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 1j0b_1_R DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 H N 4.874 123.957 119.070 0.021 0.000 2.790 2 H HA 0.296 4.855 4.556 0.005 0.000 0.358 2 H C -1.785 173.568 175.328 0.041 0.000 1.103 2 H CA -0.508 55.549 56.048 0.015 0.000 1.426 2 H CB 1.117 30.894 29.762 0.024 0.000 1.424 2 H HN 0.429 nan 8.280 nan 0.000 0.599 3 P HA -0.145 nan 4.420 nan 0.000 0.218 3 P C 1.313 178.764 177.300 0.251 0.000 1.146 3 P CA 1.740 64.827 63.100 -0.022 0.000 0.813 3 P CB 0.230 31.819 31.700 -0.185 0.000 0.778 4 K N -0.543 120.154 120.400 0.495 0.000 2.067 4 K HA -0.034 4.288 4.320 0.004 0.000 0.203 4 K C 1.957 178.685 176.600 0.212 0.000 1.048 4 K CA 0.790 57.254 56.287 0.295 0.000 0.954 4 K CB -0.227 32.395 32.500 0.203 0.000 0.737 4 K HN -0.085 nan 8.250 nan 0.000 0.444 5 I N 1.238 121.934 120.570 0.211 0.000 2.099 5 I HA -0.298 3.874 4.170 0.004 0.000 0.239 5 I C 2.252 178.467 176.117 0.163 0.000 1.066 5 I CA 1.340 62.717 61.300 0.127 0.000 1.324 5 I CB -1.345 36.724 38.000 0.115 0.000 1.037 5 I HN 0.146 nan 8.210 nan 0.000 0.401 6 F N 2.141 122.139 119.950 0.080 0.000 2.052 6 F HA -0.376 4.152 4.527 0.000 0.000 0.297 6 F C 2.708 178.554 175.800 0.077 0.000 1.166 6 F CA 2.453 60.496 58.000 0.072 0.000 1.218 6 F CB -0.808 38.229 39.000 0.061 0.000 0.943 6 F HN 0.101 nan 8.300 nan 0.000 0.521 7 A N 0.313 123.220 122.820 0.146 0.000 1.958 7 A HA -0.233 4.089 4.320 0.004 0.000 0.221 7 A C 2.388 179.976 177.584 0.008 0.000 1.178 7 A CA 2.151 54.205 52.037 0.029 0.000 0.642 7 A CB -1.347 17.738 19.000 0.142 0.000 0.816 7 A HN 0.600 nan 8.150 nan 0.000 0.453 8 L N -1.488 119.762 121.223 0.045 0.000 2.093 8 L HA -0.083 4.259 4.340 0.004 0.000 0.208 8 L C 1.847 178.728 176.870 0.019 0.000 1.085 8 L CA 1.055 55.919 54.840 0.040 0.000 0.755 8 L CB -0.214 41.855 42.059 0.017 0.000 0.904 8 L HN 0.373 nan 8.230 nan 0.000 0.435 9 L N -1.106 120.096 121.223 -0.036 0.000 2.728 9 L HA 0.207 4.549 4.340 0.004 0.000 0.238 9 L C 1.932 178.850 176.870 0.080 0.000 1.143 9 L CA -0.248 54.559 54.840 -0.056 0.000 0.937 9 L CB 0.056 42.069 42.059 -0.075 0.000 1.225 9 L HN 0.053 nan 8.230 nan 0.000 0.507 10 A N 0.779 123.571 122.820 -0.047 0.000 2.235 10 A HA -0.085 4.237 4.320 0.004 0.000 0.208 10 A C 1.979 179.553 177.584 -0.017 0.000 1.172 10 A CA 0.792 52.715 52.037 -0.190 0.000 0.786 10 A CB -0.279 18.426 19.000 -0.492 0.000 0.804 10 A HN 0.531 nan 8.150 nan 0.000 0.479 11 K N -2.190 118.320 120.400 0.183 0.000 2.412 11 K HA 0.293 4.615 4.320 0.004 0.000 0.202 11 K C -0.757 175.872 176.600 0.048 0.000 1.102 11 K CA -0.418 55.913 56.287 0.073 0.000 1.027 11 K CB 0.132 32.621 32.500 -0.019 0.000 0.931 11 K HN 0.114 nan 8.250 nan 0.000 0.557 12 F N 4.279 124.248 119.950 0.032 0.000 2.410 12 F HA 0.342 4.870 4.527 0.002 0.000 0.348 12 F C -1.910 173.900 175.800 0.015 0.000 1.106 12 F CA -3.015 55.033 58.000 0.079 0.000 1.163 12 F CB 0.508 39.635 39.000 0.212 0.000 1.129 12 F HN -0.037 nan 8.300 nan 0.000 0.516 13 P HA 0.225 nan 4.420 nan 0.000 0.271 13 P C -1.057 176.175 177.300 -0.114 0.000 1.216 13 P CA -0.470 62.623 63.100 -0.011 0.000 0.771 13 P CB 1.058 32.743 31.700 -0.025 0.000 0.864 14 R N 1.559 121.918 120.500 -0.236 0.000 2.533 14 R HA 0.511 4.853 4.340 0.004 0.000 0.288 14 R C -1.420 174.733 176.300 -0.245 0.000 1.039 14 R CA -0.938 54.913 56.100 -0.415 0.000 0.909 14 R CB 0.998 30.759 30.300 -0.898 0.000 1.195 14 R HN 0.102 nan 8.270 nan 0.000 0.438 15 V N 2.955 122.756 119.914 -0.189 0.000 2.686 15 V HA 0.104 4.227 4.120 0.004 0.000 0.295 15 V C 0.383 176.409 176.094 -0.113 0.000 1.055 15 V CA -0.225 62.003 62.300 -0.121 0.000 1.050 15 V CB 1.268 33.036 31.823 -0.093 0.000 0.984 15 V HN 0.809 nan 8.190 nan 0.000 0.482 16 E N 4.312 124.466 120.200 -0.077 0.000 1.924 16 E HA 0.154 4.506 4.350 0.004 0.000 0.261 16 E C -0.098 176.484 176.600 -0.030 0.000 1.088 16 E CA -0.443 55.927 56.400 -0.051 0.000 0.909 16 E CB 0.652 30.332 29.700 -0.032 0.000 1.112 16 E HN 0.417 nan 8.360 nan 0.000 0.425 17 L N 1.515 122.721 121.223 -0.028 0.000 2.130 17 L HA 0.139 4.481 4.340 0.004 0.000 0.200 17 L C 1.047 177.929 176.870 0.020 0.000 1.075 17 L CA 0.854 55.686 54.840 -0.013 0.000 0.768 17 L CB -0.417 41.628 42.059 -0.022 0.000 0.933 17 L HN 0.502 nan 8.230 nan 0.000 0.451 18 I N 3.256 123.847 120.570 0.035 0.000 2.505 18 I HA -0.007 4.166 4.170 0.004 0.000 0.287 18 I C -0.802 175.396 176.117 0.134 0.000 1.104 18 I CA -0.704 60.653 61.300 0.095 0.000 1.387 18 I CB 0.579 38.612 38.000 0.055 0.000 1.404 18 I HN 0.123 nan 8.210 nan 0.000 0.528 19 P HA -0.031 nan 4.420 nan 0.000 0.231 19 P C -0.470 176.997 177.300 0.279 0.000 1.168 19 P CA 1.034 64.231 63.100 0.161 0.000 0.779 19 P CB 0.298 32.023 31.700 0.042 0.000 0.844 20 W N -0.307 120.982 121.300 -0.017 0.000 3.018 20 W HA 0.553 5.214 4.660 0.003 0.000 0.382 20 W C -1.013 175.498 176.519 -0.014 0.000 1.161 20 W CA -1.430 55.907 57.345 -0.013 0.000 1.144 20 W CB -0.033 29.420 29.460 -0.010 0.000 1.499 20 W HN -0.332 nan 8.180 nan 0.000 0.596 21 E N 1.118 121.285 120.200 -0.054 0.000 2.301 21 E HA 0.335 4.687 4.350 0.004 0.000 0.275 21 E C 0.003 176.189 176.600 -0.691 0.000 1.030 21 E CA -0.422 55.818 56.400 -0.266 0.000 0.852 21 E CB 1.516 31.142 29.700 -0.124 0.000 1.060 21 E HN 0.304 nan 8.360 nan 0.000 0.401 22 T N 0.892 115.076 114.554 -0.616 0.000 2.723 22 T HA 0.236 4.588 4.350 0.004 0.000 0.297 22 T C -2.196 172.234 174.700 -0.450 0.000 0.925 22 T CA -2.056 59.602 62.100 -0.737 0.000 1.030 22 T CB 0.593 69.176 68.868 -0.476 0.000 0.905 22 T HN 0.174 nan 8.240 nan 0.000 0.502 23 P HA 0.044 nan 4.420 nan 0.000 0.264 23 P C -0.187 177.066 177.300 -0.079 0.000 1.173 23 P CA 0.015 63.004 63.100 -0.185 0.000 0.761 23 P CB 0.682 32.316 31.700 -0.109 0.000 0.794 24 I N 2.282 122.850 120.570 -0.004 0.000 2.924 24 I HA 0.340 4.512 4.170 0.004 0.000 0.316 24 I C 0.852 177.046 176.117 0.129 0.000 1.014 24 I CA -0.681 60.660 61.300 0.069 0.000 1.106 24 I CB 1.254 39.311 38.000 0.095 0.000 1.311 24 I HN 0.402 nan 8.210 nan 0.000 0.502 25 Q N 1.211 121.146 119.800 0.225 0.000 2.630 25 Q HA 0.363 4.705 4.340 0.004 0.000 0.295 25 Q C -1.784 174.500 176.000 0.474 0.000 0.944 25 Q CA -0.811 55.160 55.803 0.280 0.000 0.766 25 Q CB 2.743 31.592 28.738 0.185 0.000 1.471 25 Q HN 0.491 nan 8.270 nan 0.000 0.416 26 Y N 0.647 121.118 120.300 0.285 0.000 2.420 26 Y HA 0.588 5.140 4.550 0.003 0.000 0.334 26 Y C -1.275 174.657 175.900 0.055 0.000 1.094 26 Y CA -0.859 57.349 58.100 0.182 0.000 1.126 26 Y CB 1.066 39.646 38.460 0.199 0.000 1.217 26 Y HN 0.494 nan 8.280 nan 0.000 0.462 27 L N 8.162 128.973 121.223 -0.687 0.000 2.426 27 L HA 0.328 4.670 4.340 0.004 0.000 0.255 27 L C -2.072 174.519 176.870 -0.465 0.000 1.080 27 L CA -1.730 52.881 54.840 -0.382 0.000 0.960 27 L CB 0.953 42.863 42.059 -0.248 0.000 1.326 27 L HN 0.576 nan 8.230 nan 0.000 0.441 28 P HA -0.172 nan 4.420 nan 0.000 0.218 28 P C 0.666 178.011 177.300 0.075 0.000 1.146 28 P CA 1.393 64.621 63.100 0.213 0.000 0.820 28 P CB 0.283 32.131 31.700 0.246 0.000 0.778 29 N N -1.754 116.951 118.700 0.008 0.000 2.511 29 N HA 0.030 4.772 4.740 0.004 0.000 0.190 29 N C 1.574 177.076 175.510 -0.014 0.000 1.037 29 N CA 0.584 53.640 53.050 0.010 0.000 0.895 29 N CB -0.806 37.692 38.487 0.019 0.000 1.149 29 N HN -0.031 nan 8.380 nan 0.000 0.437 30 I N 1.464 122.021 120.570 -0.023 0.000 2.264 30 I HA -0.131 4.041 4.170 0.004 0.000 0.248 30 I C 1.824 177.897 176.117 -0.074 0.000 1.111 30 I CA 1.121 62.416 61.300 -0.008 0.000 1.382 30 I CB -1.273 36.782 38.000 0.092 0.000 1.060 30 I HN 0.004 nan 8.210 nan 0.000 0.418 31 S N 0.092 115.703 115.700 -0.149 0.000 2.402 31 S HA -0.100 4.373 4.470 0.004 0.000 0.229 31 S C 2.086 176.651 174.600 -0.060 0.000 1.021 31 S CA 0.761 58.855 58.200 -0.177 0.000 0.974 31 S CB -0.079 62.898 63.200 -0.373 0.000 0.800 31 S HN 0.383 nan 8.310 nan 0.000 0.484 32 R N 0.958 121.444 120.500 -0.024 0.000 2.075 32 R HA -0.082 4.260 4.340 0.004 0.000 0.230 32 R C 2.118 178.414 176.300 -0.007 0.000 1.140 32 R CA 1.518 57.623 56.100 0.009 0.000 0.928 32 R CB -0.302 30.012 30.300 0.024 0.000 0.834 32 R HN 0.457 nan 8.270 nan 0.000 0.429 33 E N 0.409 120.600 120.200 -0.015 0.000 1.949 33 E HA -0.197 4.156 4.350 0.004 0.000 0.205 33 E C 1.964 178.540 176.600 -0.039 0.000 0.957 33 E CA 1.327 57.714 56.400 -0.022 0.000 0.886 33 E CB -0.306 29.381 29.700 -0.022 0.000 0.824 33 E HN 0.170 nan 8.360 nan 0.000 0.555 34 I N -0.174 120.358 120.570 -0.064 0.000 3.128 34 I HA -0.434 3.738 4.170 0.004 0.000 0.208 34 I C 1.527 177.602 176.117 -0.069 0.000 0.807 34 I CA 1.876 63.121 61.300 -0.091 0.000 1.159 34 I CB -0.751 37.170 38.000 -0.131 0.000 0.912 34 I HN 0.727 nan 8.210 nan 0.000 0.348 35 G N 0.252 109.022 108.800 -0.051 0.000 2.173 35 G HA2 0.176 4.138 3.960 0.004 0.000 0.174 35 G HA3 0.176 4.138 3.960 0.004 0.000 0.174 35 G C -0.210 174.675 174.900 -0.025 0.000 1.025 35 G CA 0.120 45.203 45.100 -0.029 0.000 0.706 35 G HN 1.188 nan 8.290 nan 0.000 0.499 36 A N -0.899 121.899 122.820 -0.036 0.000 2.581 36 A HA 0.741 5.063 4.320 0.004 0.000 0.290 36 A C -1.538 176.018 177.584 -0.046 0.000 1.119 36 A CA -0.512 51.512 52.037 -0.022 0.000 0.670 36 A CB 0.974 19.953 19.000 -0.037 0.000 1.280 36 A HN 0.119 nan 8.150 nan 0.000 0.425 37 D N 1.211 121.603 120.400 -0.014 0.000 2.456 37 D HA 0.379 5.021 4.640 0.004 0.000 0.219 37 D C -0.589 175.553 176.300 -0.263 0.000 1.126 37 D CA 0.299 54.230 54.000 -0.116 0.000 0.890 37 D CB 1.385 42.248 40.800 0.105 0.000 1.025 37 D HN 0.350 nan 8.370 nan 0.000 0.511 38 V N 4.349 124.029 119.914 -0.391 0.000 2.385 38 V HA 0.292 4.414 4.120 0.004 0.000 0.269 38 V C -1.172 174.702 176.094 -0.367 0.000 1.043 38 V CA -0.285 61.864 62.300 -0.251 0.000 0.906 38 V CB -0.067 31.686 31.823 -0.116 0.000 0.995 38 V HN 0.361 nan 8.190 nan 0.000 0.467 39 Y N 6.219 126.540 120.300 0.035 0.000 2.335 39 Y HA 0.529 5.081 4.550 0.004 0.000 0.338 39 Y C 0.273 176.193 175.900 0.033 0.000 0.977 39 Y CA -0.478 57.670 58.100 0.080 0.000 1.114 39 Y CB 1.915 40.525 38.460 0.250 0.000 1.182 39 Y HN 0.603 nan 8.280 nan 0.000 0.463 40 I N 4.368 125.068 120.570 0.216 0.000 2.392 40 I HA 0.340 4.513 4.170 0.004 0.000 0.295 40 I C -0.773 175.398 176.117 0.090 0.000 0.985 40 I CA -0.788 60.604 61.300 0.153 0.000 1.221 40 I CB 0.908 38.997 38.000 0.149 0.000 1.366 40 I HN 0.551 nan 8.210 nan 0.000 0.467 41 K N 6.955 127.356 120.400 0.002 0.000 2.293 41 K HA 0.376 4.698 4.320 0.004 0.000 0.267 41 K C -0.439 176.130 176.600 -0.052 0.000 1.010 41 K CA -0.778 55.490 56.287 -0.033 0.000 0.875 41 K CB 0.768 33.231 32.500 -0.061 0.000 1.106 41 K HN 0.498 nan 8.250 nan 0.000 0.450 42 R N 3.379 123.842 120.500 -0.063 0.000 4.576 42 R HA 0.010 4.352 4.340 0.004 0.000 0.185 42 R C -0.466 175.746 176.300 -0.146 0.000 1.837 42 R CA 0.052 56.100 56.100 -0.088 0.000 1.520 42 R CB -0.561 29.693 30.300 -0.077 0.000 1.403 42 R HN 0.641 nan 8.270 nan 0.000 0.831 43 D N 0.839 121.170 120.400 -0.115 0.000 2.363 43 D HA -0.084 4.558 4.640 0.004 0.000 0.226 43 D C 0.848 177.082 176.300 -0.110 0.000 1.020 43 D CA 0.647 54.589 54.000 -0.095 0.000 0.892 43 D CB 0.307 41.104 40.800 -0.005 0.000 0.900 43 D HN 0.385 nan 8.370 nan 0.000 0.531 44 D N -0.484 119.767 120.400 -0.249 0.000 2.340 44 D HA -0.071 4.571 4.640 0.004 0.000 0.220 44 D C 0.867 177.072 176.300 -0.158 0.000 1.039 44 D CA 0.112 53.902 54.000 -0.350 0.000 0.866 44 D CB -0.105 40.042 40.800 -1.088 0.000 0.913 44 D HN 0.260 nan 8.370 nan 0.000 0.523 45 L N 1.423 122.594 121.223 -0.088 0.000 3.141 45 L HA 0.237 4.580 4.340 0.004 0.000 0.263 45 L C 1.357 178.300 176.870 0.121 0.000 1.312 45 L CA -0.195 54.676 54.840 0.052 0.000 1.012 45 L CB 0.477 42.604 42.059 0.113 0.000 1.408 45 L HN -0.093 nan 8.230 nan 0.000 0.559 46 T N -3.603 110.986 114.554 0.057 0.000 2.951 46 T HA 0.160 4.513 4.350 0.004 0.000 0.268 46 T C 1.519 176.321 174.700 0.170 0.000 1.073 46 T CA 1.028 63.174 62.100 0.077 0.000 1.134 46 T CB 0.495 69.374 68.868 0.019 0.000 0.884 46 T HN 0.567 nan 8.240 nan 0.000 0.479 47 G N 1.397 110.279 108.800 0.135 0.000 3.141 47 G HA2 -0.177 3.785 3.960 0.004 0.000 0.205 47 G HA3 -0.177 3.785 3.960 0.004 0.000 0.205 47 G C -0.086 174.839 174.900 0.041 0.000 1.924 47 G CA -0.283 44.881 45.100 0.107 0.000 1.573 47 G HN 0.670 nan 8.290 nan 0.000 0.591 48 L N 3.165 124.397 121.223 0.014 0.000 2.742 48 L HA 0.419 4.761 4.340 0.004 0.000 0.275 48 L C 1.478 178.317 176.870 -0.053 0.000 1.141 48 L CA 1.864 56.685 54.840 -0.031 0.000 0.987 48 L CB -0.475 41.552 42.059 -0.053 0.000 1.319 48 L HN 2.175 nan 8.230 nan 0.000 0.478 49 G N 4.079 112.858 108.800 -0.036 0.000 2.520 49 G HA2 -0.329 3.633 3.960 0.004 0.000 0.248 49 G HA3 -0.329 3.633 3.960 0.004 0.000 0.248 49 G C 0.396 175.342 174.900 0.076 0.000 1.161 49 G CA 0.114 45.211 45.100 -0.006 0.000 0.946 49 G HN 1.009 nan 8.290 nan 0.000 0.565 50 I N 0.569 121.215 120.570 0.127 0.000 3.810 50 I HA 0.518 4.691 4.170 0.004 0.000 0.322 50 I C 1.338 177.505 176.117 0.082 0.000 1.288 50 I CA 0.725 62.104 61.300 0.131 0.000 1.143 50 I CB -0.833 37.283 38.000 0.195 0.000 1.012 50 I HN 2.208 nan 8.210 nan 0.000 0.423 51 G N 1.571 110.403 108.800 0.053 0.000 2.601 51 G HA2 0.116 4.078 3.960 0.004 0.000 0.261 51 G HA3 0.116 4.078 3.960 0.004 0.000 0.261 51 G C 0.222 175.141 174.900 0.031 0.000 1.289 51 G CA 0.002 45.120 45.100 0.031 0.000 0.920 51 G HN 1.663 nan 8.290 nan 0.000 0.571 52 G N -2.075 106.733 108.800 0.015 0.000 2.362 52 G HA2 0.357 4.319 3.960 0.004 0.000 0.517 52 G HA3 0.357 4.319 3.960 0.004 0.000 0.517 52 G C 0.475 175.421 174.900 0.076 0.000 1.256 52 G CA 0.686 45.808 45.100 0.037 0.000 1.027 52 G HN 2.128 nan 8.290 nan 0.000 0.491 53 N N -0.150 118.620 118.700 0.117 0.000 2.409 53 N HA 0.018 4.760 4.740 0.004 0.000 0.174 53 N C 1.638 177.301 175.510 0.254 0.000 1.037 53 N CA 1.173 54.391 53.050 0.280 0.000 0.898 53 N CB -0.136 38.453 38.487 0.170 0.000 1.010 53 N HN 0.417 nan 8.380 nan 0.000 0.445 54 K N 1.299 121.773 120.400 0.124 0.000 2.032 54 K HA -0.030 4.292 4.320 0.004 0.000 0.209 54 K C 1.825 178.465 176.600 0.068 0.000 1.048 54 K CA 0.687 57.031 56.287 0.095 0.000 0.927 54 K CB -0.674 31.843 32.500 0.027 0.000 0.712 54 K HN 0.209 nan 8.250 nan 0.000 0.441 55 I N 1.119 121.712 120.570 0.038 0.000 2.623 55 I HA -0.236 3.936 4.170 0.004 0.000 0.261 55 I C 2.245 178.380 176.117 0.030 0.000 1.204 55 I CA 1.227 62.535 61.300 0.013 0.000 1.444 55 I CB -0.323 37.678 38.000 0.003 0.000 1.094 55 I HN 0.110 nan 8.210 nan 0.000 0.451 56 R N 0.303 120.837 120.500 0.057 0.000 2.100 56 R HA 0.016 4.358 4.340 0.004 0.000 0.220 56 R C 2.024 178.396 176.300 0.120 0.000 1.091 56 R CA 0.699 56.813 56.100 0.023 0.000 0.986 56 R CB -0.080 30.122 30.300 -0.163 0.000 0.888 56 R HN 0.352 nan 8.270 nan 0.000 0.444 57 K N 0.241 120.741 120.400 0.167 0.000 2.296 57 K HA -0.006 4.316 4.320 0.004 0.000 0.200 57 K C 1.482 178.186 176.600 0.174 0.000 1.048 57 K CA 0.472 56.873 56.287 0.190 0.000 0.966 57 K CB 0.130 32.739 32.500 0.181 0.000 0.754 57 K HN -0.005 nan 8.250 nan 0.000 0.466 58 L N 1.898 123.185 121.223 0.106 0.000 2.376 58 L HA -0.060 4.282 4.340 0.004 0.000 0.219 58 L C 1.768 178.665 176.870 0.044 0.000 1.133 58 L CA 1.539 56.415 54.840 0.060 0.000 0.816 58 L CB -0.574 41.484 42.059 -0.003 0.000 0.933 58 L HN 0.180 nan 8.230 nan 0.000 0.449 59 E N -1.970 118.263 120.200 0.055 0.000 2.285 59 E HA -0.165 4.187 4.350 0.004 0.000 0.194 59 E C 1.533 178.057 176.600 -0.127 0.000 0.997 59 E CA 0.903 57.273 56.400 -0.050 0.000 0.845 59 E CB 0.071 29.722 29.700 -0.081 0.000 0.782 59 E HN 0.493 nan 8.360 nan 0.000 0.491 60 Y N -0.121 120.194 120.300 0.024 0.000 2.524 60 Y HA 0.087 4.639 4.550 0.003 0.000 0.270 60 Y C 1.914 177.855 175.900 0.069 0.000 1.094 60 Y CA 0.102 58.231 58.100 0.047 0.000 1.276 60 Y CB 0.268 38.756 38.460 0.047 0.000 1.130 60 Y HN -0.071 nan 8.280 nan 0.000 0.536 61 L N -0.628 120.723 121.223 0.213 0.000 1.982 61 L HA -0.184 4.158 4.340 0.004 0.000 0.206 61 L C 1.998 178.898 176.870 0.052 0.000 1.078 61 L CA 1.301 56.264 54.840 0.205 0.000 0.749 61 L CB -0.785 41.401 42.059 0.211 0.000 0.894 61 L HN 0.145 nan 8.230 nan 0.000 0.436 62 L N -0.228 120.997 121.223 0.004 0.000 2.261 62 L HA -0.142 4.200 4.340 0.004 0.000 0.216 62 L C 2.370 179.166 176.870 -0.122 0.000 1.114 62 L CA 0.996 55.784 54.840 -0.086 0.000 0.777 62 L CB -0.896 41.128 42.059 -0.058 0.000 0.910 62 L HN 0.387 nan 8.230 nan 0.000 0.440 63 G N -0.998 107.750 108.800 -0.086 0.000 2.551 63 G HA2 -0.214 3.748 3.960 0.004 0.000 0.216 63 G HA3 -0.214 3.748 3.960 0.004 0.000 0.216 63 G C 1.143 175.992 174.900 -0.085 0.000 1.137 63 G CA 0.584 45.624 45.100 -0.100 0.000 0.798 63 G HN 0.337 nan 8.290 nan 0.000 0.536 64 D N 0.390 120.746 120.400 -0.074 0.000 2.197 64 D HA 0.179 4.821 4.640 0.004 0.000 0.212 64 D C 2.667 178.802 176.300 -0.275 0.000 0.963 64 D CA 1.081 55.044 54.000 -0.062 0.000 0.864 64 D CB -0.134 40.733 40.800 0.110 0.000 1.009 64 D HN 0.142 nan 8.370 nan 0.000 0.479 65 A N 0.824 123.261 122.820 -0.638 0.000 1.834 65 A HA -0.157 4.165 4.320 0.004 0.000 0.216 65 A C 2.376 179.750 177.584 -0.350 0.000 1.203 65 A CA 1.523 53.041 52.037 -0.865 0.000 0.621 65 A CB -1.271 17.149 19.000 -0.967 0.000 0.841 65 A HN 0.354 nan 8.150 nan 0.000 0.446 66 L N -0.492 120.587 121.223 -0.241 0.000 2.089 66 L HA -0.258 4.084 4.340 0.004 0.000 0.213 66 L C 2.905 179.710 176.870 -0.108 0.000 1.079 66 L CA 1.627 56.384 54.840 -0.138 0.000 0.758 66 L CB -0.567 41.427 42.059 -0.109 0.000 0.891 66 L HN 0.468 nan 8.230 nan 0.000 0.433 67 S N -0.319 115.314 115.700 -0.112 0.000 2.359 67 S HA -0.193 4.279 4.470 0.004 0.000 0.224 67 S C 1.844 176.410 174.600 -0.057 0.000 1.035 67 S CA 1.531 59.687 58.200 -0.074 0.000 1.018 67 S CB -0.010 63.154 63.200 -0.061 0.000 0.876 67 S HN 0.405 nan 8.310 nan 0.000 0.448 68 K N -0.269 120.092 120.400 -0.064 0.000 2.418 68 K HA 0.208 4.530 4.320 0.004 0.000 0.195 68 K C 0.939 177.529 176.600 -0.018 0.000 1.035 68 K CA 0.551 56.825 56.287 -0.023 0.000 1.003 68 K CB 0.216 32.728 32.500 0.020 0.000 0.793 68 K HN 0.425 nan 8.250 nan 0.000 0.494 69 G N 1.215 109.990 108.800 -0.041 0.000 2.288 69 G HA2 -0.160 3.802 3.960 0.004 0.000 0.205 69 G HA3 -0.160 3.802 3.960 0.004 0.000 0.205 69 G C -0.148 174.745 174.900 -0.012 0.000 1.071 69 G CA -0.161 44.924 45.100 -0.025 0.000 0.788 69 G HN 0.390 nan 8.290 nan 0.000 0.491 70 A N 0.174 122.975 122.820 -0.032 0.000 2.293 70 A HA 0.738 5.060 4.320 0.004 0.000 0.302 70 A C 1.016 178.597 177.584 -0.005 0.000 1.119 70 A CA 0.412 52.451 52.037 0.003 0.000 0.823 70 A CB 0.698 19.703 19.000 0.007 0.000 1.097 70 A HN 0.846 nan 8.150 nan 0.000 0.491 71 D N 0.324 120.736 120.400 0.019 0.000 2.520 71 D HA 0.140 4.783 4.640 0.004 0.000 0.223 71 D C -0.564 175.750 176.300 0.024 0.000 1.186 71 D CA 0.203 54.210 54.000 0.011 0.000 0.821 71 D CB 0.514 41.320 40.800 0.010 0.000 1.072 71 D HN 0.425 nan 8.370 nan 0.000 0.518 72 V N 1.088 121.029 119.914 0.044 0.000 2.777 72 V HA 0.429 4.551 4.120 0.004 0.000 0.306 72 V C -1.479 174.668 176.094 0.089 0.000 1.112 72 V CA -0.585 61.749 62.300 0.056 0.000 0.917 72 V CB 2.007 33.862 31.823 0.054 0.000 1.018 72 V HN 0.008 nan 8.190 nan 0.000 0.426 73 V N 7.120 127.087 119.914 0.089 0.000 2.581 73 V HA 0.665 4.787 4.120 0.004 0.000 0.303 73 V C -0.338 175.823 176.094 0.113 0.000 1.041 73 V CA -0.632 61.744 62.300 0.126 0.000 0.907 73 V CB 1.690 33.582 31.823 0.115 0.000 0.994 73 V HN 0.735 nan 8.190 nan 0.000 0.442 74 I N 2.684 123.328 120.570 0.124 0.000 2.466 74 I HA 0.632 4.804 4.170 0.004 0.000 0.289 74 I C -0.088 176.106 176.117 0.128 0.000 1.026 74 I CA 0.003 61.370 61.300 0.112 0.000 1.078 74 I CB 2.195 40.249 38.000 0.090 0.000 1.249 74 I HN 0.720 nan 8.210 nan 0.000 0.429 75 T N 5.190 119.836 114.554 0.154 0.000 2.896 75 T HA 0.773 5.125 4.350 0.004 0.000 0.297 75 T C -0.801 174.029 174.700 0.217 0.000 1.108 75 T CA -0.487 61.738 62.100 0.209 0.000 1.004 75 T CB 1.665 70.695 68.868 0.270 0.000 1.159 75 T HN 0.454 nan 8.240 nan 0.000 0.499 76 V N 0.657 120.702 119.914 0.219 0.000 3.240 76 V HA 1.115 5.237 4.120 0.004 0.000 0.306 76 V C 0.296 176.553 176.094 0.273 0.000 1.227 76 V CA 0.301 62.739 62.300 0.230 0.000 1.047 76 V CB 1.059 33.011 31.823 0.215 0.000 1.203 76 V HN 1.584 nan 8.190 nan 0.000 0.471 77 G N -1.067 107.960 108.800 0.379 0.000 2.357 77 G HA2 0.581 4.543 3.960 0.004 0.000 0.289 77 G HA3 0.581 4.543 3.960 0.004 0.000 0.289 77 G C -0.313 174.812 174.900 0.375 0.000 1.302 77 G CA -0.093 45.323 45.100 0.527 0.000 0.936 77 G HN 2.025 nan 8.290 nan 0.000 0.513 78 A N -1.095 121.953 122.820 0.380 0.000 2.327 78 A HA 0.633 4.955 4.320 0.004 0.000 0.255 78 A C 1.678 179.277 177.584 0.024 0.000 1.099 78 A CA 0.631 52.687 52.037 0.033 0.000 0.801 78 A CB 0.970 19.761 19.000 -0.350 0.000 1.062 78 A HN 1.930 nan 8.150 nan 0.000 0.496 79 V N 1.082 121.042 119.914 0.077 0.000 3.444 79 V HA -0.060 4.062 4.120 0.004 0.000 0.271 79 V C 1.323 177.612 176.094 0.324 0.000 1.188 79 V CA 2.035 64.448 62.300 0.188 0.000 1.168 79 V CB -1.251 30.601 31.823 0.048 0.000 0.810 79 V HN 0.972 nan 8.190 nan 0.000 0.500 80 H N -2.778 116.483 119.070 0.319 0.000 2.785 80 H HA 0.292 4.851 4.556 0.004 0.000 0.268 80 H C 0.922 176.473 175.328 0.371 0.000 1.153 80 H CA 0.025 56.286 56.048 0.355 0.000 1.111 80 H CB -0.059 29.857 29.762 0.257 0.000 1.633 80 H HN 0.278 nan 8.280 nan 0.000 0.576 81 S N 1.947 117.673 115.700 0.043 0.000 2.611 81 S HA -0.038 4.434 4.470 0.004 0.000 0.317 81 S C 1.064 175.844 174.600 0.300 0.000 1.208 81 S CA -0.102 58.214 58.200 0.193 0.000 1.217 81 S CB -0.505 62.845 63.200 0.251 0.000 1.085 81 S HN 0.548 nan 8.310 nan 0.000 0.529 82 N N 3.250 122.136 118.700 0.310 0.000 2.049 82 N HA -0.271 4.472 4.740 0.004 0.000 0.198 82 N C 1.872 177.542 175.510 0.267 0.000 1.030 82 N CA 1.547 54.766 53.050 0.283 0.000 0.870 82 N CB -0.427 38.164 38.487 0.173 0.000 1.045 82 N HN 0.755 nan 8.380 nan 0.000 0.434 83 H N 1.406 120.540 119.070 0.108 0.000 2.292 83 H HA -0.225 4.333 4.556 0.004 0.000 0.292 83 H C 1.938 177.331 175.328 0.109 0.000 1.100 83 H CA 2.261 58.356 56.048 0.078 0.000 1.238 83 H CB -0.359 29.431 29.762 0.047 0.000 1.355 83 H HN 0.299 nan 8.280 nan 0.000 0.484 84 A N 1.059 124.073 122.820 0.322 0.000 1.865 84 A HA -0.206 4.116 4.320 0.004 0.000 0.217 84 A C 2.498 180.185 177.584 0.172 0.000 1.191 84 A CA 1.660 53.846 52.037 0.249 0.000 0.623 84 A CB -1.370 17.819 19.000 0.316 0.000 0.826 84 A HN 0.520 nan 8.150 nan 0.000 0.444 85 F N 1.481 121.477 119.950 0.077 0.000 2.011 85 F HA -0.219 4.310 4.527 0.004 0.000 0.296 85 F C 2.273 178.073 175.800 0.000 0.000 1.144 85 F CA 2.285 60.308 58.000 0.039 0.000 1.185 85 F CB -0.999 38.035 39.000 0.057 0.000 0.961 85 F HN 0.039 nan 8.300 nan 0.000 0.485 86 V N -0.345 119.397 119.914 -0.286 0.000 2.527 86 V HA -0.338 3.784 4.120 0.004 0.000 0.255 86 V C 2.195 178.115 176.094 -0.289 0.000 1.081 86 V CA 2.276 64.345 62.300 -0.385 0.000 1.092 86 V CB -1.792 29.927 31.823 -0.173 0.000 0.673 86 V HN 0.512 nan 8.190 nan 0.000 0.470 87 T N 0.242 114.652 114.554 -0.240 0.000 2.939 87 T HA 0.090 4.442 4.350 0.004 0.000 0.254 87 T C 1.954 176.582 174.700 -0.120 0.000 1.041 87 T CA 1.184 63.163 62.100 -0.202 0.000 1.142 87 T CB -0.334 68.366 68.868 -0.279 0.000 0.874 87 T HN 0.604 nan 8.240 nan 0.000 0.452 88 G N 1.939 110.690 108.800 -0.081 0.000 2.484 88 G HA2 -0.164 3.798 3.960 0.004 0.000 0.215 88 G HA3 -0.164 3.798 3.960 0.004 0.000 0.215 88 G C 1.508 176.352 174.900 -0.093 0.000 1.219 88 G CA 0.856 45.935 45.100 -0.034 0.000 0.791 88 G HN 0.400 nan 8.290 nan 0.000 0.550 89 L N 1.400 122.505 121.223 -0.197 0.000 2.151 89 L HA -0.121 4.221 4.340 0.004 0.000 0.215 89 L C 2.986 179.747 176.870 -0.182 0.000 1.084 89 L CA 2.383 57.075 54.840 -0.247 0.000 0.764 89 L CB -0.437 41.275 42.059 -0.578 0.000 0.891 89 L HN 0.273 nan 8.230 nan 0.000 0.435 90 A N -1.148 121.564 122.820 -0.180 0.000 1.898 90 A HA 0.069 4.391 4.320 0.004 0.000 0.214 90 A C 2.444 179.979 177.584 -0.082 0.000 1.183 90 A CA 1.316 53.279 52.037 -0.124 0.000 0.622 90 A CB -1.008 17.920 19.000 -0.119 0.000 0.824 90 A HN 0.542 nan 8.150 nan 0.000 0.444 91 A N 0.475 123.255 122.820 -0.067 0.000 1.859 91 A HA -0.239 4.084 4.320 0.004 0.000 0.217 91 A C 2.084 179.645 177.584 -0.038 0.000 1.198 91 A CA 1.999 54.013 52.037 -0.039 0.000 0.629 91 A CB -0.607 18.385 19.000 -0.014 0.000 0.830 91 A HN 0.514 nan 8.150 nan 0.000 0.446 92 K N -0.477 119.900 120.400 -0.038 0.000 2.211 92 K HA -0.193 4.129 4.320 0.004 0.000 0.204 92 K C 2.150 178.728 176.600 -0.037 0.000 1.047 92 K CA 1.576 57.845 56.287 -0.031 0.000 0.935 92 K CB -0.152 32.333 32.500 -0.026 0.000 0.728 92 K HN 0.607 nan 8.250 nan 0.000 0.452 93 K N 1.302 121.671 120.400 -0.051 0.000 2.155 93 K HA -0.075 4.247 4.320 0.004 0.000 0.203 93 K C 1.550 178.125 176.600 -0.042 0.000 1.052 93 K CA 0.797 57.055 56.287 -0.048 0.000 0.948 93 K CB 0.135 32.599 32.500 -0.060 0.000 0.728 93 K HN 0.077 nan 8.250 nan 0.000 0.448 94 L N 0.121 121.317 121.223 -0.045 0.000 2.591 94 L HA 0.192 4.534 4.340 0.004 0.000 0.228 94 L C 0.831 177.679 176.870 -0.036 0.000 1.133 94 L CA 0.429 55.243 54.840 -0.043 0.000 0.880 94 L CB 0.483 42.511 42.059 -0.052 0.000 1.033 94 L HN 0.531 nan 8.230 nan 0.000 0.450 95 G N 0.122 108.904 108.800 -0.030 0.000 2.130 95 G HA2 -0.219 3.743 3.960 0.004 0.000 0.216 95 G HA3 -0.219 3.743 3.960 0.004 0.000 0.216 95 G C 0.010 174.898 174.900 -0.019 0.000 0.999 95 G CA -0.154 44.932 45.100 -0.023 0.000 0.686 95 G HN 0.214 nan 8.290 nan 0.000 0.515 96 L N -0.785 120.427 121.223 -0.019 0.000 2.335 96 L HA 0.745 5.087 4.340 0.004 0.000 0.268 96 L C 0.231 177.101 176.870 0.000 0.000 1.016 96 L CA -1.256 53.578 54.840 -0.010 0.000 0.805 96 L CB 0.782 42.832 42.059 -0.014 0.000 1.311 96 L HN -0.051 nan 8.230 nan 0.000 0.456 97 D N -0.002 120.406 120.400 0.012 0.000 2.312 97 D HA 0.611 5.253 4.640 0.004 0.000 0.248 97 D C -0.701 175.617 176.300 0.030 0.000 1.086 97 D CA 0.145 54.158 54.000 0.021 0.000 0.948 97 D CB 1.671 42.488 40.800 0.028 0.000 1.162 97 D HN 0.633 nan 8.370 nan 0.000 0.446 98 A N 2.192 125.033 122.820 0.035 0.000 2.599 98 A HA 0.444 4.767 4.320 0.004 0.000 0.281 98 A C -0.818 176.803 177.584 0.061 0.000 1.137 98 A CA -0.593 51.472 52.037 0.047 0.000 0.767 98 A CB 0.152 19.171 19.000 0.032 0.000 1.266 98 A HN 0.478 nan 8.150 nan 0.000 0.420 99 I N 2.187 122.803 120.570 0.076 0.000 2.365 99 I HA 0.337 4.510 4.170 0.004 0.000 0.291 99 I C -0.722 175.462 176.117 0.112 0.000 1.004 99 I CA -0.630 60.724 61.300 0.089 0.000 1.311 99 I CB 1.329 39.384 38.000 0.092 0.000 1.401 99 I HN 0.423 nan 8.210 nan 0.000 0.491 100 L N 7.418 128.716 121.223 0.125 0.000 2.298 100 L HA 0.359 4.701 4.340 0.004 0.000 0.284 100 L C -0.286 176.696 176.870 0.188 0.000 1.013 100 L CA -0.289 54.646 54.840 0.158 0.000 0.824 100 L CB 1.663 43.818 42.059 0.160 0.000 1.221 100 L HN 0.306 nan 8.230 nan 0.000 0.418 101 V N 5.903 125.938 119.914 0.203 0.000 2.288 101 V HA 0.356 4.478 4.120 0.004 0.000 0.266 101 V C 0.563 176.804 176.094 0.245 0.000 1.048 101 V CA -0.347 62.099 62.300 0.244 0.000 0.842 101 V CB 0.313 32.234 31.823 0.163 0.000 1.064 101 V HN 0.572 nan 8.190 nan 0.000 0.472 102 L N 3.839 125.212 121.223 0.250 0.000 2.970 102 L HA 0.785 5.127 4.340 0.004 0.000 0.214 102 L C 0.276 177.246 176.870 0.167 0.000 1.317 102 L CA -1.145 53.823 54.840 0.213 0.000 1.187 102 L CB 0.623 42.822 42.059 0.232 0.000 2.155 102 L HN 0.502 nan 8.230 nan 0.000 0.554 103 R N -1.027 119.530 120.500 0.094 0.000 2.979 103 R HA 0.502 4.844 4.340 0.004 0.000 0.245 103 R C -0.952 175.357 176.300 0.015 0.000 1.104 103 R CA 0.404 56.526 56.100 0.037 0.000 1.056 103 R CB 1.449 31.730 30.300 -0.033 0.000 1.265 103 R HN 0.951 nan 8.270 nan 0.000 0.470 104 G N 2.540 111.347 108.800 0.011 0.000 2.270 104 G HA2 -0.050 3.912 3.960 0.004 0.000 0.268 104 G HA3 -0.050 3.912 3.960 0.004 0.000 0.268 104 G C -1.696 173.199 174.900 -0.009 0.000 1.312 104 G CA -0.599 44.518 45.100 0.028 0.000 1.050 104 G HN 0.514 nan 8.290 nan 0.000 0.474 105 K N 1.314 121.719 120.400 0.009 0.000 2.307 105 K HA 0.296 4.618 4.320 0.004 0.000 0.285 105 K C 0.837 177.356 176.600 -0.135 0.000 1.073 105 K CA 0.445 56.712 56.287 -0.033 0.000 0.996 105 K CB 0.263 32.767 32.500 0.006 0.000 0.994 105 K HN 0.480 nan 8.250 nan 0.000 0.452 106 E N 3.586 123.676 120.200 -0.183 0.000 3.079 106 E HA -0.072 4.280 4.350 0.004 0.000 0.267 106 E C -0.750 175.652 176.600 -0.329 0.000 1.509 106 E CA 0.056 56.250 56.400 -0.344 0.000 1.630 106 E CB -0.093 29.479 29.700 -0.212 0.000 1.373 106 E HN 0.564 nan 8.360 nan 0.000 0.439 107 E N 0.314 120.351 120.200 -0.272 0.000 2.383 107 E HA 0.035 4.387 4.350 0.004 0.000 0.264 107 E C -0.382 176.166 176.600 -0.087 0.000 1.050 107 E CA -0.375 55.941 56.400 -0.140 0.000 0.896 107 E CB 0.854 30.517 29.700 -0.061 0.000 0.982 107 E HN 0.120 nan 8.360 nan 0.000 0.424 108 L N 4.494 125.725 121.223 0.014 0.000 2.536 108 L HA 0.170 4.512 4.340 0.004 0.000 0.242 108 L C -0.674 176.199 176.870 0.006 0.000 1.280 108 L CA 0.533 55.450 54.840 0.128 0.000 1.221 108 L CB -1.157 40.948 42.059 0.076 0.000 1.449 108 L HN 0.438 nan 8.230 nan 0.000 0.405 109 K N -0.082 120.286 120.400 -0.054 0.000 2.578 109 K HA 0.839 5.161 4.320 0.004 0.000 0.287 109 K C 0.217 176.497 176.600 -0.533 0.000 1.010 109 K CA -0.583 55.527 56.287 -0.295 0.000 0.889 109 K CB 0.581 32.840 32.500 -0.402 0.000 1.514 109 K HN 0.188 nan 8.250 nan 0.000 0.424 110 G N 1.495 109.961 108.800 -0.557 0.000 2.550 110 G HA2 -0.351 3.611 3.960 0.004 0.000 0.277 110 G HA3 -0.351 3.611 3.960 0.004 0.000 0.277 110 G C 0.217 175.111 174.900 -0.011 0.000 1.190 110 G CA 0.387 45.320 45.100 -0.278 0.000 0.971 110 G HN 0.729 nan 8.290 nan 0.000 0.559 111 N N -0.626 118.210 118.700 0.227 0.000 2.459 111 N HA -0.048 4.694 4.740 0.004 0.000 0.181 111 N C 1.814 177.303 175.510 -0.035 0.000 1.046 111 N CA 1.563 54.654 53.050 0.067 0.000 0.904 111 N CB -0.024 38.619 38.487 0.260 0.000 0.964 111 N HN 0.530 nan 8.380 nan 0.000 0.444 112 Y N 1.734 122.032 120.300 -0.004 0.000 2.206 112 Y HA 0.020 4.572 4.550 0.004 0.000 0.292 112 Y C 2.345 178.176 175.900 -0.115 0.000 1.123 112 Y CA 0.775 58.863 58.100 -0.020 0.000 1.142 112 Y CB -0.421 38.077 38.460 0.064 0.000 1.006 112 Y HN -0.061 nan 8.280 nan 0.000 0.518 113 L N -0.232 120.962 121.223 -0.048 0.000 2.263 113 L HA -0.253 4.089 4.340 0.004 0.000 0.216 113 L C 1.676 178.393 176.870 -0.256 0.000 1.111 113 L CA 1.412 56.173 54.840 -0.132 0.000 0.773 113 L CB -0.277 41.701 42.059 -0.136 0.000 0.906 113 L HN 0.384 nan 8.230 nan 0.000 0.439 114 L N -1.100 119.890 121.223 -0.388 0.000 2.249 114 L HA -0.105 4.237 4.340 0.004 0.000 0.207 114 L C 2.183 178.722 176.870 -0.552 0.000 1.090 114 L CA 0.508 54.980 54.840 -0.614 0.000 0.802 114 L CB -0.502 40.863 42.059 -1.157 0.000 0.947 114 L HN 0.213 nan 8.230 nan 0.000 0.453 115 D N 0.371 120.488 120.400 -0.473 0.000 2.097 115 D HA -0.157 4.485 4.640 0.004 0.000 0.195 115 D C 2.043 178.211 176.300 -0.220 0.000 0.989 115 D CA 1.134 54.990 54.000 -0.240 0.000 0.827 115 D CB 0.119 40.709 40.800 -0.350 0.000 0.966 115 D HN 0.164 nan 8.370 nan 0.000 0.456 116 K N 1.058 121.252 120.400 -0.344 0.000 1.975 116 K HA -0.001 4.321 4.320 0.004 0.000 0.210 116 K C 2.446 178.974 176.600 -0.120 0.000 1.041 116 K CA 0.152 56.309 56.287 -0.217 0.000 0.942 116 K CB -1.063 31.306 32.500 -0.218 0.000 0.729 116 K HN 0.198 nan 8.250 nan 0.000 0.439 117 I N 1.320 121.815 120.570 -0.125 0.000 2.231 117 I HA -0.343 3.829 4.170 0.004 0.000 0.251 117 I C 2.072 178.170 176.117 -0.032 0.000 1.076 117 I CA 1.385 62.638 61.300 -0.077 0.000 1.347 117 I CB -0.238 37.706 38.000 -0.094 0.000 1.038 117 I HN 0.179 nan 8.210 nan 0.000 0.429 118 M N -0.588 119.012 119.600 0.000 0.000 2.447 118 M HA 0.138 4.620 4.480 0.004 0.000 0.264 118 M C 1.417 177.737 176.300 0.034 0.000 1.095 118 M CA 0.949 56.285 55.300 0.060 0.000 1.125 118 M CB -0.931 31.786 32.600 0.196 0.000 1.389 118 M HN 0.397 nan 8.290 nan 0.000 0.459 119 G N 2.253 111.057 108.800 0.007 0.000 2.303 119 G HA2 -0.185 3.777 3.960 0.004 0.000 0.260 119 G HA3 -0.185 3.777 3.960 0.004 0.000 0.260 119 G C -0.197 174.710 174.900 0.011 0.000 1.106 119 G CA -0.257 44.842 45.100 -0.001 0.000 0.900 119 G HN 0.435 nan 8.290 nan 0.000 0.495 120 I N -0.427 120.153 120.570 0.016 0.000 2.498 120 I HA 0.435 4.607 4.170 0.004 0.000 0.301 120 I C 0.740 176.867 176.117 0.016 0.000 0.984 120 I CA -1.012 60.307 61.300 0.032 0.000 1.204 120 I CB 1.695 39.739 38.000 0.072 0.000 1.362 120 I HN 0.289 nan 8.210 nan 0.000 0.471 121 E N 2.783 123.002 120.200 0.033 0.000 2.360 121 E HA 0.192 4.544 4.350 0.004 0.000 0.269 121 E C -1.102 175.531 176.600 0.055 0.000 1.022 121 E CA 0.029 56.451 56.400 0.036 0.000 0.887 121 E CB 0.795 30.523 29.700 0.047 0.000 0.990 121 E HN 0.522 nan 8.360 nan 0.000 0.426 122 T N 5.588 120.174 114.554 0.053 0.000 2.930 122 T HA 0.341 4.693 4.350 0.004 0.000 0.313 122 T C -0.675 174.080 174.700 0.091 0.000 1.019 122 T CA -0.609 61.550 62.100 0.099 0.000 1.004 122 T CB 0.593 69.522 68.868 0.103 0.000 0.987 122 T HN 0.382 nan 8.240 nan 0.000 0.456 123 R N 2.467 123.028 120.500 0.102 0.000 2.275 123 R HA 0.547 4.889 4.340 0.004 0.000 0.326 123 R C -0.781 175.479 176.300 -0.066 0.000 0.973 123 R CA -0.574 55.514 56.100 -0.020 0.000 0.854 123 R CB 1.351 31.728 30.300 0.129 0.000 1.156 123 R HN 0.346 nan 8.270 nan 0.000 0.487 124 V N 5.186 124.956 119.914 -0.240 0.000 2.383 124 V HA 0.303 4.426 4.120 0.004 0.000 0.275 124 V C -0.718 175.124 176.094 -0.421 0.000 1.036 124 V CA -0.427 61.778 62.300 -0.159 0.000 0.889 124 V CB 0.536 32.304 31.823 -0.092 0.000 0.985 124 V HN 0.542 nan 8.190 nan 0.000 0.459 125 Y N 1.844 122.085 120.300 -0.097 0.000 2.485 125 Y HA 0.498 5.050 4.550 0.004 0.000 0.345 125 Y C 0.175 176.072 175.900 -0.005 0.000 0.998 125 Y CA -1.387 56.644 58.100 -0.115 0.000 1.059 125 Y CB 1.219 39.458 38.460 -0.369 0.000 1.234 125 Y HN 0.535 nan 8.280 nan 0.000 0.461 126 D N 1.055 121.550 120.400 0.158 0.000 2.283 126 D HA 0.715 5.357 4.640 0.004 0.000 0.248 126 D C -0.663 175.736 176.300 0.166 0.000 1.072 126 D CA 0.332 54.400 54.000 0.114 0.000 0.929 126 D CB 1.540 42.382 40.800 0.070 0.000 1.182 126 D HN 0.833 nan 8.370 nan 0.000 0.433 127 A N 1.662 124.540 122.820 0.097 0.000 2.479 127 A HA 0.248 4.570 4.320 0.004 0.000 0.297 127 A C -1.083 176.510 177.584 0.015 0.000 0.967 127 A CA -0.886 51.195 52.037 0.074 0.000 0.606 127 A CB 0.391 19.462 19.000 0.119 0.000 1.382 127 A HN 0.499 nan 8.150 nan 0.000 0.457 128 K N 1.442 121.844 120.400 0.003 0.000 2.320 128 K HA -0.063 4.260 4.320 0.004 0.000 0.269 128 K C 0.140 176.721 176.600 -0.032 0.000 1.182 128 K CA 0.644 56.927 56.287 -0.006 0.000 1.190 128 K CB -0.184 32.312 32.500 -0.006 0.000 0.850 128 K HN 0.697 nan 8.250 nan 0.000 0.467 129 D N 2.579 122.951 120.400 -0.047 0.000 2.436 129 D HA -0.127 4.515 4.640 0.004 0.000 0.233 129 D C 0.138 176.382 176.300 -0.093 0.000 1.028 129 D CA 0.813 54.729 54.000 -0.140 0.000 0.988 129 D CB 0.193 40.957 40.800 -0.059 0.000 0.864 129 D HN 0.667 nan 8.370 nan 0.000 0.520 130 S N -0.501 115.216 115.700 0.028 0.000 2.840 130 S HA -0.024 4.448 4.470 0.004 0.000 0.235 130 S C 0.653 175.422 174.600 0.282 0.000 0.968 130 S CA -0.584 57.718 58.200 0.170 0.000 1.026 130 S CB -0.991 62.258 63.200 0.081 0.000 0.788 130 S HN 0.197 nan 8.310 nan 0.000 0.487 131 F N 0.676 120.616 119.950 -0.017 0.000 3.079 131 F HA -0.185 4.345 4.527 0.004 0.000 0.274 131 F C 0.619 176.408 175.800 -0.018 0.000 0.940 131 F CA 0.579 58.576 58.000 -0.006 0.000 0.932 131 F CB -2.481 36.498 39.000 -0.036 0.000 0.891 131 F HN 0.463 nan 8.300 nan 0.000 0.722 132 E N 0.311 120.544 120.200 0.056 0.000 2.392 132 E HA 0.171 4.523 4.350 0.004 0.000 0.307 132 E C 0.683 177.208 176.600 -0.125 0.000 1.505 132 E CA -0.188 56.192 56.400 -0.032 0.000 1.716 132 E CB -0.057 29.602 29.700 -0.069 0.000 1.450 132 E HN 0.329 nan 8.360 nan 0.000 0.484 133 L N 0.452 121.673 121.223 -0.002 0.000 2.769 133 L HA 0.133 4.476 4.340 0.004 0.000 0.240 133 L C 1.457 178.366 176.870 0.065 0.000 1.163 133 L CA 0.231 55.141 54.840 0.117 0.000 0.962 133 L CB 0.063 42.293 42.059 0.284 0.000 1.258 133 L HN 0.311 nan 8.230 nan 0.000 0.513 134 M N 0.434 120.024 119.600 -0.017 0.000 2.123 134 M HA -0.132 4.350 4.480 0.004 0.000 0.263 134 M C 2.186 178.458 176.300 -0.048 0.000 1.069 134 M CA 1.641 56.934 55.300 -0.011 0.000 1.133 134 M CB -0.288 32.300 32.600 -0.020 0.000 1.356 134 M HN 0.281 nan 8.290 nan 0.000 0.415 135 K N -1.251 119.068 120.400 -0.134 0.000 2.044 135 K HA -0.219 4.104 4.320 0.004 0.000 0.210 135 K C 1.717 178.263 176.600 -0.090 0.000 1.049 135 K CA 1.912 58.111 56.287 -0.147 0.000 0.927 135 K CB -1.282 31.070 32.500 -0.247 0.000 0.713 135 K HN 0.166 nan 8.250 nan 0.000 0.443 136 Y N 1.584 121.807 120.300 -0.128 0.000 2.006 136 Y HA -0.194 4.358 4.550 0.003 0.000 0.266 136 Y C 2.952 178.773 175.900 -0.132 0.000 1.133 136 Y CA 1.009 58.985 58.100 -0.206 0.000 1.098 136 Y CB -1.271 36.950 38.460 -0.398 0.000 0.969 136 Y HN 0.218 nan 8.280 nan 0.000 0.482 137 A N -0.014 122.872 122.820 0.109 0.000 2.159 137 A HA -0.233 4.090 4.320 0.004 0.000 0.222 137 A C 2.020 179.629 177.584 0.040 0.000 1.163 137 A CA 2.064 54.140 52.037 0.064 0.000 0.664 137 A CB -0.476 18.565 19.000 0.068 0.000 0.803 137 A HN 0.516 nan 8.150 nan 0.000 0.470 138 E N -0.262 119.953 120.200 0.026 0.000 2.099 138 E HA -0.070 4.282 4.350 0.004 0.000 0.191 138 E C 1.902 178.514 176.600 0.021 0.000 0.962 138 E CA 1.082 57.489 56.400 0.012 0.000 0.826 138 E CB -0.467 29.229 29.700 -0.008 0.000 0.788 138 E HN 0.835 nan 8.360 nan 0.000 0.461 139 E N 1.464 121.681 120.200 0.028 0.000 2.023 139 E HA -0.137 4.215 4.350 0.004 0.000 0.196 139 E C 2.301 178.926 176.600 0.042 0.000 1.003 139 E CA 0.994 57.415 56.400 0.035 0.000 0.809 139 E CB -0.347 29.385 29.700 0.053 0.000 0.755 139 E HN 0.142 nan 8.360 nan 0.000 0.449 140 I N 1.358 121.957 120.570 0.049 0.000 2.229 140 I HA -0.334 3.838 4.170 0.004 0.000 0.250 140 I C 2.375 178.521 176.117 0.049 0.000 1.096 140 I CA 1.295 62.626 61.300 0.051 0.000 1.358 140 I CB -0.302 37.728 38.000 0.049 0.000 1.047 140 I HN 0.140 nan 8.210 nan 0.000 0.422 141 A N -0.761 122.085 122.820 0.044 0.000 2.169 141 A HA -0.088 4.234 4.320 0.004 0.000 0.212 141 A C 2.057 179.662 177.584 0.036 0.000 1.153 141 A CA 0.877 52.939 52.037 0.042 0.000 0.756 141 A CB -0.182 18.841 19.000 0.038 0.000 0.813 141 A HN 0.312 nan 8.150 nan 0.000 0.471 142 E N 0.177 120.396 120.200 0.032 0.000 2.075 142 E HA -0.066 4.286 4.350 0.004 0.000 0.190 142 E C 1.893 178.511 176.600 0.030 0.000 0.969 142 E CA 1.128 57.545 56.400 0.027 0.000 0.815 142 E CB -0.128 29.587 29.700 0.023 0.000 0.776 142 E HN 0.504 nan 8.360 nan 0.000 0.457 143 E N 0.346 120.566 120.200 0.034 0.000 2.033 143 E HA -0.209 4.143 4.350 0.004 0.000 0.199 143 E C 1.886 178.506 176.600 0.033 0.000 1.011 143 E CA 1.348 57.769 56.400 0.035 0.000 0.815 143 E CB -0.698 29.027 29.700 0.041 0.000 0.755 143 E HN 0.270 nan 8.360 nan 0.000 0.451 144 L N 0.790 122.035 121.223 0.037 0.000 2.083 144 L HA -0.072 4.270 4.340 0.004 0.000 0.209 144 L C 2.343 179.233 176.870 0.034 0.000 1.083 144 L CA 1.951 56.813 54.840 0.037 0.000 0.752 144 L CB -0.635 41.449 42.059 0.043 0.000 0.899 144 L HN 0.170 nan 8.230 nan 0.000 0.433 145 K N -0.884 119.536 120.400 0.033 0.000 2.155 145 K HA -0.107 4.215 4.320 0.004 0.000 0.203 145 K C 2.011 178.626 176.600 0.026 0.000 1.052 145 K CA 0.860 57.165 56.287 0.031 0.000 0.948 145 K CB 0.027 32.545 32.500 0.030 0.000 0.728 145 K HN 0.214 nan 8.250 nan 0.000 0.448 146 R N 0.641 121.156 120.500 0.025 0.000 2.357 146 R HA -0.014 4.329 4.340 0.004 0.000 0.202 146 R C -0.138 176.174 176.300 0.021 0.000 1.047 146 R CA 0.654 56.767 56.100 0.021 0.000 1.034 146 R CB 0.116 30.428 30.300 0.022 0.000 0.875 146 R HN 0.181 nan 8.270 nan 0.000 0.473 147 E N -0.173 120.041 120.200 0.022 0.000 2.346 147 E HA 0.131 4.484 4.350 0.004 0.000 0.239 147 E C 0.326 176.939 176.600 0.021 0.000 0.943 147 E CA -0.369 56.044 56.400 0.021 0.000 0.751 147 E CB 1.491 31.205 29.700 0.022 0.000 1.241 147 E HN 0.259 nan 8.360 nan 0.000 0.423 148 G N 3.590 112.401 108.800 0.018 0.000 2.497 148 G HA2 -0.405 3.557 3.960 0.004 0.000 0.305 148 G HA3 -0.405 3.557 3.960 0.004 0.000 0.305 148 G C 0.669 175.580 174.900 0.019 0.000 1.064 148 G CA 1.266 46.376 45.100 0.017 0.000 0.675 148 G HN 0.402 nan 8.290 nan 0.000 0.585 149 R N -0.856 119.658 120.500 0.023 0.000 2.580 149 R HA 0.631 4.973 4.340 0.004 0.000 0.267 149 R C -0.246 176.073 176.300 0.033 0.000 1.125 149 R CA -0.421 55.695 56.100 0.026 0.000 1.188 149 R CB 0.605 30.922 30.300 0.029 0.000 1.155 149 R HN 0.077 nan 8.270 nan 0.000 0.586 150 K N 1.820 122.243 120.400 0.038 0.000 2.521 150 K HA 0.306 4.628 4.320 0.004 0.000 0.248 150 K C -2.429 174.216 176.600 0.075 0.000 0.978 150 K CA -1.718 54.600 56.287 0.052 0.000 0.947 150 K CB 1.866 34.394 32.500 0.046 0.000 1.165 150 K HN 0.391 nan 8.250 nan 0.000 0.445 151 P HA 0.088 nan 4.420 nan 0.000 0.281 151 P C -1.451 175.952 177.300 0.171 0.000 1.249 151 P CA -0.420 62.744 63.100 0.107 0.000 0.810 151 P CB 0.829 32.574 31.700 0.075 0.000 1.008 152 Y N 1.755 122.074 120.300 0.032 0.000 2.331 152 Y HA 0.361 4.914 4.550 0.004 0.000 0.326 152 Y C -1.155 174.772 175.900 0.045 0.000 1.020 152 Y CA -0.758 57.364 58.100 0.035 0.000 1.136 152 Y CB 1.367 39.847 38.460 0.033 0.000 1.157 152 Y HN 0.068 nan 8.280 nan 0.000 0.444 153 V N 7.367 127.150 119.914 -0.218 0.000 2.567 153 V HA 0.437 4.559 4.120 0.004 0.000 0.289 153 V C -0.073 175.892 176.094 -0.214 0.000 1.049 153 V CA -0.585 61.636 62.300 -0.132 0.000 0.969 153 V CB 1.468 33.237 31.823 -0.090 0.000 0.995 153 V HN 0.632 nan 8.190 nan 0.000 0.471 154 I N 4.981 125.539 120.570 -0.020 0.000 2.418 154 I HA 0.412 4.585 4.170 0.004 0.000 0.287 154 I C -2.551 173.600 176.117 0.057 0.000 1.008 154 I CA -2.052 59.269 61.300 0.035 0.000 1.104 154 I CB 2.040 40.145 38.000 0.175 0.000 1.264 154 I HN 0.398 nan 8.210 nan 0.000 0.438 155 P HA 0.120 nan 4.420 nan 0.000 0.270 155 P C -2.464 174.802 177.300 -0.057 0.000 1.223 155 P CA -0.848 62.243 63.100 -0.015 0.000 0.785 155 P CB -0.147 31.535 31.700 -0.030 0.000 0.923 156 P HA -0.050 nan 4.420 nan 0.000 0.261 156 P C 0.938 177.987 177.300 -0.417 0.000 1.173 156 P CA 1.639 64.559 63.100 -0.299 0.000 0.760 156 P CB -0.091 31.436 31.700 -0.289 0.000 0.783 157 G N 2.985 111.280 108.800 -0.841 0.000 2.175 157 G HA2 -0.204 3.758 3.960 0.004 0.000 0.265 157 G HA3 -0.204 3.758 3.960 0.004 0.000 0.265 157 G C 0.910 175.787 174.900 -0.038 0.000 0.979 157 G CA 0.584 45.380 45.100 -0.506 0.000 0.663 157 G HN 1.082 nan 8.290 nan 0.000 0.533 158 G N -1.278 107.566 108.800 0.074 0.000 2.160 158 G HA2 0.156 4.119 3.960 0.004 0.000 0.251 158 G HA3 0.156 4.119 3.960 0.004 0.000 0.251 158 G C 0.636 175.593 174.900 0.095 0.000 1.008 158 G CA 1.163 46.409 45.100 0.244 0.000 0.724 158 G HN 2.299 nan 8.290 nan 0.000 0.514 159 A N 0.298 123.124 122.820 0.011 0.000 2.805 159 A HA 0.710 5.032 4.320 0.004 0.000 0.301 159 A C 0.662 178.245 177.584 -0.001 0.000 1.557 159 A CA 0.944 52.976 52.037 -0.009 0.000 1.254 159 A CB 0.149 19.118 19.000 -0.051 0.000 1.114 159 A HN 1.627 nan 8.150 nan 0.000 0.553 160 S N 2.648 118.361 115.700 0.023 0.000 2.513 160 S HA 0.637 5.109 4.470 0.004 0.000 0.299 160 S C -2.049 172.564 174.600 0.022 0.000 1.087 160 S CA -1.484 56.731 58.200 0.025 0.000 1.012 160 S CB 1.551 64.783 63.200 0.053 0.000 1.044 160 S HN 0.224 nan 8.310 nan 0.000 0.485 161 P HA -0.141 nan 4.420 nan 0.000 0.218 161 P C 1.253 178.555 177.300 0.003 0.000 1.150 161 P CA 0.892 63.998 63.100 0.010 0.000 0.841 161 P CB 0.076 31.793 31.700 0.028 0.000 0.784 162 I N -0.736 119.865 120.570 0.052 0.000 2.333 162 I HA -0.006 4.166 4.170 0.004 0.000 0.246 162 I C 2.154 178.287 176.117 0.027 0.000 1.106 162 I CA 1.574 62.919 61.300 0.075 0.000 1.411 162 I CB -1.225 36.894 38.000 0.199 0.000 1.082 162 I HN -0.132 nan 8.210 nan 0.000 0.420 163 G N -1.127 107.717 108.800 0.073 0.000 2.470 163 G HA2 -0.218 3.744 3.960 0.004 0.000 0.220 163 G HA3 -0.218 3.744 3.960 0.004 0.000 0.220 163 G C 1.585 176.492 174.900 0.012 0.000 1.121 163 G CA 1.206 46.358 45.100 0.087 0.000 0.766 163 G HN 0.371 nan 8.290 nan 0.000 0.553 164 T N 1.252 115.784 114.554 -0.037 0.000 2.833 164 T HA -0.048 4.304 4.350 0.004 0.000 0.269 164 T C 2.344 176.954 174.700 -0.150 0.000 1.054 164 T CA 0.692 62.755 62.100 -0.061 0.000 1.135 164 T CB -0.183 68.645 68.868 -0.067 0.000 0.869 164 T HN 0.245 nan 8.240 nan 0.000 0.466 165 L N 0.439 121.455 121.223 -0.345 0.000 2.265 165 L HA 0.015 4.357 4.340 0.004 0.000 0.215 165 L C 2.890 179.380 176.870 -0.633 0.000 1.117 165 L CA 0.947 55.404 54.840 -0.638 0.000 0.782 165 L CB -0.989 40.380 42.059 -1.151 0.000 0.914 165 L HN 0.304 nan 8.230 nan 0.000 0.441 166 G N -0.534 108.047 108.800 -0.365 0.000 2.440 166 G HA2 -0.297 3.665 3.960 0.004 0.000 0.218 166 G HA3 -0.297 3.665 3.960 0.004 0.000 0.218 166 G C 1.271 176.086 174.900 -0.142 0.000 1.154 166 G CA 0.596 45.649 45.100 -0.077 0.000 0.767 166 G HN 0.315 nan 8.290 nan 0.000 0.552 167 Y N 0.084 120.331 120.300 -0.088 0.000 2.511 167 Y HA 0.173 4.725 4.550 0.004 0.000 0.279 167 Y C 2.583 178.439 175.900 -0.074 0.000 1.157 167 Y CA -0.056 58.006 58.100 -0.063 0.000 1.300 167 Y CB 0.528 38.956 38.460 -0.052 0.000 1.052 167 Y HN 0.055 nan 8.280 nan 0.000 0.529 168 V N -0.697 119.184 119.914 -0.054 0.000 2.951 168 V HA -0.153 3.969 4.120 0.004 0.000 0.255 168 V C 2.312 178.360 176.094 -0.077 0.000 1.088 168 V CA 1.361 63.615 62.300 -0.076 0.000 1.109 168 V CB -0.280 31.452 31.823 -0.152 0.000 0.724 168 V HN 0.245 nan 8.190 nan 0.000 0.471 169 R N 0.395 120.835 120.500 -0.099 0.000 2.119 169 R HA -0.006 4.336 4.340 0.004 0.000 0.222 169 R C 2.368 178.623 176.300 -0.075 0.000 1.088 169 R CA 1.158 57.235 56.100 -0.040 0.000 0.984 169 R CB -0.313 30.007 30.300 0.033 0.000 0.884 169 R HN 0.466 nan 8.270 nan 0.000 0.447 170 A N 0.755 123.472 122.820 -0.172 0.000 1.917 170 A HA -0.191 4.131 4.320 0.004 0.000 0.219 170 A C 2.186 179.729 177.584 -0.068 0.000 1.182 170 A CA 2.037 53.950 52.037 -0.206 0.000 0.633 170 A CB -0.841 17.937 19.000 -0.369 0.000 0.819 170 A HN 0.351 nan 8.150 nan 0.000 0.448 171 V N -2.007 117.894 119.914 -0.022 0.000 2.453 171 V HA 0.066 4.188 4.120 0.004 0.000 0.247 171 V C 2.289 178.395 176.094 0.021 0.000 1.048 171 V CA 2.028 64.336 62.300 0.013 0.000 1.049 171 V CB -1.520 30.313 31.823 0.017 0.000 0.672 171 V HN 0.409 nan 8.190 nan 0.000 0.457 172 G N -0.247 108.566 108.800 0.022 0.000 2.432 172 G HA2 -0.258 3.704 3.960 0.004 0.000 0.219 172 G HA3 -0.258 3.704 3.960 0.004 0.000 0.219 172 G C 1.485 176.420 174.900 0.058 0.000 1.135 172 G CA 0.963 46.102 45.100 0.065 0.000 0.767 172 G HN 0.683 nan 8.290 nan 0.000 0.550 173 E N 0.185 120.398 120.200 0.022 0.000 2.006 173 E HA -0.083 4.270 4.350 0.004 0.000 0.192 173 E C 2.519 179.121 176.600 0.003 0.000 0.993 173 E CA 0.693 57.093 56.400 0.001 0.000 0.808 173 E CB -0.223 29.453 29.700 -0.041 0.000 0.764 173 E HN 0.433 nan 8.360 nan 0.000 0.449 174 I N 1.516 122.089 120.570 0.004 0.000 2.181 174 I HA -0.373 3.799 4.170 0.004 0.000 0.247 174 I C 2.589 178.738 176.117 0.052 0.000 1.081 174 I CA 1.249 62.571 61.300 0.036 0.000 1.340 174 I CB -0.567 37.473 38.000 0.067 0.000 1.036 174 I HN 0.260 nan 8.210 nan 0.000 0.417 175 A N 0.753 123.606 122.820 0.055 0.000 1.836 175 A HA -0.285 4.037 4.320 0.004 0.000 0.215 175 A C 2.356 179.957 177.584 0.029 0.000 1.214 175 A CA 2.973 55.042 52.037 0.053 0.000 0.636 175 A CB -1.462 17.589 19.000 0.085 0.000 0.847 175 A HN 0.394 nan 8.150 nan 0.000 0.451 176 T N 0.638 115.212 114.554 0.033 0.000 2.701 176 T HA -0.344 4.008 4.350 0.004 0.000 0.265 176 T C 2.010 176.704 174.700 -0.010 0.000 1.032 176 T CA 2.463 64.566 62.100 0.005 0.000 1.158 176 T CB -0.542 68.326 68.868 -0.000 0.000 0.854 176 T HN 0.846 nan 8.240 nan 0.000 0.463 177 Q N 0.473 120.268 119.800 -0.007 0.000 2.212 177 Q HA 0.144 4.486 4.340 0.004 0.000 0.199 177 Q C 1.440 177.424 176.000 -0.027 0.000 0.950 177 Q CA 0.654 56.447 55.803 -0.016 0.000 0.863 177 Q CB -0.048 28.679 28.738 -0.019 0.000 0.944 177 Q HN 0.337 nan 8.270 nan 0.000 0.465 178 S N 0.301 115.984 115.700 -0.029 0.000 2.572 178 S HA 0.014 4.486 4.470 0.004 0.000 0.279 178 S C 0.483 174.995 174.600 -0.146 0.000 1.341 178 S CA -0.324 57.823 58.200 -0.088 0.000 1.043 178 S CB 0.754 63.894 63.200 -0.101 0.000 0.887 178 S HN 0.421 nan 8.310 nan 0.000 0.516 179 E N 1.909 121.980 120.200 -0.214 0.000 2.490 179 E HA 0.156 4.508 4.350 0.004 0.000 0.209 179 E C -0.326 176.102 176.600 -0.287 0.000 0.971 179 E CA 0.146 56.430 56.400 -0.193 0.000 0.988 179 E CB 0.645 30.259 29.700 -0.145 0.000 1.029 179 E HN 0.382 nan 8.360 nan 0.000 0.496 180 V N 3.800 123.410 119.914 -0.506 0.000 2.532 180 V HA 0.148 4.270 4.120 0.004 0.000 0.295 180 V C 0.106 175.707 176.094 -0.821 0.000 1.041 180 V CA -0.905 60.978 62.300 -0.695 0.000 0.926 180 V CB 1.695 32.891 31.823 -1.045 0.000 0.992 180 V HN 0.065 nan 8.190 nan 0.000 0.457 181 K N 4.533 124.645 120.400 -0.479 0.000 2.268 181 K HA 0.436 4.758 4.320 0.004 0.000 0.276 181 K C -0.963 175.518 176.600 -0.198 0.000 1.080 181 K CA -0.044 56.072 56.287 -0.285 0.000 0.910 181 K CB 0.410 32.842 32.500 -0.114 0.000 1.163 181 K HN 0.398 nan 8.250 nan 0.000 0.465 182 F N 1.295 121.271 119.950 0.044 0.000 2.370 182 F HA 0.146 4.675 4.527 0.004 0.000 0.324 182 F C 1.458 177.296 175.800 0.064 0.000 1.116 182 F CA -0.625 57.419 58.000 0.075 0.000 1.123 182 F CB 1.020 40.067 39.000 0.079 0.000 1.238 182 F HN 0.476 nan 8.300 nan 0.000 0.536 183 D N -0.165 120.415 120.400 0.300 0.000 2.468 183 D HA 0.008 4.650 4.640 0.004 0.000 0.243 183 D C 0.495 176.880 176.300 0.143 0.000 0.994 183 D CA 0.964 55.067 54.000 0.171 0.000 0.932 183 D CB 0.153 41.032 40.800 0.132 0.000 1.078 183 D HN 0.434 nan 8.370 nan 0.000 0.473 184 S N -0.308 115.467 115.700 0.125 0.000 2.677 184 S HA 0.703 5.175 4.470 0.004 0.000 0.304 184 S C -0.506 174.111 174.600 0.029 0.000 1.108 184 S CA -0.814 57.433 58.200 0.077 0.000 0.944 184 S CB 2.311 65.545 63.200 0.057 0.000 1.127 184 S HN 0.073 nan 8.310 nan 0.000 0.511 185 I N 1.790 122.375 120.570 0.024 0.000 2.542 185 I HA 0.272 4.444 4.170 0.004 0.000 0.278 185 I C -1.155 174.990 176.117 0.046 0.000 1.069 185 I CA -0.755 60.539 61.300 -0.011 0.000 1.100 185 I CB 1.829 39.824 38.000 -0.007 0.000 1.204 185 I HN 0.409 nan 8.210 nan 0.000 0.470 186 V N 6.599 126.567 119.914 0.091 0.000 2.530 186 V HA 0.416 4.539 4.120 0.004 0.000 0.282 186 V C -0.078 176.187 176.094 0.285 0.000 1.048 186 V CA -0.317 62.088 62.300 0.174 0.000 0.997 186 V CB 1.933 33.852 31.823 0.161 0.000 0.987 186 V HN 0.453 nan 8.190 nan 0.000 0.477 187 V N 4.667 124.705 119.914 0.207 0.000 2.817 187 V HA 0.756 4.879 4.120 0.004 0.000 0.303 187 V C 0.243 176.424 176.094 0.144 0.000 1.151 187 V CA -0.334 62.039 62.300 0.122 0.000 0.929 187 V CB 1.977 33.776 31.823 -0.041 0.000 1.030 187 V HN 1.175 nan 8.190 nan 0.000 0.427 188 A N 4.729 127.675 122.820 0.210 0.000 2.583 188 A HA 0.637 4.959 4.320 0.004 0.000 0.231 188 A C 0.453 178.095 177.584 0.097 0.000 1.065 188 A CA 0.717 52.873 52.037 0.198 0.000 0.760 188 A CB 0.262 19.423 19.000 0.269 0.000 1.001 188 A HN 2.294 nan 8.150 nan 0.000 0.509 189 A N 1.187 124.070 122.820 0.105 0.000 2.476 189 A HA 0.638 4.960 4.320 0.004 0.000 0.280 189 A C 0.488 178.104 177.584 0.054 0.000 1.081 189 A CA 0.220 52.279 52.037 0.037 0.000 0.753 189 A CB 0.935 19.929 19.000 -0.010 0.000 1.248 189 A HN 1.764 nan 8.150 nan 0.000 0.424 190 G N 0.415 109.251 108.800 0.060 0.000 2.868 190 G HA2 0.226 4.188 3.960 0.004 0.000 0.201 190 G HA3 0.226 4.188 3.960 0.004 0.000 0.201 190 G C 1.457 176.308 174.900 -0.082 0.000 1.130 190 G CA 1.213 46.341 45.100 0.047 0.000 0.777 190 G HN 1.350 nan 8.290 nan 0.000 0.680 191 S N -0.336 115.300 115.700 -0.107 0.000 2.501 191 S HA 0.397 4.870 4.470 0.004 0.000 0.220 191 S C 1.892 176.426 174.600 -0.110 0.000 0.997 191 S CA 1.106 59.210 58.200 -0.161 0.000 0.919 191 S CB 0.224 63.313 63.200 -0.185 0.000 0.778 191 S HN 1.716 nan 8.310 nan 0.000 0.523 192 G N 1.209 109.957 108.800 -0.087 0.000 4.165 192 G HA2 -0.264 3.699 3.960 0.004 0.000 0.211 192 G HA3 -0.264 3.699 3.960 0.004 0.000 0.211 192 G C 1.454 176.301 174.900 -0.088 0.000 1.469 192 G CA 0.522 45.577 45.100 -0.075 0.000 0.964 192 G HN 1.425 nan 8.290 nan 0.000 0.613 193 G N 0.272 109.024 108.800 -0.080 0.000 3.359 193 G HA2 -0.459 3.503 3.960 0.004 0.000 0.338 193 G HA3 -0.459 3.503 3.960 0.004 0.000 0.338 193 G C 1.785 176.619 174.900 -0.110 0.000 1.486 193 G CA 3.404 48.461 45.100 -0.073 0.000 1.570 193 G HN 1.609 nan 8.290 nan 0.000 1.093 194 T N 1.223 115.649 114.554 -0.215 0.000 2.699 194 T HA -0.119 4.233 4.350 0.004 0.000 0.268 194 T C 2.129 176.673 174.700 -0.260 0.000 1.036 194 T CA 1.367 63.205 62.100 -0.437 0.000 1.147 194 T CB -0.207 68.255 68.868 -0.677 0.000 0.862 194 T HN 0.282 nan 8.240 nan 0.000 0.446 195 L N 0.946 122.078 121.223 -0.152 0.000 2.109 195 L HA 0.043 4.385 4.340 0.004 0.000 0.207 195 L C 2.599 179.442 176.870 -0.044 0.000 1.086 195 L CA 1.981 56.775 54.840 -0.077 0.000 0.760 195 L CB -1.320 40.710 42.059 -0.049 0.000 0.910 195 L HN 0.269 nan 8.230 nan 0.000 0.437 196 A N 0.100 122.892 122.820 -0.047 0.000 1.873 196 A HA -0.081 4.241 4.320 0.004 0.000 0.215 196 A C 2.344 179.915 177.584 -0.021 0.000 1.186 196 A CA 1.490 53.508 52.037 -0.031 0.000 0.616 196 A CB -1.269 17.711 19.000 -0.034 0.000 0.823 196 A HN 0.496 nan 8.150 nan 0.000 0.442 197 G N -0.512 108.281 108.800 -0.012 0.000 2.408 197 G HA2 -0.153 3.809 3.960 0.004 0.000 0.217 197 G HA3 -0.153 3.809 3.960 0.004 0.000 0.217 197 G C 1.560 176.486 174.900 0.044 0.000 1.150 197 G CA 0.852 45.963 45.100 0.018 0.000 0.776 197 G HN 0.412 nan 8.290 nan 0.000 0.542 198 L N 0.761 122.020 121.223 0.061 0.000 2.042 198 L HA -0.112 4.230 4.340 0.004 0.000 0.210 198 L C 2.979 179.869 176.870 0.033 0.000 1.076 198 L CA 1.785 56.667 54.840 0.071 0.000 0.749 198 L CB -0.298 41.789 42.059 0.048 0.000 0.893 198 L HN 0.241 nan 8.230 nan 0.000 0.432 199 S N 0.076 115.784 115.700 0.013 0.000 2.348 199 S HA -0.206 4.266 4.470 0.004 0.000 0.221 199 S C 1.864 176.462 174.600 -0.003 0.000 1.033 199 S CA 1.197 59.401 58.200 0.006 0.000 1.010 199 S CB -0.414 62.786 63.200 -0.001 0.000 0.891 199 S HN 0.408 nan 8.310 nan 0.000 0.442 200 L N 1.231 122.446 121.223 -0.014 0.000 2.079 200 L HA -0.147 4.195 4.340 0.004 0.000 0.210 200 L C 2.491 179.343 176.870 -0.031 0.000 1.081 200 L CA 1.470 56.294 54.840 -0.028 0.000 0.752 200 L CB -1.115 40.916 42.059 -0.046 0.000 0.896 200 L HN 0.471 nan 8.230 nan 0.000 0.433 201 G N 0.029 108.816 108.800 -0.023 0.000 2.480 201 G HA2 -0.291 3.672 3.960 0.004 0.000 0.216 201 G HA3 -0.291 3.672 3.960 0.004 0.000 0.216 201 G C 1.488 176.373 174.900 -0.024 0.000 1.200 201 G CA 0.910 45.995 45.100 -0.024 0.000 0.782 201 G HN 0.362 nan 8.290 nan 0.000 0.554 202 L N 0.915 122.136 121.223 -0.004 0.000 2.201 202 L HA -0.050 4.292 4.340 0.004 0.000 0.212 202 L C 3.088 179.949 176.870 -0.014 0.000 1.105 202 L CA 1.130 55.969 54.840 -0.002 0.000 0.775 202 L CB -0.297 41.776 42.059 0.023 0.000 0.913 202 L HN 0.409 nan 8.230 nan 0.000 0.440 203 S N 0.269 115.960 115.700 -0.015 0.000 2.383 203 S HA -0.086 4.386 4.470 0.004 0.000 0.227 203 S C 1.903 176.486 174.600 -0.029 0.000 1.026 203 S CA 0.878 59.068 58.200 -0.017 0.000 0.981 203 S CB -0.070 63.121 63.200 -0.014 0.000 0.818 203 S HN 0.367 nan 8.310 nan 0.000 0.472 204 I N 0.662 121.206 120.570 -0.043 0.000 2.716 204 I HA 0.053 4.225 4.170 0.004 0.000 0.259 204 I C 1.493 177.552 176.117 -0.096 0.000 1.172 204 I CA 0.707 61.973 61.300 -0.056 0.000 1.478 204 I CB -0.023 37.944 38.000 -0.055 0.000 1.104 204 I HN 0.308 nan 8.210 nan 0.000 0.439 205 L N -0.008 121.143 121.223 -0.120 0.000 2.592 205 L HA 0.085 4.427 4.340 0.004 0.000 0.227 205 L C 0.694 177.504 176.870 -0.100 0.000 1.127 205 L CA 0.039 54.764 54.840 -0.192 0.000 0.884 205 L CB -0.345 41.595 42.059 -0.198 0.000 1.065 205 L HN 0.325 nan 8.230 nan 0.000 0.457 206 N N 2.169 120.836 118.700 -0.056 0.000 2.686 206 N HA -0.176 4.566 4.740 0.004 0.000 0.261 206 N C -0.404 175.099 175.510 -0.012 0.000 1.001 206 N CA 0.586 53.621 53.050 -0.025 0.000 0.764 206 N CB -0.220 38.256 38.487 -0.019 0.000 0.898 206 N HN 0.330 nan 8.380 nan 0.000 0.544 207 E N 0.577 120.774 120.200 -0.005 0.000 2.249 207 E HA 0.067 4.419 4.350 0.004 0.000 0.280 207 E C 0.051 176.667 176.600 0.026 0.000 1.016 207 E CA -0.422 55.986 56.400 0.014 0.000 0.830 207 E CB 0.718 30.434 29.700 0.027 0.000 1.081 207 E HN 0.214 nan 8.360 nan 0.000 0.395 208 D N 2.461 122.879 120.400 0.030 0.000 2.924 208 D HA 0.040 4.682 4.640 0.004 0.000 0.239 208 D C -0.442 175.889 176.300 0.052 0.000 1.198 208 D CA 0.320 54.341 54.000 0.035 0.000 0.958 208 D CB -0.627 40.193 40.800 0.032 0.000 1.169 208 D HN 0.286 nan 8.370 nan 0.000 0.438 209 I N 0.232 120.836 120.570 0.057 0.000 2.562 209 I HA 0.408 4.580 4.170 0.004 0.000 0.301 209 I C 0.454 176.611 176.117 0.067 0.000 1.003 209 I CA -1.156 60.191 61.300 0.078 0.000 1.127 209 I CB 1.889 39.952 38.000 0.104 0.000 1.304 209 I HN -0.267 nan 8.210 nan 0.000 0.446 210 R N 4.570 125.116 120.500 0.076 0.000 2.265 210 R HA 0.402 4.745 4.340 0.004 0.000 0.319 210 R C -2.581 173.760 176.300 0.070 0.000 1.006 210 R CA -1.652 54.490 56.100 0.070 0.000 0.880 210 R CB 1.099 31.447 30.300 0.079 0.000 1.077 210 R HN 0.221 nan 8.270 nan 0.000 0.454 211 P HA 0.158 nan 4.420 nan 0.000 0.284 211 P C -0.754 176.592 177.300 0.076 0.000 1.432 211 P CA -0.342 62.791 63.100 0.056 0.000 0.929 211 P CB 1.064 32.787 31.700 0.038 0.000 1.158 212 V N 3.688 123.659 119.914 0.094 0.000 2.472 212 V HA 0.751 4.873 4.120 0.004 0.000 0.290 212 V C 0.831 177.000 176.094 0.124 0.000 1.037 212 V CA -0.270 62.117 62.300 0.146 0.000 0.908 212 V CB 1.754 33.667 31.823 0.151 0.000 0.985 212 V HN 0.637 nan 8.190 nan 0.000 0.454 213 G N 4.818 113.705 108.800 0.145 0.000 2.702 213 G HA2 0.571 4.533 3.960 0.004 0.000 0.295 213 G HA3 0.571 4.533 3.960 0.004 0.000 0.295 213 G C -0.806 174.158 174.900 0.106 0.000 1.446 213 G CA -0.470 44.686 45.100 0.093 0.000 0.983 213 G HN 0.461 nan 8.290 nan 0.000 0.520 214 I N 3.002 123.638 120.570 0.109 0.000 2.243 214 I HA 0.269 4.441 4.170 0.004 0.000 0.297 214 I C 1.260 177.423 176.117 0.076 0.000 1.161 214 I CA -1.237 60.138 61.300 0.126 0.000 1.298 214 I CB -0.223 37.836 38.000 0.098 0.000 1.475 214 I HN 0.532 nan 8.210 nan 0.000 0.561 215 A N 5.346 128.125 122.820 -0.070 0.000 2.587 215 A HA 0.202 4.524 4.320 0.004 0.000 0.235 215 A C 1.120 178.710 177.584 0.009 0.000 1.044 215 A CA 0.428 52.382 52.037 -0.139 0.000 0.754 215 A CB 0.298 19.007 19.000 -0.486 0.000 0.968 215 A HN 0.817 nan 8.150 nan 0.000 0.509 216 V N 0.533 120.479 119.914 0.053 0.000 3.276 216 V HA 0.644 4.767 4.120 0.004 0.000 0.319 216 V C 0.612 176.794 176.094 0.146 0.000 1.427 216 V CA 0.894 63.252 62.300 0.097 0.000 1.102 216 V CB -0.657 31.183 31.823 0.028 0.000 1.020 216 V HN 1.447 nan 8.190 nan 0.000 0.456 217 G N 0.405 109.263 108.800 0.097 0.000 3.453 217 G HA2 0.314 4.276 3.960 0.004 0.000 0.165 217 G HA3 0.314 4.276 3.960 0.004 0.000 0.165 217 G C -0.096 174.847 174.900 0.072 0.000 1.220 217 G CA -0.262 44.908 45.100 0.116 0.000 1.305 217 G HN 0.370 nan 8.290 nan 0.000 0.695 218 R N -0.972 119.550 120.500 0.036 0.000 3.251 218 R HA 0.396 4.739 4.340 0.004 0.000 0.284 218 R C 0.447 176.839 176.300 0.155 0.000 1.053 218 R CA 1.515 57.660 56.100 0.074 0.000 1.173 218 R CB -0.082 30.233 30.300 0.025 0.000 1.144 218 R HN 0.521 nan 8.270 nan 0.000 0.529 219 F N -2.968 116.980 119.950 -0.003 0.000 1.816 219 F HA 0.047 4.576 4.527 0.004 0.000 0.242 219 F C 1.451 177.241 175.800 -0.018 0.000 1.274 219 F CA 0.204 58.200 58.000 -0.007 0.000 1.218 219 F CB -0.610 38.388 39.000 -0.004 0.000 2.085 219 F HN 0.725 nan 8.300 nan 0.000 0.106 220 G N 1.094 109.964 108.800 0.116 0.000 3.725 220 G HA2 -0.459 3.503 3.960 0.004 0.000 0.331 220 G HA3 -0.459 3.503 3.960 0.004 0.000 0.331 220 G C 0.716 175.605 174.900 -0.018 0.000 0.871 220 G CA 2.016 47.090 45.100 -0.043 0.000 0.725 220 G HN 0.554 nan 8.290 nan 0.000 1.346 221 E N -1.673 118.528 120.200 0.001 0.000 2.207 221 E HA 0.157 4.509 4.350 0.004 0.000 0.197 221 E C 2.525 179.138 176.600 0.021 0.000 0.914 221 E CA 0.931 57.332 56.400 0.002 0.000 0.914 221 E CB -0.588 29.104 29.700 -0.013 0.000 0.893 221 E HN 0.405 nan 8.360 nan 0.000 0.479 222 V N 1.042 120.968 119.914 0.020 0.000 2.370 222 V HA -0.309 3.813 4.120 0.004 0.000 0.252 222 V C 2.306 178.413 176.094 0.021 0.000 1.068 222 V CA 2.566 64.875 62.300 0.015 0.000 1.061 222 V CB -0.376 31.455 31.823 0.014 0.000 0.656 222 V HN 0.544 nan 8.190 nan 0.000 0.455 223 M N -1.133 118.499 119.600 0.053 0.000 2.160 223 M HA -0.070 4.412 4.480 0.004 0.000 0.264 223 M C 2.073 178.407 176.300 0.057 0.000 1.073 223 M CA 2.616 57.950 55.300 0.057 0.000 1.142 223 M CB -0.407 32.266 32.600 0.121 0.000 1.358 223 M HN 0.320 nan 8.290 nan 0.000 0.422 224 T N -0.462 114.143 114.554 0.085 0.000 2.571 224 T HA -0.121 4.231 4.350 0.004 0.000 0.255 224 T C 1.817 176.530 174.700 0.022 0.000 1.100 224 T CA 1.865 64.001 62.100 0.060 0.000 1.199 224 T CB -0.543 68.360 68.868 0.059 0.000 0.870 224 T HN 0.535 nan 8.240 nan 0.000 0.399 225 S N 0.627 116.334 115.700 0.012 0.000 2.393 225 S HA -0.267 4.205 4.470 0.004 0.000 0.234 225 S C 2.080 176.678 174.600 -0.003 0.000 1.064 225 S CA 2.419 60.620 58.200 0.000 0.000 1.088 225 S CB -0.434 62.764 63.200 -0.003 0.000 0.939 225 S HN 0.504 nan 8.310 nan 0.000 0.448 226 K N -0.077 120.321 120.400 -0.004 0.000 2.057 226 K HA -0.130 4.192 4.320 0.004 0.000 0.207 226 K C 2.182 178.773 176.600 -0.015 0.000 1.049 226 K CA 1.634 57.914 56.287 -0.012 0.000 0.931 226 K CB -0.378 32.111 32.500 -0.018 0.000 0.714 226 K HN 0.404 nan 8.250 nan 0.000 0.440 227 L N 1.834 123.050 121.223 -0.012 0.000 2.141 227 L HA -0.148 4.194 4.340 0.004 0.000 0.209 227 L C 1.485 178.348 176.870 -0.012 0.000 1.094 227 L CA 1.817 56.648 54.840 -0.016 0.000 0.763 227 L CB -0.447 41.605 42.059 -0.012 0.000 0.908 227 L HN 0.215 nan 8.230 nan 0.000 0.437 228 D N -0.450 119.946 120.400 -0.007 0.000 2.078 228 D HA -0.261 4.381 4.640 0.004 0.000 0.193 228 D C 1.852 178.147 176.300 -0.009 0.000 0.990 228 D CA 1.846 55.841 54.000 -0.007 0.000 0.827 228 D CB -0.386 40.411 40.800 -0.006 0.000 0.975 228 D HN 0.570 nan 8.370 nan 0.000 0.451 229 N N 0.347 119.042 118.700 -0.009 0.000 2.289 229 N HA -0.103 4.639 4.740 0.004 0.000 0.184 229 N C 2.076 177.581 175.510 -0.009 0.000 1.016 229 N CA 0.040 53.085 53.050 -0.008 0.000 0.872 229 N CB 0.095 38.577 38.487 -0.008 0.000 0.973 229 N HN 0.079 nan 8.380 nan 0.000 0.433 230 L N 1.470 122.685 121.223 -0.013 0.000 1.921 230 L HA -0.201 4.141 4.340 0.004 0.000 0.219 230 L C 2.571 179.431 176.870 -0.016 0.000 1.081 230 L CA 1.689 56.520 54.840 -0.016 0.000 0.771 230 L CB -0.699 41.346 42.059 -0.022 0.000 0.888 230 L HN 0.306 nan 8.230 nan 0.000 0.433 231 I N -1.174 119.385 120.570 -0.019 0.000 2.290 231 I HA -0.393 3.779 4.170 0.004 0.000 0.253 231 I C 2.486 178.593 176.117 -0.016 0.000 1.112 231 I CA 1.997 63.284 61.300 -0.021 0.000 1.377 231 I CB -0.461 37.528 38.000 -0.019 0.000 1.060 231 I HN 0.375 nan 8.210 nan 0.000 0.428 232 K N 0.993 121.386 120.400 -0.011 0.000 2.097 232 K HA -0.197 4.125 4.320 0.004 0.000 0.206 232 K C 1.908 178.507 176.600 -0.001 0.000 1.049 232 K CA 2.045 58.328 56.287 -0.006 0.000 0.933 232 K CB -0.068 32.429 32.500 -0.004 0.000 0.717 232 K HN 0.629 nan 8.250 nan 0.000 0.442 233 E N -0.261 119.939 120.200 -0.000 0.000 2.086 233 E HA -0.068 4.285 4.350 0.004 0.000 0.190 233 E C 1.958 178.567 176.600 0.014 0.000 0.975 233 E CA 0.682 57.088 56.400 0.010 0.000 0.813 233 E CB -0.020 29.687 29.700 0.012 0.000 0.768 233 E HN 0.339 nan 8.360 nan 0.000 0.457 234 A N 1.609 124.426 122.820 -0.004 0.000 2.019 234 A HA -0.024 4.298 4.320 0.004 0.000 0.219 234 A C 2.278 179.844 177.584 -0.030 0.000 1.164 234 A CA 1.404 53.427 52.037 -0.023 0.000 0.644 234 A CB -0.383 18.581 19.000 -0.061 0.000 0.805 234 A HN 0.245 nan 8.150 nan 0.000 0.449 235 A N -1.039 121.769 122.820 -0.020 0.000 2.238 235 A HA 0.147 4.470 4.320 0.004 0.000 0.208 235 A C 1.621 179.209 177.584 0.006 0.000 1.177 235 A CA 1.015 53.042 52.037 -0.016 0.000 0.804 235 A CB -0.217 18.774 19.000 -0.015 0.000 0.823 235 A HN 0.622 nan 8.150 nan 0.000 0.482 236 E N -1.042 119.170 120.200 0.021 0.000 2.290 236 E HA 0.187 4.539 4.350 0.004 0.000 0.199 236 E C 1.607 178.248 176.600 0.069 0.000 0.912 236 E CA -0.183 56.238 56.400 0.036 0.000 0.924 236 E CB 0.004 29.722 29.700 0.030 0.000 0.901 236 E HN 0.496 nan 8.360 nan 0.000 0.487 237 L N 1.001 122.278 121.223 0.091 0.000 2.187 237 L HA -0.111 4.231 4.340 0.004 0.000 0.213 237 L C 1.502 178.547 176.870 0.291 0.000 1.100 237 L CA 1.128 56.087 54.840 0.198 0.000 0.765 237 L CB 0.108 42.301 42.059 0.224 0.000 0.904 237 L HN 0.187 nan 8.230 nan 0.000 0.437 238 L N -1.030 120.270 121.223 0.129 0.000 2.769 238 L HA 0.277 4.619 4.340 0.004 0.000 0.240 238 L C 0.916 177.834 176.870 0.080 0.000 1.163 238 L CA 0.023 54.925 54.840 0.103 0.000 0.962 238 L CB 0.025 42.054 42.059 -0.051 0.000 1.258 238 L HN 0.261 nan 8.230 nan 0.000 0.513 239 G N 1.918 110.762 108.800 0.073 0.000 2.325 239 G HA2 -0.156 3.806 3.960 0.004 0.000 0.274 239 G HA3 -0.156 3.806 3.960 0.004 0.000 0.274 239 G C -0.465 174.455 174.900 0.032 0.000 0.921 239 G CA 0.680 45.809 45.100 0.050 0.000 1.340 239 G HN 0.307 nan 8.290 nan 0.000 0.447 240 V N 0.556 120.482 119.914 0.020 0.000 3.000 240 V HA 0.798 4.920 4.120 0.004 0.000 0.300 240 V C -0.013 176.084 176.094 0.004 0.000 1.251 240 V CA -0.846 61.459 62.300 0.009 0.000 0.972 240 V CB 1.811 33.633 31.823 -0.000 0.000 1.065 240 V HN 0.855 nan 8.190 nan 0.000 0.431 241 K N 3.358 123.760 120.400 0.004 0.000 2.414 241 K HA 0.429 4.751 4.320 0.004 0.000 0.272 241 K C -0.636 175.962 176.600 -0.003 0.000 0.993 241 K CA 0.664 56.952 56.287 0.002 0.000 0.964 241 K CB 1.295 33.796 32.500 0.003 0.000 0.925 241 K HN 1.041 nan 8.250 nan 0.000 0.487 242 V N 4.224 124.136 119.914 -0.002 0.000 2.407 242 V HA 0.291 4.413 4.120 0.004 0.000 0.278 242 V C -1.011 175.081 176.094 -0.004 0.000 1.037 242 V CA -0.513 61.784 62.300 -0.005 0.000 0.900 242 V CB 1.225 33.045 31.823 -0.005 0.000 0.983 242 V HN 0.826 nan 8.190 nan 0.000 0.459 243 E N 4.838 125.035 120.200 -0.004 0.000 2.197 243 E HA 0.336 4.688 4.350 0.004 0.000 0.281 243 E C -0.163 176.436 176.600 -0.002 0.000 0.995 243 E CA -0.569 55.830 56.400 -0.002 0.000 0.808 243 E CB 1.687 31.386 29.700 -0.001 0.000 1.093 243 E HN 0.576 nan 8.360 nan 0.000 0.394 244 V N 4.277 124.191 119.914 -0.001 0.000 2.964 244 V HA -0.266 3.857 4.120 0.004 0.000 0.286 244 V C 1.574 177.667 176.094 -0.002 0.000 1.363 244 V CA 0.907 63.206 62.300 -0.002 0.000 1.411 244 V CB -0.818 31.005 31.823 -0.001 0.000 0.835 244 V HN 0.698 nan 8.190 nan 0.000 0.487 245 R N 7.423 127.920 120.500 -0.004 0.000 2.973 245 R HA 0.095 4.437 4.340 0.004 0.000 0.277 245 R C -1.969 174.329 176.300 -0.002 0.000 1.000 245 R CA -0.567 55.530 56.100 -0.005 0.000 1.175 245 R CB -0.506 29.789 30.300 -0.007 0.000 1.113 245 R HN 0.594 nan 8.270 nan 0.000 0.495 246 P HA 0.159 nan 4.420 nan 0.000 0.328 246 P C -1.166 176.127 177.300 -0.013 0.000 1.305 246 P CA -0.448 62.656 63.100 0.006 0.000 0.745 246 P CB 0.519 32.227 31.700 0.013 0.000 1.462 247 E N -0.258 119.938 120.200 -0.007 0.000 2.129 247 E HA 0.440 4.793 4.350 0.004 0.000 0.268 247 E C -0.956 175.589 176.600 -0.092 0.000 0.900 247 E CA -0.695 55.648 56.400 -0.096 0.000 0.755 247 E CB 1.001 30.678 29.700 -0.039 0.000 1.117 247 E HN 0.132 nan 8.360 nan 0.000 0.410 248 L N 4.566 125.708 121.223 -0.137 0.000 2.295 248 L HA 0.370 4.712 4.340 0.004 0.000 0.281 248 L C -1.547 175.291 176.870 -0.052 0.000 1.018 248 L CA -0.430 54.376 54.840 -0.057 0.000 0.841 248 L CB -0.251 41.812 42.059 0.007 0.000 1.218 248 L HN 0.475 nan 8.230 nan 0.000 0.424 249 Y N 2.202 122.529 120.300 0.044 0.000 2.534 249 Y HA 0.558 5.110 4.550 0.003 0.000 0.338 249 Y C 0.320 176.139 175.900 -0.134 0.000 1.279 249 Y CA -0.401 57.774 58.100 0.126 0.000 1.436 249 Y CB 0.850 39.419 38.460 0.182 0.000 1.573 249 Y HN 0.491 nan 8.280 nan 0.000 0.567 250 D N -0.751 119.782 120.400 0.220 0.000 2.936 250 D HA 0.188 4.830 4.640 0.004 0.000 0.238 250 D C -1.778 174.408 176.300 -0.190 0.000 1.248 250 D CA -0.331 53.669 54.000 0.000 0.000 0.903 250 D CB 1.119 42.029 40.800 0.183 0.000 1.544 250 D HN 0.547 nan 8.370 nan 0.000 0.543 251 Y N 1.325 121.641 120.300 0.027 0.000 2.810 251 Y HA 0.052 4.604 4.550 0.004 0.000 0.244 251 Y C 1.857 177.890 175.900 0.222 0.000 1.092 251 Y CA -0.224 57.924 58.100 0.080 0.000 1.130 251 Y CB 0.545 39.103 38.460 0.164 0.000 1.219 251 Y HN 0.369 nan 8.280 nan 0.000 0.616 252 S N -0.957 114.865 115.700 0.203 0.000 2.447 252 S HA -0.176 4.296 4.470 0.004 0.000 0.233 252 S C 0.811 175.625 174.600 0.356 0.000 1.006 252 S CA 0.742 59.082 58.200 0.234 0.000 0.957 252 S CB -0.573 62.712 63.200 0.141 0.000 0.773 252 S HN 0.406 nan 8.310 nan 0.000 0.507 253 F N 1.083 121.070 119.950 0.061 0.000 2.965 253 F HA -0.101 4.428 4.527 0.003 0.000 0.287 253 F C 1.428 177.242 175.800 0.024 0.000 0.790 253 F CA 0.837 58.861 58.000 0.040 0.000 1.279 253 F CB -1.437 37.573 39.000 0.017 0.000 1.409 253 F HN 0.613 nan 8.300 nan 0.000 0.446 254 G N -0.336 108.539 108.800 0.126 0.000 2.882 254 G HA2 0.020 3.982 3.960 0.004 0.000 0.198 254 G HA3 0.020 3.982 3.960 0.004 0.000 0.198 254 G C -0.101 174.863 174.900 0.106 0.000 1.977 254 G CA 0.465 45.623 45.100 0.097 0.000 1.541 254 G HN 1.006 nan 8.290 nan 0.000 0.567 255 E N -1.130 119.142 120.200 0.121 0.000 2.412 255 E HA 0.600 4.952 4.350 0.004 0.000 0.279 255 E C -0.660 176.034 176.600 0.158 0.000 0.984 255 E CA -1.213 55.269 56.400 0.136 0.000 0.788 255 E CB 1.070 30.840 29.700 0.117 0.000 1.277 255 E HN 0.760 nan 8.360 nan 0.000 0.455 256 Y N 1.590 121.910 120.300 0.033 0.000 2.969 256 Y HA 0.184 4.736 4.550 0.004 0.000 0.339 256 Y C 1.580 177.463 175.900 -0.030 0.000 1.272 256 Y CA 2.410 60.514 58.100 0.005 0.000 1.577 256 Y CB 0.326 38.833 38.460 0.078 0.000 1.234 256 Y HN 0.958 nan 8.280 nan 0.000 0.590 257 G N 4.146 112.665 108.800 -0.468 0.000 2.640 257 G HA2 -0.381 3.582 3.960 0.004 0.000 0.226 257 G HA3 -0.381 3.582 3.960 0.004 0.000 0.226 257 G C 0.654 175.346 174.900 -0.347 0.000 1.222 257 G CA 0.259 45.048 45.100 -0.518 0.000 0.729 257 G HN 0.783 nan 8.290 nan 0.000 0.516 258 K N 2.305 122.605 120.400 -0.166 0.000 2.166 258 K HA 0.203 4.526 4.320 0.004 0.000 0.258 258 K C 0.941 177.443 176.600 -0.165 0.000 1.207 258 K CA -0.142 56.079 56.287 -0.111 0.000 1.227 258 K CB -0.672 31.821 32.500 -0.012 0.000 0.872 258 K HN 0.474 nan 8.250 nan 0.000 0.426 259 I N 2.794 123.229 120.570 -0.224 0.000 3.060 259 I HA -0.028 4.144 4.170 0.004 0.000 0.285 259 I C 1.042 177.002 176.117 -0.262 0.000 1.190 259 I CA 0.420 61.555 61.300 -0.274 0.000 1.363 259 I CB 0.875 38.737 38.000 -0.231 0.000 1.396 259 I HN 0.738 nan 8.210 nan 0.000 0.607 260 T N -0.577 113.755 114.554 -0.371 0.000 2.671 260 T HA 0.429 4.781 4.350 0.004 0.000 0.300 260 T C 0.348 174.862 174.700 -0.309 0.000 1.238 260 T CA -0.211 61.677 62.100 -0.352 0.000 1.020 260 T CB 1.240 69.755 68.868 -0.588 0.000 1.503 260 T HN 0.652 nan 8.240 nan 0.000 0.497 261 G N -0.647 108.020 108.800 -0.222 0.000 2.986 261 G HA2 0.237 4.199 3.960 0.004 0.000 0.213 261 G HA3 0.237 4.199 3.960 0.004 0.000 0.213 261 G C 0.698 175.482 174.900 -0.194 0.000 1.156 261 G CA 0.014 45.014 45.100 -0.167 0.000 0.763 261 G HN 0.708 nan 8.290 nan 0.000 0.547 262 E N 0.343 120.374 120.200 -0.281 0.000 2.122 262 E HA 0.025 4.378 4.350 0.004 0.000 0.190 262 E C 2.422 178.723 176.600 -0.498 0.000 0.977 262 E CA 0.384 56.592 56.400 -0.320 0.000 0.820 262 E CB -0.070 29.536 29.700 -0.157 0.000 0.770 262 E HN 0.243 nan 8.360 nan 0.000 0.462 263 V N 0.627 120.170 119.914 -0.617 0.000 2.951 263 V HA 0.026 4.148 4.120 0.004 0.000 0.255 263 V C 1.968 177.890 176.094 -0.286 0.000 1.088 263 V CA 1.285 63.292 62.300 -0.488 0.000 1.109 263 V CB -0.385 31.083 31.823 -0.591 0.000 0.724 263 V HN 0.300 nan 8.190 nan 0.000 0.471 264 A N -0.259 122.406 122.820 -0.259 0.000 1.855 264 A HA -0.162 4.160 4.320 0.004 0.000 0.213 264 A C 2.169 179.682 177.584 -0.119 0.000 1.195 264 A CA 1.510 53.449 52.037 -0.163 0.000 0.610 264 A CB -0.463 18.451 19.000 -0.143 0.000 0.837 264 A HN 0.438 nan 8.150 nan 0.000 0.444 265 Q N -0.410 119.319 119.800 -0.119 0.000 2.096 265 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 265 Q C 1.755 177.723 176.000 -0.054 0.000 0.982 265 Q CA 1.791 57.550 55.803 -0.074 0.000 0.850 265 Q CB -0.521 28.179 28.738 -0.063 0.000 0.901 265 Q HN 0.575 nan 8.270 nan 0.000 0.422 266 I N -0.235 120.293 120.570 -0.069 0.000 2.264 266 I HA -0.233 3.940 4.170 0.004 0.000 0.248 266 I C 1.754 177.865 176.117 -0.011 0.000 1.111 266 I CA 1.199 62.497 61.300 -0.003 0.000 1.382 266 I CB -0.216 37.792 38.000 0.013 0.000 1.060 266 I HN 0.283 nan 8.210 nan 0.000 0.418 267 I N -0.034 120.505 120.570 -0.051 0.000 2.090 267 I HA -0.314 3.859 4.170 0.004 0.000 0.236 267 I C 2.702 178.792 176.117 -0.045 0.000 1.064 267 I CA 1.662 62.929 61.300 -0.054 0.000 1.324 267 I CB -0.581 37.382 38.000 -0.061 0.000 1.044 267 I HN 0.199 nan 8.210 nan 0.000 0.399 268 R N 1.447 121.920 120.500 -0.044 0.000 2.103 268 R HA -0.222 4.120 4.340 0.004 0.000 0.242 268 R C 2.302 178.588 176.300 -0.023 0.000 1.142 268 R CA 1.694 57.773 56.100 -0.035 0.000 0.960 268 R CB -0.117 30.162 30.300 -0.036 0.000 0.858 268 R HN 0.264 nan 8.270 nan 0.000 0.439 269 K N -0.183 120.208 120.400 -0.015 0.000 2.001 269 K HA -0.146 4.176 4.320 0.004 0.000 0.214 269 K C 2.022 178.624 176.600 0.002 0.000 1.050 269 K CA 2.072 58.361 56.287 0.004 0.000 0.934 269 K CB -0.218 32.298 32.500 0.027 0.000 0.718 269 K HN 0.082 nan 8.250 nan 0.000 0.443 270 V N 0.526 120.432 119.914 -0.014 0.000 2.490 270 V HA -0.182 3.941 4.120 0.004 0.000 0.250 270 V C 2.349 178.409 176.094 -0.056 0.000 1.061 270 V CA 2.102 64.362 62.300 -0.067 0.000 1.064 270 V CB -0.950 30.744 31.823 -0.214 0.000 0.670 270 V HN 0.525 nan 8.190 nan 0.000 0.461 271 G N 0.614 109.390 108.800 -0.040 0.000 2.402 271 G HA2 -0.239 3.724 3.960 0.004 0.000 0.216 271 G HA3 -0.239 3.724 3.960 0.004 0.000 0.216 271 G C 1.732 176.626 174.900 -0.009 0.000 1.162 271 G CA 1.575 46.662 45.100 -0.021 0.000 0.777 271 G HN 0.583 nan 8.290 nan 0.000 0.539 272 T N -1.661 112.888 114.554 -0.008 0.000 3.043 272 T HA 0.138 4.491 4.350 0.004 0.000 0.263 272 T C 2.206 176.909 174.700 0.006 0.000 1.094 272 T CA 0.402 62.502 62.100 -0.000 0.000 1.127 272 T CB 0.029 68.896 68.868 -0.001 0.000 0.905 272 T HN 0.289 nan 8.240 nan 0.000 0.490 273 R N 0.381 120.884 120.500 0.004 0.000 2.265 273 R HA 0.260 4.602 4.340 0.004 0.000 0.194 273 R C 1.478 177.784 176.300 0.010 0.000 0.931 273 R CA 0.480 56.586 56.100 0.010 0.000 1.032 273 R CB 0.342 30.651 30.300 0.014 0.000 0.980 273 R HN 0.313 nan 8.270 nan 0.000 0.497 274 E N -1.606 118.595 120.200 0.001 0.000 2.576 274 E HA 0.148 4.500 4.350 0.004 0.000 0.214 274 E C 0.909 177.518 176.600 0.015 0.000 0.859 274 E CA 0.750 57.152 56.400 0.003 0.000 1.399 274 E CB 1.475 31.159 29.700 -0.027 0.000 1.374 274 E HN 0.282 nan 8.360 nan 0.000 0.718 275 G N 2.003 110.810 108.800 0.010 0.000 2.175 275 G HA2 -0.245 3.718 3.960 0.004 0.000 0.244 275 G HA3 -0.245 3.718 3.960 0.004 0.000 0.244 275 G C 0.385 175.305 174.900 0.033 0.000 0.982 275 G CA 0.414 45.528 45.100 0.024 0.000 0.641 275 G HN 0.203 nan 8.290 nan 0.000 0.527 276 I N 0.679 121.262 120.570 0.022 0.000 2.664 276 I HA 0.544 4.717 4.170 0.004 0.000 0.308 276 I C 0.572 176.720 176.117 0.051 0.000 0.984 276 I CA -1.033 60.302 61.300 0.058 0.000 1.213 276 I CB 1.484 39.518 38.000 0.056 0.000 1.379 276 I HN -0.072 nan 8.210 nan 0.000 0.501 277 I N 5.474 126.122 120.570 0.130 0.000 2.428 277 I HA 0.278 4.451 4.170 0.004 0.000 0.279 277 I C -0.304 175.901 176.117 0.146 0.000 1.040 277 I CA -0.332 61.033 61.300 0.109 0.000 1.171 277 I CB 0.559 38.629 38.000 0.118 0.000 1.312 277 I HN 0.282 nan 8.210 nan 0.000 0.470 278 L N 4.607 125.831 121.223 0.001 0.000 2.439 278 L HA 0.387 4.729 4.340 0.004 0.000 0.261 278 L C 0.280 177.177 176.870 0.046 0.000 1.153 278 L CA -0.712 54.097 54.840 -0.051 0.000 0.808 278 L CB 0.317 42.306 42.059 -0.116 0.000 1.126 278 L HN 0.542 nan 8.230 nan 0.000 0.460 279 D N 1.021 121.478 120.400 0.096 0.000 2.217 279 D HA 0.209 4.851 4.640 0.004 0.000 0.248 279 D C -2.258 174.066 176.300 0.040 0.000 1.008 279 D CA -2.008 52.061 54.000 0.114 0.000 0.914 279 D CB 1.975 42.904 40.800 0.215 0.000 1.182 279 D HN 0.258 nan 8.370 nan 0.000 0.451 280 P HA -0.088 nan 4.420 nan 0.000 0.234 280 P C 1.029 178.199 177.300 -0.215 0.000 1.167 280 P CA 0.291 63.311 63.100 -0.135 0.000 0.763 280 P CB 0.454 32.056 31.700 -0.163 0.000 0.835 281 V N -3.349 116.452 119.914 -0.188 0.000 3.477 281 V HA 0.225 4.348 4.120 0.004 0.000 0.297 281 V C 0.648 176.444 176.094 -0.498 0.000 1.433 281 V CA 0.293 62.352 62.300 -0.403 0.000 1.052 281 V CB -0.247 31.222 31.823 -0.590 0.000 0.895 281 V HN -0.113 nan 8.190 nan 0.000 0.438 282 Y N -0.179 120.147 120.300 0.043 0.000 2.807 282 Y HA 0.110 4.662 4.550 0.004 0.000 0.116 282 Y C 2.526 178.499 175.900 0.123 0.000 0.916 282 Y CA 0.844 59.006 58.100 0.103 0.000 1.871 282 Y CB -0.338 38.198 38.460 0.127 0.000 1.213 282 Y HN 0.054 nan 8.280 nan 0.000 0.235 283 T N -1.059 113.698 114.554 0.339 0.000 2.653 283 T HA -0.240 4.112 4.350 0.004 0.000 0.268 283 T C 2.094 176.910 174.700 0.192 0.000 1.035 283 T CA 1.692 63.969 62.100 0.295 0.000 1.154 283 T CB -1.371 67.544 68.868 0.078 0.000 0.862 283 T HN 0.570 nan 8.240 nan 0.000 0.441 284 G N 1.986 110.847 108.800 0.102 0.000 2.513 284 G HA2 -0.258 3.704 3.960 0.004 0.000 0.219 284 G HA3 -0.258 3.704 3.960 0.004 0.000 0.219 284 G C 1.667 176.607 174.900 0.067 0.000 1.160 284 G CA 1.017 46.140 45.100 0.037 0.000 0.767 284 G HN 0.616 nan 8.290 nan 0.000 0.571 285 K N 0.418 120.875 120.400 0.094 0.000 2.365 285 K HA 0.325 4.647 4.320 0.004 0.000 0.197 285 K C 2.679 179.386 176.600 0.177 0.000 1.042 285 K CA 0.542 56.940 56.287 0.185 0.000 0.987 285 K CB 0.128 32.747 32.500 0.198 0.000 0.779 285 K HN 0.286 nan 8.250 nan 0.000 0.484 286 A N 0.512 123.413 122.820 0.135 0.000 1.975 286 A HA -0.048 4.274 4.320 0.004 0.000 0.215 286 A C 1.772 179.257 177.584 -0.165 0.000 1.170 286 A CA 0.578 52.662 52.037 0.078 0.000 0.656 286 A CB -0.338 18.839 19.000 0.295 0.000 0.821 286 A HN 0.285 nan 8.150 nan 0.000 0.449 287 F N -1.016 118.665 119.950 -0.448 0.000 2.293 287 F HA -0.021 4.508 4.527 0.003 0.000 0.297 287 F C 1.943 177.511 175.800 -0.387 0.000 1.089 287 F CA 0.930 58.502 58.000 -0.715 0.000 1.377 287 F CB -0.377 38.173 39.000 -0.749 0.000 1.051 287 F HN 0.378 nan 8.300 nan 0.000 0.511 288 Y N 0.862 120.948 120.300 -0.357 0.000 2.049 288 Y HA -0.063 4.489 4.550 0.004 0.000 0.277 288 Y C 2.589 178.037 175.900 -0.754 0.000 1.143 288 Y CA 1.669 59.545 58.100 -0.375 0.000 1.115 288 Y CB -1.173 37.253 38.460 -0.057 0.000 0.975 288 Y HN 0.043 nan 8.280 nan 0.000 0.487 289 G N 1.587 109.622 108.800 -1.276 0.000 2.547 289 G HA2 -0.323 3.639 3.960 0.004 0.000 0.221 289 G HA3 -0.323 3.639 3.960 0.004 0.000 0.221 289 G C 1.736 176.008 174.900 -1.047 0.000 1.140 289 G CA 1.200 44.983 45.100 -2.195 0.000 0.760 289 G HN 0.488 nan 8.290 nan 0.000 0.583 290 L N 1.063 121.826 121.223 -0.767 0.000 1.990 290 L HA -0.081 4.261 4.340 0.004 0.000 0.213 290 L C 2.889 179.366 176.870 -0.654 0.000 1.072 290 L CA 2.051 56.503 54.840 -0.648 0.000 0.755 290 L CB -1.068 40.525 42.059 -0.776 0.000 0.889 290 L HN 0.207 nan 8.230 nan 0.000 0.432 291 V N 0.029 119.485 119.914 -0.764 0.000 2.548 291 V HA -0.190 3.932 4.120 0.004 0.000 0.249 291 V C 2.462 178.306 176.094 -0.417 0.000 1.055 291 V CA 1.617 63.575 62.300 -0.568 0.000 1.065 291 V CB -0.580 30.940 31.823 -0.504 0.000 0.681 291 V HN 0.468 nan 8.190 nan 0.000 0.462 292 D N 0.398 120.486 120.400 -0.520 0.000 2.084 292 D HA -0.120 4.522 4.640 0.004 0.000 0.199 292 D C 2.058 178.186 176.300 -0.286 0.000 0.981 292 D CA 1.171 54.937 54.000 -0.390 0.000 0.841 292 D CB 0.070 40.614 40.800 -0.427 0.000 0.997 292 D HN 0.245 nan 8.370 nan 0.000 0.454 293 L N 1.317 122.337 121.223 -0.339 0.000 2.129 293 L HA -0.168 4.174 4.340 0.004 0.000 0.212 293 L C 2.553 179.284 176.870 -0.232 0.000 1.087 293 L CA 1.633 56.296 54.840 -0.294 0.000 0.757 293 L CB -0.925 40.879 42.059 -0.425 0.000 0.896 293 L HN 0.037 nan 8.230 nan 0.000 0.434 294 A N -0.710 121.958 122.820 -0.253 0.000 1.877 294 A HA -0.229 4.093 4.320 0.004 0.000 0.216 294 A C 2.468 179.969 177.584 -0.138 0.000 1.186 294 A CA 1.744 53.667 52.037 -0.190 0.000 0.620 294 A CB -0.453 18.414 19.000 -0.222 0.000 0.822 294 A HN 0.359 nan 8.150 nan 0.000 0.443 295 R N -0.106 120.308 120.500 -0.143 0.000 2.081 295 R HA -0.083 4.259 4.340 0.004 0.000 0.235 295 R C 1.469 177.721 176.300 -0.080 0.000 1.131 295 R CA 1.587 57.627 56.100 -0.100 0.000 0.960 295 R CB -0.260 29.983 30.300 -0.095 0.000 0.856 295 R HN 0.453 nan 8.270 nan 0.000 0.436 296 K N 0.268 120.614 120.400 -0.091 0.000 2.611 296 K HA 0.048 4.370 4.320 0.004 0.000 0.193 296 K C 0.600 177.164 176.600 -0.059 0.000 1.026 296 K CA 0.459 56.705 56.287 -0.068 0.000 1.063 296 K CB 0.097 32.553 32.500 -0.074 0.000 0.839 296 K HN 0.336 nan 8.250 nan 0.000 0.505 297 G N 2.235 110.996 108.800 -0.064 0.000 2.422 297 G HA2 -0.299 3.664 3.960 0.004 0.000 0.301 297 G HA3 -0.299 3.664 3.960 0.004 0.000 0.301 297 G C 0.163 175.039 174.900 -0.040 0.000 0.981 297 G CA 0.555 45.626 45.100 -0.048 0.000 0.994 297 G HN 0.557 nan 8.290 nan 0.000 0.514 298 E N -1.259 118.904 120.200 -0.061 0.000 2.501 298 E HA 0.300 4.653 4.350 0.004 0.000 0.201 298 E C 1.978 178.558 176.600 -0.033 0.000 1.016 298 E CA -0.226 56.152 56.400 -0.038 0.000 0.920 298 E CB 0.273 29.949 29.700 -0.039 0.000 1.023 298 E HN 0.603 nan 8.360 nan 0.000 0.474 299 L N -0.800 120.393 121.223 -0.051 0.000 2.701 299 L HA 0.345 4.687 4.340 0.004 0.000 0.238 299 L C 1.007 177.882 176.870 0.008 0.000 1.106 299 L CA 0.060 54.881 54.840 -0.032 0.000 0.898 299 L CB 0.650 42.658 42.059 -0.084 0.000 1.188 299 L HN 0.165 nan 8.230 nan 0.000 0.508 300 G N 0.412 109.217 108.800 0.009 0.000 2.447 300 G HA2 -0.181 3.781 3.960 0.004 0.000 0.220 300 G HA3 -0.181 3.781 3.960 0.004 0.000 0.220 300 G C 0.091 175.013 174.900 0.036 0.000 1.261 300 G CA -0.208 44.912 45.100 0.034 0.000 1.000 300 G HN 0.038 nan 8.290 nan 0.000 0.515 301 E N 0.294 120.533 120.200 0.064 0.000 2.190 301 E HA 0.061 4.413 4.350 0.004 0.000 0.191 301 E C 0.527 177.195 176.600 0.113 0.000 0.978 301 E CA 0.820 57.264 56.400 0.074 0.000 0.839 301 E CB 0.168 29.916 29.700 0.080 0.000 0.787 301 E HN 0.364 nan 8.360 nan 0.000 0.473 302 K N 1.132 121.633 120.400 0.169 0.000 2.535 302 K HA 0.425 4.748 4.320 0.004 0.000 0.253 302 K C -0.924 175.833 176.600 0.261 0.000 0.953 302 K CA -0.185 56.274 56.287 0.286 0.000 0.863 302 K CB 1.956 34.724 32.500 0.446 0.000 1.111 302 K HN -0.098 nan 8.250 nan 0.000 0.431 303 I N 3.517 124.171 120.570 0.141 0.000 2.377 303 I HA 0.272 4.444 4.170 0.004 0.000 0.293 303 I C -0.553 175.527 176.117 -0.062 0.000 0.987 303 I CA -0.936 60.381 61.300 0.028 0.000 1.185 303 I CB 1.415 39.404 38.000 -0.017 0.000 1.341 303 I HN 0.361 nan 8.210 nan 0.000 0.455 304 L N 7.572 128.642 121.223 -0.256 0.000 2.313 304 L HA 0.440 4.782 4.340 0.004 0.000 0.273 304 L C -1.275 175.541 176.870 -0.089 0.000 1.028 304 L CA -0.418 54.171 54.840 -0.418 0.000 0.871 304 L CB 0.804 42.116 42.059 -1.245 0.000 1.242 304 L HN 0.483 nan 8.230 nan 0.000 0.434 305 F N 6.162 126.063 119.950 -0.083 0.000 2.427 305 F HA 0.438 4.967 4.527 0.004 0.000 0.352 305 F C -0.149 175.658 175.800 0.012 0.000 1.100 305 F CA -0.670 57.330 58.000 0.001 0.000 1.191 305 F CB 0.719 39.785 39.000 0.111 0.000 1.128 305 F HN 0.351 nan 8.300 nan 0.000 0.533 306 I N 7.015 127.209 120.570 -0.627 0.000 2.337 306 I HA 0.082 4.255 4.170 0.004 0.000 0.285 306 I C -0.216 175.436 176.117 -0.775 0.000 1.041 306 I CA -0.759 60.231 61.300 -0.516 0.000 1.199 306 I CB 0.210 38.107 38.000 -0.172 0.000 1.370 306 I HN 0.511 nan 8.210 nan 0.000 0.470 307 H N 6.023 124.654 119.070 -0.732 0.000 3.145 307 H HA -0.017 4.541 4.556 0.004 0.000 0.288 307 H C 0.969 176.163 175.328 -0.223 0.000 0.969 307 H CA 0.319 56.087 56.048 -0.467 0.000 1.444 307 H CB 0.779 30.426 29.762 -0.193 0.000 1.500 307 H HN 0.677 nan 8.280 nan 0.000 0.552 308 T N 1.659 116.314 114.554 0.169 0.000 3.144 308 T HA 0.300 4.652 4.350 0.004 0.000 0.249 308 T C 1.384 176.205 174.700 0.202 0.000 1.089 308 T CA 0.268 62.442 62.100 0.124 0.000 0.989 308 T CB 0.053 68.932 68.868 0.019 0.000 0.992 308 T HN 0.794 nan 8.240 nan 0.000 0.540 309 G N 1.739 110.821 108.800 0.469 0.000 2.779 309 G HA2 -0.021 3.941 3.960 0.004 0.000 0.284 309 G HA3 -0.021 3.941 3.960 0.004 0.000 0.284 309 G C 1.009 176.125 174.900 0.360 0.000 1.326 309 G CA 0.542 45.785 45.100 0.239 0.000 0.983 309 G HN 1.649 nan 8.290 nan 0.000 0.555 310 G N -0.166 108.766 108.800 0.220 0.000 2.269 310 G HA2 -0.228 3.734 3.960 0.004 0.000 0.277 310 G HA3 -0.228 3.734 3.960 0.004 0.000 0.277 310 G C 1.190 176.261 174.900 0.285 0.000 1.008 310 G CA 1.121 46.368 45.100 0.246 0.000 0.774 310 G HN 1.779 nan 8.290 nan 0.000 0.511 311 I N 0.087 120.821 120.570 0.274 0.000 2.953 311 I HA -0.160 4.013 4.170 0.004 0.000 0.271 311 I C 2.364 178.703 176.117 0.371 0.000 1.286 311 I CA 1.588 63.065 61.300 0.295 0.000 1.449 311 I CB -0.050 38.113 38.000 0.271 0.000 1.086 311 I HN 0.283 nan 8.210 nan 0.000 0.483 312 S N 0.381 116.278 115.700 0.330 0.000 2.371 312 S HA -0.064 4.408 4.470 0.004 0.000 0.224 312 S C 2.009 176.863 174.600 0.423 0.000 1.029 312 S CA 1.088 59.489 58.200 0.335 0.000 0.978 312 S CB -0.578 62.769 63.200 0.244 0.000 0.833 312 S HN 0.678 nan 8.310 nan 0.000 0.466 313 G N 1.387 110.430 108.800 0.405 0.000 2.469 313 G HA2 -0.220 3.742 3.960 0.004 0.000 0.220 313 G HA3 -0.220 3.742 3.960 0.004 0.000 0.220 313 G C 1.370 176.497 174.900 0.378 0.000 1.136 313 G CA 1.550 46.910 45.100 0.433 0.000 0.759 313 G HN 0.482 nan 8.290 nan 0.000 0.562 314 T N 0.200 114.915 114.554 0.267 0.000 2.929 314 T HA -0.010 4.343 4.350 0.004 0.000 0.271 314 T C 1.810 176.553 174.700 0.070 0.000 1.085 314 T CA 0.720 62.898 62.100 0.130 0.000 1.125 314 T CB -0.214 68.696 68.868 0.070 0.000 0.874 314 T HN 0.307 nan 8.240 nan 0.000 0.494 315 F N -0.459 119.573 119.950 0.137 0.000 2.374 315 F HA 0.147 4.676 4.527 0.004 0.000 0.291 315 F C 2.475 178.318 175.800 0.072 0.000 1.084 315 F CA 0.370 58.418 58.000 0.080 0.000 1.413 315 F CB -0.015 39.017 39.000 0.052 0.000 1.099 315 F HN 0.150 nan 8.300 nan 0.000 0.534 316 H N -0.879 118.335 119.070 0.241 0.000 2.357 316 H HA -0.134 4.424 4.556 0.004 0.000 0.301 316 H C 0.898 176.080 175.328 -0.243 0.000 1.082 316 H CA 1.968 58.026 56.048 0.017 0.000 1.342 316 H CB -0.140 29.687 29.762 0.109 0.000 1.389 316 H HN 0.227 nan 8.280 nan 0.000 0.511 317 Y N -1.268 119.139 120.300 0.177 0.000 2.500 317 Y HA 0.270 4.822 4.550 0.004 0.000 0.246 317 Y C 2.385 178.289 175.900 0.005 0.000 1.146 317 Y CA 0.171 58.304 58.100 0.056 0.000 1.230 317 Y CB -0.013 38.416 38.460 -0.052 0.000 1.214 317 Y HN 0.164 nan 8.280 nan 0.000 0.526 318 G N 0.595 109.466 108.800 0.119 0.000 2.773 318 G HA2 -0.365 3.597 3.960 0.004 0.000 0.224 318 G HA3 -0.365 3.597 3.960 0.004 0.000 0.224 318 G C 0.977 175.882 174.900 0.009 0.000 1.078 318 G CA 2.079 47.194 45.100 0.025 0.000 0.724 318 G HN 0.360 nan 8.290 nan 0.000 0.620 319 D N -0.673 119.739 120.400 0.020 0.000 2.262 319 D HA 0.061 4.703 4.640 0.004 0.000 0.212 319 D C 2.250 178.558 176.300 0.013 0.000 0.964 319 D CA 0.812 54.815 54.000 0.005 0.000 0.875 319 D CB -0.077 40.721 40.800 -0.004 0.000 0.996 319 D HN 0.198 nan 8.370 nan 0.000 0.497 320 K N 0.655 121.081 120.400 0.044 0.000 2.360 320 K HA -0.024 4.298 4.320 0.004 0.000 0.201 320 K C 1.368 177.973 176.600 0.008 0.000 1.046 320 K CA 0.854 57.166 56.287 0.042 0.000 0.945 320 K CB -0.249 32.314 32.500 0.104 0.000 0.750 320 K HN 0.191 nan 8.250 nan 0.000 0.464 321 L N -0.455 120.771 121.223 0.005 0.000 2.116 321 L HA 0.043 4.385 4.340 0.004 0.000 0.200 321 L C 1.927 178.777 176.870 -0.033 0.000 1.084 321 L CA 0.484 55.306 54.840 -0.031 0.000 0.766 321 L CB -0.429 41.610 42.059 -0.034 0.000 0.930 321 L HN 0.042 nan 8.230 nan 0.000 0.453 322 L N 0.473 121.680 121.223 -0.026 0.000 2.574 322 L HA -0.209 4.133 4.340 0.004 0.000 0.230 322 L C 2.066 178.922 176.870 -0.023 0.000 1.160 322 L CA 1.077 55.901 54.840 -0.027 0.000 0.807 322 L CB -0.855 41.189 42.059 -0.024 0.000 0.931 322 L HN 0.420 nan 8.230 nan 0.000 0.450 323 S N -1.662 114.025 115.700 -0.022 0.000 2.634 323 S HA 0.197 4.669 4.470 0.004 0.000 0.221 323 S C 0.958 175.543 174.600 -0.025 0.000 0.952 323 S CA -0.180 58.009 58.200 -0.019 0.000 0.930 323 S CB 0.376 63.568 63.200 -0.014 0.000 0.780 323 S HN 0.277 nan 8.310 nan 0.000 0.498 324 L N 0.007 121.210 121.223 -0.033 0.000 3.500 324 L HA 0.509 4.852 4.340 0.004 0.000 0.320 324 L C 0.011 176.856 176.870 -0.042 0.000 1.205 324 L CA 0.216 55.032 54.840 -0.041 0.000 1.117 324 L CB 0.144 42.167 42.059 -0.060 0.000 1.542 324 L HN 0.265 nan 8.230 nan 0.000 0.622 325 L N 0.000 121.200 121.223 -0.038 0.000 2.949 325 L HA 0.000 4.342 4.340 0.004 0.000 0.249 325 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 325 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502