 -0.106 0.000 0.771 68 E HN 0.817 nan 8.360 nan 0.000 0.526 69 Y N -1.724 118.632 120.300 0.094 0.000 2.557 69 Y HA 0.340 4.890 4.550 0.000 0.000 0.247 69 Y C 1.107 177.096 175.900 0.148 0.000 1.164 69 Y CA 0.193 58.351 58.100 0.097 0.000 1.218 69 Y CB 1.841 40.345 38.460 0.074 0.000 1.210 69 Y HN 0.116 nan 8.280 nan 0.000 0.529 70 G N -1.088 107.887 108.800 0.291 0.000 2.148 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.157 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.157 70 G C -0.290 174.866 174.900 0.426 0.000 1.012 70 G CA -0.687 44.592 45.100 0.298 0.000 0.677 70 G HN 0.304 nan 8.290 nan 0.000 0.506 71 W N 1.239 122.609 121.300 0.117 0.000 2.311 71 W HA 0.591 5.251 4.660 0.000 0.000 0.310 71 W C 0.436 176.944 176.519 -0.018 0.000 1.274 71 W CA -0.062 57.270 57.345 -0.022 0.000 1.215 71 W CB 0.992 30.431 29.460 -0.035 0.000 1.227 71 W HN 0.259 nan 8.180 nan 0.000 0.523 72 E N 3.759 123.649 120.200 -0.517 0.000 2.693 72 E HA 0.293 4.643 4.350 0.000 0.000 0.214 72 E C -0.325 175.614 176.600 -1.101 0.000 0.990 72 E CA -0.041 56.068 56.400 -0.485 0.000 1.047 72 E CB 0.474 30.063 29.700 -0.185 0.000 1.039 72 E HN 0.362 nan 8.360 nan 0.000 0.475 73 A N 1.001 122.903 122.820 -1.531 0.000 2.346 73 A HA 0.707 5.027 4.320 0.000 0.000 0.313 73 A C -2.644 174.675 177.584 -0.443 0.000 1.140 73 A CA -1.607 49.692 52.037 -1.230 0.000 0.826 73 A CB 0.670 18.898 19.000 -1.287 0.000 1.332 73 A HN -0.005 nan 8.150 nan 0.000 0.457 74 P HA 0.064 nan 4.420 nan 0.000 0.270 74 P C 0.626 178.068 177.300 0.237 0.000 1.221 74 P CA 0.899 63.966 63.100 -0.055 0.000 0.788 74 P CB 0.391 31.992 31.700 -0.165 0.000 0.904 75 T N -3.946 110.704 114.554 0.161 0.000 3.091 75 T HA 0.282 4.632 4.350 0.000 0.000 0.277 75 T C 1.050 175.804 174.700 0.090 0.000 0.996 75 T CA 0.014 62.245 62.100 0.218 0.000 0.897 75 T CB -0.333 68.720 68.868 0.308 0.000 1.109 75 T HN 0.424 nan 8.240 nan 0.000 0.534 76 G N 2.265 111.085 108.800 0.034 0.000 4.125 76 G HA2 0.456 4.416 3.960 0.000 0.000 0.301 76 G HA3 0.456 4.416 3.960 0.000 0.000 0.301 76 G C -0.299 174.632 174.900 0.052 0.000 1.273 76 G CA -0.797 44.309 45.100 0.010 0.000 1.095 76 G HN 0.627 nan 8.290 nan 0.000 0.582 77 N N -1.624 117.135 118.700 0.097 0.000 2.577 77 N HA 0.430 5.170 4.740 0.000 0.000 0.285 77 N C 1.305 176.883 175.510 0.114 0.000 1.309 77 N CA -1.093 52.033 53.050 0.128 0.000 0.798 77 N CB 0.797 39.392 38.487 0.179 0.000 1.463 77 N HN -0.246 nan 8.380 nan 0.000 0.518 78 M N -0.782 118.896 119.600 0.130 0.000 2.073 78 M HA -0.057 4.423 4.480 0.000 0.000 0.258 78 M C -0.871 175.452 176.300 0.038 0.000 1.070 78 M CA 2.067 57.409 55.300 0.071 0.000 1.103 78 M CB -2.323 30.296 32.600 0.031 0.000 1.321 78 M HN 0.508 nan 8.290 nan 0.000 0.405 79 P HA -0.081 nan 4.420 nan 0.000 0.217 79 P C 1.893 179.237 177.300 0.072 0.000 1.150 79 P CA 1.401 64.433 63.100 -0.113 0.000 0.832 79 P CB -0.063 31.582 31.700 -0.092 0.000 0.787 80 S N -0.771 114.959 115.700 0.050 0.000 2.348 80 S HA -0.194 4.276 4.470 0.000 0.000 0.221 80 S C 1.993 176.552 174.600 -0.068 0.000 1.033 80 S CA 1.521 59.653 58.200 -0.113 0.000 1.010 80 S CB -1.137 62.081 63.200 0.030 0.000 0.891 80 S HN 0.066 nan 8.310 nan 0.000 0.442 81 A N 0.452 123.280 122.820 0.013 0.000 1.873 81 A HA -0.160 4.160 4.320 0.000 0.000 0.218 81 A C 2.018 179.628 177.584 0.042 0.000 1.193 81 A CA 2.077 54.121 52.037 0.012 0.000 0.629 81 A CB -1.502 17.516 19.000 0.030 0.000 0.826 81 A HN 0.785 nan 8.150 nan 0.000 0.447 82 Y N 0.631 120.945 120.300 0.023 0.000 2.081 82 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 82 Y C 2.049 177.979 175.900 0.049 0.000 1.163 82 Y CA 2.268 60.422 58.100 0.090 0.000 1.135 82 Y CB -0.382 38.213 38.460 0.224 0.000 0.970 82 Y HN 0.243 nan 8.280 nan 0.000 0.498 83 L N -0.813 120.573 121.223 0.272 0.000 2.042 83 L HA -0.259 4.081 4.340 0.000 0.000 0.210 83 L C 2.357 179.131 176.870 -0.160 0.000 1.076 83 L CA 1.913 56.777 54.840 0.040 0.000 0.749 83 L CB -1.089 40.898 42.059 -0.120 0.000 0.893 83 L HN 0.220 nan 8.230 nan 0.000 0.432 84 T N -0.318 114.139 114.554 -0.162 0.000 2.881 84 T HA -0.112 4.239 4.350 0.000 0.000 0.270 84 T C 1.823 176.428 174.700 -0.159 0.000 1.068 84 T CA 1.218 63.222 62.100 -0.159 0.000 1.131 84 T CB -0.436 68.351 68.868 -0.135 0.000 0.871 84 T HN 0.592 nan 8.240 nan 0.000 0.479 85 G N 1.374 110.060 108.800 -0.190 0.000 2.394 85 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 85 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 85 G C 1.483 176.236 174.900 -0.245 0.000 1.176 85 G CA 0.552 45.525 45.100 -0.212 0.000 0.786 85 G HN 0.423 nan 8.290 nan 0.000 0.533 86 L N 0.263 121.282 121.223 -0.340 0.000 2.046 86 L HA 0.054 4.394 4.340 0.000 0.000 0.208 86 L C 2.515 179.271 176.870 -0.189 0.000 1.077 86 L CA 1.568 56.240 54.840 -0.279 0.000 0.747 86 L CB -0.633 41.262 42.059 -0.273 0.000 0.896 86 L HN 0.182 nan 8.230 nan 0.000 0.432 87 L N 0.137 121.241 121.223 -0.198 0.000 1.989 87 L HA -0.115 4.225 4.340 0.000 0.000 0.211 87 L C 2.510 179.297 176.870 -0.138 0.000 1.071 87 L CA 2.269 56.989 54.840 -0.199 0.000 0.749 87 L CB -1.265 40.649 42.059 -0.242 0.000 0.890 87 L HN 0.305 nan 8.230 nan 0.000 0.431 88 A N -0.784 121.965 122.820 -0.119 0.000 1.969 88 A HA -0.016 4.304 4.320 0.000 0.000 0.218 88 A C 2.317 179.854 177.584 -0.079 0.000 1.169 88 A CA 1.359 53.347 52.037 -0.082 0.000 0.635 88 A CB -1.489 17.466 19.000 -0.074 0.000 0.810 88 A HN 0.549 nan 8.150 nan 0.000 0.445 89 G N 0.013 108.753 108.800 -0.100 0.000 2.418 89 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 89 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 89 G C 1.545 176.404 174.900 -0.069 0.000 1.158 89 G CA 1.064 46.112 45.100 -0.087 0.000 0.771 89 G HN 0.439 nan 8.290 nan 0.000 0.545 90 L N -0.371 120.806 121.223 -0.078 0.000 2.005 90 L HA -0.025 4.315 4.340 0.000 0.000 0.207 90 L C 3.132 179.977 176.870 -0.041 0.000 1.072 90 L CA 1.106 55.910 54.840 -0.059 0.000 0.744 90 L CB -0.424 41.592 42.059 -0.072 0.000 0.895 90 L HN 0.109 nan 8.230 nan 0.000 0.433 91 R N 0.029 120.503 120.500 -0.043 0.000 2.127 91 R HA -0.170 4.170 4.340 0.000 0.000 0.238 91 R C 2.424 178.712 176.300 -0.020 0.000 1.134 91 R CA 1.305 57.391 56.100 -0.023 0.000 0.975 91 R CB -0.522 29.766 30.300 -0.019 0.000 0.865 91 R HN 0.398 nan 8.270 nan 0.000 0.447 92 A N 0.887 123.690 122.820 -0.029 0.000 1.877 92 A HA -0.198 4.122 4.320 0.000 0.000 0.216 92 A C 2.061 179.633 177.584 -0.020 0.000 1.186 92 A CA 1.117 53.139 52.037 -0.025 0.000 0.620 92 A CB -0.331 18.650 19.000 -0.032 0.000 0.822 92 A HN 0.206 nan 8.150 nan 0.000 0.443 93 Q N -0.543 119.244 119.800 -0.023 0.000 2.061 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 93 Q C 2.013 178.006 176.000 -0.012 0.000 0.984 93 Q CA 1.500 57.293 55.803 -0.018 0.000 0.846 93 Q CB -0.432 28.294 28.738 -0.020 0.000 0.902 93 Q HN 0.615 nan 8.270 nan 0.000 0.421 94 E N 0.492 120.685 120.200 -0.011 0.000 2.097 94 E HA -0.156 4.194 4.350 0.000 0.000 0.196 94 E C 1.676 178.274 176.600 -0.004 0.000 1.000 94 E CA 1.230 57.627 56.400 -0.005 0.000 0.804 94 E CB -0.211 29.488 29.700 -0.001 0.000 0.740 94 E HN 0.337 nan 8.360 nan 0.000 0.454 95 A N -0.463 122.353 122.820 -0.005 0.000 2.239 95 A HA 0.176 4.496 4.320 0.000 0.000 0.209 95 A C 1.640 179.221 177.584 -0.004 0.000 1.171 95 A CA 1.298 53.333 52.037 -0.004 0.000 0.768 95 A CB -0.290 18.706 19.000 -0.006 0.000 0.790 95 A HN 0.308 nan 8.150 nan 0.000 0.478 96 G N -1.913 106.884 108.800 -0.005 0.000 2.141 96 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 96 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 96 G C 0.074 174.970 174.900 -0.006 0.000 0.984 96 G CA 0.050 45.147 45.100 -0.005 0.000 0.660 96 G HN 0.786 nan 8.290 nan 0.000 0.525 97 V N 0.792 120.701 119.914 -0.008 0.000 2.461 97 V HA 0.368 4.488 4.120 0.000 0.000 0.275 97 V C 1.157 177.246 176.094 -0.009 0.000 1.047 97 V CA 0.299 62.594 62.300 -0.009 0.000 0.955 97 V CB 1.460 33.276 31.823 -0.011 0.000 0.988 97 V HN 0.435 nan 8.190 nan 0.000 0.471 98 E N 3.101 123.297 120.200 -0.007 0.000 2.372 98 E HA 0.126 4.476 4.350 0.000 0.000 0.201 98 E C 0.289 176.887 176.600 -0.003 0.000 0.938 98 E CA 0.211 56.607 56.400 -0.006 0.000 0.944 98 E CB 0.860 30.558 29.700 -0.004 0.000 0.937 98 E HN 0.923 nan 8.360 nan 0.000 0.495 99 E N 0.033 120.232 120.200 -0.002 0.000 2.413 99 E HA 0.759 5.109 4.350 0.000 0.000 0.277 99 E C -1.215 175.386 176.600 0.002 0.000 0.958 99 E CA -1.127 55.275 56.400 0.003 0.000 0.779 99 E CB 2.371 32.075 29.700 0.006 0.000 1.278 99 E HN -0.008 nan 8.360 nan 0.000 0.456 100 A N 0.653 123.478 122.820 0.007 0.000 2.586 100 A HA 0.611 4.931 4.320 0.000 0.000 0.290 100 A C -1.563 176.031 177.584 0.017 0.000 1.086 100 A CA -0.657 51.384 52.037 0.007 0.000 0.665 100 A CB 1.491 20.490 19.000 -0.001 0.000 1.279 100 A HN 0.359 nan 8.150 nan 0.000 0.423 101 V N 0.409 120.333 119.914 0.016 0.000 2.715 101 V HA 0.563 4.683 4.120 0.000 0.000 0.310 101 V C -0.580 175.530 176.094 0.027 0.000 1.054 101 V CA -0.614 61.702 62.300 0.026 0.000 0.928 101 V CB 1.653 33.488 31.823 0.021 0.000 1.007 101 V HN 0.901 nan 8.190 nan 0.000 0.437 102 L N 3.546 124.797 121.223 0.046 0.000 2.325 102 L HA 0.447 4.788 4.340 0.000 0.000 0.284 102 L C -0.219 176.671 176.870 0.033 0.000 1.089 102 L CA 0.476 55.345 54.840 0.050 0.000 0.836 102 L CB 0.353 42.473 42.059 0.102 0.000 1.184 102 L HN 0.720 nan 8.230 nan 0.000 0.444 103 D N 5.192 125.595 120.400 0.005 0.000 2.329 103 D HA 0.173 4.814 4.640 0.000 0.000 0.232 103 D C 0.614 176.895 176.300 -0.031 0.000 1.088 103 D CA -0.310 53.682 54.000 -0.012 0.000 0.835 103 D CB 0.982 41.768 40.800 -0.023 0.000 1.078 103 D HN 0.641 nan 8.370 nan 0.000 0.495 104 I N 1.309 121.854 120.570 -0.042 0.000 3.914 104 I HA 0.422 4.592 4.170 0.000 0.000 0.333 104 I C 1.091 177.165 176.117 -0.073 0.000 1.449 104 I CA -0.345 60.909 61.300 -0.077 0.000 1.135 104 I CB 0.096 38.022 38.000 -0.123 0.000 1.073 104 I HN 0.449 nan 8.210 nan 0.000 0.401 105 G N 2.888 111.652 108.800 -0.059 0.000 2.634 105 G HA2 -0.348 3.613 3.960 0.000 0.000 0.309 105 G HA3 -0.348 3.613 3.960 0.000 0.000 0.309 105 G C 0.411 175.279 174.900 -0.054 0.000 1.265 105 G CA 0.710 45.773 45.100 -0.060 0.000 0.998 105 G HN 0.410 nan 8.290 nan 0.000 0.551 106 L N 1.474 122.666 121.223 -0.050 0.000 2.612 106 L HA 0.213 4.553 4.340 0.000 0.000 0.230 106 L C 1.176 178.018 176.870 -0.045 0.000 1.140 106 L CA -0.111 54.706 54.840 -0.039 0.000 0.896 106 L CB -0.664 41.377 42.059 -0.031 0.000 1.065 106 L HN 0.333 nan 8.230 nan 0.000 0.447 107 N N -0.864 117.798 118.700 -0.064 0.000 2.381 107 N HA 0.179 4.919 4.740 0.000 0.000 0.254 107 N C -0.191 175.267 175.510 -0.087 0.000 1.264 107 N CA -0.077 52.924 53.050 -0.082 0.000 0.942 107 N CB 0.762 39.181 38.487 -0.114 0.000 1.190 107 N HN -0.069 nan 8.380 nan 0.000 0.495 108 S N 0.730 116.374 115.700 -0.093 0.000 2.541 108 S HA 0.300 4.770 4.470 0.000 0.000 0.283 108 S C -2.154 172.368 174.600 -0.129 0.000 1.196 108 S CA -1.010 57.143 58.200 -0.077 0.000 1.062 108 S CB 1.487 64.660 63.200 -0.045 0.000 1.009 108 S HN 0.418 nan 8.310 nan 0.000 0.502 109 P HA 0.099 nan 4.420 nan 0.000 0.269 109 P C -0.463 176.924 177.300 0.146 0.000 1.601 109 P CA 0.078 63.177 63.100 -0.002 0.000 0.831 109 P CB -0.731 31.061 31.700 0.153 0.000 1.688 110 T N 2.404 116.972 114.554 0.024 0.000 2.902 110 T HA 0.110 4.460 4.350 0.000 0.000 0.301 110 T C -2.215 172.635 174.700 0.250 0.000 1.012 110 T CA -0.851 61.306 62.100 0.096 0.000 1.151 110 T CB -0.174 68.705 68.868 0.018 0.000 0.946 110 T HN 0.022 nan 8.240 nan 0.000 0.542 111 P HA 0.182 nan 4.420 nan 0.000 0.265 111 P C 1.009 178.428 177.300 0.199 0.000 1.193 111 P CA 0.709 63.952 63.100 0.239 0.000 0.765 111 P CB 0.302 32.062 31.700 0.101 0.000 0.823 112 G N 1.723 110.668 108.800 0.242 0.000 2.155 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 112 G C 0.496 175.470 174.900 0.123 0.000 0.983 112 G CA 0.138 45.326 45.100 0.147 0.000 0.676 112 G HN 0.557 nan 8.290 nan 0.000 0.528 113 S N -0.644 115.153 115.700 0.161 0.000 2.608 113 S HA 0.336 4.806 4.470 0.000 0.000 0.261 113 S C 1.642 176.244 174.600 0.003 0.000 1.314 113 S CA 0.251 58.453 58.200 0.003 0.000 0.992 113 S CB 1.059 64.172 63.200 -0.146 0.000 0.935 113 S HN 0.428 nan 8.310 nan 0.000 0.564 114 K N 0.758 121.136 120.400 -0.036 0.000 2.147 114 K HA -0.108 4.212 4.320 0.000 0.000 0.205 114 K C 1.998 178.575 176.600 -0.038 0.000 1.049 114 K CA 1.348 57.627 56.287 -0.014 0.000 0.936 114 K CB -0.541 31.947 32.500 -0.019 0.000 0.722 114 K HN 0.582 nan 8.250 nan 0.000 0.446 115 V N -1.450 118.380 119.914 -0.141 0.000 2.490 115 V HA -0.198 3.922 4.120 0.000 0.000 0.250 115 V C 1.879 177.933 176.094 -0.065 0.000 1.061 115 V CA 1.462 63.660 62.300 -0.169 0.000 1.064 115 V CB -0.960 30.682 31.823 -0.301 0.000 0.670 115 V HN 0.164 nan 8.190 nan 0.000 0.461 116 F N 0.900 120.853 119.950 0.005 0.000 2.456 116 F HA 0.216 4.743 4.527 0.000 0.000 0.298 116 F C 2.670 178.487 175.800 0.028 0.000 1.104 116 F CA 0.596 58.604 58.000 0.013 0.000 1.435 116 F CB -0.192 38.820 39.000 0.021 0.000 1.078 116 F HN 0.251 nan 8.300 nan 0.000 0.546 117 A N 0.747 123.700 122.820 0.221 0.000 1.897 117 A HA -0.105 4.215 4.320 0.000 0.000 0.215 117 A C 2.094 179.749 177.584 0.118 0.000 1.181 117 A CA 1.081 53.243 52.037 0.209 0.000 0.620 117 A CB -0.848 18.258 19.000 0.178 0.000 0.821 117 A HN 0.348 nan 8.150 nan 0.000 0.443 118 I N -0.348 120.250 120.570 0.046 0.000 2.208 118 I HA -0.326 3.844 4.170 0.000 0.000 0.245 118 I C 2.821 178.905 176.117 -0.055 0.000 1.097 118 I CA 1.950 63.227 61.300 -0.039 0.000 1.363 118 I CB -0.402 37.571 38.000 -0.045 0.000 1.051 118 I HN 0.567 nan 8.210 nan 0.000 0.413 119 Q N 1.068 120.884 119.800 0.027 0.000 2.119 119 Q HA -0.257 4.083 4.340 0.000 0.000 0.201 119 Q C 2.113 178.084 176.000 -0.048 0.000 0.972 119 Q CA 1.604 57.419 55.803 0.020 0.000 0.847 119 Q CB -0.006 28.810 28.738 0.130 0.000 0.903 119 Q HN 0.490 nan 8.270 nan 0.000 0.433 120 E N -0.718 119.476 120.200 -0.010 0.000 2.051 120 E HA -0.160 4.191 4.350 0.000 0.000 0.192 120 E C 1.860 178.368 176.600 -0.154 0.000 0.991 120 E CA 1.029 57.419 56.400 -0.017 0.000 0.799 120 E CB -0.274 29.544 29.700 0.196 0.000 0.748 120 E HN 0.555 nan 8.360 nan 0.000 0.449 121 G N 0.913 109.445 108.800 -0.448 0.000 2.459 121 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 121 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 121 G C 1.661 176.312 174.900 -0.415 0.000 1.183 121 G CA 1.238 45.789 45.100 -0.914 0.000 0.776 121 G HN 0.415 nan 8.290 nan 0.000 0.552 122 A N 0.511 123.172 122.820 -0.265 0.000 1.978 122 A HA 0.008 4.328 4.320 0.000 0.000 0.220 122 A C 2.425 179.933 177.584 -0.127 0.000 1.170 122 A CA 1.438 53.377 52.037 -0.164 0.000 0.636 122 A CB -0.346 18.587 19.000 -0.112 0.000 0.810 122 A HN 0.426 nan 8.150 nan 0.000 0.448 123 I N -0.311 120.179 120.570 -0.134 0.000 2.202 123 I HA -0.204 3.966 4.170 0.000 0.000 0.242 123 I C 1.668 177.728 176.117 -0.095 0.000 1.091 123 I CA 1.400 62.630 61.300 -0.117 0.000 1.368 123 I CB -0.415 37.468 38.000 -0.195 0.000 1.058 123 I HN 0.214 nan 8.210 nan 0.000 0.410 124 D N 1.101 121.445 120.400 -0.094 0.000 2.264 124 D HA -0.091 4.549 4.640 0.000 0.000 0.208 124 D C 2.133 178.406 176.300 -0.046 0.000 0.966 124 D CA 1.193 55.166 54.000 -0.046 0.000 0.864 124 D CB 0.000 40.822 40.800 0.036 0.000 0.933 124 D HN 0.337 nan 8.370 nan 0.000 0.499 125 A N -0.225 122.548 122.820 -0.078 0.000 2.168 125 A HA 0.270 4.590 4.320 0.000 0.000 0.215 125 A C 1.886 179.441 177.584 -0.048 0.000 1.152 125 A CA 1.614 53.610 52.037 -0.069 0.000 0.716 125 A CB -0.039 18.904 19.000 -0.095 0.000 0.794 125 A HN 0.308 nan 8.150 nan 0.000 0.465 126 G N -2.591 106.182 108.800 -0.045 0.000 2.255 126 G HA2 -0.107 3.853 3.960 0.000 0.000 0.196 126 G HA3 -0.107 3.853 3.960 0.000 0.000 0.196 126 G C -0.092 174.792 174.900 -0.027 0.000 0.998 126 G CA -0.047 45.034 45.100 -0.031 0.000 0.656 126 G HN 0.330 nan 8.290 nan 0.000 0.490 127 L N 2.440 123.642 121.223 -0.035 0.000 2.416 127 L HA 0.420 4.760 4.340 0.000 0.000 0.272 127 L C 0.050 176.912 176.870 -0.012 0.000 1.161 127 L CA -0.211 54.614 54.840 -0.025 0.000 0.845 127 L CB 0.929 42.967 42.059 -0.034 0.000 1.119 127 L HN 0.149 nan 8.230 nan 0.000 0.464 128 D N 5.290 125.692 120.400 0.004 0.000 2.380 128 D HA 0.340 4.980 4.640 0.000 0.000 0.230 128 D C -0.592 175.734 176.300 0.043 0.000 1.154 128 D CA 0.024 54.040 54.000 0.028 0.000 0.859 128 D CB 0.503 41.315 40.800 0.020 0.000 1.045 128 D HN 0.298 nan 8.370 nan 0.000 0.495 129 I N 3.818 124.440 120.570 0.087 0.000 2.533 129 I HA 0.233 4.403 4.170 0.000 0.000 0.290 129 I C -2.371 173.858 176.117 0.188 0.000 1.056 129 I CA -2.317 59.045 61.300 0.104 0.000 1.057 129 I CB 2.504 40.547 38.000 0.072 0.000 1.240 129 I HN 0.003 nan 8.210 nan 0.000 0.423 130 P HA 0.079 nan 4.420 nan 0.000 0.265 130 P C -1.067 176.270 177.300 0.061 0.000 1.222 130 P CA 0.561 63.672 63.100 0.018 0.000 0.767 130 P CB 0.121 31.824 31.700 0.005 0.000 0.801 131 H N 1.654 120.705 119.070 -0.031 0.000 3.015 131 H HA 0.533 5.089 4.556 0.000 0.000 0.282 131 H C -1.411 173.868 175.328 -0.081 0.000 1.508 131 H CA -0.891 55.123 56.048 -0.056 0.000 1.209 131 H CB 1.472 31.201 29.762 -0.056 0.000 1.869 131 H HN 0.177 nan 8.280 nan 0.000 0.591 132 N N 0.588 119.300 118.700 0.021 0.000 2.571 132 N HA 0.054 4.794 4.740 0.000 0.000 0.286 132 N C -0.317 175.188 175.510 -0.009 0.000 1.138 132 N CA -0.256 52.760 53.050 -0.056 0.000 0.859 132 N CB 1.582 40.000 38.487 -0.115 0.000 1.414 132 N HN 0.539 nan 8.380 nan 0.000 0.529 133 D N 1.240 121.687 120.400 0.077 0.000 2.149 133 D HA -0.223 4.418 4.640 0.000 0.000 0.194 133 D C 0.322 176.603 176.300 -0.033 0.000 1.001 133 D CA 1.734 55.757 54.000 0.037 0.000 0.849 133 D CB 0.119 40.947 40.800 0.047 0.000 0.939 133 D HN 0.743 nan 8.370 nan 0.000 0.449 134 D N -0.273 120.100 120.400 -0.045 0.000 2.504 134 D HA 0.010 4.650 4.640 0.000 0.000 0.243 134 D C 0.920 177.173 176.300 -0.077 0.000 1.203 134 D CA -0.072 53.901 54.000 -0.047 0.000 0.847 134 D CB 0.459 41.240 40.800 -0.031 0.000 0.973 134 D HN 0.029 nan 8.370 nan 0.000 0.490 135 V N -0.330 119.493 119.914 -0.152 0.000 3.502 135 V HA 0.243 4.363 4.120 0.000 0.000 0.288 135 V C 0.186 176.145 176.094 -0.226 0.000 1.461 135 V CA -0.163 61.996 62.300 -0.235 0.000 1.029 135 V CB 0.086 31.630 31.823 -0.465 0.000 0.843 135 V HN 0.234 nan 8.190 nan 0.000 0.438 136 L N 1.048 122.184 121.223 -0.146 0.000 2.421 136 L HA 0.694 5.034 4.340 0.000 0.000 0.263 136 L C 0.811 177.709 176.870 0.046 0.000 1.122 136 L CA -0.014 54.815 54.840 -0.018 0.000 0.804 136 L CB 0.849 42.903 42.059 -0.007 0.000 1.150 136 L HN 0.189 nan 8.230 nan 0.000 0.457 137 A N 0.786 123.660 122.820 0.090 0.000 2.346 137 A HA 0.076 4.396 4.320 0.000 0.000 0.252 137 A C 0.499 178.138 177.584 0.092 0.000 1.089 137 A CA -0.304 51.771 52.037 0.063 0.000 0.797 137 A CB 0.061 19.079 19.000 0.030 0.000 1.047 137 A HN 0.879 nan 8.150 nan 0.000 0.494 138 D N 0.133 120.579 120.400 0.076 0.000 2.856 138 D HA -0.088 4.552 4.640 0.000 0.000 0.242 138 D C 0.887 177.330 176.300 0.239 0.000 1.226 138 D CA -0.054 54.018 54.000 0.119 0.000 0.855 138 D CB -0.508 40.336 40.800 0.073 0.000 1.065 138 D HN 0.811 nan 8.370 nan 0.000 0.462 139 W N 0.185 121.466 121.300 -0.030 0.000 0.900 139 W HA -0.464 4.196 4.660 0.000 0.000 0.229 139 W C 1.086 177.569 176.519 -0.060 0.000 1.073 139 W CA 1.545 58.868 57.345 -0.037 0.000 1.115 139 W CB -1.133 28.323 29.460 -0.006 0.000 1.738 139 W HN 0.189 nan 8.180 nan 0.000 0.519 140 Q N 0.348 120.123 119.800 -0.043 0.000 2.061 140 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 140 Q C 2.033 177.925 176.000 -0.181 0.000 0.984 140 Q CA 2.338 58.037 55.803 -0.173 0.000 0.846 140 Q CB -0.847 27.867 28.738 -0.041 0.000 0.902 140 Q HN 0.602 nan 8.270 nan 0.000 0.421 141 R N 0.013 120.442 120.500 -0.119 0.000 2.120 141 R HA -0.098 4.242 4.340 0.000 0.000 0.234 141 R C 1.926 178.086 176.300 -0.234 0.000 1.123 141 R CA 1.607 57.600 56.100 -0.179 0.000 0.975 141 R CB 0.027 30.164 30.300 -0.272 0.000 0.866 141 R HN 0.216 nan 8.270 nan 0.000 0.446 142 T N 0.211 114.604 114.554 -0.269 0.000 2.821 142 T HA -0.057 4.293 4.350 0.000 0.000 0.267 142 T C 1.700 175.849 174.700 -0.919 0.000 1.046 142 T CA 1.126 62.999 62.100 -0.379 0.000 1.139 142 T CB -0.111 68.634 68.868 -0.205 0.000 0.871 142 T HN 0.346 nan 8.240 nan 0.000 0.454 143 R N 0.331 120.207 120.500 -1.040 0.000 2.148 143 R HA 0.118 4.459 4.340 0.000 0.000 0.227 143 R C 1.734 177.641 176.300 -0.655 0.000 1.103 143 R CA 0.886 56.218 56.100 -1.279 0.000 0.983 143 R CB -0.030 29.868 30.300 -0.670 0.000 0.874 143 R HN 0.504 nan 8.270 nan 0.000 0.451 144 G N -1.159 107.469 108.800 -0.287 0.000 2.141 144 G HA2 -0.217 3.743 3.960 0.000 0.000 0.164 144 G HA3 -0.217 3.743 3.960 0.000 0.000 0.164 144 G C 0.702 175.582 174.900 -0.033 0.000 1.009 144 G CA 0.098 45.170 45.100 -0.047 0.000 0.677 144 G HN 0.385 nan 8.290 nan 0.000 0.508 145 A N 0.851 123.682 122.820 0.018 0.000 1.902 145 A HA 0.003 4.323 4.320 0.000 0.000 0.217 145 A C 2.139 179.749 177.584 0.044 0.000 1.181 145 A CA 2.324 54.365 52.037 0.007 0.000 0.623 145 A CB -0.800 18.194 19.000 -0.009 0.000 0.818 145 A HN 1.324 nan 8.150 nan 0.000 0.443 146 H N -0.555 118.487 119.070 -0.048 0.000 2.426 146 H HA -0.108 4.448 4.556 0.000 0.000 0.298 146 H C 1.897 177.238 175.328 0.021 0.000 1.107 146 H CA 1.642 57.676 56.048 -0.022 0.000 1.298 146 H CB -0.886 28.851 29.762 -0.041 0.000 1.377 146 H HN 0.508 nan 8.280 nan 0.000 0.519 147 I N 0.624 120.879 120.570 -0.525 0.000 2.480 147 I HA -0.039 4.132 4.170 0.000 0.000 0.251 147 I C 2.610 178.660 176.117 -0.112 0.000 1.124 147 I CA 0.908 62.032 61.300 -0.294 0.000 1.444 147 I CB -0.339 37.456 38.000 -0.341 0.000 1.098 147 I HN 0.298 nan 8.210 nan 0.000 0.428 148 A N 0.584 123.328 122.820 -0.127 0.000 1.858 148 A HA -0.247 4.073 4.320 0.000 0.000 0.216 148 A C 2.137 179.681 177.584 -0.067 0.000 1.190 148 A CA 1.843 53.811 52.037 -0.115 0.000 0.617 148 A CB -0.752 18.192 19.000 -0.093 0.000 0.827 148 A HN 0.506 nan 8.150 nan 0.000 0.443 149 E N -1.635 118.554 120.200 -0.019 0.000 2.118 149 E HA -0.231 4.119 4.350 0.000 0.000 0.195 149 E C 1.854 178.491 176.600 0.062 0.000 0.992 149 E CA 1.441 57.850 56.400 0.015 0.000 0.804 149 E CB -0.305 29.417 29.700 0.037 0.000 0.741 149 E HN 0.748 nan 8.360 nan 0.000 0.458 150 Y N 1.864 122.120 120.300 -0.074 0.000 2.333 150 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 150 Y C 1.803 177.660 175.900 -0.072 0.000 1.144 150 Y CA 1.299 59.362 58.100 -0.061 0.000 1.228 150 Y CB -0.055 38.365 38.460 -0.066 0.000 0.985 150 Y HN -0.029 nan 8.280 nan 0.000 0.542 151 D N -0.516 119.788 120.400 -0.160 0.000 2.347 151 D HA -0.108 4.532 4.640 0.000 0.000 0.213 151 D C 1.380 177.572 176.300 -0.180 0.000 0.985 151 D CA 0.431 54.277 54.000 -0.257 0.000 0.879 151 D CB 0.248 40.894 40.800 -0.257 0.000 0.919 151 D HN 0.364 nan 8.370 nan 0.000 0.526 152 E N 0.490 120.623 120.200 -0.113 0.000 2.150 152 E HA -0.070 4.280 4.350 0.000 0.000 0.193 152 E C 0.997 177.551 176.600 -0.078 0.000 0.985 152 E CA 0.759 57.111 56.400 -0.080 0.000 0.814 152 E CB -0.001 29.673 29.700 -0.043 0.000 0.752 152 E HN 0.362 nan 8.360 nan 0.000 0.466 153 Q N 0.394 120.144 119.800 -0.083 0.000 2.292 153 Q HA 0.059 4.399 4.340 0.000 0.000 0.247 153 Q C 0.654 176.575 176.000 -0.133 0.000 0.911 153 Q CA -0.460 55.298 55.803 -0.075 0.000 0.948 153 Q CB 0.085 28.807 28.738 -0.027 0.000 1.093 153 Q HN 0.170 nan 8.270 nan 0.000 0.428 154 L N 1.323 122.464 121.223 -0.136 0.000 1.953 154 L HA -0.277 4.064 4.340 0.000 0.000 0.246 154 L C 1.490 178.293 176.870 -0.111 0.000 1.050 154 L CA 2.676 57.429 54.840 -0.144 0.000 1.041 154 L CB -0.237 41.749 42.059 -0.121 0.000 0.983 154 L HN 0.650 nan 8.230 nan 0.000 0.478 155 E N -2.271 117.879 120.200 -0.084 0.000 4.280 155 E HA -0.227 4.123 4.350 0.000 0.000 0.363 155 E C -0.399 176.164 176.600 -0.061 0.000 0.588 155 E CA 1.111 57.474 56.400 -0.062 0.000 1.520 155 E CB -0.961 28.707 29.700 -0.054 0.000 1.861 155 E HN 0.709 nan 8.360 nan 0.000 0.402 156 E N 0.267 120.421 120.200 -0.077 0.000 2.343 156 E HA 0.320 4.670 4.350 0.000 0.000 0.286 156 E C -2.827 173.723 176.600 -0.084 0.000 0.915 156 E CA -1.782 54.579 56.400 -0.066 0.000 0.784 156 E CB 1.981 31.650 29.700 -0.052 0.000 1.251 156 E HN -0.060 nan 8.360 nan 0.000 0.407 157 P HA -0.095 nan 4.420 nan 0.000 0.261 157 P C 0.350 177.626 177.300 -0.041 0.000 1.173 157 P CA -0.038 63.022 63.100 -0.067 0.000 0.760 157 P CB 0.497 32.179 31.700 -0.030 0.000 0.783 158 L N 4.325 125.501 121.223 -0.078 0.000 2.275 158 L HA -0.017 4.323 4.340 0.000 0.000 0.215 158 L C 0.102 177.158 176.870 0.310 0.000 1.119 158 L CA 1.646 56.490 54.840 0.005 0.000 0.790 158 L CB -0.637 41.356 42.059 -0.111 0.000 0.919 158 L HN 0.251 nan 8.230 nan 0.000 0.443 159 Y N -0.389 119.892 120.300 -0.032 0.000 2.334 159 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 159 Y C 0.523 176.426 175.900 0.005 0.000 0.960 159 Y CA -1.790 56.316 58.100 0.010 0.000 1.164 159 Y CB 1.027 39.513 38.460 0.044 0.000 1.155 159 Y HN -0.144 nan 8.280 nan 0.000 0.478 160 S N 3.311 119.074 115.700 0.106 0.000 2.519 160 S HA 0.379 4.849 4.470 0.000 0.000 0.320 160 S C 1.196 175.831 174.600 0.059 0.000 1.179 160 S CA 0.812 59.047 58.200 0.057 0.000 1.173 160 S CB -0.892 62.322 63.200 0.023 0.000 1.224 160 S HN 1.118 nan 8.310 nan 0.000 0.542 161 G N 5.394 114.235 108.800 0.068 0.000 5.306 161 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 161 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 161 G C 0.341 175.310 174.900 0.116 0.000 1.413 161 G CA 0.578 45.717 45.100 0.066 0.000 0.981 161 G HN 0.799 nan 8.290 nan 0.000 0.788 162 D N -0.057 120.413 120.400 0.118 0.000 3.403 162 D HA -0.077 4.564 4.640 0.000 0.000 0.170 162 D C 0.789 177.266 176.300 0.296 0.000 1.134 162 D CA 2.871 56.987 54.000 0.192 0.000 0.950 162 D CB -0.774 40.196 40.800 0.284 0.000 0.503 162 D HN 1.425 nan 8.370 nan 0.000 0.496 163 F N -0.272 119.741 119.950 0.105 0.000 2.561 163 F HA 0.486 5.013 4.527 0.000 0.000 0.321 163 F C -0.269 175.568 175.800 0.062 0.000 1.065 163 F CA -0.684 57.351 58.000 0.058 0.000 0.934 163 F CB 1.655 40.673 39.000 0.031 0.000 1.215 163 F HN 0.695 nan 8.300 nan 0.000 0.471 164 D N 1.323 121.528 120.400 -0.326 0.000 10.615 164 D HA -0.200 4.440 4.640 0.000 0.000 0.361 164 D C -0.186 175.923 176.300 -0.318 0.000 3.007 164 D CA 1.100 54.833 54.000 -0.446 0.000 2.426 164 D CB -0.903 39.412 40.800 -0.809 0.000 1.099 164 D HN 1.050 nan 8.370 nan 0.000 1.009 165 A N -0.189 122.462 122.820 -0.281 0.000 2.026 165 A HA 0.653 4.973 4.320 0.000 0.000 0.198 165 A C 1.927 179.347 177.584 -0.274 0.000 1.390 165 A CA 1.041 52.947 52.037 -0.218 0.000 0.915 165 A CB -0.200 18.713 19.000 -0.146 0.000 0.974 165 A HN 1.416 nan 8.150 nan 0.000 0.477 166 A N 0.169 122.820 122.820 -0.281 0.000 2.379 166 A HA 0.441 4.761 4.320 0.000 0.000 0.236 166 A C -0.209 177.180 177.584 -0.325 0.000 1.272 166 A CA 0.280 52.160 52.037 -0.261 0.000 0.886 166 A CB -0.316 18.574 19.000 -0.184 0.000 0.962 166 A HN 0.426 nan 8.150 nan 0.000 0.504 167 D N -1.599 118.509 120.400 -0.486 0.000 10.226 167 D HA -0.177 4.464 4.640 0.000 0.000 0.359 167 D C -0.597 175.506 176.300 -0.329 0.000 2.990 167 D CA 1.195 54.861 54.000 -0.556 0.000 2.347 167 D CB -0.392 40.094 40.800 -0.524 0.000 1.140 167 D HN 0.295 nan 8.370 nan 0.000 1.059 168 L N 0.519 121.648 121.223 -0.157 0.000 2.518 168 L HA 0.245 4.585 4.340 0.000 0.000 0.262 168 L C -1.961 175.007 176.870 0.162 0.000 0.982 168 L CA -1.475 53.377 54.840 0.021 0.000 0.873 168 L CB 2.399 44.501 42.059 0.072 0.000 1.198 168 L HN 0.108 nan 8.230 nan 0.000 0.427 169 P HA 0.001 nan 4.420 nan 0.000 0.241 169 P C 0.742 178.173 177.300 0.218 0.000 1.191 169 P CA 0.567 63.737 63.100 0.118 0.000 0.771 169 P CB 0.532 32.231 31.700 -0.002 0.000 0.929 170 E N -1.753 118.554 120.200 0.179 0.000 2.112 170 E HA -0.157 4.193 4.350 0.000 0.000 0.190 170 E C 1.843 178.603 176.600 0.266 0.000 0.979 170 E CA 0.874 57.377 56.400 0.172 0.000 0.814 170 E CB -0.948 28.812 29.700 0.099 0.000 0.762 170 E HN 0.457 nan 8.360 nan 0.000 0.460 171 H N -1.201 117.981 119.070 0.186 0.000 2.457 171 H HA -0.173 4.383 4.556 0.000 0.000 0.297 171 H C 1.777 177.313 175.328 0.346 0.000 1.092 171 H CA 0.938 57.110 56.048 0.207 0.000 1.309 171 H CB 0.003 29.870 29.762 0.176 0.000 1.382 171 H HN 0.216 nan 8.280 nan 0.000 0.535 172 F N 1.803 121.956 119.950 0.338 0.000 2.075 172 F HA -0.204 4.323 4.527 0.000 0.000 0.297 172 F C 1.983 177.896 175.800 0.188 0.000 1.113 172 F CA 1.768 59.950 58.000 0.305 0.000 1.218 172 F CB -0.456 38.625 39.000 0.135 0.000 0.984 172 F HN 0.177 nan 8.300 nan 0.000 0.472 173 D N 0.495 120.906 120.400 0.018 0.000 2.104 173 D HA -0.206 4.434 4.640 0.000 0.000 0.194 173 D C 2.045 178.323 176.300 -0.037 0.000 0.994 173 D CA 1.825 55.756 54.000 -0.116 0.000 0.830 173 D CB -0.562 40.264 40.800 0.044 0.000 0.959 173 D HN 0.524 nan 8.370 nan 0.000 0.452 174 E N 0.368 120.625 120.200 0.096 0.000 2.097 174 E HA -0.202 4.149 4.350 0.000 0.000 0.196 174 E C 2.163 178.836 176.600 0.121 0.000 1.000 174 E CA 0.605 57.081 56.400 0.126 0.000 0.804 174 E CB -0.110 29.707 29.700 0.195 0.000 0.740 174 E HN 0.117 nan 8.360 nan 0.000 0.454 175 L N 1.186 122.502 121.223 0.155 0.000 2.023 175 L HA -0.127 4.213 4.340 0.000 0.000 0.205 175 L C 2.528 179.378 176.870 -0.033 0.000 1.073 175 L CA 1.739 56.652 54.840 0.122 0.000 0.745 175 L CB -0.427 41.761 42.059 0.215 0.000 0.900 175 L HN -0.059 nan 8.230 nan 0.000 0.435 176 R N -0.404 119.979 120.500 -0.195 0.000 2.096 176 R HA -0.273 4.067 4.340 0.000 0.000 0.240 176 R C 2.204 178.467 176.300 -0.061 0.000 1.139 176 R CA 1.917 57.912 56.100 -0.175 0.000 0.952 176 R CB -0.423 29.678 30.300 -0.332 0.000 0.854 176 R HN 0.470 nan 8.270 nan 0.000 0.436 177 E N 0.153 120.327 120.200 -0.044 0.000 2.070 177 E HA -0.182 4.168 4.350 0.000 0.000 0.197 177 E C 1.683 178.296 176.600 0.022 0.000 1.004 177 E CA 2.676 59.080 56.400 0.006 0.000 0.805 177 E CB -0.520 29.194 29.700 0.023 0.000 0.744 177 E HN 0.416 nan 8.360 nan 0.000 0.451 178 T N 0.963 115.540 114.554 0.038 0.000 2.652 178 T HA -0.142 4.208 4.350 0.000 0.000 0.267 178 T C 1.820 176.545 174.700 0.042 0.000 1.039 178 T CA 1.650 63.789 62.100 0.064 0.000 1.153 178 T CB -0.379 68.558 68.868 0.115 0.000 0.863 178 T HN 0.163 nan 8.240 nan 0.000 0.428 179 L N 0.509 121.728 121.223 -0.007 0.000 2.353 179 L HA 0.051 4.391 4.340 0.000 0.000 0.220 179 L C 1.427 178.278 176.870 -0.031 0.000 1.133 179 L CA 0.691 55.494 54.840 -0.062 0.000 0.798 179 L CB -0.554 41.425 42.059 -0.133 0.000 0.922 179 L HN 0.255 nan 8.230 nan 0.000 0.445 180 L N 1.190 122.410 121.223 -0.005 0.000 2.862 180 L HA 0.161 4.501 4.340 0.000 0.000 0.240 180 L C -0.619 176.258 176.870 0.011 0.000 1.283 180 L CA -0.109 54.733 54.840 0.003 0.000 1.117 180 L CB -0.685 41.381 42.059 0.011 0.000 1.444 180 L HN 0.321 nan 8.230 nan 0.000 0.456 181 D N -1.965 118.444 120.400 0.017 0.000 2.419 181 D HA 0.189 4.829 4.640 0.000 0.000 0.194 181 D C 0.217 176.539 176.300 0.036 0.000 1.096 181 D CA 0.180 54.194 54.000 0.024 0.000 0.821 181 D CB 0.282 41.097 40.800 0.025 0.000 3.027 181 D HN 0.138 nan 8.370 nan 0.000 0.479 182 G N 3.440 112.261 108.800 0.034 0.000 2.596 182 G HA2 -0.182 3.778 3.960 0.000 0.000 0.304 182 G HA3 -0.182 3.778 3.960 0.000 0.000 0.304 182 G C -0.054 174.884 174.900 0.063 0.000 1.189 182 G CA 1.997 47.122 45.100 0.042 0.000 0.986 182 G HN 2.028 nan 8.290 nan 0.000 0.548 183 D N -0.406 120.041 120.400 0.079 0.000 10.496 183 D HA -0.167 4.473 4.640 0.000 0.000 0.332 183 D C 0.229 176.601 176.300 0.119 0.000 2.867 183 D CA 0.955 55.025 54.000 0.117 0.000 2.479 183 D CB -0.538 40.389 40.800 0.211 0.000 1.069 183 D HN 1.012 nan 8.370 nan 0.000 0.863 184 I N 1.420 122.049 120.570 0.099 0.000 2.836 184 I HA -0.035 4.135 4.170 0.000 0.000 0.285 184 I C 1.737 177.937 176.117 0.139 0.000 1.174 184 I CA 0.530 61.874 61.300 0.074 0.000 1.405 184 I CB -0.554 37.452 38.000 0.009 0.000 1.385 184 I HN 0.802 nan 8.210 nan 0.000 0.594 185 E N 1.703 121.961 120.200 0.097 0.000 2.791 185 E HA -0.218 4.132 4.350 0.000 0.000 0.271 185 E C -0.860 175.806 176.600 0.110 0.000 1.044 185 E CA 0.317 56.782 56.400 0.109 0.000 0.814 185 E CB -0.874 28.915 29.700 0.149 0.000 1.400 185 E HN 0.421 nan 8.360 nan 0.000 0.423 186 L N 0.000 121.272 121.223 0.082 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.864 54.840 0.041 0.000 0.813 186 L CB 0.000 42.079 42.059 0.034 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502