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 1f3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKPVLHYFN ARGRMECIRW LLAAAGVEFE EKFIQSPEDL EKLKKDGNLM DATA SEQUENCE FDQVPMVEID GMKLAQTRAI LNYIATKYDL YGKDMKERAL IDMYSEGILD DATA SEQUENCE LTEMIGQLVL CPPDQREAKT ALAKDRTKNR YLPAFEKVLK SHGQDYLVGN DATA SEQUENCE RLTRVDIHLL EVLLYVEEFD ASLLTPFPLL KAFKSRISSL PNVKKFLQPG DATA SEQUENCE SQRKPPMDAK QIQEARKAFK I 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 G N -0.232 108.588 108.800 0.033 0.000 2.534 2 G HA2 0.380 4.347 3.960 0.011 0.000 0.220 2 G HA3 0.380 4.347 3.960 0.011 0.000 0.220 2 G C 0.141 175.071 174.900 0.050 0.000 1.699 2 G CA -0.031 45.091 45.100 0.037 0.000 0.769 2 G HN 0.726 nan 8.290 nan 0.000 0.632 3 K N 1.506 121.930 120.400 0.040 0.000 2.218 3 K HA 0.361 4.688 4.320 0.011 0.000 0.276 3 K C -2.548 174.097 176.600 0.075 0.000 1.022 3 K CA -1.379 54.942 56.287 0.056 0.000 0.946 3 K CB 1.294 33.812 32.500 0.029 0.000 1.000 3 K HN 0.066 nan 8.250 nan 0.000 0.468 4 P HA 0.038 nan 4.420 nan 0.000 0.271 4 P C -1.007 176.342 177.300 0.081 0.000 1.218 4 P CA -0.285 62.877 63.100 0.103 0.000 0.780 4 P CB 0.660 32.434 31.700 0.124 0.000 0.901 5 V N 4.121 124.056 119.914 0.035 0.000 2.409 5 V HA 0.301 4.428 4.120 0.011 0.000 0.291 5 V C 0.038 176.077 176.094 -0.091 0.000 1.020 5 V CA -0.557 61.713 62.300 -0.050 0.000 0.848 5 V CB 1.187 32.953 31.823 -0.095 0.000 0.990 5 V HN 0.324 nan 8.190 nan 0.000 0.430 6 L N 4.959 126.099 121.223 -0.138 0.000 2.264 6 L HA 0.551 4.897 4.340 0.011 0.000 0.289 6 L C -0.234 176.510 176.870 -0.210 0.000 1.044 6 L CA -0.496 54.274 54.840 -0.117 0.000 0.807 6 L CB 0.721 42.711 42.059 -0.115 0.000 1.192 6 L HN 0.607 nan 8.230 nan 0.000 0.425 7 H N 4.092 123.153 119.070 -0.015 0.000 2.556 7 H HA 0.453 5.015 4.556 0.011 0.000 0.310 7 H C -1.264 174.099 175.328 0.058 0.000 1.057 7 H CA -0.167 55.868 56.048 -0.020 0.000 1.264 7 H CB 1.753 31.492 29.762 -0.038 0.000 1.404 7 H HN 0.517 nan 8.280 nan 0.000 0.462 8 Y N 1.901 122.152 120.300 -0.081 0.000 2.814 8 Y HA 0.149 4.704 4.550 0.009 0.000 0.348 8 Y C -1.319 174.488 175.900 -0.155 0.000 1.245 8 Y CA -1.160 56.831 58.100 -0.181 0.000 1.086 8 Y CB 0.779 39.242 38.460 0.004 0.000 1.373 8 Y HN 0.314 nan 8.280 nan 0.000 0.451 9 F N 1.546 121.318 119.950 -0.296 0.000 2.435 9 F HA 0.179 4.717 4.527 0.017 0.000 0.316 9 F C 0.875 176.813 175.800 0.231 0.000 1.220 9 F CA -0.148 57.783 58.000 -0.115 0.000 1.241 9 F CB 0.225 38.975 39.000 -0.416 0.000 1.234 9 F HN 0.432 nan 8.300 nan 0.000 0.569 10 N N 1.144 119.977 118.700 0.222 0.000 2.807 10 N HA 0.495 5.242 4.740 0.011 0.000 0.259 10 N C -1.178 174.359 175.510 0.045 0.000 1.149 10 N CA 0.137 53.114 53.050 -0.122 0.000 1.042 10 N CB -0.302 37.771 38.487 -0.689 0.000 1.367 10 N HN 0.767 nan 8.380 nan 0.000 0.516 11 A N 2.198 125.165 122.820 0.244 0.000 2.515 11 A HA 0.424 4.751 4.320 0.011 0.000 0.292 11 A C 0.498 178.254 177.584 0.286 0.000 1.065 11 A CA -0.727 51.435 52.037 0.208 0.000 0.641 11 A CB 0.736 19.839 19.000 0.171 0.000 1.306 11 A HN 0.407 nan 8.150 nan 0.000 0.441 12 R N 0.147 120.756 120.500 0.182 0.000 2.078 12 R HA 0.240 4.586 4.340 0.011 0.000 0.224 12 R C 1.737 178.119 176.300 0.137 0.000 1.149 12 R CA 1.930 58.117 56.100 0.145 0.000 0.916 12 R CB -0.695 29.638 30.300 0.055 0.000 0.821 12 R HN 1.838 nan 8.270 nan 0.000 0.434 13 G N 0.518 109.409 108.800 0.153 0.000 2.602 13 G HA2 -0.399 3.567 3.960 0.011 0.000 0.306 13 G HA3 -0.399 3.567 3.960 0.011 0.000 0.306 13 G C 0.437 175.340 174.900 0.005 0.000 1.301 13 G CA 0.871 46.080 45.100 0.181 0.000 0.974 13 G HN 0.451 nan 8.290 nan 0.000 0.547 14 R N -0.722 119.749 120.500 -0.048 0.000 2.275 14 R HA 0.187 4.534 4.340 0.011 0.000 0.199 14 R C 2.490 178.617 176.300 -0.289 0.000 0.989 14 R CA 1.207 57.235 56.100 -0.119 0.000 1.016 14 R CB -0.134 30.161 30.300 -0.009 0.000 0.918 14 R HN 0.409 nan 8.270 nan 0.000 0.473 15 M N 0.910 120.112 119.600 -0.663 0.000 2.447 15 M HA -0.009 4.477 4.480 0.011 0.000 0.264 15 M C 1.754 177.937 176.300 -0.195 0.000 1.095 15 M CA 1.410 56.389 55.300 -0.534 0.000 1.125 15 M CB 0.190 32.269 32.600 -0.868 0.000 1.389 15 M HN -0.139 nan 8.290 nan 0.000 0.459 16 E N -0.204 119.956 120.200 -0.066 0.000 2.118 16 E HA -0.197 4.159 4.350 0.011 0.000 0.195 16 E C 2.146 178.906 176.600 0.266 0.000 0.992 16 E CA 1.967 58.469 56.400 0.170 0.000 0.804 16 E CB -0.578 29.291 29.700 0.282 0.000 0.741 16 E HN 0.741 nan 8.360 nan 0.000 0.458 17 C N -0.747 118.653 119.300 0.166 0.000 2.432 17 C HA 0.087 4.553 4.460 0.011 0.000 0.280 17 C C 2.481 177.547 174.990 0.125 0.000 1.353 17 C CA 0.022 59.147 59.018 0.178 0.000 1.766 17 C CB -1.191 26.568 27.740 0.032 0.000 1.924 17 C HN 0.350 nan 8.230 nan 0.000 0.509 18 I N 1.048 121.617 120.570 -0.001 0.000 2.406 18 I HA -0.068 4.108 4.170 0.011 0.000 0.249 18 I C 3.078 179.066 176.117 -0.214 0.000 1.122 18 I CA 1.145 62.393 61.300 -0.087 0.000 1.431 18 I CB -0.410 37.507 38.000 -0.138 0.000 1.087 18 I HN 0.211 nan 8.210 nan 0.000 0.424 19 R N -0.204 120.153 120.500 -0.239 0.000 2.083 19 R HA -0.216 4.131 4.340 0.011 0.000 0.237 19 R C 2.151 178.168 176.300 -0.471 0.000 1.137 19 R CA 2.066 57.916 56.100 -0.416 0.000 0.951 19 R CB -0.534 29.765 30.300 -0.002 0.000 0.851 19 R HN 0.352 nan 8.270 nan 0.000 0.434 20 W N 0.653 121.733 121.300 -0.367 0.000 2.338 20 W HA -0.197 4.469 4.660 0.009 0.000 0.304 20 W C 2.102 178.395 176.519 -0.377 0.000 1.212 20 W CA 0.618 57.670 57.345 -0.489 0.000 1.264 20 W CB -0.341 29.047 29.460 -0.120 0.000 1.142 20 W HN 0.100 nan 8.180 nan 0.000 0.512 21 L N -0.184 121.053 121.223 0.023 0.000 2.093 21 L HA -0.115 4.232 4.340 0.011 0.000 0.208 21 L C 2.067 178.863 176.870 -0.123 0.000 1.085 21 L CA 1.799 56.618 54.840 -0.034 0.000 0.755 21 L CB -0.903 41.165 42.059 0.015 0.000 0.904 21 L HN -0.017 nan 8.230 nan 0.000 0.435 22 L N -1.079 120.030 121.223 -0.190 0.000 2.056 22 L HA -0.129 4.218 4.340 0.011 0.000 0.207 22 L C 2.656 179.431 176.870 -0.158 0.000 1.078 22 L CA 1.054 55.779 54.840 -0.193 0.000 0.749 22 L CB -0.869 41.066 42.059 -0.206 0.000 0.901 22 L HN 0.326 nan 8.230 nan 0.000 0.433 23 A N 0.271 122.954 122.820 -0.228 0.000 1.873 23 A HA -0.268 4.059 4.320 0.011 0.000 0.218 23 A C 2.526 179.991 177.584 -0.198 0.000 1.193 23 A CA 2.087 53.950 52.037 -0.290 0.000 0.629 23 A CB -0.961 17.458 19.000 -0.968 0.000 0.826 23 A HN 0.406 nan 8.150 nan 0.000 0.447 24 A N -0.440 122.278 122.820 -0.169 0.000 1.940 24 A HA 0.130 4.457 4.320 0.011 0.000 0.219 24 A C 2.385 179.918 177.584 -0.085 0.000 1.176 24 A CA 2.143 54.145 52.037 -0.058 0.000 0.631 24 A CB -0.889 18.113 19.000 0.003 0.000 0.814 24 A HN 1.199 nan 8.150 nan 0.000 0.446 25 A N -2.009 120.725 122.820 -0.143 0.000 2.167 25 A HA 0.374 4.701 4.320 0.011 0.000 0.214 25 A C 1.921 179.385 177.584 -0.199 0.000 1.151 25 A CA 1.345 53.269 52.037 -0.189 0.000 0.735 25 A CB -0.899 17.890 19.000 -0.351 0.000 0.802 25 A HN 1.945 nan 8.150 nan 0.000 0.467 26 G N -1.790 106.914 108.800 -0.160 0.000 2.143 26 G HA2 -0.185 3.781 3.960 0.011 0.000 0.249 26 G HA3 -0.185 3.781 3.960 0.011 0.000 0.249 26 G C 0.091 174.906 174.900 -0.141 0.000 0.981 26 G CA 0.123 45.151 45.100 -0.120 0.000 0.665 26 G HN 0.821 nan 8.290 nan 0.000 0.528 27 V N 1.386 121.176 119.914 -0.206 0.000 2.385 27 V HA 0.318 4.444 4.120 0.011 0.000 0.269 27 V C 0.810 176.890 176.094 -0.024 0.000 1.043 27 V CA -0.518 61.672 62.300 -0.183 0.000 0.906 27 V CB 1.327 32.910 31.823 -0.400 0.000 0.995 27 V HN 0.404 nan 8.190 nan 0.000 0.467 28 E N 4.572 124.749 120.200 -0.038 0.000 2.373 28 E HA 0.421 4.778 4.350 0.011 0.000 0.267 28 E C -0.778 175.825 176.600 0.004 0.000 1.032 28 E CA 0.046 56.394 56.400 -0.087 0.000 0.889 28 E CB 0.884 30.524 29.700 -0.101 0.000 0.984 28 E HN 0.615 nan 8.360 nan 0.000 0.425 29 F N -0.664 119.252 119.950 -0.057 0.000 2.629 29 F HA 0.567 5.100 4.527 0.010 0.000 0.316 29 F C -0.400 175.360 175.800 -0.067 0.000 1.081 29 F CA -1.176 56.791 58.000 -0.056 0.000 0.954 29 F CB 1.072 40.036 39.000 -0.059 0.000 1.337 29 F HN 0.200 nan 8.300 nan 0.000 0.474 30 E N 0.174 120.442 120.200 0.114 0.000 2.249 30 E HA 0.505 4.862 4.350 0.011 0.000 0.263 30 E C -1.434 175.167 176.600 0.003 0.000 0.950 30 E CA -1.108 55.279 56.400 -0.023 0.000 0.827 30 E CB 2.503 32.165 29.700 -0.063 0.000 1.220 30 E HN 0.642 nan 8.360 nan 0.000 0.411 31 E N 1.071 121.158 120.200 -0.187 0.000 2.248 31 E HA 0.312 4.669 4.350 0.011 0.000 0.267 31 E C -1.064 175.179 176.600 -0.596 0.000 0.877 31 E CA -0.752 55.401 56.400 -0.412 0.000 0.759 31 E CB 2.064 31.373 29.700 -0.652 0.000 1.182 31 E HN 0.109 nan 8.360 nan 0.000 0.418 32 K N 3.025 123.086 120.400 -0.565 0.000 2.464 32 K HA 0.312 4.639 4.320 0.011 0.000 0.252 32 K C -0.967 175.462 176.600 -0.285 0.000 1.000 32 K CA -0.555 55.495 56.287 -0.395 0.000 0.951 32 K CB 0.738 33.029 32.500 -0.349 0.000 1.183 32 K HN 0.289 nan 8.250 nan 0.000 0.445 33 F N 2.346 122.303 119.950 0.011 0.000 2.443 33 F HA 0.227 4.762 4.527 0.013 0.000 0.353 33 F C 1.097 176.916 175.800 0.031 0.000 1.101 33 F CA -0.636 57.383 58.000 0.031 0.000 1.226 33 F CB 0.341 39.380 39.000 0.065 0.000 1.140 33 F HN 0.273 nan 8.300 nan 0.000 0.557 34 I N 4.416 125.093 120.570 0.178 0.000 2.308 34 I HA 0.062 4.239 4.170 0.011 0.000 0.293 34 I C 0.888 177.200 176.117 0.326 0.000 1.078 34 I CA 0.021 61.398 61.300 0.128 0.000 1.292 34 I CB 0.660 38.535 38.000 -0.210 0.000 1.423 34 I HN 0.591 nan 8.210 nan 0.000 0.493 35 Q N 3.807 123.795 119.800 0.313 0.000 2.396 35 Q HA 0.135 4.481 4.340 0.011 0.000 0.209 35 Q C 0.330 176.519 176.000 0.315 0.000 0.906 35 Q CA 0.240 56.228 55.803 0.309 0.000 0.927 35 Q CB 0.665 29.512 28.738 0.181 0.000 1.069 35 Q HN 0.770 nan 8.270 nan 0.000 0.523 36 S N -1.037 114.811 115.700 0.247 0.000 2.596 36 S HA 0.379 4.856 4.470 0.011 0.000 0.270 36 S C -2.441 172.007 174.600 -0.254 0.000 1.155 36 S CA -1.160 56.937 58.200 -0.171 0.000 0.827 36 S CB 2.284 65.417 63.200 -0.110 0.000 1.130 36 S HN -0.258 nan 8.310 nan 0.000 0.467 37 P HA -0.119 nan 4.420 nan 0.000 0.218 37 P C 0.834 178.120 177.300 -0.023 0.000 1.148 37 P CA 1.474 64.428 63.100 -0.243 0.000 0.822 37 P CB 0.015 31.544 31.700 -0.286 0.000 0.784 38 E N 0.076 120.244 120.200 -0.053 0.000 2.110 38 E HA -0.154 4.203 4.350 0.011 0.000 0.193 38 E C 1.891 178.514 176.600 0.038 0.000 0.988 38 E CA 1.174 57.572 56.400 -0.003 0.000 0.804 38 E CB -0.789 28.902 29.700 -0.014 0.000 0.745 38 E HN 0.281 nan 8.360 nan 0.000 0.458 39 D N -0.035 120.406 120.400 0.067 0.000 2.117 39 D HA -0.140 4.506 4.640 0.011 0.000 0.197 39 D C 1.937 178.292 176.300 0.092 0.000 0.987 39 D CA 0.664 54.718 54.000 0.089 0.000 0.829 39 D CB -0.223 40.654 40.800 0.130 0.000 0.961 39 D HN 0.094 nan 8.370 nan 0.000 0.460 40 L N 1.460 122.771 121.223 0.147 0.000 2.017 40 L HA -0.137 4.210 4.340 0.011 0.000 0.208 40 L C 2.035 178.952 176.870 0.079 0.000 1.073 40 L CA 1.745 56.663 54.840 0.130 0.000 0.745 40 L CB -0.566 41.651 42.059 0.263 0.000 0.894 40 L HN -0.165 nan 8.230 nan 0.000 0.432 41 E N 0.140 120.385 120.200 0.075 0.000 2.058 41 E HA -0.300 4.056 4.350 0.011 0.000 0.194 41 E C 2.247 178.862 176.600 0.025 0.000 0.997 41 E CA 1.509 57.936 56.400 0.045 0.000 0.801 41 E CB -0.212 29.508 29.700 0.033 0.000 0.746 41 E HN 0.533 nan 8.360 nan 0.000 0.450 42 K N 0.169 120.583 120.400 0.024 0.000 2.097 42 K HA -0.167 4.160 4.320 0.011 0.000 0.206 42 K C 2.206 178.804 176.600 -0.004 0.000 1.049 42 K CA 0.786 57.080 56.287 0.011 0.000 0.933 42 K CB -0.139 32.372 32.500 0.018 0.000 0.717 42 K HN -0.011 nan 8.250 nan 0.000 0.442 43 L N 1.871 123.090 121.223 -0.007 0.000 2.012 43 L HA -0.195 4.151 4.340 0.011 0.000 0.210 43 L C 1.981 178.819 176.870 -0.052 0.000 1.073 43 L CA 1.845 56.656 54.840 -0.050 0.000 0.748 43 L CB -0.440 41.582 42.059 -0.062 0.000 0.891 43 L HN 0.147 nan 8.230 nan 0.000 0.431 44 K N -1.040 119.346 120.400 -0.023 0.000 2.001 44 K HA -0.137 4.190 4.320 0.011 0.000 0.208 44 K C 2.001 178.588 176.600 -0.022 0.000 1.048 44 K CA 1.061 57.336 56.287 -0.020 0.000 0.932 44 K CB -0.192 32.312 32.500 0.006 0.000 0.715 44 K HN 0.120 nan 8.250 nan 0.000 0.437 45 K N 1.161 121.554 120.400 -0.012 0.000 2.152 45 K HA -0.143 4.184 4.320 0.011 0.000 0.206 45 K C 1.048 177.636 176.600 -0.020 0.000 1.048 45 K CA 1.278 57.558 56.287 -0.012 0.000 0.933 45 K CB -0.264 32.234 32.500 -0.004 0.000 0.721 45 K HN 0.189 nan 8.250 nan 0.000 0.447 46 D N -0.143 120.241 120.400 -0.026 0.000 2.324 46 D HA 0.072 4.719 4.640 0.011 0.000 0.235 46 D C 0.645 176.918 176.300 -0.044 0.000 1.095 46 D CA 0.462 54.444 54.000 -0.031 0.000 0.871 46 D CB -0.004 40.779 40.800 -0.029 0.000 0.906 46 D HN 0.351 nan 8.370 nan 0.000 0.522 47 G N 1.299 110.069 108.800 -0.050 0.000 2.225 47 G HA2 -0.320 3.646 3.960 0.011 0.000 0.264 47 G HA3 -0.320 3.646 3.960 0.011 0.000 0.264 47 G C 0.941 175.791 174.900 -0.085 0.000 1.060 47 G CA -0.008 45.054 45.100 -0.062 0.000 0.833 47 G HN 0.305 nan 8.290 nan 0.000 0.498 48 N N -0.772 117.867 118.700 -0.102 0.000 2.405 48 N HA 0.106 4.853 4.740 0.011 0.000 0.175 48 N C 0.782 176.204 175.510 -0.148 0.000 1.051 48 N CA 0.547 53.511 53.050 -0.143 0.000 0.899 48 N CB 0.361 38.723 38.487 -0.209 0.000 1.000 48 N HN 0.488 nan 8.380 nan 0.000 0.451 49 L N 1.396 122.545 121.223 -0.123 0.000 2.316 49 L HA 0.356 4.703 4.340 0.011 0.000 0.280 49 L C 1.409 178.187 176.870 -0.154 0.000 1.006 49 L CA -0.277 54.495 54.840 -0.113 0.000 0.836 49 L CB 2.075 44.096 42.059 -0.064 0.000 1.221 49 L HN -0.092 nan 8.230 nan 0.000 0.418 50 M N 2.802 122.250 119.600 -0.253 0.000 2.106 50 M HA -0.176 4.311 4.480 0.011 0.000 0.259 50 M C 0.239 176.172 176.300 -0.611 0.000 1.068 50 M CA 2.424 57.421 55.300 -0.504 0.000 1.100 50 M CB 0.130 32.278 32.600 -0.753 0.000 1.351 50 M HN 0.483 nan 8.290 nan 0.000 0.404 51 F N 0.382 120.331 119.950 -0.002 0.000 2.855 51 F HA 0.253 4.786 4.527 0.011 0.000 0.317 51 F C 0.032 175.839 175.800 0.012 0.000 1.169 51 F CA -0.947 57.057 58.000 0.007 0.000 1.299 51 F CB -0.181 38.826 39.000 0.013 0.000 0.962 51 F HN 0.124 nan 8.300 nan 0.000 0.506 52 D N 1.034 121.487 120.400 0.089 0.000 2.811 52 D HA -0.229 4.417 4.640 0.011 0.000 0.231 52 D C 0.112 176.468 176.300 0.094 0.000 1.157 52 D CA 1.046 55.088 54.000 0.070 0.000 0.716 52 D CB -0.826 40.016 40.800 0.071 0.000 1.077 52 D HN 0.450 nan 8.370 nan 0.000 0.428 53 Q N -1.377 118.491 119.800 0.114 0.000 2.528 53 Q HA 0.725 5.072 4.340 0.011 0.000 0.289 53 Q C -0.101 175.959 176.000 0.101 0.000 1.091 53 Q CA -1.105 54.771 55.803 0.122 0.000 0.797 53 Q CB 2.808 31.644 28.738 0.163 0.000 1.466 53 Q HN 0.071 nan 8.270 nan 0.000 0.436 54 V N -2.732 117.253 119.914 0.117 0.000 3.046 54 V HA 0.677 4.804 4.120 0.011 0.000 0.316 54 V C -2.678 173.597 176.094 0.302 0.000 1.104 54 V CA -2.768 59.625 62.300 0.156 0.000 1.006 54 V CB 1.004 32.865 31.823 0.063 0.000 1.058 54 V HN 0.586 nan 8.190 nan 0.000 0.440 55 P HA 0.244 nan 4.420 nan 0.000 0.265 55 P C -0.677 176.702 177.300 0.131 0.000 1.187 55 P CA 0.148 63.381 63.100 0.221 0.000 0.766 55 P CB 0.205 31.928 31.700 0.039 0.000 0.820 56 M N 3.211 122.886 119.600 0.124 0.000 2.324 56 M HA 0.384 4.871 4.480 0.011 0.000 0.288 56 M C -2.077 174.297 176.300 0.124 0.000 1.097 56 M CA -0.834 54.513 55.300 0.078 0.000 0.928 56 M CB 2.214 34.816 32.600 0.004 0.000 1.648 56 M HN 0.015 nan 8.290 nan 0.000 0.460 57 V N 4.332 124.293 119.914 0.077 0.000 2.531 57 V HA 0.402 4.529 4.120 0.011 0.000 0.301 57 V C -0.453 175.681 176.094 0.066 0.000 1.034 57 V CA -0.738 61.611 62.300 0.081 0.000 0.865 57 V CB 2.170 34.009 31.823 0.027 0.000 0.995 57 V HN 0.794 nan 8.190 nan 0.000 0.424 58 E N 5.096 125.358 120.200 0.104 0.000 2.152 58 E HA 0.599 4.955 4.350 0.011 0.000 0.285 58 E C -0.707 175.920 176.600 0.045 0.000 1.043 58 E CA -0.062 56.377 56.400 0.065 0.000 0.839 58 E CB 1.896 31.659 29.700 0.105 0.000 1.069 58 E HN 0.553 nan 8.360 nan 0.000 0.399 59 I N 2.137 122.714 120.570 0.011 0.000 2.743 59 I HA 0.077 4.254 4.170 0.011 0.000 0.292 59 I C -1.205 174.912 176.117 -0.001 0.000 1.343 59 I CA -0.537 60.786 61.300 0.040 0.000 1.038 59 I CB 1.806 39.864 38.000 0.096 0.000 1.311 59 I HN 0.389 nan 8.210 nan 0.000 0.426 60 D N 5.767 126.199 120.400 0.053 0.000 2.702 60 D HA -0.201 4.446 4.640 0.011 0.000 0.233 60 D C 0.977 177.271 176.300 -0.009 0.000 1.164 60 D CA 1.825 55.851 54.000 0.043 0.000 0.638 60 D CB -1.075 39.788 40.800 0.103 0.000 1.041 60 D HN 1.246 nan 8.370 nan 0.000 0.422 61 G N -1.513 107.281 108.800 -0.011 0.000 2.179 61 G HA2 -0.347 3.620 3.960 0.011 0.000 0.260 61 G HA3 -0.347 3.620 3.960 0.011 0.000 0.260 61 G C 0.355 175.224 174.900 -0.051 0.000 0.977 61 G CA 0.671 45.756 45.100 -0.024 0.000 0.641 61 G HN 0.458 nan 8.290 nan 0.000 0.533 62 M N -0.565 118.986 119.600 -0.081 0.000 2.578 62 M HA 0.503 4.990 4.480 0.011 0.000 0.321 62 M C 0.126 176.377 176.300 -0.082 0.000 1.182 62 M CA -0.584 54.652 55.300 -0.107 0.000 0.965 62 M CB 1.915 34.400 32.600 -0.192 0.000 1.694 62 M HN -0.051 nan 8.290 nan 0.000 0.461 63 K N 2.386 122.735 120.400 -0.084 0.000 2.432 63 K HA 0.357 4.683 4.320 0.011 0.000 0.226 63 K C -1.367 175.183 176.600 -0.084 0.000 1.057 63 K CA -0.527 55.715 56.287 -0.074 0.000 1.034 63 K CB 0.561 33.007 32.500 -0.090 0.000 1.561 63 K HN 0.362 nan 8.250 nan 0.000 0.492 64 L N 2.621 123.798 121.223 -0.075 0.000 2.315 64 L HA 0.300 4.647 4.340 0.011 0.000 0.283 64 L C -0.229 176.628 176.870 -0.021 0.000 1.089 64 L CA 0.216 55.014 54.840 -0.070 0.000 0.833 64 L CB 0.397 42.392 42.059 -0.108 0.000 1.170 64 L HN 0.541 nan 8.230 nan 0.000 0.442 65 A N 4.104 126.920 122.820 -0.007 0.000 2.261 65 A HA 0.803 5.129 4.320 0.011 0.000 0.323 65 A C -0.690 176.952 177.584 0.097 0.000 1.107 65 A CA -0.385 51.681 52.037 0.049 0.000 0.883 65 A CB 0.716 19.751 19.000 0.058 0.000 1.251 65 A HN 0.663 nan 8.150 nan 0.000 0.502 66 Q N -0.615 119.261 119.800 0.128 0.000 2.476 66 Q HA -0.112 4.235 4.340 0.011 0.000 0.256 66 Q C 0.795 176.836 176.000 0.068 0.000 1.269 66 Q CA 0.815 56.687 55.803 0.116 0.000 0.627 66 Q CB -1.851 26.973 28.738 0.142 0.000 0.751 66 Q HN 1.080 nan 8.270 nan 0.000 0.317 67 T N 2.094 116.677 114.554 0.048 0.000 2.592 67 T HA -0.276 4.080 4.350 0.011 0.000 0.267 67 T C 1.683 176.389 174.700 0.010 0.000 1.060 67 T CA 2.106 64.213 62.100 0.012 0.000 1.167 67 T CB -0.026 68.837 68.868 -0.008 0.000 0.863 67 T HN 0.478 nan 8.240 nan 0.000 0.431 68 R N 0.778 121.286 120.500 0.014 0.000 2.120 68 R HA 0.082 4.429 4.340 0.011 0.000 0.234 68 R C 2.815 179.147 176.300 0.053 0.000 1.123 68 R CA 1.087 57.198 56.100 0.017 0.000 0.975 68 R CB -0.423 29.889 30.300 0.019 0.000 0.866 68 R HN 0.416 nan 8.270 nan 0.000 0.446 69 A N 1.134 123.995 122.820 0.068 0.000 1.898 69 A HA -0.112 4.215 4.320 0.011 0.000 0.216 69 A C 2.101 179.752 177.584 0.111 0.000 1.181 69 A CA 1.058 53.151 52.037 0.093 0.000 0.620 69 A CB -0.348 18.703 19.000 0.085 0.000 0.819 69 A HN 0.149 nan 8.150 nan 0.000 0.442 70 I N -0.322 120.298 120.570 0.083 0.000 2.142 70 I HA -0.263 3.914 4.170 0.011 0.000 0.240 70 I C 2.411 178.595 176.117 0.112 0.000 1.078 70 I CA 1.195 62.552 61.300 0.094 0.000 1.343 70 I CB -0.380 37.647 38.000 0.044 0.000 1.046 70 I HN 0.279 nan 8.210 nan 0.000 0.405 71 L N 0.525 121.781 121.223 0.056 0.000 2.042 71 L HA -0.258 4.088 4.340 0.011 0.000 0.210 71 L C 2.313 179.194 176.870 0.018 0.000 1.076 71 L CA 1.383 56.240 54.840 0.030 0.000 0.749 71 L CB -0.794 41.255 42.059 -0.018 0.000 0.893 71 L HN 0.340 nan 8.230 nan 0.000 0.432 72 N N -0.852 117.885 118.700 0.062 0.000 2.120 72 N HA -0.228 4.518 4.740 0.011 0.000 0.188 72 N C 1.695 177.311 175.510 0.177 0.000 1.024 72 N CA 1.202 54.327 53.050 0.127 0.000 0.852 72 N CB -0.466 38.162 38.487 0.236 0.000 1.003 72 N HN 0.312 nan 8.380 nan 0.000 0.424 73 Y N 1.382 121.726 120.300 0.073 0.000 2.163 73 Y HA -0.025 4.531 4.550 0.011 0.000 0.288 73 Y C 2.137 178.060 175.900 0.037 0.000 1.136 73 Y CA 1.264 59.396 58.100 0.054 0.000 1.147 73 Y CB -0.409 38.071 38.460 0.032 0.000 0.987 73 Y HN -0.043 nan 8.280 nan 0.000 0.509 74 I N -0.038 120.587 120.570 0.092 0.000 2.179 74 I HA -0.348 3.829 4.170 0.011 0.000 0.242 74 I C 2.654 178.794 176.117 0.039 0.000 1.088 74 I CA 1.328 62.681 61.300 0.089 0.000 1.357 74 I CB -0.759 37.347 38.000 0.177 0.000 1.051 74 I HN 0.317 nan 8.210 nan 0.000 0.409 75 A N 0.210 123.019 122.820 -0.018 0.000 1.902 75 A HA -0.214 4.113 4.320 0.011 0.000 0.217 75 A C 2.386 179.984 177.584 0.023 0.000 1.181 75 A CA 2.506 54.506 52.037 -0.060 0.000 0.623 75 A CB -1.116 17.670 19.000 -0.357 0.000 0.818 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 T N -0.502 114.085 114.554 0.056 0.000 2.746 76 T HA -0.133 4.224 4.350 0.011 0.000 0.267 76 T C 1.982 176.562 174.700 -0.200 0.000 1.039 76 T CA 1.629 63.733 62.100 0.006 0.000 1.142 76 T CB -0.172 68.675 68.868 -0.035 0.000 0.866 76 T HN 0.590 nan 8.240 nan 0.000 0.444 77 K N 0.095 120.235 120.400 -0.432 0.000 2.063 77 K HA -0.110 4.217 4.320 0.011 0.000 0.208 77 K C 0.778 177.004 176.600 -0.625 0.000 1.048 77 K CA 1.361 57.255 56.287 -0.655 0.000 0.928 77 K CB -0.098 31.784 32.500 -1.030 0.000 0.713 77 K HN 0.391 nan 8.250 nan 0.000 0.442 78 Y N 1.274 121.515 120.300 -0.098 0.000 2.683 78 Y HA 0.144 4.701 4.550 0.011 0.000 0.297 78 Y C -0.517 175.351 175.900 -0.053 0.000 1.147 78 Y CA -0.601 57.460 58.100 -0.064 0.000 1.274 78 Y CB 0.249 38.675 38.460 -0.057 0.000 1.143 78 Y HN 0.119 nan 8.280 nan 0.000 0.527 79 D N 0.368 120.779 120.400 0.019 0.000 2.723 79 D HA -0.213 4.433 4.640 0.011 0.000 0.236 79 D C 0.171 176.488 176.300 0.028 0.000 1.138 79 D CA 0.773 54.784 54.000 0.018 0.000 0.676 79 D CB -1.144 39.660 40.800 0.005 0.000 1.069 79 D HN 0.449 nan 8.370 nan 0.000 0.430 80 L N -0.712 120.538 121.223 0.044 0.000 2.965 80 L HA 0.100 4.446 4.340 0.011 0.000 0.254 80 L C 0.681 177.579 176.870 0.047 0.000 1.220 80 L CA -0.202 54.643 54.840 0.008 0.000 1.023 80 L CB 0.241 42.283 42.059 -0.028 0.000 1.355 80 L HN 0.019 nan 8.230 nan 0.000 0.545 81 Y N 0.844 121.124 120.300 -0.034 0.000 2.720 81 Y HA 0.480 5.037 4.550 0.012 0.000 0.268 81 Y C 1.106 176.985 175.900 -0.034 0.000 1.142 81 Y CA -0.495 57.588 58.100 -0.027 0.000 1.193 81 Y CB 0.217 38.659 38.460 -0.029 0.000 1.176 81 Y HN 0.210 nan 8.280 nan 0.000 0.542 82 G N 1.423 110.298 108.800 0.125 0.000 2.741 82 G HA2 -0.317 3.649 3.960 0.011 0.000 0.222 82 G HA3 -0.317 3.649 3.960 0.011 0.000 0.222 82 G C 0.737 175.640 174.900 0.005 0.000 1.364 82 G CA 0.043 45.171 45.100 0.047 0.000 0.866 82 G HN 0.431 nan 8.290 nan 0.000 0.555 83 K N -0.337 120.053 120.400 -0.017 0.000 2.360 83 K HA 0.429 4.756 4.320 0.011 0.000 0.196 83 K C 0.353 176.926 176.600 -0.046 0.000 1.049 83 K CA 1.118 57.387 56.287 -0.030 0.000 1.049 83 K CB 0.503 32.989 32.500 -0.024 0.000 0.881 83 K HN 0.906 nan 8.250 nan 0.000 0.542 84 D N -0.387 119.979 120.400 -0.058 0.000 2.713 84 D HA 0.013 4.659 4.640 0.011 0.000 0.306 84 D C 0.875 177.119 176.300 -0.093 0.000 1.299 84 D CA -0.817 53.141 54.000 -0.070 0.000 0.823 84 D CB 0.230 41.001 40.800 -0.048 0.000 1.353 84 D HN 0.002 nan 8.370 nan 0.000 0.447 85 M N -0.890 118.655 119.600 -0.090 0.000 2.279 85 M HA 0.015 4.502 4.480 0.011 0.000 0.264 85 M C 1.102 177.355 176.300 -0.078 0.000 1.062 85 M CA 0.930 56.169 55.300 -0.101 0.000 1.099 85 M CB -0.272 32.279 32.600 -0.082 0.000 1.394 85 M HN 0.165 nan 8.290 nan 0.000 0.426 86 K N 1.308 121.674 120.400 -0.057 0.000 2.025 86 K HA -0.065 4.262 4.320 0.011 0.000 0.207 86 K C 1.887 178.457 176.600 -0.050 0.000 1.049 86 K CA 1.783 58.044 56.287 -0.044 0.000 0.933 86 K CB -0.291 32.192 32.500 -0.028 0.000 0.714 86 K HN 0.606 nan 8.250 nan 0.000 0.438 87 E N 0.488 120.661 120.200 -0.045 0.000 2.153 87 E HA -0.145 4.212 4.350 0.011 0.000 0.194 87 E C 2.115 178.688 176.600 -0.046 0.000 0.988 87 E CA 0.745 57.122 56.400 -0.039 0.000 0.811 87 E CB -0.007 29.683 29.700 -0.017 0.000 0.746 87 E HN 0.220 nan 8.360 nan 0.000 0.466 88 R N 0.430 120.890 120.500 -0.067 0.000 2.115 88 R HA -0.073 4.274 4.340 0.011 0.000 0.230 88 R C 2.362 178.642 176.300 -0.033 0.000 1.111 88 R CA 0.930 56.989 56.100 -0.068 0.000 0.976 88 R CB -0.245 29.886 30.300 -0.282 0.000 0.870 88 R HN 0.093 nan 8.270 nan 0.000 0.445 89 A N 1.467 124.249 122.820 -0.064 0.000 1.877 89 A HA -0.139 4.188 4.320 0.011 0.000 0.216 89 A C 2.194 179.712 177.584 -0.110 0.000 1.186 89 A CA 1.152 53.154 52.037 -0.057 0.000 0.620 89 A CB -0.527 18.442 19.000 -0.051 0.000 0.822 89 A HN 0.157 nan 8.150 nan 0.000 0.443 90 L N -0.697 120.409 121.223 -0.194 0.000 2.017 90 L HA -0.176 4.171 4.340 0.011 0.000 0.208 90 L C 2.542 179.030 176.870 -0.637 0.000 1.073 90 L CA 1.374 55.918 54.840 -0.494 0.000 0.745 90 L CB -0.628 41.139 42.059 -0.487 0.000 0.894 90 L HN 0.363 nan 8.230 nan 0.000 0.432 91 I N 0.010 120.416 120.570 -0.273 0.000 2.208 91 I HA -0.329 3.848 4.170 0.011 0.000 0.245 91 I C 2.164 178.310 176.117 0.048 0.000 1.097 91 I CA 1.331 62.595 61.300 -0.060 0.000 1.363 91 I CB -0.400 37.680 38.000 0.133 0.000 1.051 91 I HN 0.303 nan 8.210 nan 0.000 0.413 92 D N 0.352 120.799 120.400 0.078 0.000 2.097 92 D HA -0.208 4.439 4.640 0.011 0.000 0.197 92 D C 2.095 178.451 176.300 0.092 0.000 0.984 92 D CA 1.290 55.358 54.000 0.113 0.000 0.826 92 D CB -0.264 40.605 40.800 0.114 0.000 0.973 92 D HN 0.325 nan 8.370 nan 0.000 0.460 93 M N -0.266 119.360 119.600 0.045 0.000 2.117 93 M HA -0.232 4.255 4.480 0.011 0.000 0.262 93 M C 1.819 178.283 176.300 0.274 0.000 1.065 93 M CA 1.399 56.768 55.300 0.114 0.000 1.114 93 M CB -0.087 32.563 32.600 0.084 0.000 1.361 93 M HN -0.054 nan 8.290 nan 0.000 0.408 94 Y N 0.524 120.926 120.300 0.170 0.000 2.181 94 Y HA -0.127 4.430 4.550 0.011 0.000 0.288 94 Y C 2.859 178.934 175.900 0.292 0.000 1.146 94 Y CA 1.406 59.694 58.100 0.313 0.000 1.164 94 Y CB -1.498 37.184 38.460 0.370 0.000 0.982 94 Y HN 0.362 nan 8.280 nan 0.000 0.515 95 S N -0.093 115.802 115.700 0.326 0.000 2.368 95 S HA -0.147 4.330 4.470 0.011 0.000 0.225 95 S C 1.846 176.501 174.600 0.092 0.000 1.030 95 S CA 1.154 59.459 58.200 0.174 0.000 0.999 95 S CB -0.136 63.139 63.200 0.124 0.000 0.844 95 S HN 0.429 nan 8.310 nan 0.000 0.459 96 E N 1.017 121.286 120.200 0.115 0.000 2.110 96 E HA -0.073 4.284 4.350 0.011 0.000 0.193 96 E C 2.313 178.972 176.600 0.099 0.000 0.988 96 E CA 1.032 57.478 56.400 0.076 0.000 0.804 96 E CB -0.694 29.054 29.700 0.081 0.000 0.745 96 E HN 0.567 nan 8.360 nan 0.000 0.458 97 G N 1.146 110.066 108.800 0.199 0.000 2.408 97 G HA2 -0.203 3.763 3.960 0.011 0.000 0.217 97 G HA3 -0.203 3.763 3.960 0.011 0.000 0.217 97 G C 1.750 176.699 174.900 0.083 0.000 1.150 97 G CA 0.424 45.673 45.100 0.248 0.000 0.776 97 G HN 0.186 nan 8.290 nan 0.000 0.542 98 I N 0.394 121.029 120.570 0.109 0.000 2.252 98 I HA -0.107 4.070 4.170 0.011 0.000 0.245 98 I C 2.650 178.685 176.117 -0.135 0.000 1.102 98 I CA 0.599 61.852 61.300 -0.078 0.000 1.385 98 I CB -0.128 37.804 38.000 -0.114 0.000 1.064 98 I HN 0.128 nan 8.210 nan 0.000 0.414 99 L N 0.076 121.240 121.223 -0.098 0.000 2.046 99 L HA -0.228 4.118 4.340 0.011 0.000 0.208 99 L C 2.131 178.934 176.870 -0.112 0.000 1.077 99 L CA 1.209 55.988 54.840 -0.102 0.000 0.747 99 L CB -0.772 41.236 42.059 -0.086 0.000 0.896 99 L HN 0.249 nan 8.230 nan 0.000 0.432 100 D N 0.137 120.467 120.400 -0.116 0.000 2.117 100 D HA -0.182 4.464 4.640 0.011 0.000 0.197 100 D C 2.051 178.189 176.300 -0.271 0.000 0.987 100 D CA 1.065 54.988 54.000 -0.129 0.000 0.829 100 D CB -0.169 40.609 40.800 -0.037 0.000 0.961 100 D HN 0.130 nan 8.370 nan 0.000 0.460 101 L N 0.848 121.760 121.223 -0.519 0.000 2.017 101 L HA -0.133 4.214 4.340 0.011 0.000 0.208 101 L C 2.129 178.843 176.870 -0.260 0.000 1.073 101 L CA 1.814 56.300 54.840 -0.589 0.000 0.745 101 L CB -1.087 40.542 42.059 -0.715 0.000 0.894 101 L HN -0.057 nan 8.230 nan 0.000 0.432 102 T N -0.111 114.339 114.554 -0.174 0.000 2.665 102 T HA -0.216 4.141 4.350 0.011 0.000 0.268 102 T C 1.670 176.308 174.700 -0.103 0.000 1.035 102 T CA 1.990 64.047 62.100 -0.071 0.000 1.151 102 T CB -0.292 68.571 68.868 -0.008 0.000 0.862 102 T HN 0.528 nan 8.240 nan 0.000 0.438 103 E N 0.660 120.798 120.200 -0.104 0.000 2.072 103 E HA -0.050 4.307 4.350 0.011 0.000 0.191 103 E C 2.220 178.759 176.600 -0.101 0.000 0.985 103 E CA 0.768 57.115 56.400 -0.089 0.000 0.801 103 E CB -0.279 29.383 29.700 -0.062 0.000 0.750 103 E HN 0.453 nan 8.360 nan 0.000 0.452 104 M N 0.840 120.376 119.600 -0.107 0.000 2.108 104 M HA -0.189 4.298 4.480 0.011 0.000 0.261 104 M C 2.060 178.264 176.300 -0.162 0.000 1.066 104 M CA 1.595 56.839 55.300 -0.093 0.000 1.107 104 M CB 0.002 32.572 32.600 -0.050 0.000 1.356 104 M HN 0.072 nan 8.290 nan 0.000 0.406 105 I N -0.514 119.910 120.570 -0.242 0.000 2.333 105 I HA -0.103 4.074 4.170 0.011 0.000 0.246 105 I C 2.478 178.406 176.117 -0.315 0.000 1.106 105 I CA 1.096 62.137 61.300 -0.433 0.000 1.411 105 I CB -0.743 36.959 38.000 -0.497 0.000 1.082 105 I HN 0.427 nan 8.210 nan 0.000 0.420 106 G N 0.056 108.728 108.800 -0.214 0.000 2.448 106 G HA2 -0.233 3.733 3.960 0.011 0.000 0.219 106 G HA3 -0.233 3.733 3.960 0.011 0.000 0.219 106 G C 1.517 176.343 174.900 -0.123 0.000 1.127 106 G CA 0.370 45.368 45.100 -0.169 0.000 0.766 106 G HN 0.417 nan 8.290 nan 0.000 0.552 107 Q N -0.371 119.364 119.800 -0.107 0.000 2.378 107 Q HA 0.201 4.547 4.340 0.011 0.000 0.205 107 Q C 2.424 178.387 176.000 -0.062 0.000 0.954 107 Q CA 0.068 55.828 55.803 -0.072 0.000 0.901 107 Q CB -0.106 28.599 28.738 -0.055 0.000 0.981 107 Q HN 0.441 nan 8.270 nan 0.000 0.483 108 L N -0.182 120.991 121.223 -0.083 0.000 2.012 108 L HA -0.147 4.200 4.340 0.011 0.000 0.210 108 L C 1.963 178.821 176.870 -0.019 0.000 1.073 108 L CA 0.741 55.553 54.840 -0.046 0.000 0.748 108 L CB -0.398 41.624 42.059 -0.062 0.000 0.891 108 L HN 0.110 nan 8.230 nan 0.000 0.431 109 V N 0.270 120.165 119.914 -0.032 0.000 3.515 109 V HA -0.082 4.045 4.120 0.011 0.000 0.298 109 V C 1.112 177.193 176.094 -0.021 0.000 1.206 109 V CA 0.892 63.182 62.300 -0.018 0.000 1.253 109 V CB -0.198 31.610 31.823 -0.026 0.000 1.035 109 V HN 0.284 nan 8.190 nan 0.000 0.428 110 L N -1.094 120.116 121.223 -0.021 0.000 3.017 110 L HA 0.372 4.718 4.340 0.011 0.000 0.265 110 L C 1.209 178.073 176.870 -0.011 0.000 1.128 110 L CA 0.295 55.123 54.840 -0.020 0.000 0.984 110 L CB -0.125 41.917 42.059 -0.029 0.000 1.464 110 L HN 0.192 nan 8.230 nan 0.000 0.556 111 C N 2.622 121.918 119.300 -0.006 0.000 2.538 111 C HA 0.137 4.604 4.460 0.011 0.000 0.408 111 C C -1.800 173.194 174.990 0.005 0.000 1.421 111 C CA -0.645 58.374 59.018 0.002 0.000 1.642 111 C CB -0.594 27.152 27.740 0.010 0.000 2.553 111 C HN 0.118 nan 8.230 nan 0.000 0.604 112 P HA 0.105 nan 4.420 nan 0.000 0.267 112 P C -1.306 175.999 177.300 0.010 0.000 1.209 112 P CA -0.815 62.288 63.100 0.005 0.000 0.763 112 P CB 0.201 31.903 31.700 0.004 0.000 0.816 113 P HA -0.279 nan 4.420 nan 0.000 0.220 113 P C 0.219 177.527 177.300 0.014 0.000 1.149 113 P CA 1.632 64.740 63.100 0.013 0.000 0.829 113 P CB 0.091 31.798 31.700 0.011 0.000 0.772 114 D N -1.601 118.806 120.400 0.012 0.000 2.349 114 D HA -0.001 4.646 4.640 0.011 0.000 0.215 114 D C 2.159 178.467 176.300 0.014 0.000 1.016 114 D CA 0.595 54.602 54.000 0.012 0.000 0.870 114 D CB -0.072 40.733 40.800 0.009 0.000 0.917 114 D HN 0.330 nan 8.370 nan 0.000 0.524 115 Q N -0.594 119.215 119.800 0.015 0.000 2.471 115 Q HA 0.162 4.508 4.340 0.011 0.000 0.241 115 Q C 1.960 177.974 176.000 0.024 0.000 0.886 115 Q CA -0.184 55.629 55.803 0.017 0.000 0.953 115 Q CB 0.667 29.412 28.738 0.013 0.000 1.108 115 Q HN -0.021 nan 8.270 nan 0.000 0.575 116 R N 1.003 121.518 120.500 0.026 0.000 2.103 116 R HA -0.234 4.113 4.340 0.011 0.000 0.242 116 R C 1.458 177.787 176.300 0.049 0.000 1.142 116 R CA 2.008 58.131 56.100 0.037 0.000 0.960 116 R CB 0.070 30.393 30.300 0.038 0.000 0.858 116 R HN 0.191 nan 8.270 nan 0.000 0.439 117 E N -0.031 120.193 120.200 0.040 0.000 2.048 117 E HA -0.248 4.109 4.350 0.011 0.000 0.202 117 E C 1.932 178.560 176.600 0.047 0.000 1.021 117 E CA 2.192 58.617 56.400 0.041 0.000 0.825 117 E CB -0.252 29.465 29.700 0.029 0.000 0.756 117 E HN 0.533 nan 8.360 nan 0.000 0.454 118 A N 0.729 123.573 122.820 0.039 0.000 1.930 118 A HA -0.168 4.159 4.320 0.011 0.000 0.217 118 A C 1.927 179.542 177.584 0.053 0.000 1.175 118 A CA 1.215 53.276 52.037 0.041 0.000 0.627 118 A CB -0.244 18.774 19.000 0.031 0.000 0.815 118 A HN 0.014 nan 8.150 nan 0.000 0.443 119 K N -0.691 119.740 120.400 0.052 0.000 2.097 119 K HA -0.109 4.217 4.320 0.011 0.000 0.206 119 K C 2.076 178.731 176.600 0.091 0.000 1.049 119 K CA 1.753 58.074 56.287 0.057 0.000 0.933 119 K CB -0.451 32.073 32.500 0.039 0.000 0.717 119 K HN 0.491 nan 8.250 nan 0.000 0.442 120 T N 1.103 115.728 114.554 0.118 0.000 2.708 120 T HA -0.130 4.227 4.350 0.011 0.000 0.266 120 T C 1.942 176.766 174.700 0.206 0.000 1.037 120 T CA 1.408 63.638 62.100 0.217 0.000 1.146 120 T CB -0.196 68.798 68.868 0.210 0.000 0.865 120 T HN 0.321 nan 8.240 nan 0.000 0.435 121 A N 1.182 124.075 122.820 0.121 0.000 1.940 121 A HA -0.039 4.287 4.320 0.011 0.000 0.219 121 A C 2.211 179.857 177.584 0.102 0.000 1.176 121 A CA 1.253 53.345 52.037 0.092 0.000 0.631 121 A CB -0.732 18.303 19.000 0.058 0.000 0.814 121 A HN 0.401 nan 8.150 nan 0.000 0.446 122 L N -0.517 120.765 121.223 0.098 0.000 2.109 122 L HA 0.047 4.394 4.340 0.011 0.000 0.207 122 L C 2.625 179.570 176.870 0.124 0.000 1.086 122 L CA 1.955 56.850 54.840 0.090 0.000 0.760 122 L CB -0.869 41.231 42.059 0.069 0.000 0.910 122 L HN 0.332 nan 8.230 nan 0.000 0.437 123 A N -0.700 122.214 122.820 0.158 0.000 1.898 123 A HA -0.205 4.122 4.320 0.011 0.000 0.216 123 A C 2.355 180.116 177.584 0.295 0.000 1.181 123 A CA 1.747 53.896 52.037 0.188 0.000 0.620 123 A CB -0.450 18.624 19.000 0.122 0.000 0.819 123 A HN 0.445 nan 8.150 nan 0.000 0.442 124 K N -0.545 120.061 120.400 0.343 0.000 2.097 124 K HA -0.171 4.155 4.320 0.011 0.000 0.206 124 K C 1.827 178.537 176.600 0.182 0.000 1.049 124 K CA 1.327 57.781 56.287 0.278 0.000 0.933 124 K CB -0.157 32.413 32.500 0.116 0.000 0.717 124 K HN 0.522 nan 8.250 nan 0.000 0.442 125 D N 0.908 121.393 120.400 0.141 0.000 2.084 125 D HA -0.162 4.485 4.640 0.011 0.000 0.194 125 D C 1.875 178.236 176.300 0.101 0.000 0.990 125 D CA 1.298 55.358 54.000 0.100 0.000 0.826 125 D CB 0.178 41.022 40.800 0.073 0.000 0.971 125 D HN -0.022 nan 8.370 nan 0.000 0.453 126 R N -0.077 120.495 120.500 0.120 0.000 2.081 126 R HA -0.055 4.292 4.340 0.011 0.000 0.235 126 R C 2.439 178.850 176.300 0.185 0.000 1.131 126 R CA 1.349 57.515 56.100 0.111 0.000 0.960 126 R CB -1.253 29.161 30.300 0.190 0.000 0.856 126 R HN 0.307 nan 8.270 nan 0.000 0.436 127 T N 2.051 116.762 114.554 0.262 0.000 2.643 127 T HA -0.176 4.181 4.350 0.011 0.000 0.264 127 T C 1.796 176.605 174.700 0.181 0.000 1.045 127 T CA 2.142 64.408 62.100 0.276 0.000 1.155 127 T CB -0.125 68.911 68.868 0.280 0.000 0.863 127 T HN 0.455 nan 8.240 nan 0.000 0.420 128 K N 0.706 121.220 120.400 0.190 0.000 2.296 128 K HA 0.089 4.415 4.320 0.011 0.000 0.200 128 K C 1.568 178.302 176.600 0.223 0.000 1.048 128 K CA 1.042 57.479 56.287 0.250 0.000 0.966 128 K CB 0.074 32.729 32.500 0.258 0.000 0.754 128 K HN 0.176 nan 8.250 nan 0.000 0.466 129 N N 0.216 118.982 118.700 0.110 0.000 2.294 129 N HA 0.033 4.780 4.740 0.011 0.000 0.186 129 N C 1.300 176.787 175.510 -0.040 0.000 1.107 129 N CA 0.326 53.410 53.050 0.056 0.000 0.884 129 N CB 0.700 39.208 38.487 0.035 0.000 1.030 129 N HN 0.231 nan 8.380 nan 0.000 0.482 130 R N -0.571 119.856 120.500 -0.120 0.000 2.107 130 R HA 0.207 4.553 4.340 0.011 0.000 0.195 130 R C 1.429 177.476 176.300 -0.421 0.000 1.214 130 R CA 0.527 56.427 56.100 -0.334 0.000 1.129 130 R CB -0.233 29.744 30.300 -0.539 0.000 1.045 130 R HN -0.090 nan 8.270 nan 0.000 0.489 131 Y N 0.916 121.188 120.300 -0.046 0.000 2.153 131 Y HA 0.036 4.593 4.550 0.010 0.000 0.289 131 Y C 2.050 177.898 175.900 -0.087 0.000 1.119 131 Y CA 1.253 59.326 58.100 -0.045 0.000 1.116 131 Y CB -0.549 37.942 38.460 0.052 0.000 1.004 131 Y HN -0.032 nan 8.280 nan 0.000 0.501 132 L N -0.279 120.914 121.223 -0.049 0.000 2.013 132 L HA -0.197 4.150 4.340 0.011 0.000 0.212 132 L C -0.483 176.065 176.870 -0.536 0.000 1.073 132 L CA 1.538 56.094 54.840 -0.474 0.000 0.753 132 L CB -1.886 39.532 42.059 -1.069 0.000 0.890 132 L HN 0.190 nan 8.230 nan 0.000 0.432 133 P HA -0.181 nan 4.420 nan 0.000 0.215 133 P C 1.532 178.744 177.300 -0.145 0.000 1.153 133 P CA 1.839 64.907 63.100 -0.052 0.000 0.853 133 P CB -0.018 31.711 31.700 0.048 0.000 0.788 134 A N -1.424 121.244 122.820 -0.253 0.000 1.908 134 A HA -0.200 4.127 4.320 0.011 0.000 0.218 134 A C 1.893 179.168 177.584 -0.514 0.000 1.181 134 A CA 1.641 53.431 52.037 -0.412 0.000 0.627 134 A CB -1.773 16.880 19.000 -0.579 0.000 0.818 134 A HN 0.097 nan 8.150 nan 0.000 0.445 135 F N -0.483 119.310 119.950 -0.262 0.000 2.293 135 F HA 0.030 4.563 4.527 0.010 0.000 0.297 135 F C 2.265 177.888 175.800 -0.296 0.000 1.089 135 F CA 1.281 59.078 58.000 -0.339 0.000 1.377 135 F CB -0.463 38.327 39.000 -0.350 0.000 1.051 135 F HN 0.308 nan 8.300 nan 0.000 0.511 136 E N 1.094 121.249 120.200 -0.075 0.000 2.077 136 E HA -0.237 4.120 4.350 0.011 0.000 0.193 136 E C 2.197 178.761 176.600 -0.059 0.000 0.989 136 E CA 1.547 57.933 56.400 -0.023 0.000 0.800 136 E CB -0.193 29.583 29.700 0.127 0.000 0.746 136 E HN 0.282 nan 8.360 nan 0.000 0.452 137 K N -0.291 120.052 120.400 -0.095 0.000 2.057 137 K HA -0.131 4.195 4.320 0.011 0.000 0.207 137 K C 1.965 178.459 176.600 -0.176 0.000 1.049 137 K CA 1.503 57.721 56.287 -0.115 0.000 0.931 137 K CB -0.106 32.321 32.500 -0.121 0.000 0.714 137 K HN 0.080 nan 8.250 nan 0.000 0.440 138 V N 1.997 121.769 119.914 -0.236 0.000 2.255 138 V HA -0.288 3.838 4.120 0.011 0.000 0.247 138 V C 2.389 178.220 176.094 -0.438 0.000 1.051 138 V CA 1.819 63.948 62.300 -0.285 0.000 1.018 138 V CB -0.439 31.181 31.823 -0.338 0.000 0.641 138 V HN 0.343 nan 8.190 nan 0.000 0.445 139 L N -0.298 120.741 121.223 -0.307 0.000 2.012 139 L HA -0.250 4.097 4.340 0.011 0.000 0.210 139 L C 2.603 179.312 176.870 -0.269 0.000 1.073 139 L CA 2.149 56.830 54.840 -0.266 0.000 0.748 139 L CB -0.699 41.309 42.059 -0.085 0.000 0.891 139 L HN 0.318 nan 8.230 nan 0.000 0.431 140 K N 0.216 120.514 120.400 -0.170 0.000 2.147 140 K HA -0.182 4.145 4.320 0.011 0.000 0.205 140 K C 2.375 178.899 176.600 -0.126 0.000 1.049 140 K CA 1.496 57.721 56.287 -0.102 0.000 0.936 140 K CB -0.010 32.456 32.500 -0.056 0.000 0.722 140 K HN 0.342 nan 8.250 nan 0.000 0.446 141 S N 0.345 115.923 115.700 -0.203 0.000 2.399 141 S HA -0.188 4.289 4.470 0.011 0.000 0.231 141 S C 1.639 176.201 174.600 -0.063 0.000 1.022 141 S CA 1.525 59.644 58.200 -0.135 0.000 0.983 141 S CB -0.468 62.657 63.200 -0.125 0.000 0.803 141 S HN 0.693 nan 8.310 nan 0.000 0.480 142 H N -1.994 117.100 119.070 0.040 0.000 3.170 142 H HA 0.525 5.088 4.556 0.011 0.000 0.264 142 H C 1.408 176.763 175.328 0.044 0.000 1.113 142 H CA -0.359 55.717 56.048 0.047 0.000 1.194 142 H CB -0.607 29.195 29.762 0.066 0.000 1.553 142 H HN 0.429 nan 8.280 nan 0.000 0.538 143 G N 0.718 109.663 108.800 0.241 0.000 2.233 143 G HA2 -0.346 3.621 3.960 0.011 0.000 0.270 143 G HA3 -0.346 3.621 3.960 0.011 0.000 0.270 143 G C -0.070 174.975 174.900 0.241 0.000 1.011 143 G CA 0.672 45.889 45.100 0.195 0.000 0.762 143 G HN 0.619 nan 8.290 nan 0.000 0.511 144 Q N -0.941 119.115 119.800 0.427 0.000 2.193 144 Q HA 0.425 4.771 4.340 0.011 0.000 0.246 144 Q C 0.638 176.707 176.000 0.116 0.000 0.959 144 Q CA -0.759 55.127 55.803 0.139 0.000 0.904 144 Q CB 0.791 29.458 28.738 -0.118 0.000 1.238 144 Q HN 0.110 nan 8.270 nan 0.000 0.469 145 D N -0.297 120.081 120.400 -0.036 0.000 2.264 145 D HA -0.055 4.591 4.640 0.011 0.000 0.208 145 D C -0.380 175.668 176.300 -0.420 0.000 0.966 145 D CA 1.368 55.210 54.000 -0.264 0.000 0.864 145 D CB 0.210 40.691 40.800 -0.531 0.000 0.933 145 D HN 0.289 nan 8.370 nan 0.000 0.499 146 Y N -0.867 119.534 120.300 0.168 0.000 2.562 146 Y HA 0.319 4.876 4.550 0.011 0.000 0.343 146 Y C 1.314 177.356 175.900 0.237 0.000 1.025 146 Y CA -0.879 57.356 58.100 0.225 0.000 1.082 146 Y CB 1.224 39.751 38.460 0.111 0.000 1.264 146 Y HN -0.370 nan 8.280 nan 0.000 0.478 147 L N 0.481 121.965 121.223 0.434 0.000 2.093 147 L HA -0.003 4.344 4.340 0.011 0.000 0.208 147 L C -0.258 176.889 176.870 0.461 0.000 1.085 147 L CA 0.990 56.072 54.840 0.404 0.000 0.755 147 L CB -0.155 42.099 42.059 0.326 0.000 0.904 147 L HN 0.294 nan 8.230 nan 0.000 0.435 148 V N -1.053 119.045 119.914 0.306 0.000 2.709 148 V HA 0.520 4.647 4.120 0.011 0.000 0.308 148 V C 0.671 176.817 176.094 0.086 0.000 1.062 148 V CA -0.312 62.103 62.300 0.191 0.000 0.901 148 V CB 1.357 33.265 31.823 0.142 0.000 1.003 148 V HN 0.350 nan 8.190 nan 0.000 0.425 149 G N 4.156 112.974 108.800 0.030 0.000 2.187 149 G HA2 -0.340 3.626 3.960 0.011 0.000 0.261 149 G HA3 -0.340 3.626 3.960 0.011 0.000 0.261 149 G C 0.605 175.503 174.900 -0.003 0.000 1.000 149 G CA 0.894 45.995 45.100 0.002 0.000 0.718 149 G HN 1.485 nan 8.290 nan 0.000 0.519 150 N N -1.499 117.203 118.700 0.004 0.000 2.721 150 N HA -0.209 4.538 4.740 0.011 0.000 0.249 150 N C 0.139 175.727 175.510 0.129 0.000 1.072 150 N CA 2.188 55.291 53.050 0.088 0.000 0.710 150 N CB -0.721 37.783 38.487 0.028 0.000 0.993 150 N HN 1.244 nan 8.380 nan 0.000 0.547 151 R N -0.556 119.931 120.500 -0.021 0.000 2.634 151 R HA 0.401 4.747 4.340 0.011 0.000 0.263 151 R C -1.107 174.770 176.300 -0.706 0.000 1.060 151 R CA -0.835 55.013 56.100 -0.420 0.000 0.898 151 R CB 0.460 30.640 30.300 -0.201 0.000 1.253 151 R HN 0.075 nan 8.270 nan 0.000 0.461 152 L N 2.918 123.457 121.223 -1.141 0.000 2.578 152 L HA 0.200 4.547 4.340 0.011 0.000 0.279 152 L C -0.408 176.317 176.870 -0.242 0.000 1.227 152 L CA 1.425 55.858 54.840 -0.677 0.000 0.900 152 L CB 0.654 42.432 42.059 -0.468 0.000 1.144 152 L HN 0.845 nan 8.230 nan 0.000 0.496 153 T N 1.326 115.823 114.554 -0.095 0.000 2.838 153 T HA 0.431 4.788 4.350 0.011 0.000 0.292 153 T C 1.003 175.646 174.700 -0.095 0.000 1.113 153 T CA -0.331 61.736 62.100 -0.056 0.000 1.008 153 T CB 1.014 69.888 68.868 0.010 0.000 1.259 153 T HN 0.715 nan 8.240 nan 0.000 0.520 154 R N 0.219 120.627 120.500 -0.153 0.000 2.117 154 R HA -0.057 4.289 4.340 0.011 0.000 0.243 154 R C 1.937 177.905 176.300 -0.553 0.000 1.143 154 R CA 1.543 57.436 56.100 -0.344 0.000 0.968 154 R CB -1.214 28.894 30.300 -0.320 0.000 0.863 154 R HN 0.366 nan 8.270 nan 0.000 0.444 155 V N 2.095 121.882 119.914 -0.211 0.000 2.809 155 V HA -0.157 3.970 4.120 0.011 0.000 0.256 155 V C 1.284 177.355 176.094 -0.038 0.000 1.080 155 V CA 1.847 64.107 62.300 -0.067 0.000 1.102 155 V CB -0.247 31.680 31.823 0.173 0.000 0.705 155 V HN 0.358 nan 8.190 nan 0.000 0.475 156 D N 0.269 120.701 120.400 0.054 0.000 2.144 156 D HA -0.135 4.512 4.640 0.011 0.000 0.199 156 D C 2.110 178.470 176.300 0.101 0.000 0.984 156 D CA 1.462 55.629 54.000 0.279 0.000 0.834 156 D CB -0.012 41.006 40.800 0.364 0.000 0.955 156 D HN 0.400 nan 8.370 nan 0.000 0.465 157 I N 1.256 121.748 120.570 -0.131 0.000 2.252 157 I HA -0.191 3.986 4.170 0.011 0.000 0.245 157 I C 2.245 178.161 176.117 -0.334 0.000 1.102 157 I CA 1.174 62.329 61.300 -0.242 0.000 1.385 157 I CB -1.395 36.469 38.000 -0.227 0.000 1.064 157 I HN 0.099 nan 8.210 nan 0.000 0.414 158 H N 0.384 119.345 119.070 -0.183 0.000 2.387 158 H HA -0.124 4.439 4.556 0.011 0.000 0.299 158 H C 2.182 177.319 175.328 -0.318 0.000 1.090 158 H CA 1.119 57.019 56.048 -0.247 0.000 1.332 158 H CB -0.526 29.139 29.762 -0.161 0.000 1.386 158 H HN 0.196 nan 8.280 nan 0.000 0.516 159 L N 0.766 121.884 121.223 -0.174 0.000 2.027 159 L HA -0.101 4.245 4.340 0.011 0.000 0.206 159 L C 2.403 179.152 176.870 -0.202 0.000 1.074 159 L CA 1.107 55.769 54.840 -0.297 0.000 0.745 159 L CB -0.910 40.889 42.059 -0.433 0.000 0.898 159 L HN 0.152 nan 8.230 nan 0.000 0.433 160 L N 0.052 121.224 121.223 -0.085 0.000 1.990 160 L HA -0.263 4.084 4.340 0.011 0.000 0.213 160 L C 2.498 179.077 176.870 -0.486 0.000 1.072 160 L CA 2.413 57.133 54.840 -0.200 0.000 0.755 160 L CB -1.077 40.804 42.059 -0.297 0.000 0.889 160 L HN 0.591 nan 8.230 nan 0.000 0.432 161 E N -1.017 118.706 120.200 -0.795 0.000 2.070 161 E HA -0.261 4.096 4.350 0.011 0.000 0.197 161 E C 2.204 178.252 176.600 -0.920 0.000 1.004 161 E CA 1.984 57.765 56.400 -1.031 0.000 0.805 161 E CB -0.271 28.737 29.700 -1.152 0.000 0.744 161 E HN 0.417 nan 8.360 nan 0.000 0.451 162 V N 0.756 120.321 119.914 -0.581 0.000 2.548 162 V HA -0.159 3.968 4.120 0.011 0.000 0.249 162 V C 2.215 178.143 176.094 -0.277 0.000 1.055 162 V CA 1.092 63.145 62.300 -0.410 0.000 1.065 162 V CB -0.204 31.482 31.823 -0.228 0.000 0.681 162 V HN 0.320 nan 8.190 nan 0.000 0.462 163 L N -0.749 120.324 121.223 -0.251 0.000 2.046 163 L HA -0.192 4.155 4.340 0.011 0.000 0.208 163 L C 2.424 179.246 176.870 -0.081 0.000 1.077 163 L CA 1.678 56.446 54.840 -0.121 0.000 0.747 163 L CB -0.511 41.500 42.059 -0.079 0.000 0.896 163 L HN 0.322 nan 8.230 nan 0.000 0.432 164 L N -1.608 119.508 121.223 -0.178 0.000 2.046 164 L HA -0.261 4.086 4.340 0.011 0.000 0.208 164 L C 2.660 179.572 176.870 0.071 0.000 1.077 164 L CA 1.291 56.089 54.840 -0.071 0.000 0.747 164 L CB -0.692 41.300 42.059 -0.112 0.000 0.896 164 L HN 0.202 nan 8.230 nan 0.000 0.432 165 Y N -0.807 119.513 120.300 0.033 0.000 2.242 165 Y HA -0.147 4.412 4.550 0.016 0.000 0.291 165 Y C 2.549 178.499 175.900 0.085 0.000 1.137 165 Y CA 0.326 58.453 58.100 0.045 0.000 1.181 165 Y CB -1.233 37.224 38.460 -0.004 0.000 0.989 165 Y HN -0.096 nan 8.280 nan 0.000 0.527 166 V N 0.192 120.229 119.914 0.205 0.000 2.358 166 V HA -0.274 3.853 4.120 0.011 0.000 0.246 166 V C 2.366 178.597 176.094 0.230 0.000 1.047 166 V CA 2.093 64.531 62.300 0.231 0.000 1.035 166 V CB -0.529 31.381 31.823 0.145 0.000 0.658 166 V HN 0.382 nan 8.190 nan 0.000 0.452 167 E N 0.294 120.589 120.200 0.158 0.000 2.085 167 E HA -0.276 4.081 4.350 0.011 0.000 0.194 167 E C 2.139 178.828 176.600 0.148 0.000 0.994 167 E CA 1.722 58.199 56.400 0.129 0.000 0.801 167 E CB -0.090 29.668 29.700 0.096 0.000 0.743 167 E HN 0.728 nan 8.360 nan 0.000 0.453 168 E N -0.331 119.984 120.200 0.191 0.000 2.110 168 E HA -0.184 4.173 4.350 0.011 0.000 0.193 168 E C 1.844 178.576 176.600 0.221 0.000 0.988 168 E CA 0.936 57.448 56.400 0.187 0.000 0.804 168 E CB -0.224 29.599 29.700 0.205 0.000 0.745 168 E HN 0.281 nan 8.360 nan 0.000 0.458 169 F N 1.438 121.435 119.950 0.078 0.000 2.060 169 F HA -0.055 4.472 4.527 -0.001 0.000 0.295 169 F C 0.563 176.395 175.800 0.054 0.000 1.120 169 F CA 1.192 59.228 58.000 0.060 0.000 1.205 169 F CB 0.439 39.478 39.000 0.065 0.000 0.986 169 F HN -0.210 nan 8.300 nan 0.000 0.470 170 D N -1.016 119.352 120.400 -0.053 0.000 2.354 170 D HA 0.307 4.954 4.640 0.011 0.000 0.230 170 D C 0.571 176.861 176.300 -0.016 0.000 1.361 170 D CA 0.418 54.318 54.000 -0.166 0.000 0.992 170 D CB 1.246 41.809 40.800 -0.395 0.000 1.409 170 D HN 0.241 nan 8.370 nan 0.000 0.573 171 A N 2.209 125.037 122.820 0.014 0.000 2.024 171 A HA -0.170 4.156 4.320 0.011 0.000 0.220 171 A C 2.006 179.617 177.584 0.045 0.000 1.164 171 A CA 2.154 54.217 52.037 0.044 0.000 0.643 171 A CB -0.309 18.714 19.000 0.038 0.000 0.806 171 A HN 0.569 nan 8.150 nan 0.000 0.451 172 S N -0.270 115.441 115.700 0.018 0.000 2.474 172 S HA -0.019 4.457 4.470 0.011 0.000 0.235 172 S C 1.732 176.366 174.600 0.058 0.000 0.997 172 S CA 1.093 59.307 58.200 0.023 0.000 0.949 172 S CB -0.664 62.533 63.200 -0.004 0.000 0.766 172 S HN 0.476 nan 8.310 nan 0.000 0.517 173 L N -0.070 121.200 121.223 0.079 0.000 2.131 173 L HA -0.019 4.328 4.340 0.011 0.000 0.210 173 L C 2.338 179.375 176.870 0.279 0.000 1.092 173 L CA 0.714 55.649 54.840 0.158 0.000 0.759 173 L CB -0.477 41.676 42.059 0.157 0.000 0.903 173 L HN 0.322 nan 8.230 nan 0.000 0.435 174 L N -0.378 120.981 121.223 0.225 0.000 2.395 174 L HA -0.089 4.258 4.340 0.011 0.000 0.218 174 L C 2.706 179.733 176.870 0.262 0.000 1.130 174 L CA 1.791 56.807 54.840 0.295 0.000 0.826 174 L CB -0.860 41.302 42.059 0.171 0.000 0.941 174 L HN 0.406 nan 8.230 nan 0.000 0.451 175 T N -2.686 111.941 114.554 0.122 0.000 2.720 175 T HA -0.106 4.250 4.350 0.011 0.000 0.268 175 T C -0.288 174.369 174.700 -0.071 0.000 1.037 175 T CA 0.969 63.088 62.100 0.031 0.000 1.144 175 T CB -1.719 67.150 68.868 0.002 0.000 0.864 175 T HN 0.202 nan 8.240 nan 0.000 0.444 176 P HA 0.160 nan 4.420 nan 0.000 0.239 176 P C -0.437 176.434 177.300 -0.716 0.000 1.184 176 P CA 0.406 63.159 63.100 -0.578 0.000 0.760 176 P CB -0.420 30.745 31.700 -0.892 0.000 0.884 177 F N 0.473 120.431 119.950 0.015 0.000 2.366 177 F HA 0.309 4.842 4.527 0.010 0.000 0.357 177 F C -1.235 174.575 175.800 0.018 0.000 1.107 177 F CA -2.592 55.416 58.000 0.014 0.000 1.208 177 F CB 0.874 39.887 39.000 0.021 0.000 1.464 177 F HN -0.100 nan 8.300 nan 0.000 0.501 178 P HA -0.201 nan 4.420 nan 0.000 0.215 178 P C 1.604 178.965 177.300 0.101 0.000 1.157 178 P CA 1.597 64.746 63.100 0.081 0.000 0.868 178 P CB 0.542 32.265 31.700 0.038 0.000 0.788 179 L N -1.232 120.056 121.223 0.109 0.000 2.093 179 L HA -0.108 4.239 4.340 0.011 0.000 0.208 179 L C 2.904 179.847 176.870 0.123 0.000 1.085 179 L CA 1.085 55.983 54.840 0.096 0.000 0.755 179 L CB -0.903 41.196 42.059 0.066 0.000 0.904 179 L HN -0.091 nan 8.230 nan 0.000 0.435 180 L N -0.313 120.985 121.223 0.126 0.000 2.093 180 L HA -0.177 4.169 4.340 0.011 0.000 0.208 180 L C 2.608 179.579 176.870 0.167 0.000 1.085 180 L CA 1.203 56.110 54.840 0.112 0.000 0.755 180 L CB -0.382 41.701 42.059 0.040 0.000 0.904 180 L HN 0.225 nan 8.230 nan 0.000 0.435 181 K N 0.187 120.674 120.400 0.145 0.000 2.057 181 K HA -0.139 4.188 4.320 0.011 0.000 0.207 181 K C 2.257 178.913 176.600 0.094 0.000 1.049 181 K CA 1.394 57.748 56.287 0.112 0.000 0.931 181 K CB -0.275 32.281 32.500 0.093 0.000 0.714 181 K HN 0.267 nan 8.250 nan 0.000 0.440 182 A N 1.295 124.173 122.820 0.096 0.000 1.873 182 A HA -0.170 4.156 4.320 0.011 0.000 0.215 182 A C 2.032 179.653 177.584 0.061 0.000 1.186 182 A CA 1.180 53.256 52.037 0.065 0.000 0.616 182 A CB -0.750 18.288 19.000 0.063 0.000 0.823 182 A HN 0.364 nan 8.150 nan 0.000 0.442 183 F N 0.854 120.785 119.950 -0.032 0.000 2.069 183 F HA -0.221 4.312 4.527 0.010 0.000 0.298 183 F C 2.227 177.993 175.800 -0.056 0.000 1.113 183 F CA 2.465 60.430 58.000 -0.057 0.000 1.214 183 F CB -0.202 38.766 39.000 -0.054 0.000 0.978 183 F HN 0.220 nan 8.300 nan 0.000 0.474 184 K N -0.056 120.410 120.400 0.110 0.000 2.044 184 K HA -0.246 4.081 4.320 0.011 0.000 0.210 184 K C 2.480 179.013 176.600 -0.111 0.000 1.049 184 K CA 1.788 58.068 56.287 -0.013 0.000 0.927 184 K CB -0.570 31.975 32.500 0.076 0.000 0.713 184 K HN 0.395 nan 8.250 nan 0.000 0.443 185 S N 0.109 115.772 115.700 -0.061 0.000 2.383 185 S HA -0.138 4.339 4.470 0.011 0.000 0.227 185 S C 2.069 176.607 174.600 -0.104 0.000 1.026 185 S CA 1.040 59.206 58.200 -0.056 0.000 0.981 185 S CB -0.205 62.983 63.200 -0.020 0.000 0.818 185 S HN 0.373 nan 8.310 nan 0.000 0.472 186 R N 0.256 120.655 120.500 -0.168 0.000 2.061 186 R HA 0.035 4.382 4.340 0.011 0.000 0.230 186 R C 2.229 178.389 176.300 -0.234 0.000 1.140 186 R CA 1.883 57.863 56.100 -0.199 0.000 0.940 186 R CB -0.372 29.770 30.300 -0.264 0.000 0.839 186 R HN 0.402 nan 8.270 nan 0.000 0.429 187 I N 0.667 120.991 120.570 -0.410 0.000 2.208 187 I HA -0.227 3.949 4.170 0.011 0.000 0.245 187 I C 2.066 178.109 176.117 -0.123 0.000 1.097 187 I CA 1.419 62.526 61.300 -0.321 0.000 1.363 187 I CB -1.261 36.406 38.000 -0.556 0.000 1.051 187 I HN 0.139 nan 8.210 nan 0.000 0.413 188 S N 0.759 116.400 115.700 -0.099 0.000 2.440 188 S HA -0.123 4.354 4.470 0.011 0.000 0.238 188 S C 2.049 176.664 174.600 0.026 0.000 1.010 188 S CA 1.270 59.478 58.200 0.013 0.000 0.972 188 S CB -0.182 63.029 63.200 0.018 0.000 0.774 188 S HN 0.437 nan 8.310 nan 0.000 0.501 189 S N 0.798 116.492 115.700 -0.010 0.000 2.527 189 S HA 0.241 4.717 4.470 0.011 0.000 0.222 189 S C 0.576 175.184 174.600 0.013 0.000 0.985 189 S CA -0.021 58.180 58.200 0.001 0.000 0.921 189 S CB -0.160 63.031 63.200 -0.015 0.000 0.772 189 S HN 0.387 nan 8.310 nan 0.000 0.529 190 L N 2.233 123.467 121.223 0.019 0.000 2.485 190 L HA 0.062 4.409 4.340 0.011 0.000 0.275 190 L C -1.404 175.489 176.870 0.037 0.000 1.207 190 L CA -1.326 53.534 54.840 0.033 0.000 0.855 190 L CB 0.078 42.164 42.059 0.045 0.000 1.114 190 L HN -0.005 nan 8.230 nan 0.000 0.485 191 P HA -0.173 nan 4.420 nan 0.000 0.214 191 P C 0.922 178.239 177.300 0.029 0.000 1.169 191 P CA 1.329 64.443 63.100 0.023 0.000 0.908 191 P CB 0.113 31.820 31.700 0.013 0.000 0.791 192 N N -0.918 117.796 118.700 0.023 0.000 2.149 192 N HA -0.105 4.642 4.740 0.011 0.000 0.188 192 N C 1.703 177.248 175.510 0.058 0.000 1.019 192 N CA 1.004 54.066 53.050 0.020 0.000 0.857 192 N CB -1.161 37.321 38.487 -0.008 0.000 0.997 192 N HN 0.033 nan 8.380 nan 0.000 0.426 193 V N 1.139 121.111 119.914 0.096 0.000 2.379 193 V HA -0.143 3.984 4.120 0.011 0.000 0.245 193 V C 2.394 178.594 176.094 0.176 0.000 1.044 193 V CA 1.269 63.685 62.300 0.194 0.000 1.036 193 V CB -0.402 31.561 31.823 0.232 0.000 0.664 193 V HN 0.292 nan 8.190 nan 0.000 0.453 194 K N 0.599 121.063 120.400 0.107 0.000 2.057 194 K HA -0.250 4.077 4.320 0.011 0.000 0.207 194 K C 2.263 178.898 176.600 0.058 0.000 1.049 194 K CA 1.838 58.171 56.287 0.077 0.000 0.931 194 K CB -0.139 32.388 32.500 0.046 0.000 0.714 194 K HN 0.395 nan 8.250 nan 0.000 0.440 195 K N -0.363 120.069 120.400 0.054 0.000 2.097 195 K HA -0.167 4.160 4.320 0.011 0.000 0.206 195 K C 1.902 178.528 176.600 0.044 0.000 1.049 195 K CA 1.260 57.568 56.287 0.034 0.000 0.933 195 K CB -0.197 32.318 32.500 0.026 0.000 0.717 195 K HN 0.109 nan 8.250 nan 0.000 0.442 196 F N 1.271 121.142 119.950 -0.133 0.000 2.259 196 F HA 0.008 4.541 4.527 0.011 0.000 0.298 196 F C 1.460 177.123 175.800 -0.228 0.000 1.088 196 F CA 0.955 58.805 58.000 -0.251 0.000 1.358 196 F CB 0.092 38.807 39.000 -0.475 0.000 1.040 196 F HN -0.034 nan 8.300 nan 0.000 0.505 197 L N -0.485 120.695 121.223 -0.071 0.000 2.395 197 L HA -0.041 4.306 4.340 0.011 0.000 0.218 197 L C 0.981 177.799 176.870 -0.088 0.000 1.130 197 L CA 0.236 55.034 54.840 -0.069 0.000 0.826 197 L CB -0.547 41.566 42.059 0.089 0.000 0.941 197 L HN 0.043 nan 8.230 nan 0.000 0.451 198 Q N 0.357 120.112 119.800 -0.075 0.000 2.421 198 Q HA 0.106 4.453 4.340 0.011 0.000 0.255 198 Q C -2.056 173.886 176.000 -0.096 0.000 1.013 198 Q CA -1.661 54.104 55.803 -0.063 0.000 0.895 198 Q CB 0.467 29.180 28.738 -0.041 0.000 1.271 198 Q HN -0.054 nan 8.270 nan 0.000 0.460 199 P HA -0.047 nan 4.420 nan 0.000 0.268 199 P C 0.260 177.513 177.300 -0.078 0.000 1.208 199 P CA 1.014 64.072 63.100 -0.068 0.000 0.777 199 P CB 0.429 32.104 31.700 -0.042 0.000 0.875 200 G N 0.639 109.391 108.800 -0.081 0.000 2.205 200 G HA2 -0.258 3.708 3.960 0.011 0.000 0.261 200 G HA3 -0.258 3.708 3.960 0.011 0.000 0.261 200 G C 0.496 175.341 174.900 -0.092 0.000 0.980 200 G CA 0.433 45.490 45.100 -0.072 0.000 0.632 200 G HN 0.847 nan 8.290 nan 0.000 0.533 201 S N -0.476 115.136 115.700 -0.146 0.000 2.634 201 S HA 0.466 4.943 4.470 0.011 0.000 0.261 201 S C 1.027 175.526 174.600 -0.168 0.000 1.271 201 S CA 0.539 58.635 58.200 -0.173 0.000 0.985 201 S CB 0.915 63.928 63.200 -0.313 0.000 0.968 201 S HN 0.403 nan 8.310 nan 0.000 0.568 202 Q N -0.428 119.321 119.800 -0.085 0.000 2.466 202 Q HA 0.091 4.438 4.340 0.011 0.000 0.210 202 Q C 0.598 176.599 176.000 0.001 0.000 0.961 202 Q CA 0.099 55.940 55.803 0.063 0.000 0.953 202 Q CB -0.139 28.727 28.738 0.213 0.000 1.011 202 Q HN 0.510 nan 8.270 nan 0.000 0.516 203 R N 1.308 121.491 120.500 -0.529 0.000 2.537 203 R HA 0.050 4.397 4.340 0.011 0.000 0.280 203 R C -0.674 175.515 176.300 -0.184 0.000 1.058 203 R CA 0.138 55.833 56.100 -0.676 0.000 1.057 203 R CB 0.495 30.034 30.300 -1.270 0.000 0.973 203 R HN -0.240 nan 8.270 nan 0.000 0.438 204 K N 4.739 125.140 120.400 0.003 0.000 2.098 204 K HA 0.437 4.764 4.320 0.011 0.000 0.258 204 K C -2.253 174.385 176.600 0.064 0.000 0.973 204 K CA -1.835 54.487 56.287 0.058 0.000 0.898 204 K CB 1.252 33.827 32.500 0.124 0.000 1.057 204 K HN 0.455 nan 8.250 nan 0.000 0.447 205 P HA 0.376 nan 4.420 nan 0.000 0.283 205 P C -2.617 174.700 177.300 0.029 0.000 1.278 205 P CA -1.647 61.476 63.100 0.039 0.000 0.834 205 P CB 0.735 32.443 31.700 0.014 0.000 1.150 206 P HA 0.301 nan 4.420 nan 0.000 0.276 206 P C -0.465 176.829 177.300 -0.009 0.000 1.261 206 P CA -0.105 62.986 63.100 -0.014 0.000 0.800 206 P CB 0.676 32.372 31.700 -0.006 0.000 1.066 207 M N 1.434 121.021 119.600 -0.022 0.000 2.227 207 M HA 0.220 4.706 4.480 0.011 0.000 0.335 207 M C -0.074 176.219 176.300 -0.013 0.000 1.053 207 M CA -0.748 54.542 55.300 -0.017 0.000 0.973 207 M CB 1.352 33.937 32.600 -0.026 0.000 1.623 207 M HN 0.321 nan 8.290 nan 0.000 0.434 208 D N 2.620 123.016 120.400 -0.006 0.000 2.312 208 D HA 0.381 5.028 4.640 0.011 0.000 0.252 208 D C 1.004 177.302 176.300 -0.004 0.000 1.150 208 D CA -0.267 53.733 54.000 -0.001 0.000 0.870 208 D CB 1.115 41.917 40.800 0.004 0.000 1.153 208 D HN 0.715 nan 8.370 nan 0.000 0.457 209 A N 4.763 127.583 122.820 -0.002 0.000 1.670 209 A HA -0.478 3.849 4.320 0.011 0.000 0.312 209 A C 1.858 179.439 177.584 -0.006 0.000 3.495 209 A CA 3.051 55.087 52.037 -0.003 0.000 0.917 209 A CB -1.246 17.756 19.000 0.003 0.000 0.783 209 A HN 0.761 nan 8.150 nan 0.000 0.530 210 K N -1.835 118.563 120.400 -0.003 0.000 1.970 210 K HA -0.233 4.093 4.320 0.011 0.000 0.225 210 K C 2.228 178.824 176.600 -0.006 0.000 1.045 210 K CA 1.710 57.995 56.287 -0.003 0.000 1.002 210 K CB -0.437 32.062 32.500 -0.001 0.000 0.743 210 K HN 0.625 nan 8.250 nan 0.000 0.445 211 Q N 0.233 120.029 119.800 -0.007 0.000 2.245 211 Q HA -0.305 4.042 4.340 0.011 0.000 0.220 211 Q C 1.980 177.970 176.000 -0.016 0.000 1.050 211 Q CA 2.671 58.468 55.803 -0.010 0.000 0.956 211 Q CB -0.602 28.129 28.738 -0.012 0.000 1.066 211 Q HN 0.424 nan 8.270 nan 0.000 0.430 212 I N -0.790 119.767 120.570 -0.022 0.000 2.133 212 I HA -0.281 3.896 4.170 0.011 0.000 0.238 212 I C 2.287 178.388 176.117 -0.026 0.000 1.074 212 I CA 1.411 62.690 61.300 -0.035 0.000 1.342 212 I CB -0.746 37.231 38.000 -0.038 0.000 1.053 212 I HN 0.232 nan 8.210 nan 0.000 0.404 213 Q N 0.909 120.699 119.800 -0.016 0.000 2.142 213 Q HA -0.307 4.040 4.340 0.011 0.000 0.213 213 Q C 2.261 178.261 176.000 -0.000 0.000 1.004 213 Q CA 2.176 57.974 55.803 -0.008 0.000 0.883 213 Q CB -0.353 28.382 28.738 -0.004 0.000 0.939 213 Q HN 0.427 nan 8.270 nan 0.000 0.413 214 E N 0.622 120.824 120.200 0.003 0.000 2.035 214 E HA -0.228 4.129 4.350 0.011 0.000 0.204 214 E C 1.952 178.575 176.600 0.037 0.000 1.025 214 E CA 1.716 58.126 56.400 0.016 0.000 0.835 214 E CB -0.466 29.244 29.700 0.016 0.000 0.764 214 E HN 0.366 nan 8.360 nan 0.000 0.457 215 A N 1.206 124.042 122.820 0.028 0.000 2.139 215 A HA -0.223 4.103 4.320 0.011 0.000 0.221 215 A C 2.216 179.828 177.584 0.048 0.000 1.159 215 A CA 1.675 53.735 52.037 0.038 0.000 0.662 215 A CB -0.435 18.512 19.000 -0.088 0.000 0.796 215 A HN 0.203 nan 8.150 nan 0.000 0.463 216 R N -0.579 119.932 120.500 0.018 0.000 2.057 216 R HA 0.013 4.359 4.340 0.011 0.000 0.224 216 R C 1.368 177.697 176.300 0.047 0.000 1.136 216 R CA 1.139 57.250 56.100 0.018 0.000 0.968 216 R CB -0.212 30.086 30.300 -0.004 0.000 0.863 216 R HN 0.410 nan 8.270 nan 0.000 0.433 217 K N 0.784 121.204 120.400 0.033 0.000 3.006 217 K HA 0.181 4.508 4.320 0.011 0.000 0.262 217 K C -0.106 176.511 176.600 0.029 0.000 1.289 217 K CA 0.137 56.436 56.287 0.021 0.000 1.245 217 K CB 0.422 32.927 32.500 0.008 0.000 1.614 217 K HN 0.170 nan 8.250 nan 0.000 0.322 218 A N 1.219 124.080 122.820 0.069 0.000 1.998 218 A HA 0.289 4.616 4.320 0.011 0.000 0.180 218 A C -0.304 177.233 177.584 -0.078 0.000 1.858 218 A CA -0.147 51.929 52.037 0.066 0.000 1.403 218 A CB 0.402 19.574 19.000 0.287 0.000 1.550 218 A HN 0.330 nan 8.150 nan 0.000 0.385 219 F N -0.113 119.814 119.950 -0.038 0.000 3.049 219 F HA 0.430 4.962 4.527 0.009 0.000 0.329 219 F C -0.424 175.355 175.800 -0.036 0.000 1.208 219 F CA -1.067 56.915 58.000 -0.029 0.000 0.956 219 F CB 0.626 39.595 39.000 -0.053 0.000 1.469 219 F HN -0.230 nan 8.300 nan 0.000 0.516 220 K N 1.691 122.211 120.400 0.200 0.000 2.351 220 K HA 0.587 4.913 4.320 0.011 0.000 0.287 220 K C -0.290 176.340 176.600 0.050 0.000 1.068 220 K CA 0.312 56.654 56.287 0.092 0.000 0.998 220 K CB -0.416 32.133 32.500 0.080 0.000 0.968 220 K HN 0.569 nan 8.250 nan 0.000 0.464 221 I N 0.000 120.588 120.570 0.031 0.000 2.984 221 I HA 0.000 4.177 4.170 0.011 0.000 0.288 221 I CA 0.000 61.302 61.300 0.004 0.000 1.566 221 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494