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 1m90_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 0.000 177.328 177.584 -0.427 0.000 1.274 1 A CA 0.000 51.725 52.037 -0.520 0.000 0.836 1 A CB 0.000 18.518 19.000 -0.803 0.000 0.831 2 T N 0.238 114.449 114.554 -0.572 0.000 2.896 2 T HA 0.445 4.796 4.350 0.000 0.000 0.263 2 T C 0.934 175.595 174.700 -0.065 0.000 1.050 2 T CA 1.565 63.533 62.100 -0.220 0.000 1.140 2 T CB 0.069 68.871 68.868 -0.110 0.000 0.877 2 T HN 1.435 nan 8.240 nan 0.000 0.457 3 G N 0.228 109.032 108.800 0.006 0.000 2.548 3 G HA2 0.450 4.410 3.960 0.000 0.000 0.301 3 G HA3 0.450 4.410 3.960 0.000 0.000 0.301 3 G C -2.426 172.520 174.900 0.078 0.000 1.349 3 G CA -0.853 44.272 45.100 0.041 0.000 0.792 3 G HN -0.218 nan 8.290 nan 0.000 0.481 4 P HA -0.016 nan 4.420 nan 0.000 0.216 4 P C 1.650 178.989 177.300 0.065 0.000 1.150 4 P CA 0.771 63.901 63.100 0.051 0.000 0.837 4 P CB 0.249 31.968 31.700 0.031 0.000 0.786 5 R N -2.075 118.467 120.500 0.070 0.000 2.276 5 R HA -0.009 4.332 4.340 0.000 0.000 0.203 5 R C 0.540 176.882 176.300 0.070 0.000 1.017 5 R CA -0.155 55.978 56.100 0.055 0.000 1.010 5 R CB -0.477 29.847 30.300 0.041 0.000 0.900 5 R HN 0.140 nan 8.270 nan 0.000 0.469 6 Y N 1.445 121.743 120.300 -0.004 0.000 2.597 6 Y HA -0.047 4.503 4.550 0.000 0.000 0.336 6 Y C -0.215 175.681 175.900 -0.006 0.000 1.216 6 Y CA 0.315 58.413 58.100 -0.004 0.000 1.463 6 Y CB 0.526 38.984 38.460 -0.003 0.000 1.303 6 Y HN -0.228 nan 8.280 nan 0.000 0.576 7 K N 4.533 124.577 120.400 -0.594 0.000 2.339 7 K HA 0.495 4.815 4.320 0.000 0.000 0.264 7 K C -2.057 174.335 176.600 -0.346 0.000 0.986 7 K CA -0.531 55.552 56.287 -0.340 0.000 0.866 7 K CB 0.794 33.128 32.500 -0.276 0.000 1.103 7 K HN 0.422 nan 8.250 nan 0.000 0.441 8 V N 7.197 127.086 119.914 -0.042 0.000 2.407 8 V HA 0.400 4.520 4.120 0.000 0.000 0.278 8 V C -1.908 174.185 176.094 -0.001 0.000 1.037 8 V CA -1.842 60.499 62.300 0.068 0.000 0.900 8 V CB 1.098 33.005 31.823 0.141 0.000 0.983 8 V HN 0.825 nan 8.190 nan 0.000 0.459 9 P HA 0.155 nan 4.420 nan 0.000 0.270 9 P C 0.048 177.334 177.300 -0.025 0.000 1.227 9 P CA -0.197 62.891 63.100 -0.020 0.000 0.788 9 P CB 0.373 32.078 31.700 0.009 0.000 0.926 10 M N 1.222 120.778 119.600 -0.074 0.000 2.252 10 M HA 0.040 4.520 4.480 0.000 0.000 0.333 10 M C 1.983 178.285 176.300 0.003 0.000 1.111 10 M CA 0.379 55.624 55.300 -0.092 0.000 1.140 10 M CB 0.228 32.660 32.600 -0.280 0.000 1.538 10 M HN 0.402 nan 8.290 nan 0.000 0.448 11 R N 1.758 122.273 120.500 0.025 0.000 2.115 11 R HA -0.181 4.159 4.340 0.000 0.000 0.239 11 R C 1.693 178.049 176.300 0.093 0.000 1.133 11 R CA 2.064 58.197 56.100 0.055 0.000 0.935 11 R CB -0.062 30.268 30.300 0.050 0.000 0.853 11 R HN 0.601 nan 8.270 nan 0.000 0.433 12 R N -0.231 120.362 120.500 0.155 0.000 2.377 12 R HA -0.115 4.225 4.340 0.000 0.000 0.207 12 R C 2.008 178.430 176.300 0.203 0.000 1.075 12 R CA 0.743 56.950 56.100 0.178 0.000 1.035 12 R CB -0.080 30.343 30.300 0.204 0.000 0.857 12 R HN 0.105 nan 8.270 nan 0.000 0.475 13 R N 0.952 121.573 120.500 0.201 0.000 2.156 13 R HA 0.065 4.405 4.340 0.000 0.000 0.207 13 R C 1.799 178.156 176.300 0.094 0.000 1.040 13 R CA 0.951 57.150 56.100 0.165 0.000 1.013 13 R CB 0.083 30.462 30.300 0.132 0.000 0.931 13 R HN 0.015 nan 8.270 nan 0.000 0.465 14 R N 0.595 121.141 120.500 0.076 0.000 2.073 14 R HA -0.049 4.292 4.340 0.000 0.000 0.234 14 R C 1.753 178.085 176.300 0.053 0.000 1.134 14 R CA 1.838 57.973 56.100 0.059 0.000 0.952 14 R CB -0.319 30.013 30.300 0.053 0.000 0.850 14 R HN 0.354 nan 8.270 nan 0.000 0.433 15 E N 0.688 120.921 120.200 0.055 0.000 2.515 15 E HA -0.017 4.333 4.350 0.000 0.000 0.201 15 E C 0.366 176.988 176.600 0.038 0.000 1.071 15 E CA 0.427 56.853 56.400 0.043 0.000 0.880 15 E CB 0.022 29.747 29.700 0.041 0.000 0.828 15 E HN 0.391 nan 8.360 nan 0.000 0.540 16 A N 1.353 124.201 122.820 0.047 0.000 2.687 16 A HA -0.303 4.017 4.320 0.000 0.000 0.299 16 A C 1.112 178.709 177.584 0.022 0.000 1.497 16 A CA 1.321 53.381 52.037 0.038 0.000 0.751 16 A CB -1.653 17.364 19.000 0.029 0.000 1.048 16 A HN 0.414 nan 8.150 nan 0.000 0.464 17 R N -1.271 119.241 120.500 0.020 0.000 2.276 17 R HA 0.128 4.468 4.340 0.000 0.000 0.195 17 R C 0.021 176.294 176.300 -0.045 0.000 0.908 17 R CA 0.980 57.076 56.100 -0.007 0.000 1.083 17 R CB 0.367 30.666 30.300 -0.003 0.000 1.182 17 R HN 0.463 nan 8.270 nan 0.000 0.608 18 T N 1.486 116.000 114.554 -0.067 0.000 2.792 18 T HA 0.112 4.462 4.350 0.000 0.000 0.280 18 T C -1.073 173.523 174.700 -0.173 0.000 0.990 18 T CA -0.592 61.380 62.100 -0.213 0.000 0.960 18 T CB 2.079 70.651 68.868 -0.493 0.000 0.939 18 T HN -0.034 nan 8.240 nan 0.000 0.439 19 D N 2.432 122.744 120.400 -0.147 0.000 2.441 19 D HA 0.115 4.755 4.640 0.000 0.000 0.221 19 D C 0.275 176.535 176.300 -0.066 0.000 1.156 19 D CA -0.420 53.566 54.000 -0.024 0.000 0.896 19 D CB 0.347 41.150 40.800 0.006 0.000 1.028 19 D HN 0.516 nan 8.370 nan 0.000 0.509 20 Y N 1.859 122.162 120.300 0.005 0.000 2.333 20 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 20 Y C 2.350 178.193 175.900 -0.096 0.000 1.144 20 Y CA 0.967 59.035 58.100 -0.054 0.000 1.228 20 Y CB -0.003 38.401 38.460 -0.094 0.000 0.985 20 Y HN 0.609 nan 8.280 nan 0.000 0.542 21 H N -0.572 118.575 119.070 0.129 0.000 2.428 21 H HA -0.148 4.408 4.556 0.000 0.000 0.296 21 H C 2.054 177.406 175.328 0.040 0.000 1.062 21 H CA 1.635 57.728 56.048 0.074 0.000 1.350 21 H CB 0.060 29.854 29.762 0.054 0.000 1.403 21 H HN 0.465 nan 8.280 nan 0.000 0.533 22 Q N 0.860 120.732 119.800 0.119 0.000 2.137 22 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 22 Q C 2.402 178.410 176.000 0.013 0.000 0.960 22 Q CA 0.595 56.431 55.803 0.055 0.000 0.847 22 Q CB 0.276 29.031 28.738 0.028 0.000 0.915 22 Q HN 0.205 nan 8.270 nan 0.000 0.448 23 R N 0.157 120.642 120.500 -0.025 0.000 2.083 23 R HA -0.198 4.142 4.340 0.000 0.000 0.237 23 R C 2.264 178.558 176.300 -0.010 0.000 1.137 23 R CA 1.555 57.623 56.100 -0.054 0.000 0.951 23 R CB -0.509 29.709 30.300 -0.136 0.000 0.851 23 R HN 0.324 nan 8.270 nan 0.000 0.434 24 L N 0.999 122.228 121.223 0.011 0.000 2.012 24 L HA -0.148 4.192 4.340 0.000 0.000 0.210 24 L C 2.165 179.046 176.870 0.020 0.000 1.073 24 L CA 1.912 56.762 54.840 0.016 0.000 0.748 24 L CB -0.553 41.510 42.059 0.007 0.000 0.891 24 L HN 0.118 nan 8.230 nan 0.000 0.431 25 R N -1.384 119.135 120.500 0.030 0.000 2.105 25 R HA -0.152 4.188 4.340 0.000 0.000 0.239 25 R C 2.075 178.387 176.300 0.019 0.000 1.135 25 R CA 1.236 57.354 56.100 0.030 0.000 0.967 25 R CB -0.427 29.898 30.300 0.041 0.000 0.861 25 R HN 0.266 nan 8.270 nan 0.000 0.442 26 L N 0.390 121.620 121.223 0.013 0.000 2.005 26 L HA -0.101 4.239 4.340 0.000 0.000 0.207 26 L C 1.897 178.770 176.870 0.004 0.000 1.072 26 L CA 1.662 56.506 54.840 0.006 0.000 0.744 26 L CB -0.774 41.282 42.059 -0.005 0.000 0.895 26 L HN 0.215 nan 8.230 nan 0.000 0.433 27 L N -0.795 120.430 121.223 0.002 0.000 2.450 27 L HA -0.196 4.144 4.340 0.000 0.000 0.224 27 L C 2.417 179.290 176.870 0.006 0.000 1.149 27 L CA 0.519 55.361 54.840 0.003 0.000 0.816 27 L CB -0.611 41.450 42.059 0.004 0.000 0.932 27 L HN 0.265 nan 8.230 nan 0.000 0.449 28 K N 0.351 120.756 120.400 0.009 0.000 2.063 28 K HA -0.159 4.161 4.320 0.000 0.000 0.208 28 K C 2.381 178.985 176.600 0.007 0.000 1.048 28 K CA 1.755 58.047 56.287 0.009 0.000 0.928 28 K CB -0.432 32.075 32.500 0.012 0.000 0.713 28 K HN 0.463 nan 8.250 nan 0.000 0.442 29 S N -0.124 115.580 115.700 0.007 0.000 2.402 29 S HA -0.137 4.333 4.470 0.000 0.000 0.233 29 S C 1.698 176.301 174.600 0.004 0.000 1.030 29 S CA 1.554 59.757 58.200 0.005 0.000 1.003 29 S CB -0.649 62.555 63.200 0.006 0.000 0.813 29 S HN 0.497 nan 8.310 nan 0.000 0.477 30 G N 0.806 109.608 108.800 0.003 0.000 2.162 30 G HA2 -0.269 3.692 3.960 0.000 0.000 0.260 30 G HA3 -0.269 3.692 3.960 0.000 0.000 0.260 30 G C -0.018 174.883 174.900 0.001 0.000 0.976 30 G CA 0.552 45.654 45.100 0.002 0.000 0.655 30 G HN 0.669 nan 8.290 nan 0.000 0.533 31 K N 0.417 120.818 120.400 0.002 0.000 2.139 31 K HA 0.540 4.860 4.320 0.000 0.000 0.243 31 K C -2.490 174.110 176.600 -0.000 0.000 0.983 31 K CA -2.071 54.217 56.287 0.001 0.000 0.890 31 K CB 1.161 33.663 32.500 0.004 0.000 1.090 31 K HN -0.033 nan 8.250 nan 0.000 0.445 32 P HA 0.107 nan 4.420 nan 0.000 0.272 32 P C -0.907 176.390 177.300 -0.005 0.000 1.223 32 P CA -0.091 63.006 63.100 -0.005 0.000 0.784 32 P CB 0.584 32.281 31.700 -0.006 0.000 0.923 33 R N 1.580 122.075 120.500 -0.009 0.000 2.368 33 R HA 0.398 4.738 4.340 0.000 0.000 0.302 33 R C -0.503 175.789 176.300 -0.014 0.000 1.002 33 R CA -0.955 55.139 56.100 -0.010 0.000 0.929 33 R CB 0.636 30.926 30.300 -0.016 0.000 1.073 33 R HN 0.356 nan 8.270 nan 0.000 0.464 34 L N 4.828 126.044 121.223 -0.012 0.000 2.315 34 L HA 0.206 4.546 4.340 0.000 0.000 0.278 34 L C -0.846 176.010 176.870 -0.024 0.000 1.088 34 L CA -0.258 54.571 54.840 -0.019 0.000 0.899 34 L CB 1.075 43.126 42.059 -0.013 0.000 1.277 34 L HN 0.306 nan 8.230 nan 0.000 0.431 35 V N 5.327 125.223 119.914 -0.031 0.000 2.403 35 V HA 0.345 4.465 4.120 0.000 0.000 0.265 35 V C 0.927 176.993 176.094 -0.047 0.000 1.034 35 V CA 0.092 62.370 62.300 -0.038 0.000 1.036 35 V CB 0.080 31.880 31.823 -0.037 0.000 1.032 35 V HN 0.860 nan 8.190 nan 0.000 0.478 36 A N 7.695 130.483 122.820 -0.054 0.000 2.260 36 A HA 0.789 5.109 4.320 0.000 0.000 0.312 36 A C 0.054 177.594 177.584 -0.074 0.000 1.321 36 A CA -0.631 51.366 52.037 -0.067 0.000 0.928 36 A CB 0.289 19.244 19.000 -0.074 0.000 1.158 36 A HN 0.651 nan 8.150 nan 0.000 0.542 37 R N 1.700 122.157 120.500 -0.072 0.000 2.854 37 R HA 0.652 4.992 4.340 0.000 0.000 0.271 37 R C -0.787 175.470 176.300 -0.071 0.000 0.994 37 R CA -0.523 55.537 56.100 -0.067 0.000 0.945 37 R CB 2.018 32.287 30.300 -0.052 0.000 1.194 37 R HN 0.811 nan 8.270 nan 0.000 0.476 38 K N -0.181 120.185 120.400 -0.057 0.000 2.395 38 K HA 0.616 4.936 4.320 0.000 0.000 0.245 38 K C -0.638 175.947 176.600 -0.024 0.000 1.017 38 K CA -0.710 55.548 56.287 -0.049 0.000 0.852 38 K CB 2.420 34.892 32.500 -0.047 0.000 1.311 38 K HN 0.461 nan 8.250 nan 0.000 0.452 39 S N -0.469 115.226 115.700 -0.009 0.000 2.618 39 S HA 0.243 4.713 4.470 0.000 0.000 0.277 39 S C 0.151 174.748 174.600 -0.004 0.000 1.138 39 S CA -0.701 57.508 58.200 0.015 0.000 0.844 39 S CB 1.180 64.424 63.200 0.072 0.000 1.127 39 S HN 0.648 nan 8.310 nan 0.000 0.474 40 N N 1.548 120.245 118.700 -0.006 0.000 2.137 40 N HA -0.053 4.687 4.740 0.000 0.000 0.190 40 N C 1.014 176.488 175.510 -0.060 0.000 1.017 40 N CA 1.422 54.458 53.050 -0.023 0.000 0.859 40 N CB -0.108 38.369 38.487 -0.016 0.000 1.002 40 N HN 0.554 nan 8.380 nan 0.000 0.428 41 K N -1.310 119.026 120.400 -0.107 0.000 2.370 41 K HA 0.125 4.445 4.320 0.000 0.000 0.194 41 K C 0.252 176.598 176.600 -0.424 0.000 1.070 41 K CA 0.240 56.361 56.287 -0.276 0.000 0.998 41 K CB 0.637 32.909 32.500 -0.380 0.000 0.911 41 K HN 0.204 nan 8.250 nan 0.000 0.533 42 H N -0.786 118.289 119.070 0.008 0.000 2.869 42 H HA 0.468 5.024 4.556 0.000 0.000 0.342 42 H C -1.000 174.245 175.328 -0.139 0.000 1.250 42 H CA -0.830 55.187 56.048 -0.052 0.000 1.217 42 H CB 1.959 31.709 29.762 -0.019 0.000 1.917 42 H HN -0.317 nan 8.280 nan 0.000 0.586 43 V N 1.278 121.136 119.914 -0.092 0.000 2.655 43 V HA 0.255 4.375 4.120 0.000 0.000 0.301 43 V C -0.407 175.520 176.094 -0.278 0.000 1.082 43 V CA -0.641 61.569 62.300 -0.149 0.000 0.899 43 V CB 2.578 34.348 31.823 -0.087 0.000 1.014 43 V HN 0.635 nan 8.190 nan 0.000 0.429 44 R N 4.066 124.425 120.500 -0.236 0.000 2.664 44 R HA 0.896 5.236 4.340 0.000 0.000 0.286 44 R C -0.727 175.505 176.300 -0.113 0.000 0.967 44 R CA -0.158 55.818 56.100 -0.206 0.000 0.933 44 R CB 1.936 32.143 30.300 -0.156 0.000 1.146 44 R HN 0.818 nan 8.270 nan 0.000 0.468 45 A N 3.903 126.670 122.820 -0.087 0.000 2.385 45 A HA 0.403 4.723 4.320 0.000 0.000 0.290 45 A C -1.398 176.156 177.584 -0.049 0.000 1.094 45 A CA -0.699 51.297 52.037 -0.069 0.000 0.729 45 A CB 1.581 20.532 19.000 -0.081 0.000 1.194 45 A HN 0.759 nan 8.150 nan 0.000 0.442 46 Q N 1.346 121.123 119.800 -0.040 0.000 2.375 46 Q HA 0.579 4.919 4.340 0.000 0.000 0.271 46 Q C -1.226 174.757 176.000 -0.028 0.000 1.074 46 Q CA -0.605 55.181 55.803 -0.028 0.000 0.808 46 Q CB 2.864 31.589 28.738 -0.021 0.000 1.327 46 Q HN 0.689 nan 8.270 nan 0.000 0.441 47 L N 2.946 124.155 121.223 -0.023 0.000 2.297 47 L HA 0.437 4.777 4.340 0.000 0.000 0.277 47 L C -0.975 175.886 176.870 -0.016 0.000 1.040 47 L CA -0.669 54.159 54.840 -0.021 0.000 0.867 47 L CB 0.978 43.025 42.059 -0.021 0.000 1.244 47 L HN 0.369 nan 8.230 nan 0.000 0.433 48 V N 2.118 122.023 119.914 -0.016 0.000 2.472 48 V HA 0.452 4.572 4.120 0.000 0.000 0.290 48 V C 0.386 176.473 176.094 -0.011 0.000 1.037 48 V CA -0.344 61.948 62.300 -0.014 0.000 0.908 48 V CB 1.835 33.648 31.823 -0.017 0.000 0.985 48 V HN 0.640 nan 8.190 nan 0.000 0.454 49 T N 3.394 117.943 114.554 -0.008 0.000 2.938 49 T HA 0.676 5.026 4.350 0.000 0.000 0.285 49 T C -0.879 173.818 174.700 -0.004 0.000 1.028 49 T CA -0.481 61.616 62.100 -0.006 0.000 1.005 49 T CB 1.387 70.252 68.868 -0.004 0.000 1.157 49 T HN 0.360 nan 8.240 nan 0.000 0.550 50 L N 1.571 122.793 121.223 -0.002 0.000 2.357 50 L HA 0.768 5.108 4.340 0.000 0.000 0.273 50 L C 0.514 177.385 176.870 0.002 0.000 1.080 50 L CA 0.346 55.186 54.840 0.001 0.000 0.803 50 L CB 1.124 43.184 42.059 0.002 0.000 1.174 50 L HN 0.808 nan 8.230 nan 0.000 0.443 51 G N 2.701 111.503 108.800 0.004 0.000 2.642 51 G HA2 0.545 4.506 3.960 0.000 0.000 0.293 51 G HA3 0.545 4.506 3.960 0.000 0.000 0.293 51 G C -2.335 172.568 174.900 0.006 0.000 1.341 51 G CA -0.773 44.330 45.100 0.004 0.000 0.916 51 G HN 0.481 nan 8.290 nan 0.000 0.474 52 P HA -0.031 nan 4.420 nan 0.000 0.218 52 P C 0.842 178.146 177.300 0.007 0.000 1.148 52 P CA 0.976 64.079 63.100 0.006 0.000 0.822 52 P CB 0.357 32.059 31.700 0.004 0.000 0.784 53 N N -1.298 117.406 118.700 0.008 0.000 2.197 53 N HA 0.310 5.050 4.740 0.000 0.000 0.228 53 N C 0.660 176.177 175.510 0.012 0.000 1.212 53 N CA 0.567 53.623 53.050 0.009 0.000 0.883 53 N CB 1.593 40.084 38.487 0.007 0.000 1.107 53 N HN 0.141 nan 8.380 nan 0.000 0.519 54 G N 0.160 108.968 108.800 0.012 0.000 2.359 54 G HA2 -0.086 3.874 3.960 0.000 0.000 0.314 54 G HA3 -0.086 3.874 3.960 0.000 0.000 0.314 54 G C -1.892 173.013 174.900 0.008 0.000 1.364 54 G CA -0.903 44.206 45.100 0.014 0.000 0.978 54 G HN -0.074 nan 8.290 nan 0.000 0.615 55 D N 0.486 120.889 120.400 0.005 0.000 2.400 55 D HA 0.390 5.030 4.640 0.000 0.000 0.238 55 D C -0.404 175.896 176.300 -0.001 0.000 1.157 55 D CA 0.527 54.526 54.000 -0.001 0.000 0.889 55 D CB 0.889 41.684 40.800 -0.007 0.000 1.199 55 D HN 0.288 nan 8.370 nan 0.000 0.436 56 D N 0.548 120.946 120.400 -0.003 0.000 2.391 56 D HA 0.206 4.847 4.640 0.000 0.000 0.245 56 D C -0.479 175.818 176.300 -0.005 0.000 1.069 56 D CA -0.311 53.688 54.000 -0.002 0.000 0.831 56 D CB 1.528 42.327 40.800 -0.002 0.000 1.204 56 D HN 0.013 nan 8.370 nan 0.000 0.503 57 T N 2.761 117.312 114.554 -0.005 0.000 2.728 57 T HA 0.164 4.515 4.350 0.000 0.000 0.296 57 T C 1.388 176.085 174.700 -0.005 0.000 0.940 57 T CA -0.365 61.732 62.100 -0.006 0.000 1.013 57 T CB 0.872 69.737 68.868 -0.005 0.000 0.912 57 T HN 0.091 nan 8.240 nan 0.000 0.484 58 L N 2.665 123.884 121.223 -0.007 0.000 2.477 58 L HA 0.512 4.852 4.340 0.000 0.000 0.220 58 L C 1.087 177.953 176.870 -0.007 0.000 1.106 58 L CA 0.469 55.305 54.840 -0.006 0.000 0.851 58 L CB -0.296 41.758 42.059 -0.007 0.000 0.994 58 L HN 0.781 nan 8.230 nan 0.000 0.462 59 A N -1.594 121.221 122.820 -0.009 0.000 2.594 59 A HA 0.730 5.050 4.320 0.000 0.000 0.296 59 A C -0.700 176.876 177.584 -0.014 0.000 1.056 59 A CA 0.030 52.060 52.037 -0.011 0.000 0.693 59 A CB 1.031 20.021 19.000 -0.016 0.000 1.278 59 A HN -0.007 nan 8.150 nan 0.000 0.408 60 S N -0.278 115.416 115.700 -0.011 0.000 2.615 60 S HA 0.979 5.449 4.470 0.000 0.000 0.269 60 S C -0.703 173.892 174.600 -0.008 0.000 1.161 60 S CA -0.168 58.026 58.200 -0.011 0.000 0.817 60 S CB 1.384 64.585 63.200 0.001 0.000 1.131 60 S HN 2.577 nan 8.310 nan 0.000 0.467 61 A N 1.248 124.061 122.820 -0.012 0.000 2.517 61 A HA 0.749 5.070 4.320 0.000 0.000 0.297 61 A C -1.393 176.198 177.584 0.011 0.000 1.050 61 A CA -0.509 51.523 52.037 -0.008 0.000 0.694 61 A CB 1.286 20.251 19.000 -0.059 0.000 1.277 61 A HN 0.971 nan 8.150 nan 0.000 0.400 62 H N 1.651 120.686 119.070 -0.059 0.000 2.569 62 H HA 0.443 4.999 4.556 0.000 0.000 0.357 62 H C 1.304 176.585 175.328 -0.078 0.000 1.153 62 H CA 0.325 56.327 56.048 -0.076 0.000 1.193 62 H CB 2.393 32.094 29.762 -0.102 0.000 1.602 62 H HN 0.783 nan 8.280 nan 0.000 0.523 63 S N 2.228 117.867 115.700 -0.103 0.000 2.419 63 S HA -0.206 4.264 4.470 0.000 0.000 0.233 63 S C 2.014 176.731 174.600 0.194 0.000 1.016 63 S CA 1.385 59.606 58.200 0.035 0.000 0.974 63 S CB -0.345 62.897 63.200 0.070 0.000 0.786 63 S HN 0.642 nan 8.310 nan 0.000 0.492 64 S N 3.511 119.398 115.700 0.312 0.000 2.343 64 S HA -0.194 4.276 4.470 0.000 0.000 0.219 64 S C 1.524 176.182 174.600 0.095 0.000 1.033 64 S CA 1.141 59.386 58.200 0.075 0.000 1.014 64 S CB -1.193 61.801 63.200 -0.344 0.000 0.915 64 S HN 0.789 nan 8.310 nan 0.000 0.435 65 D N 1.093 121.537 120.400 0.073 0.000 2.403 65 D HA -0.000 4.640 4.640 0.000 0.000 0.260 65 D C 1.342 177.764 176.300 0.204 0.000 1.243 65 D CA 0.019 54.083 54.000 0.106 0.000 0.918 65 D CB -0.044 40.810 40.800 0.089 0.000 0.939 65 D HN 0.367 nan 8.370 nan 0.000 0.507 66 L N 0.757 122.084 121.223 0.173 0.000 2.202 66 L HA 0.203 4.543 4.340 0.000 0.000 0.205 66 L C 2.443 179.507 176.870 0.324 0.000 1.083 66 L CA 0.947 55.883 54.840 0.162 0.000 0.790 66 L CB -0.513 41.495 42.059 -0.086 0.000 0.942 66 L HN 0.102 nan 8.230 nan 0.000 0.452 67 A N -0.842 122.165 122.820 0.311 0.000 2.019 67 A HA -0.256 4.064 4.320 0.000 0.000 0.219 67 A C 2.190 179.891 177.584 0.195 0.000 1.164 67 A CA 1.562 53.774 52.037 0.292 0.000 0.644 67 A CB -0.677 18.443 19.000 0.201 0.000 0.805 67 A HN 0.568 nan 8.150 nan 0.000 0.449 68 E N -1.672 118.613 120.200 0.142 0.000 2.393 68 E HA -0.212 4.138 4.350 0.000 0.000 0.201 68 E C 0.438 176.900 176.600 -0.230 0.000 1.025 68 E CA 1.098 57.468 56.400 -0.051 0.000 0.856 68 E CB -0.138 29.505 29.700 -0.096 0.000 0.771 68 E HN 0.810 nan 8.360 nan 0.000 0.526 69 Y N -1.687 118.671 120.300 0.096 0.000 2.500 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.246 69 Y C 1.130 177.116 175.900 0.144 0.000 1.146 69 Y CA 0.214 58.372 58.100 0.098 0.000 1.230 69 Y CB 1.853 40.360 38.460 0.078 0.000 1.214 69 Y HN 0.123 nan 8.280 nan 0.000 0.526 70 G N -1.202 107.767 108.800 0.283 0.000 2.151 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.140 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.140 70 G C -0.311 174.826 174.900 0.395 0.000 1.020 70 G CA -0.708 44.562 45.100 0.283 0.000 0.688 70 G HN 0.286 nan 8.290 nan 0.000 0.500 71 W N 1.278 122.644 121.300 0.108 0.000 2.322 71 W HA 0.601 5.261 4.660 0.000 0.000 0.307 71 W C 0.412 176.914 176.519 -0.028 0.000 1.220 71 W CA -0.030 57.298 57.345 -0.029 0.000 1.210 71 W CB 1.046 30.479 29.460 -0.045 0.000 1.223 71 W HN 0.256 nan 8.180 nan 0.000 0.511 72 E N 3.769 123.596 120.200 -0.622 0.000 2.758 72 E HA 0.300 4.650 4.350 0.000 0.000 0.215 72 E C -0.296 175.644 176.600 -1.099 0.000 0.985 72 E CA -0.029 56.054 56.400 -0.527 0.000 1.102 72 E CB 0.456 30.030 29.700 -0.210 0.000 1.042 72 E HN 0.367 nan 8.360 nan 0.000 0.480 73 A N 0.902 122.789 122.820 -1.555 0.000 2.347 73 A HA 0.730 5.050 4.320 0.000 0.000 0.301 73 A C -2.641 174.716 177.584 -0.378 0.000 1.163 73 A CA -1.550 49.756 52.037 -1.217 0.000 0.860 73 A CB 0.593 18.812 19.000 -1.302 0.000 1.367 73 A HN 0.008 nan 8.150 nan 0.000 0.461 74 P HA 0.139 nan 4.420 nan 0.000 0.270 74 P C 0.460 177.897 177.300 0.228 0.000 1.227 74 P CA 0.609 63.682 63.100 -0.045 0.000 0.788 74 P CB 0.423 32.015 31.700 -0.180 0.000 0.926 75 T N -3.568 111.066 114.554 0.135 0.000 3.200 75 T HA 0.333 4.683 4.350 0.000 0.000 0.284 75 T C 0.911 175.645 174.700 0.057 0.000 1.009 75 T CA -0.173 62.033 62.100 0.176 0.000 0.907 75 T CB -0.525 68.511 68.868 0.280 0.000 1.120 75 T HN 0.419 nan 8.240 nan 0.000 0.534 76 G N 2.052 110.864 108.800 0.020 0.000 4.433 76 G HA2 0.465 4.425 3.960 0.000 0.000 0.304 76 G HA3 0.465 4.425 3.960 0.000 0.000 0.304 76 G C -0.328 174.597 174.900 0.043 0.000 1.254 76 G CA -0.806 44.293 45.100 -0.002 0.000 0.999 76 G HN 0.605 nan 8.290 nan 0.000 0.576 77 N N -1.563 117.185 118.700 0.080 0.000 2.761 77 N HA 0.438 5.178 4.740 0.000 0.000 0.283 77 N C 1.271 176.838 175.510 0.095 0.000 1.377 77 N CA -1.093 52.025 53.050 0.113 0.000 0.791 77 N CB 0.681 39.268 38.487 0.167 0.000 1.540 77 N HN -0.246 nan 8.380 nan 0.000 0.539 78 M N -0.746 118.925 119.600 0.118 0.000 2.065 78 M HA -0.024 4.456 4.480 0.000 0.000 0.259 78 M C -0.872 175.443 176.300 0.024 0.000 1.069 78 M CA 1.937 57.275 55.300 0.063 0.000 1.110 78 M CB -2.380 30.244 32.600 0.041 0.000 1.328 78 M HN 0.485 nan 8.290 nan 0.000 0.405 79 P HA -0.101 nan 4.420 nan 0.000 0.218 79 P C 1.891 179.213 177.300 0.037 0.000 1.148 79 P CA 1.470 64.493 63.100 -0.130 0.000 0.822 79 P CB -0.074 31.571 31.700 -0.092 0.000 0.784 80 S N -0.850 114.845 115.700 -0.009 0.000 2.348 80 S HA -0.172 4.298 4.470 0.000 0.000 0.221 80 S C 1.984 176.533 174.600 -0.085 0.000 1.033 80 S CA 1.444 59.553 58.200 -0.153 0.000 1.010 80 S CB -1.114 62.070 63.200 -0.026 0.000 0.891 80 S HN 0.067 nan 8.310 nan 0.000 0.442 81 A N 0.555 123.374 122.820 -0.002 0.000 1.859 81 A HA -0.146 4.174 4.320 0.000 0.000 0.217 81 A C 2.020 179.629 177.584 0.041 0.000 1.198 81 A CA 2.052 54.092 52.037 0.004 0.000 0.629 81 A CB -1.552 17.463 19.000 0.025 0.000 0.830 81 A HN 0.775 nan 8.150 nan 0.000 0.446 82 Y N 0.628 120.939 120.300 0.019 0.000 2.040 82 Y HA -0.283 4.267 4.550 0.000 0.000 0.275 82 Y C 2.088 178.013 175.900 0.041 0.000 1.171 82 Y CA 2.297 60.450 58.100 0.088 0.000 1.123 82 Y CB -0.439 38.159 38.460 0.230 0.000 0.963 82 Y HN 0.239 nan 8.280 nan 0.000 0.493 83 L N -0.749 120.633 121.223 0.265 0.000 2.081 83 L HA -0.289 4.051 4.340 0.000 0.000 0.212 83 L C 2.326 179.103 176.870 -0.155 0.000 1.080 83 L CA 1.928 56.781 54.840 0.021 0.000 0.754 83 L CB -1.062 40.909 42.059 -0.145 0.000 0.893 83 L HN 0.288 nan 8.230 nan 0.000 0.433 84 T N -0.409 114.054 114.554 -0.151 0.000 2.821 84 T HA -0.106 4.244 4.350 0.000 0.000 0.267 84 T C 1.876 176.483 174.700 -0.156 0.000 1.046 84 T CA 1.246 63.255 62.100 -0.153 0.000 1.139 84 T CB -0.509 68.279 68.868 -0.133 0.000 0.871 84 T HN 0.575 nan 8.240 nan 0.000 0.454 85 G N 1.568 110.261 108.800 -0.178 0.000 2.421 85 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 85 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 85 G C 1.514 176.274 174.900 -0.234 0.000 1.171 85 G CA 0.755 45.736 45.100 -0.198 0.000 0.775 85 G HN 0.426 nan 8.290 nan 0.000 0.543 86 L N 0.140 121.170 121.223 -0.320 0.000 2.046 86 L HA 0.083 4.423 4.340 0.000 0.000 0.208 86 L C 2.478 179.234 176.870 -0.191 0.000 1.077 86 L CA 1.500 56.175 54.840 -0.274 0.000 0.747 86 L CB -0.579 41.309 42.059 -0.284 0.000 0.896 86 L HN 0.185 nan 8.230 nan 0.000 0.432 87 L N 0.093 121.197 121.223 -0.198 0.000 2.017 87 L HA -0.056 4.284 4.340 0.000 0.000 0.208 87 L C 2.526 179.312 176.870 -0.139 0.000 1.073 87 L CA 2.180 56.899 54.840 -0.201 0.000 0.745 87 L CB -1.318 40.598 42.059 -0.238 0.000 0.894 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 A N -0.593 122.155 122.820 -0.120 0.000 1.902 88 A HA -0.061 4.259 4.320 0.000 0.000 0.217 88 A C 2.340 179.876 177.584 -0.080 0.000 1.181 88 A CA 1.531 53.518 52.037 -0.085 0.000 0.623 88 A CB -1.578 17.374 19.000 -0.079 0.000 0.818 88 A HN 0.542 nan 8.150 nan 0.000 0.443 89 G N -0.066 108.674 108.800 -0.100 0.000 2.440 89 G HA2 -0.182 3.779 3.960 0.000 0.000 0.218 89 G HA3 -0.182 3.779 3.960 0.000 0.000 0.218 89 G C 1.553 176.410 174.900 -0.071 0.000 1.154 89 G CA 1.089 46.136 45.100 -0.087 0.000 0.767 89 G HN 0.443 nan 8.290 nan 0.000 0.552 90 L N -0.377 120.798 121.223 -0.081 0.000 2.017 90 L HA -0.036 4.304 4.340 0.000 0.000 0.208 90 L C 3.162 180.005 176.870 -0.044 0.000 1.073 90 L CA 1.097 55.900 54.840 -0.063 0.000 0.745 90 L CB -0.386 41.627 42.059 -0.076 0.000 0.894 90 L HN 0.133 nan 8.230 nan 0.000 0.432 91 R N 0.004 120.477 120.500 -0.046 0.000 2.096 91 R HA -0.132 4.208 4.340 0.000 0.000 0.235 91 R C 2.462 178.748 176.300 -0.022 0.000 1.127 91 R CA 1.237 57.322 56.100 -0.025 0.000 0.968 91 R CB -0.512 29.774 30.300 -0.022 0.000 0.861 91 R HN 0.371 nan 8.270 nan 0.000 0.440 92 A N 1.127 123.929 122.820 -0.031 0.000 1.865 92 A HA -0.216 4.104 4.320 0.000 0.000 0.217 92 A C 2.077 179.648 177.584 -0.021 0.000 1.191 92 A CA 1.208 53.230 52.037 -0.026 0.000 0.623 92 A CB -0.421 18.559 19.000 -0.033 0.000 0.826 92 A HN 0.213 nan 8.150 nan 0.000 0.444 93 Q N -0.561 119.224 119.800 -0.025 0.000 2.077 93 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 93 Q C 1.997 177.989 176.000 -0.013 0.000 0.989 93 Q CA 1.622 57.413 55.803 -0.019 0.000 0.853 93 Q CB -0.451 28.274 28.738 -0.022 0.000 0.907 93 Q HN 0.634 nan 8.270 nan 0.000 0.418 94 E N 0.374 120.567 120.200 -0.012 0.000 2.130 94 E HA -0.144 4.206 4.350 0.000 0.000 0.196 94 E C 1.647 178.245 176.600 -0.004 0.000 0.998 94 E CA 1.182 57.579 56.400 -0.005 0.000 0.806 94 E CB -0.203 29.496 29.700 -0.002 0.000 0.738 94 E HN 0.340 nan 8.360 nan 0.000 0.459 95 A N -0.391 122.425 122.820 -0.006 0.000 2.239 95 A HA 0.206 4.526 4.320 0.000 0.000 0.209 95 A C 1.628 179.209 177.584 -0.005 0.000 1.171 95 A CA 1.220 53.254 52.037 -0.005 0.000 0.768 95 A CB -0.329 18.668 19.000 -0.006 0.000 0.790 95 A HN 0.299 nan 8.150 nan 0.000 0.478 96 G N -1.888 106.909 108.800 -0.006 0.000 2.157 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 96 G C 0.135 175.031 174.900 -0.006 0.000 0.979 96 G CA 0.087 45.184 45.100 -0.005 0.000 0.650 96 G HN 0.780 nan 8.290 nan 0.000 0.529 97 V N 0.713 120.622 119.914 -0.009 0.000 2.530 97 V HA 0.402 4.522 4.120 0.000 0.000 0.282 97 V C 1.134 177.222 176.094 -0.010 0.000 1.048 97 V CA 0.483 62.778 62.300 -0.010 0.000 0.997 97 V CB 1.492 33.307 31.823 -0.012 0.000 0.987 97 V HN 0.435 nan 8.190 nan 0.000 0.477 98 E N 2.755 122.950 120.200 -0.008 0.000 2.391 98 E HA 0.142 4.492 4.350 0.000 0.000 0.206 98 E C 0.207 176.804 176.600 -0.005 0.000 0.851 98 E CA 0.136 56.532 56.400 -0.007 0.000 1.059 98 E CB 0.986 30.683 29.700 -0.004 0.000 1.065 98 E HN 0.920 nan 8.360 nan 0.000 0.512 99 E N 0.320 120.518 120.200 -0.003 0.000 2.393 99 E HA 0.775 5.125 4.350 0.000 0.000 0.273 99 E C -1.177 175.424 176.600 0.001 0.000 0.918 99 E CA -1.142 55.260 56.400 0.002 0.000 0.773 99 E CB 2.609 32.312 29.700 0.005 0.000 1.275 99 E HN 0.013 nan 8.360 nan 0.000 0.451 100 A N 0.861 123.685 122.820 0.006 0.000 2.601 100 A HA 0.568 4.888 4.320 0.000 0.000 0.291 100 A C -1.536 176.058 177.584 0.016 0.000 1.075 100 A CA -0.722 51.319 52.037 0.006 0.000 0.671 100 A CB 1.578 20.577 19.000 -0.002 0.000 1.277 100 A HN 0.353 nan 8.150 nan 0.000 0.417 101 V N 0.903 120.826 119.914 0.015 0.000 2.513 101 V HA 0.492 4.612 4.120 0.000 0.000 0.299 101 V C -0.247 175.863 176.094 0.026 0.000 1.035 101 V CA -0.576 61.739 62.300 0.025 0.000 0.889 101 V CB 1.470 33.304 31.823 0.019 0.000 0.988 101 V HN 0.897 nan 8.190 nan 0.000 0.440 102 L N 4.244 125.495 121.223 0.047 0.000 2.485 102 L HA 0.328 4.668 4.340 0.000 0.000 0.279 102 L C 0.026 176.915 176.870 0.031 0.000 1.124 102 L CA 0.588 55.457 54.840 0.049 0.000 0.888 102 L CB -0.008 42.112 42.059 0.103 0.000 1.217 102 L HN 0.731 nan 8.230 nan 0.000 0.464 103 D N 5.460 125.861 120.400 0.002 0.000 2.317 103 D HA 0.130 4.770 4.640 0.000 0.000 0.234 103 D C 0.667 176.946 176.300 -0.035 0.000 1.112 103 D CA -0.302 53.689 54.000 -0.016 0.000 0.840 103 D CB 0.858 41.641 40.800 -0.027 0.000 1.078 103 D HN 0.662 nan 8.370 nan 0.000 0.486 104 I N 1.419 121.961 120.570 -0.046 0.000 3.889 104 I HA 0.399 4.569 4.170 0.000 0.000 0.332 104 I C 1.075 177.147 176.117 -0.075 0.000 1.493 104 I CA -0.419 60.832 61.300 -0.082 0.000 1.158 104 I CB 0.030 37.949 38.000 -0.136 0.000 1.117 104 I HN 0.441 nan 8.210 nan 0.000 0.411 105 G N 2.921 111.684 108.800 -0.061 0.000 2.661 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.327 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.327 105 G C 0.414 175.282 174.900 -0.053 0.000 1.320 105 G CA 0.784 45.847 45.100 -0.061 0.000 0.997 105 G HN 0.440 nan 8.290 nan 0.000 0.543 106 L N 1.480 122.673 121.223 -0.049 0.000 2.645 106 L HA 0.224 4.565 4.340 0.000 0.000 0.234 106 L C 1.155 177.999 176.870 -0.043 0.000 1.165 106 L CA -0.174 54.644 54.840 -0.037 0.000 0.944 106 L CB -0.686 41.357 42.059 -0.026 0.000 1.149 106 L HN 0.328 nan 8.230 nan 0.000 0.446 107 N N -1.083 117.579 118.700 -0.063 0.000 2.379 107 N HA 0.215 4.955 4.740 0.000 0.000 0.260 107 N C -0.187 175.273 175.510 -0.084 0.000 1.254 107 N CA -0.143 52.859 53.050 -0.081 0.000 0.958 107 N CB 0.782 39.199 38.487 -0.116 0.000 1.208 107 N HN -0.082 nan 8.380 nan 0.000 0.532 108 S N 0.535 116.180 115.700 -0.092 0.000 2.525 108 S HA 0.318 4.788 4.470 0.000 0.000 0.290 108 S C -2.221 172.309 174.600 -0.117 0.000 1.152 108 S CA -1.002 57.154 58.200 -0.073 0.000 1.072 108 S CB 1.467 64.643 63.200 -0.040 0.000 1.027 108 S HN 0.397 nan 8.310 nan 0.000 0.500 109 P HA 0.107 nan 4.420 nan 0.000 0.261 109 P C -0.503 176.915 177.300 0.197 0.000 1.650 109 P CA 0.090 63.224 63.100 0.057 0.000 0.846 109 P CB -0.705 31.096 31.700 0.169 0.000 1.758 110 T N 2.307 116.901 114.554 0.068 0.000 2.901 110 T HA 0.162 4.512 4.350 0.000 0.000 0.301 110 T C -2.237 172.630 174.700 0.280 0.000 1.012 110 T CA -1.040 61.134 62.100 0.123 0.000 1.135 110 T CB -0.012 68.876 68.868 0.033 0.000 0.936 110 T HN 0.010 nan 8.240 nan 0.000 0.539 111 P HA 0.222 nan 4.420 nan 0.000 0.268 111 P C 0.975 178.381 177.300 0.175 0.000 1.204 111 P CA 0.550 63.773 63.100 0.205 0.000 0.768 111 P CB 0.361 32.110 31.700 0.082 0.000 0.842 112 G N 1.597 110.521 108.800 0.206 0.000 2.155 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 112 G C 0.489 175.457 174.900 0.114 0.000 0.983 112 G CA 0.169 45.344 45.100 0.126 0.000 0.676 112 G HN 0.552 nan 8.290 nan 0.000 0.528 113 S N -0.722 115.082 115.700 0.172 0.000 2.617 113 S HA 0.355 4.825 4.470 0.000 0.000 0.259 113 S C 1.621 176.228 174.600 0.012 0.000 1.301 113 S CA 0.330 58.541 58.200 0.018 0.000 0.984 113 S CB 1.052 64.174 63.200 -0.129 0.000 0.954 113 S HN 0.426 nan 8.310 nan 0.000 0.572 114 K N 0.659 121.035 120.400 -0.041 0.000 2.103 114 K HA -0.077 4.243 4.320 0.000 0.000 0.204 114 K C 2.073 178.647 176.600 -0.043 0.000 1.052 114 K CA 1.234 57.509 56.287 -0.019 0.000 0.945 114 K CB -0.556 31.928 32.500 -0.026 0.000 0.722 114 K HN 0.564 nan 8.250 nan 0.000 0.443 115 V N -1.016 118.808 119.914 -0.149 0.000 2.469 115 V HA -0.234 3.887 4.120 0.000 0.000 0.251 115 V C 1.895 177.933 176.094 -0.094 0.000 1.064 115 V CA 1.554 63.742 62.300 -0.186 0.000 1.066 115 V CB -1.012 30.613 31.823 -0.329 0.000 0.667 115 V HN 0.164 nan 8.190 nan 0.000 0.461 116 F N 0.901 120.855 119.950 0.006 0.000 2.293 116 F HA 0.198 4.725 4.527 0.000 0.000 0.297 116 F C 2.718 178.537 175.800 0.031 0.000 1.089 116 F CA 0.686 58.695 58.000 0.016 0.000 1.377 116 F CB -0.283 38.731 39.000 0.023 0.000 1.051 116 F HN 0.242 nan 8.300 nan 0.000 0.511 117 A N 0.967 123.917 122.820 0.217 0.000 1.877 117 A HA -0.159 4.161 4.320 0.000 0.000 0.216 117 A C 2.098 179.754 177.584 0.121 0.000 1.186 117 A CA 1.379 53.542 52.037 0.210 0.000 0.620 117 A CB -1.024 18.081 19.000 0.176 0.000 0.822 117 A HN 0.355 nan 8.150 nan 0.000 0.443 118 I N -0.403 120.194 120.570 0.045 0.000 2.194 118 I HA -0.355 3.815 4.170 0.000 0.000 0.246 118 I C 2.836 178.922 176.117 -0.052 0.000 1.093 118 I CA 2.033 63.311 61.300 -0.037 0.000 1.355 118 I CB -0.401 37.572 38.000 -0.046 0.000 1.046 118 I HN 0.575 nan 8.210 nan 0.000 0.413 119 Q N 0.948 120.765 119.800 0.028 0.000 2.119 119 Q HA -0.256 4.084 4.340 0.000 0.000 0.201 119 Q C 2.155 178.133 176.000 -0.037 0.000 0.972 119 Q CA 1.578 57.397 55.803 0.027 0.000 0.847 119 Q CB -0.015 28.811 28.738 0.146 0.000 0.903 119 Q HN 0.483 nan 8.270 nan 0.000 0.433 120 E N -0.868 119.336 120.200 0.006 0.000 2.110 120 E HA -0.158 4.192 4.350 0.000 0.000 0.193 120 E C 1.802 178.306 176.600 -0.161 0.000 0.988 120 E CA 1.016 57.413 56.400 -0.005 0.000 0.804 120 E CB -0.193 29.636 29.700 0.215 0.000 0.745 120 E HN 0.550 nan 8.360 nan 0.000 0.458 121 G N 0.741 109.277 108.800 -0.440 0.000 2.421 121 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 121 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 121 G C 1.650 176.315 174.900 -0.393 0.000 1.171 121 G CA 0.898 45.489 45.100 -0.848 0.000 0.775 121 G HN 0.388 nan 8.290 nan 0.000 0.543 122 A N 0.599 123.269 122.820 -0.250 0.000 1.978 122 A HA 0.020 4.341 4.320 0.000 0.000 0.220 122 A C 2.391 179.898 177.584 -0.129 0.000 1.170 122 A CA 1.321 53.263 52.037 -0.158 0.000 0.636 122 A CB -0.333 18.603 19.000 -0.106 0.000 0.810 122 A HN 0.410 nan 8.150 nan 0.000 0.448 123 I N -0.383 120.103 120.570 -0.139 0.000 2.286 123 I HA -0.183 3.987 4.170 0.000 0.000 0.245 123 I C 1.631 177.685 176.117 -0.106 0.000 1.104 123 I CA 1.277 62.501 61.300 -0.127 0.000 1.397 123 I CB -0.370 37.504 38.000 -0.209 0.000 1.072 123 I HN 0.227 nan 8.210 nan 0.000 0.417 124 D N 1.171 121.505 120.400 -0.111 0.000 2.219 124 D HA -0.085 4.555 4.640 0.000 0.000 0.205 124 D C 2.190 178.454 176.300 -0.061 0.000 0.970 124 D CA 1.223 55.185 54.000 -0.063 0.000 0.851 124 D CB 0.007 40.811 40.800 0.006 0.000 0.943 124 D HN 0.319 nan 8.370 nan 0.000 0.488 125 A N -0.052 122.712 122.820 -0.093 0.000 2.121 125 A HA 0.207 4.528 4.320 0.000 0.000 0.218 125 A C 1.895 179.447 177.584 -0.054 0.000 1.154 125 A CA 1.808 53.798 52.037 -0.078 0.000 0.679 125 A CB -0.088 18.851 19.000 -0.101 0.000 0.795 125 A HN 0.329 nan 8.150 nan 0.000 0.458 126 G N -2.834 105.935 108.800 -0.051 0.000 2.296 126 G HA2 -0.080 3.880 3.960 0.000 0.000 0.188 126 G HA3 -0.080 3.880 3.960 0.000 0.000 0.188 126 G C -0.138 174.743 174.900 -0.031 0.000 1.000 126 G CA -0.080 44.999 45.100 -0.035 0.000 0.672 126 G HN 0.311 nan 8.290 nan 0.000 0.483 127 L N 2.670 123.869 121.223 -0.040 0.000 2.410 127 L HA 0.380 4.721 4.340 0.000 0.000 0.273 127 L C 0.087 176.947 176.870 -0.015 0.000 1.144 127 L CA -0.205 54.618 54.840 -0.029 0.000 0.863 127 L CB 0.825 42.861 42.059 -0.038 0.000 1.140 127 L HN 0.151 nan 8.230 nan 0.000 0.463 128 D N 5.665 126.066 120.400 0.002 0.000 2.339 128 D HA 0.321 4.961 4.640 0.000 0.000 0.241 128 D C -0.532 175.792 176.300 0.041 0.000 1.183 128 D CA 0.090 54.105 54.000 0.026 0.000 0.859 128 D CB 0.603 41.415 40.800 0.020 0.000 1.067 128 D HN 0.318 nan 8.370 nan 0.000 0.484 129 I N 4.077 124.697 120.570 0.084 0.000 2.534 129 I HA 0.201 4.371 4.170 0.000 0.000 0.288 129 I C -2.402 173.827 176.117 0.186 0.000 1.077 129 I CA -2.248 59.112 61.300 0.101 0.000 1.051 129 I CB 2.520 40.561 38.000 0.068 0.000 1.234 129 I HN 0.000 nan 8.210 nan 0.000 0.425 130 P HA 0.038 nan 4.420 nan 0.000 0.261 130 P C -1.019 176.328 177.300 0.080 0.000 1.203 130 P CA 0.676 63.795 63.100 0.032 0.000 0.767 130 P CB 0.091 31.797 31.700 0.011 0.000 0.785 131 H N 1.606 120.662 119.070 -0.024 0.000 2.947 131 H HA 0.525 5.081 4.556 0.000 0.000 0.290 131 H C -1.458 173.826 175.328 -0.073 0.000 1.430 131 H CA -0.899 55.122 56.048 -0.046 0.000 1.189 131 H CB 1.481 31.217 29.762 -0.043 0.000 1.875 131 H HN 0.189 nan 8.280 nan 0.000 0.568 132 N N 0.632 119.333 118.700 0.002 0.000 2.558 132 N HA 0.060 4.800 4.740 0.000 0.000 0.285 132 N C -0.318 175.190 175.510 -0.004 0.000 1.112 132 N CA -0.261 52.747 53.050 -0.071 0.000 0.857 132 N CB 1.506 39.919 38.487 -0.123 0.000 1.376 132 N HN 0.542 nan 8.380 nan 0.000 0.526 133 D N 1.210 121.661 120.400 0.085 0.000 2.172 133 D HA -0.215 4.426 4.640 0.000 0.000 0.196 133 D C 0.245 176.530 176.300 -0.025 0.000 0.999 133 D CA 1.618 55.648 54.000 0.052 0.000 0.856 133 D CB 0.163 40.997 40.800 0.057 0.000 0.934 133 D HN 0.743 nan 8.370 nan 0.000 0.453 134 D N -0.444 119.928 120.400 -0.047 0.000 2.538 134 D HA 0.033 4.673 4.640 0.000 0.000 0.234 134 D C 0.835 177.084 176.300 -0.085 0.000 1.191 134 D CA -0.135 53.835 54.000 -0.050 0.000 0.828 134 D CB 0.561 41.340 40.800 -0.034 0.000 0.981 134 D HN -0.008 nan 8.370 nan 0.000 0.490 135 V N -0.177 119.640 119.914 -0.162 0.000 3.432 135 V HA 0.264 4.384 4.120 0.000 0.000 0.298 135 V C 0.047 175.986 176.094 -0.258 0.000 1.464 135 V CA -0.160 61.986 62.300 -0.257 0.000 1.046 135 V CB 0.041 31.570 31.823 -0.491 0.000 0.887 135 V HN 0.243 nan 8.190 nan 0.000 0.441 136 L N 0.869 122.002 121.223 -0.150 0.000 2.416 136 L HA 0.738 5.078 4.340 0.000 0.000 0.262 136 L C 0.821 177.716 176.870 0.042 0.000 1.093 136 L CA -0.077 54.752 54.840 -0.018 0.000 0.801 136 L CB 0.925 42.987 42.059 0.005 0.000 1.191 136 L HN 0.177 nan 8.230 nan 0.000 0.459 137 A N 0.582 123.454 122.820 0.086 0.000 2.310 137 A HA 0.106 4.426 4.320 0.000 0.000 0.260 137 A C 0.335 177.971 177.584 0.087 0.000 1.112 137 A CA -0.289 51.783 52.037 0.059 0.000 0.804 137 A CB 0.065 19.082 19.000 0.028 0.000 1.081 137 A HN 0.869 nan 8.150 nan 0.000 0.499 138 D N -0.400 120.044 120.400 0.073 0.000 3.038 138 D HA -0.051 4.589 4.640 0.000 0.000 0.243 138 D C 0.866 177.310 176.300 0.240 0.000 1.245 138 D CA -0.173 53.899 54.000 0.120 0.000 0.871 138 D CB -0.471 40.374 40.800 0.075 0.000 1.089 138 D HN 0.809 nan 8.370 nan 0.000 0.464 139 W N 0.384 121.665 121.300 -0.032 0.000 0.900 139 W HA -0.464 4.197 4.660 0.000 0.000 0.229 139 W C 1.044 177.521 176.519 -0.070 0.000 1.073 139 W CA 1.562 58.881 57.345 -0.044 0.000 1.115 139 W CB -1.127 28.326 29.460 -0.011 0.000 1.738 139 W HN 0.189 nan 8.180 nan 0.000 0.519 140 Q N 0.375 120.146 119.800 -0.048 0.000 2.061 140 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 140 Q C 2.044 177.929 176.000 -0.192 0.000 0.984 140 Q CA 2.360 58.050 55.803 -0.189 0.000 0.846 140 Q CB -0.822 27.890 28.738 -0.043 0.000 0.902 140 Q HN 0.600 nan 8.270 nan 0.000 0.421 141 R N -0.039 120.393 120.500 -0.114 0.000 2.115 141 R HA -0.084 4.256 4.340 0.000 0.000 0.230 141 R C 1.930 178.112 176.300 -0.197 0.000 1.111 141 R CA 1.512 57.533 56.100 -0.132 0.000 0.976 141 R CB 0.057 30.210 30.300 -0.245 0.000 0.870 141 R HN 0.200 nan 8.270 nan 0.000 0.445 142 T N 0.310 114.702 114.554 -0.270 0.000 2.821 142 T HA -0.062 4.288 4.350 0.000 0.000 0.267 142 T C 1.697 175.836 174.700 -0.936 0.000 1.046 142 T CA 1.123 62.988 62.100 -0.392 0.000 1.139 142 T CB -0.112 68.621 68.868 -0.224 0.000 0.871 142 T HN 0.341 nan 8.240 nan 0.000 0.454 143 R N 0.317 120.158 120.500 -1.098 0.000 2.152 143 R HA 0.071 4.411 4.340 0.000 0.000 0.232 143 R C 1.768 177.647 176.300 -0.702 0.000 1.117 143 R CA 0.979 56.271 56.100 -1.347 0.000 0.981 143 R CB -0.087 29.777 30.300 -0.727 0.000 0.870 143 R HN 0.515 nan 8.270 nan 0.000 0.451 144 G N -1.419 107.189 108.800 -0.320 0.000 2.143 144 G HA2 -0.213 3.747 3.960 0.000 0.000 0.175 144 G HA3 -0.213 3.747 3.960 0.000 0.000 0.175 144 G C 0.718 175.559 174.900 -0.099 0.000 1.004 144 G CA 0.103 45.139 45.100 -0.106 0.000 0.671 144 G HN 0.387 nan 8.290 nan 0.000 0.512 145 A N 0.890 123.697 122.820 -0.022 0.000 1.902 145 A HA -0.014 4.306 4.320 0.000 0.000 0.217 145 A C 2.124 179.718 177.584 0.017 0.000 1.181 145 A CA 2.337 54.364 52.037 -0.017 0.000 0.623 145 A CB -0.810 18.179 19.000 -0.019 0.000 0.818 145 A HN 1.275 nan 8.150 nan 0.000 0.443 146 H N -0.688 118.352 119.070 -0.050 0.000 2.422 146 H HA -0.083 4.473 4.556 0.000 0.000 0.298 146 H C 1.931 177.272 175.328 0.022 0.000 1.098 146 H CA 1.560 57.594 56.048 -0.023 0.000 1.315 146 H CB -0.875 28.861 29.762 -0.043 0.000 1.382 146 H HN 0.509 nan 8.280 nan 0.000 0.523 147 I N 0.741 120.980 120.570 -0.552 0.000 2.480 147 I HA -0.060 4.110 4.170 0.000 0.000 0.251 147 I C 2.622 178.677 176.117 -0.103 0.000 1.124 147 I CA 0.935 62.063 61.300 -0.286 0.000 1.444 147 I CB -0.338 37.466 38.000 -0.328 0.000 1.098 147 I HN 0.293 nan 8.210 nan 0.000 0.428 148 A N 0.514 123.255 122.820 -0.130 0.000 1.858 148 A HA -0.245 4.075 4.320 0.000 0.000 0.216 148 A C 2.140 179.684 177.584 -0.067 0.000 1.190 148 A CA 1.829 53.796 52.037 -0.117 0.000 0.617 148 A CB -0.725 18.215 19.000 -0.099 0.000 0.827 148 A HN 0.514 nan 8.150 nan 0.000 0.443 149 E N -1.673 118.516 120.200 -0.018 0.000 2.153 149 E HA -0.213 4.137 4.350 0.000 0.000 0.194 149 E C 1.829 178.470 176.600 0.070 0.000 0.988 149 E CA 1.310 57.720 56.400 0.016 0.000 0.811 149 E CB -0.278 29.444 29.700 0.037 0.000 0.746 149 E HN 0.756 nan 8.360 nan 0.000 0.466 150 Y N 1.922 122.179 120.300 -0.071 0.000 2.293 150 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 150 Y C 1.820 177.679 175.900 -0.068 0.000 1.137 150 Y CA 1.293 59.360 58.100 -0.056 0.000 1.202 150 Y CB -0.062 38.364 38.460 -0.056 0.000 0.990 150 Y HN -0.037 nan 8.280 nan 0.000 0.537 151 D N -0.448 119.861 120.400 -0.151 0.000 2.347 151 D HA -0.113 4.527 4.640 0.000 0.000 0.213 151 D C 1.359 177.550 176.300 -0.181 0.000 0.985 151 D CA 0.463 54.308 54.000 -0.258 0.000 0.879 151 D CB 0.231 40.874 40.800 -0.261 0.000 0.919 151 D HN 0.368 nan 8.370 nan 0.000 0.526 152 E N 0.443 120.576 120.200 -0.111 0.000 2.150 152 E HA -0.068 4.282 4.350 0.000 0.000 0.193 152 E C 1.034 177.587 176.600 -0.078 0.000 0.985 152 E CA 0.738 57.090 56.400 -0.080 0.000 0.814 152 E CB 0.001 29.676 29.700 -0.042 0.000 0.752 152 E HN 0.371 nan 8.360 nan 0.000 0.466 153 Q N 0.353 120.103 119.800 -0.084 0.000 2.292 153 Q HA 0.061 4.401 4.340 0.000 0.000 0.247 153 Q C 0.660 176.577 176.000 -0.138 0.000 0.911 153 Q CA -0.463 55.295 55.803 -0.076 0.000 0.948 153 Q CB 0.096 28.820 28.738 -0.023 0.000 1.093 153 Q HN 0.172 nan 8.270 nan 0.000 0.428 154 L N 1.357 122.495 121.223 -0.142 0.000 1.995 154 L HA -0.285 4.055 4.340 0.000 0.000 0.241 154 L C 1.467 178.269 176.870 -0.114 0.000 1.004 154 L CA 2.692 57.442 54.840 -0.149 0.000 1.347 154 L CB -0.236 41.748 42.059 -0.124 0.000 1.174 154 L HN 0.643 nan 8.230 nan 0.000 0.570 155 E N -2.270 117.879 120.200 -0.086 0.000 4.280 155 E HA -0.225 4.125 4.350 0.000 0.000 0.363 155 E C -0.436 176.127 176.600 -0.061 0.000 0.588 155 E CA 1.109 57.471 56.400 -0.063 0.000 1.520 155 E CB -0.963 28.705 29.700 -0.054 0.000 1.861 155 E HN 0.716 nan 8.360 nan 0.000 0.402 156 E N 0.287 120.440 120.200 -0.078 0.000 2.343 156 E HA 0.305 4.656 4.350 0.000 0.000 0.288 156 E C -2.816 173.735 176.600 -0.083 0.000 0.907 156 E CA -1.723 54.637 56.400 -0.065 0.000 0.792 156 E CB 1.909 31.579 29.700 -0.051 0.000 1.275 156 E HN -0.054 nan 8.360 nan 0.000 0.402 157 P HA -0.116 nan 4.420 nan 0.000 0.259 157 P C 0.352 177.630 177.300 -0.038 0.000 1.163 157 P CA 0.028 63.089 63.100 -0.066 0.000 0.760 157 P CB 0.479 32.163 31.700 -0.028 0.000 0.762 158 L N 4.491 125.667 121.223 -0.078 0.000 2.201 158 L HA -0.017 4.323 4.340 0.000 0.000 0.212 158 L C 0.158 177.210 176.870 0.304 0.000 1.105 158 L CA 1.638 56.481 54.840 0.005 0.000 0.775 158 L CB -0.600 41.392 42.059 -0.111 0.000 0.913 158 L HN 0.248 nan 8.230 nan 0.000 0.440 159 Y N -0.255 120.029 120.300 -0.026 0.000 2.342 159 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 159 Y C 0.564 176.470 175.900 0.009 0.000 0.965 159 Y CA -1.745 56.365 58.100 0.016 0.000 1.159 159 Y CB 0.958 39.449 38.460 0.052 0.000 1.157 159 Y HN -0.119 nan 8.280 nan 0.000 0.486 160 S N 3.405 119.182 115.700 0.129 0.000 2.519 160 S HA 0.368 4.838 4.470 0.000 0.000 0.320 160 S C 1.222 175.864 174.600 0.070 0.000 1.179 160 S CA 0.779 59.020 58.200 0.069 0.000 1.173 160 S CB -0.928 62.291 63.200 0.033 0.000 1.224 160 S HN 1.119 nan 8.310 nan 0.000 0.542 161 G N 5.393 114.238 108.800 0.076 0.000 5.206 161 G HA2 -0.410 3.550 3.960 0.000 0.000 0.328 161 G HA3 -0.410 3.550 3.960 0.000 0.000 0.328 161 G C 0.355 175.327 174.900 0.121 0.000 1.382 161 G CA 0.591 45.734 45.100 0.071 0.000 0.994 161 G HN 0.799 nan 8.290 nan 0.000 0.800 162 D N 0.009 120.483 120.400 0.123 0.000 3.488 162 D HA -0.080 4.560 4.640 0.000 0.000 0.167 162 D C 0.815 177.290 176.300 0.293 0.000 1.091 162 D CA 2.823 56.939 54.000 0.192 0.000 0.905 162 D CB -0.761 40.206 40.800 0.279 0.000 0.481 162 D HN 1.405 nan 8.370 nan 0.000 0.457 163 F N -0.246 119.767 119.950 0.106 0.000 2.538 163 F HA 0.478 5.005 4.527 0.000 0.000 0.325 163 F C -0.199 175.640 175.800 0.066 0.000 1.066 163 F CA -0.692 57.343 58.000 0.059 0.000 0.946 163 F CB 1.607 40.622 39.000 0.026 0.000 1.199 163 F HN 0.689 nan 8.300 nan 0.000 0.473 164 D N 1.309 121.522 120.400 -0.313 0.000 9.405 164 D HA -0.210 4.430 4.640 0.000 0.000 0.351 164 D C -0.156 175.955 176.300 -0.315 0.000 2.893 164 D CA 1.136 54.871 54.000 -0.440 0.000 2.102 164 D CB -0.899 39.415 40.800 -0.809 0.000 1.141 164 D HN 1.030 nan 8.370 nan 0.000 1.146 165 A N -0.181 122.469 122.820 -0.284 0.000 1.999 165 A HA 0.643 4.963 4.320 0.000 0.000 0.200 165 A C 2.003 179.414 177.584 -0.288 0.000 1.363 165 A CA 1.111 53.013 52.037 -0.225 0.000 0.844 165 A CB -0.359 18.551 19.000 -0.150 0.000 0.954 165 A HN 1.413 nan 8.150 nan 0.000 0.481 166 A N 0.139 122.789 122.820 -0.284 0.000 2.307 166 A HA 0.420 4.740 4.320 0.000 0.000 0.218 166 A C -0.162 177.225 177.584 -0.329 0.000 1.228 166 A CA 0.355 52.233 52.037 -0.265 0.000 0.857 166 A CB -0.402 18.487 19.000 -0.186 0.000 0.897 166 A HN 0.462 nan 8.150 nan 0.000 0.495 167 D N -1.778 118.328 120.400 -0.489 0.000 10.226 167 D HA -0.173 4.467 4.640 0.000 0.000 0.359 167 D C -0.601 175.498 176.300 -0.334 0.000 2.990 167 D CA 1.186 54.853 54.000 -0.555 0.000 2.347 167 D CB -0.440 40.059 40.800 -0.503 0.000 1.140 167 D HN 0.290 nan 8.370 nan 0.000 1.059 168 L N 0.474 121.602 121.223 -0.159 0.000 2.504 168 L HA 0.244 4.585 4.340 0.000 0.000 0.265 168 L C -1.966 175.011 176.870 0.177 0.000 0.975 168 L CA -1.464 53.389 54.840 0.021 0.000 0.864 168 L CB 2.472 44.564 42.059 0.056 0.000 1.212 168 L HN 0.112 nan 8.230 nan 0.000 0.416 169 P HA 0.003 nan 4.420 nan 0.000 0.236 169 P C 0.750 178.188 177.300 0.230 0.000 1.177 169 P CA 0.557 63.733 63.100 0.128 0.000 0.773 169 P CB 0.539 32.239 31.700 -0.000 0.000 0.878 170 E N -1.743 118.568 120.200 0.185 0.000 2.107 170 E HA -0.167 4.183 4.350 0.000 0.000 0.191 170 E C 1.849 178.614 176.600 0.275 0.000 0.982 170 E CA 0.922 57.429 56.400 0.178 0.000 0.809 170 E CB -0.951 28.810 29.700 0.102 0.000 0.756 170 E HN 0.462 nan 8.360 nan 0.000 0.459 171 H N -1.254 117.937 119.070 0.202 0.000 2.422 171 H HA -0.170 4.386 4.556 0.000 0.000 0.298 171 H C 1.798 177.353 175.328 0.379 0.000 1.098 171 H CA 0.964 57.148 56.048 0.227 0.000 1.315 171 H CB -0.008 29.871 29.762 0.194 0.000 1.382 171 H HN 0.216 nan 8.280 nan 0.000 0.523 172 F N 1.837 122.015 119.950 0.380 0.000 2.075 172 F HA -0.224 4.303 4.527 0.000 0.000 0.297 172 F C 2.018 177.934 175.800 0.193 0.000 1.113 172 F CA 1.836 60.024 58.000 0.314 0.000 1.218 172 F CB -0.487 38.591 39.000 0.131 0.000 0.984 172 F HN 0.186 nan 8.300 nan 0.000 0.472 173 D N 0.486 120.908 120.400 0.037 0.000 2.092 173 D HA -0.216 4.424 4.640 0.000 0.000 0.193 173 D C 2.052 178.342 176.300 -0.016 0.000 0.994 173 D CA 1.931 55.886 54.000 -0.075 0.000 0.828 173 D CB -0.561 40.282 40.800 0.073 0.000 0.963 173 D HN 0.526 nan 8.370 nan 0.000 0.450 174 E N 0.380 120.644 120.200 0.106 0.000 2.097 174 E HA -0.202 4.148 4.350 0.000 0.000 0.196 174 E C 2.179 178.855 176.600 0.126 0.000 1.000 174 E CA 0.585 57.063 56.400 0.131 0.000 0.804 174 E CB -0.125 29.691 29.700 0.192 0.000 0.740 174 E HN 0.117 nan 8.360 nan 0.000 0.454 175 L N 1.295 122.614 121.223 0.161 0.000 2.005 175 L HA -0.138 4.202 4.340 0.000 0.000 0.207 175 L C 2.522 179.375 176.870 -0.028 0.000 1.072 175 L CA 1.767 56.683 54.840 0.126 0.000 0.744 175 L CB -0.454 41.733 42.059 0.213 0.000 0.895 175 L HN -0.052 nan 8.230 nan 0.000 0.433 176 R N -0.370 120.019 120.500 -0.185 0.000 2.094 176 R HA -0.281 4.059 4.340 0.000 0.000 0.239 176 R C 2.233 178.502 176.300 -0.051 0.000 1.137 176 R CA 1.988 57.988 56.100 -0.167 0.000 0.943 176 R CB -0.486 29.623 30.300 -0.319 0.000 0.850 176 R HN 0.470 nan 8.270 nan 0.000 0.433 177 E N 0.099 120.280 120.200 -0.032 0.000 2.086 177 E HA -0.198 4.152 4.350 0.000 0.000 0.200 177 E C 1.683 178.299 176.600 0.027 0.000 1.012 177 E CA 2.739 59.147 56.400 0.014 0.000 0.812 177 E CB -0.512 29.207 29.700 0.032 0.000 0.743 177 E HN 0.457 nan 8.360 nan 0.000 0.453 178 T N 1.062 115.641 114.554 0.042 0.000 2.622 178 T HA -0.160 4.190 4.350 0.000 0.000 0.266 178 T C 1.881 176.606 174.700 0.042 0.000 1.047 178 T CA 1.728 63.867 62.100 0.066 0.000 1.159 178 T CB -0.460 68.477 68.868 0.115 0.000 0.863 178 T HN 0.166 nan 8.240 nan 0.000 0.422 179 L N 0.577 121.797 121.223 -0.006 0.000 2.187 179 L HA -0.024 4.316 4.340 0.000 0.000 0.213 179 L C 1.612 178.464 176.870 -0.031 0.000 1.100 179 L CA 0.849 55.652 54.840 -0.062 0.000 0.765 179 L CB -0.702 41.279 42.059 -0.129 0.000 0.904 179 L HN 0.276 nan 8.230 nan 0.000 0.437 180 L N 1.208 122.427 121.223 -0.006 0.000 2.777 180 L HA 0.107 4.447 4.340 0.000 0.000 0.244 180 L C -0.538 176.339 176.870 0.011 0.000 1.235 180 L CA -0.027 54.814 54.840 0.002 0.000 1.062 180 L CB -0.890 41.176 42.059 0.012 0.000 1.340 180 L HN 0.362 nan 8.230 nan 0.000 0.439 181 D N -1.998 118.412 120.400 0.017 0.000 2.419 181 D HA 0.198 4.838 4.640 0.000 0.000 0.194 181 D C 0.201 176.523 176.300 0.037 0.000 1.096 181 D CA 0.194 54.209 54.000 0.024 0.000 0.821 181 D CB 0.279 41.094 40.800 0.025 0.000 3.027 181 D HN 0.138 nan 8.370 nan 0.000 0.479 182 G N 3.474 112.294 108.800 0.034 0.000 2.565 182 G HA2 -0.177 3.783 3.960 0.000 0.000 0.295 182 G HA3 -0.177 3.783 3.960 0.000 0.000 0.295 182 G C -0.072 174.866 174.900 0.064 0.000 1.165 182 G CA 1.880 47.006 45.100 0.043 0.000 0.977 182 G HN 1.995 nan 8.290 nan 0.000 0.546 183 D N -0.164 120.284 120.400 0.080 0.000 8.490 183 D HA -0.168 4.472 4.640 0.000 0.000 0.253 183 D C 0.355 176.728 176.300 0.122 0.000 2.226 183 D CA 0.987 55.058 54.000 0.118 0.000 1.970 183 D CB -0.485 40.442 40.800 0.211 0.000 0.935 183 D HN 1.022 nan 8.370 nan 0.000 0.677 184 I N 1.305 121.935 120.570 0.099 0.000 3.112 184 I HA -0.059 4.111 4.170 0.000 0.000 0.284 184 I C 1.784 177.987 176.117 0.144 0.000 1.227 184 I CA 0.530 61.876 61.300 0.077 0.000 1.369 184 I CB -0.653 37.355 38.000 0.013 0.000 1.376 184 I HN 0.805 nan 8.210 nan 0.000 0.608 185 E N 1.134 121.394 120.200 0.100 0.000 2.586 185 E HA -0.224 4.126 4.350 0.000 0.000 0.259 185 E C -0.858 175.809 176.600 0.112 0.000 1.107 185 E CA 0.330 56.798 56.400 0.113 0.000 0.754 185 E CB -0.805 28.988 29.700 0.155 0.000 1.335 185 E HN 0.398 nan 8.360 nan 0.000 0.411 186 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 0.040 0.000 0.813 186 L CB 0.000 42.078 42.059 0.031 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502