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 3m0z_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKLTPNFY RDRVCLNVLA GSKDNAREIY DAAEGHVLVG VLSKNYPDVA DATA SEQUENCE SAVVDXRDYA KLIDNALSVG LGAGDPNQSA XVSEISRQVQ PQHVNQVFTG DATA SEQUENCE VATSRALLGQ NETVVNGLVS PTGTPGXVKI STGPLSSGAA DGIVPLETAI DATA SEQUENCE ALLKDXGGSS IKYFPXGGLK HRAEFEAVAK ACAAHDFWLE PTGGIDLENY DATA SEQUENCE SEILKIALDA GVSKIIPHIY SSIIDKASGN TRPADVRQLL EXTKQLVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.515 175.510 0.009 0.000 1.280 -1 N CA 0.000 53.056 53.050 0.009 0.000 0.885 -1 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 L N 2.050 123.305 121.223 0.054 0.000 2.640 3 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 3 L C 0.475 177.399 176.870 0.091 0.000 1.123 3 L CA 0.154 55.031 54.840 0.062 0.000 0.900 3 L CB 0.884 42.977 42.059 0.057 0.000 1.146 3 L HN 0.734 nan 8.230 nan 0.000 0.484 4 T N -3.255 111.360 114.554 0.103 0.000 2.912 4 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 4 T C -2.751 172.009 174.700 0.100 0.000 1.030 4 T CA -2.288 59.899 62.100 0.146 0.000 1.020 4 T CB 2.141 71.122 68.868 0.188 0.000 1.056 4 T HN -0.293 nan 8.240 nan 0.000 0.480 5 P HA 0.249 nan 4.420 nan 0.000 0.272 5 P C -0.512 176.715 177.300 -0.122 0.000 1.240 5 P CA -0.532 62.481 63.100 -0.144 0.000 0.791 5 P CB 0.329 31.726 31.700 -0.506 0.000 0.978 6 N N 1.509 120.124 118.700 -0.141 0.000 2.767 6 N HA 0.172 4.912 4.740 -0.000 0.000 0.238 6 N C -1.206 174.339 175.510 0.058 0.000 1.083 6 N CA -0.318 52.739 53.050 0.013 0.000 0.964 6 N CB -0.998 37.502 38.487 0.021 0.000 1.252 6 N HN 0.138 nan 8.380 nan 0.000 0.512 7 F N 2.325 122.333 119.950 0.097 0.000 2.484 7 F HA 0.111 4.638 4.527 -0.001 0.000 0.360 7 F C 0.693 176.499 175.800 0.011 0.000 1.101 7 F CA -0.460 57.563 58.000 0.038 0.000 1.251 7 F CB 0.279 39.222 39.000 -0.095 0.000 1.132 7 F HN 0.328 nan 8.300 nan 0.000 0.570 8 Y N 4.584 124.818 120.300 -0.110 0.000 2.496 8 Y HA 0.170 4.719 4.550 -0.001 0.000 0.334 8 Y C 0.904 176.709 175.900 -0.159 0.000 1.080 8 Y CA -0.888 56.925 58.100 -0.478 0.000 1.355 8 Y CB 0.152 38.267 38.460 -0.576 0.000 1.193 8 Y HN 0.640 nan 8.280 nan 0.000 0.523 9 R N 4.657 124.686 120.500 -0.785 0.000 3.405 9 R HA -0.301 4.039 4.340 -0.000 0.000 0.258 9 R C -0.493 175.665 176.300 -0.237 0.000 1.030 9 R CA 1.065 56.853 56.100 -0.518 0.000 0.691 9 R CB -1.575 28.341 30.300 -0.639 0.000 1.093 9 R HN 0.963 nan 8.270 nan 0.000 0.448 10 D N -2.316 118.007 120.400 -0.129 0.000 3.012 10 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 10 D C 0.954 177.110 176.300 -0.241 0.000 1.167 10 D CA 1.906 55.826 54.000 -0.134 0.000 0.854 10 D CB -0.345 40.369 40.800 -0.143 0.000 1.107 10 D HN 0.511 nan 8.370 nan 0.000 0.421 11 R N -0.710 119.720 120.500 -0.116 0.000 2.437 11 R HA 0.282 4.622 4.340 -0.000 0.000 0.184 11 R C -0.202 176.124 176.300 0.044 0.000 0.850 11 R CA 0.825 56.851 56.100 -0.124 0.000 1.073 11 R CB 1.180 31.449 30.300 -0.052 0.000 1.336 11 R HN 0.007 nan 8.270 nan 0.000 0.640 12 V N 0.033 120.099 119.914 0.254 0.000 2.638 12 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 12 V C -1.230 175.021 176.094 0.262 0.000 1.052 12 V CA -1.131 61.340 62.300 0.284 0.000 0.885 12 V CB 1.788 33.727 31.823 0.193 0.000 0.999 12 V HN 0.287 nan 8.190 nan 0.000 0.424 13 C N 6.405 125.776 119.300 0.119 0.000 2.431 13 C HA 0.677 5.136 4.460 -0.000 0.000 0.321 13 C C -0.154 174.787 174.990 -0.081 0.000 1.202 13 C CA -0.625 58.316 59.018 -0.128 0.000 1.398 13 C CB 0.037 27.389 27.740 -0.646 0.000 2.047 13 C HN 0.896 nan 8.230 nan 0.000 0.465 14 L N 5.243 126.435 121.223 -0.052 0.000 2.452 14 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 14 L C 0.404 177.181 176.870 -0.155 0.000 1.188 14 L CA 0.257 55.060 54.840 -0.062 0.000 0.821 14 L CB 0.326 42.350 42.059 -0.058 0.000 1.102 14 L HN 0.700 nan 8.230 nan 0.000 0.470 15 N N 1.552 120.135 118.700 -0.195 0.000 2.461 15 N HA 0.519 5.259 4.740 -0.000 0.000 0.284 15 N C -1.399 174.064 175.510 -0.079 0.000 1.049 15 N CA -0.284 52.592 53.050 -0.290 0.000 0.889 15 N CB 1.975 39.996 38.487 -0.777 0.000 1.365 15 N HN 0.422 nan 8.380 nan 0.000 0.499 16 V N 0.963 120.873 119.914 -0.006 0.000 3.078 16 V HA 0.657 4.776 4.120 -0.000 0.000 0.311 16 V C -0.474 175.625 176.094 0.008 0.000 1.138 16 V CA -0.985 61.370 62.300 0.091 0.000 1.007 16 V CB 1.871 33.719 31.823 0.042 0.000 1.045 16 V HN 0.370 nan 8.190 nan 0.000 0.432 17 L N 2.462 123.659 121.223 -0.042 0.000 2.375 17 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 17 L C 0.649 177.470 176.870 -0.080 0.000 1.107 17 L CA -0.326 54.423 54.840 -0.151 0.000 0.806 17 L CB 1.440 43.333 42.059 -0.277 0.000 1.146 17 L HN 0.997 nan 8.230 nan 0.000 0.447 18 A N 1.177 123.940 122.820 -0.094 0.000 2.306 18 A HA 0.583 4.902 4.320 -0.000 0.000 0.314 18 A C 0.814 178.396 177.584 -0.004 0.000 1.164 18 A CA -0.064 51.963 52.037 -0.016 0.000 0.822 18 A CB 1.159 20.183 19.000 0.039 0.000 1.130 18 A HN 0.913 nan 8.150 nan 0.000 0.496 19 G N 0.291 109.114 108.800 0.038 0.000 2.986 19 G HA2 0.404 4.364 3.960 -0.000 0.000 0.213 19 G HA3 0.404 4.364 3.960 -0.000 0.000 0.213 19 G C 0.410 175.361 174.900 0.086 0.000 1.156 19 G CA 0.901 46.022 45.100 0.036 0.000 0.763 19 G HN 1.657 nan 8.290 nan 0.000 0.547 20 S N -2.015 113.781 115.700 0.160 0.000 2.627 20 S HA 0.357 4.827 4.470 -0.000 0.000 0.268 20 S C 0.309 175.002 174.600 0.155 0.000 1.130 20 S CA -0.768 57.520 58.200 0.147 0.000 0.819 20 S CB 1.235 64.464 63.200 0.048 0.000 1.100 20 S HN -0.148 nan 8.310 nan 0.000 0.465 21 K N 0.833 121.164 120.400 -0.115 0.000 2.057 21 K HA -0.066 4.253 4.320 -0.000 0.000 0.207 21 K C 1.072 177.618 176.600 -0.091 0.000 1.049 21 K CA 1.776 57.872 56.287 -0.318 0.000 0.931 21 K CB -0.666 31.587 32.500 -0.413 0.000 0.714 21 K HN 0.641 nan 8.250 nan 0.000 0.440 22 D N 0.726 121.097 120.400 -0.049 0.000 2.144 22 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 22 D C 1.701 178.014 176.300 0.022 0.000 0.984 22 D CA 0.689 54.680 54.000 -0.014 0.000 0.834 22 D CB -0.320 40.471 40.800 -0.015 0.000 0.955 22 D HN 0.329 nan 8.370 nan 0.000 0.465 23 N N 0.631 119.357 118.700 0.043 0.000 2.120 23 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 23 N C 1.836 177.395 175.510 0.081 0.000 1.024 23 N CA 1.113 54.197 53.050 0.057 0.000 0.852 23 N CB 0.131 38.654 38.487 0.061 0.000 1.003 23 N HN 0.012 nan 8.380 nan 0.000 0.424 24 A N 1.663 124.562 122.820 0.132 0.000 1.908 24 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 24 A C 2.221 179.870 177.584 0.109 0.000 1.181 24 A CA 1.230 53.357 52.037 0.149 0.000 0.627 24 A CB -0.567 18.609 19.000 0.292 0.000 0.818 24 A HN 0.376 nan 8.150 nan 0.000 0.445 25 R N -0.390 120.153 120.500 0.073 0.000 2.081 25 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 25 R C 2.155 178.518 176.300 0.104 0.000 1.131 25 R CA 1.602 57.751 56.100 0.081 0.000 0.960 25 R CB -0.353 29.969 30.300 0.036 0.000 0.856 25 R HN 0.678 nan 8.270 nan 0.000 0.436 26 E N 0.508 120.748 120.200 0.066 0.000 2.106 26 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 26 E C 2.061 178.690 176.600 0.047 0.000 0.984 26 E CA 0.954 57.381 56.400 0.046 0.000 0.806 26 E CB -0.078 29.637 29.700 0.026 0.000 0.750 26 E HN 0.339 nan 8.360 nan 0.000 0.458 27 I N 0.369 120.978 120.570 0.065 0.000 2.179 27 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 27 I C 2.431 178.594 176.117 0.078 0.000 1.088 27 I CA 1.131 62.464 61.300 0.055 0.000 1.357 27 I CB -0.255 37.781 38.000 0.060 0.000 1.051 27 I HN 0.115 nan 8.210 nan 0.000 0.409 28 Y N 1.604 121.889 120.300 -0.025 0.000 2.224 28 Y HA -0.320 4.230 4.550 -0.001 0.000 0.289 28 Y C 2.148 178.019 175.900 -0.049 0.000 1.146 28 Y CA 2.027 60.103 58.100 -0.040 0.000 1.182 28 Y CB -0.415 38.027 38.460 -0.029 0.000 0.983 28 Y HN 0.286 nan 8.280 nan 0.000 0.524 29 D N -0.345 120.042 120.400 -0.021 0.000 2.097 29 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 29 D C 2.212 178.446 176.300 -0.110 0.000 0.989 29 D CA 1.636 55.578 54.000 -0.097 0.000 0.827 29 D CB -0.372 40.417 40.800 -0.019 0.000 0.966 29 D HN 0.352 nan 8.370 nan 0.000 0.456 30 A N 0.203 122.985 122.820 -0.064 0.000 1.972 30 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 30 A C 2.235 179.769 177.584 -0.084 0.000 1.169 30 A CA 1.859 53.859 52.037 -0.062 0.000 0.635 30 A CB -0.818 18.157 19.000 -0.041 0.000 0.810 30 A HN 0.349 nan 8.150 nan 0.000 0.446 31 A N -1.214 121.543 122.820 -0.104 0.000 2.251 31 A HA 0.310 4.630 4.320 -0.000 0.000 0.209 31 A C 0.640 178.139 177.584 -0.141 0.000 1.187 31 A CA 0.743 52.720 52.037 -0.101 0.000 0.823 31 A CB -0.491 18.461 19.000 -0.080 0.000 0.846 31 A HN 0.572 nan 8.150 nan 0.000 0.486 32 E N -2.526 117.542 120.200 -0.220 0.000 2.586 32 E HA -0.274 4.075 4.350 -0.000 0.000 0.259 32 E C 0.930 177.188 176.600 -0.571 0.000 1.107 32 E CA 0.478 56.707 56.400 -0.285 0.000 0.754 32 E CB -2.023 27.620 29.700 -0.095 0.000 1.335 32 E HN 1.490 nan 8.360 nan 0.000 0.411 33 G N 0.085 108.458 108.800 -0.713 0.000 2.205 33 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 33 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 33 G C 0.110 174.733 174.900 -0.463 0.000 0.980 33 G CA 0.425 45.028 45.100 -0.829 0.000 0.632 33 G HN 0.489 nan 8.290 nan 0.000 0.533 34 H N -0.006 118.987 119.070 -0.128 0.000 2.640 34 H HA 0.590 5.146 4.556 -0.000 0.000 0.220 34 H C 0.066 175.336 175.328 -0.097 0.000 1.852 34 H CA 0.698 56.702 56.048 -0.073 0.000 1.275 34 H CB 0.034 29.794 29.762 -0.003 0.000 1.675 34 H HN 0.398 nan 8.280 nan 0.000 0.523 35 V N 1.605 121.507 119.914 -0.021 0.000 3.178 35 V HA 0.398 4.517 4.120 -0.000 0.000 0.302 35 V C -1.566 174.499 176.094 -0.049 0.000 1.262 35 V CA -0.869 61.408 62.300 -0.038 0.000 1.030 35 V CB 3.249 35.073 31.823 0.001 0.000 1.074 35 V HN 0.318 nan 8.190 nan 0.000 0.438 36 L N 4.550 125.703 121.223 -0.117 0.000 2.349 36 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 36 L C -0.835 175.975 176.870 -0.101 0.000 0.996 36 L CA -0.830 53.931 54.840 -0.131 0.000 0.825 36 L CB 2.020 43.915 42.059 -0.274 0.000 1.243 36 L HN 0.422 nan 8.230 nan 0.000 0.412 37 V N 2.385 122.263 119.914 -0.060 0.000 2.364 37 V HA 0.445 4.565 4.120 -0.000 0.000 0.272 37 V C 0.769 176.803 176.094 -0.100 0.000 1.036 37 V CA -0.481 61.783 62.300 -0.059 0.000 0.880 37 V CB 1.303 33.111 31.823 -0.025 0.000 0.991 37 V HN 0.846 nan 8.190 nan 0.000 0.460 38 G N 4.040 112.773 108.800 -0.112 0.000 2.353 38 G HA2 0.542 4.502 3.960 -0.000 0.000 0.284 38 G HA3 0.542 4.502 3.960 -0.000 0.000 0.284 38 G C -0.801 173.972 174.900 -0.211 0.000 1.172 38 G CA -0.220 44.802 45.100 -0.130 0.000 0.854 38 G HN 0.563 nan 8.290 nan 0.000 0.485 39 V N 3.351 123.141 119.914 -0.207 0.000 2.588 39 V HA 0.425 4.544 4.120 -0.000 0.000 0.304 39 V C -0.073 175.972 176.094 -0.082 0.000 1.042 39 V CA -0.701 61.457 62.300 -0.237 0.000 0.877 39 V CB 1.781 33.353 31.823 -0.418 0.000 0.996 39 V HN 0.622 nan 8.190 nan 0.000 0.425 40 L N 2.805 124.013 121.223 -0.025 0.000 2.282 40 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 40 L C 1.646 178.592 176.870 0.127 0.000 1.033 40 L CA -0.081 54.762 54.840 0.004 0.000 0.807 40 L CB 1.717 43.740 42.059 -0.061 0.000 1.209 40 L HN 0.800 nan 8.230 nan 0.000 0.423 41 S N 2.549 118.311 115.700 0.104 0.000 2.380 41 S HA -0.244 4.225 4.470 -0.000 0.000 0.229 41 S C 1.796 176.492 174.600 0.160 0.000 1.043 41 S CA 1.857 60.143 58.200 0.144 0.000 1.038 41 S CB -0.021 63.215 63.200 0.060 0.000 0.872 41 S HN 0.694 nan 8.310 nan 0.000 0.456 42 K N 0.406 120.844 120.400 0.064 0.000 2.362 42 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 42 K C 0.940 177.524 176.600 -0.026 0.000 1.046 42 K CA 0.969 57.269 56.287 0.022 0.000 0.952 42 K CB -0.087 32.412 32.500 -0.001 0.000 0.753 42 K HN 0.329 nan 8.250 nan 0.000 0.466 43 N N -0.009 118.639 118.700 -0.088 0.000 2.449 43 N HA -0.017 4.723 4.740 -0.000 0.000 0.191 43 N C -0.941 174.220 175.510 -0.582 0.000 1.161 43 N CA 0.537 53.398 53.050 -0.314 0.000 0.863 43 N CB 0.248 38.506 38.487 -0.382 0.000 0.980 43 N HN 0.119 nan 8.380 nan 0.000 0.458 44 Y N -0.556 119.740 120.300 -0.007 0.000 2.499 44 Y HA 0.352 4.902 4.550 -0.001 0.000 0.347 44 Y C -1.620 174.280 175.900 -0.000 0.000 0.987 44 Y CA -2.057 56.043 58.100 0.000 0.000 1.044 44 Y CB 2.048 40.510 38.460 0.002 0.000 1.245 44 Y HN -0.160 nan 8.280 nan 0.000 0.461 45 P HA 0.025 nan 4.420 nan 0.000 0.240 45 P C -0.746 176.601 177.300 0.079 0.000 1.190 45 P CA 1.112 64.261 63.100 0.081 0.000 0.781 45 P CB 0.731 32.466 31.700 0.059 0.000 0.931 46 D N -3.326 117.133 120.400 0.099 0.000 2.725 46 D HA 0.008 4.647 4.640 -0.000 0.000 0.292 46 D C 0.724 177.048 176.300 0.039 0.000 1.288 46 D CA -0.841 53.194 54.000 0.058 0.000 0.784 46 D CB 0.436 41.258 40.800 0.037 0.000 1.308 46 D HN -0.339 nan 8.370 nan 0.000 0.429 47 V N 0.472 120.392 119.914 0.010 0.000 2.287 47 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 47 V C 2.599 178.665 176.094 -0.047 0.000 1.053 47 V CA 2.977 65.264 62.300 -0.022 0.000 1.027 47 V CB -1.165 30.648 31.823 -0.017 0.000 0.646 47 V HN 0.785 nan 8.190 nan 0.000 0.447 48 A N -0.556 122.248 122.820 -0.026 0.000 1.902 48 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 48 A C 2.482 180.035 177.584 -0.051 0.000 1.181 48 A CA 2.282 54.299 52.037 -0.033 0.000 0.623 48 A CB -0.699 18.293 19.000 -0.013 0.000 0.818 48 A HN 0.518 nan 8.150 nan 0.000 0.443 49 S N -0.067 115.617 115.700 -0.025 0.000 2.356 49 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 49 S C 2.347 176.814 174.600 -0.222 0.000 1.032 49 S CA 1.241 59.435 58.200 -0.009 0.000 1.005 49 S CB -0.544 62.736 63.200 0.133 0.000 0.867 49 S HN 0.812 nan 8.310 nan 0.000 0.449 50 A N 1.152 123.732 122.820 -0.401 0.000 1.908 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 50 A C 2.362 179.645 177.584 -0.502 0.000 1.181 50 A CA 1.643 53.135 52.037 -0.908 0.000 0.627 50 A CB -0.983 17.702 19.000 -0.525 0.000 0.818 50 A HN 0.340 nan 8.150 nan 0.000 0.445 51 V N -0.448 119.315 119.914 -0.253 0.000 2.295 51 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 51 V C 2.595 178.616 176.094 -0.121 0.000 1.049 51 V CA 1.985 64.194 62.300 -0.151 0.000 1.024 51 V CB -0.684 31.084 31.823 -0.092 0.000 0.648 51 V HN 0.381 nan 8.190 nan 0.000 0.447 52 V N -0.350 119.498 119.914 -0.109 0.000 2.295 52 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 52 V C 1.320 177.383 176.094 -0.051 0.000 1.049 52 V CA 1.630 63.892 62.300 -0.063 0.000 1.024 52 V CB -0.474 31.327 31.823 -0.038 0.000 0.648 52 V HN 0.572 nan 8.190 nan 0.000 0.447 56 D N 0.304 120.708 120.400 0.006 0.000 2.097 56 D HA -0.106 4.533 4.640 -0.000 0.000 0.197 56 D C 1.446 177.726 176.300 -0.034 0.000 0.984 56 D CA 1.445 55.424 54.000 -0.034 0.000 0.826 56 D CB 0.045 40.802 40.800 -0.072 0.000 0.973 56 D HN 0.157 nan 8.370 nan 0.000 0.460 57 Y N 0.813 121.086 120.300 -0.045 0.000 2.102 57 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 57 Y C 2.513 178.360 175.900 -0.088 0.000 1.178 57 Y CA 1.782 59.849 58.100 -0.055 0.000 1.146 57 Y CB -0.747 37.691 38.460 -0.037 0.000 0.968 57 Y HN 0.059 nan 8.280 nan 0.000 0.504 58 A N -0.128 122.749 122.820 0.094 0.000 1.902 58 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 58 A C 2.164 179.714 177.584 -0.057 0.000 1.181 58 A CA 1.990 54.025 52.037 -0.003 0.000 0.623 58 A CB -0.567 18.430 19.000 -0.005 0.000 0.818 58 A HN 0.448 nan 8.150 nan 0.000 0.443 59 K N -0.391 119.983 120.400 -0.044 0.000 2.097 59 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 59 K C 1.706 178.253 176.600 -0.089 0.000 1.049 59 K CA 1.324 57.575 56.287 -0.059 0.000 0.933 59 K CB -0.373 32.101 32.500 -0.044 0.000 0.717 59 K HN 0.480 nan 8.250 nan 0.000 0.442 60 L N 0.976 122.141 121.223 -0.097 0.000 2.275 60 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 60 L C 1.763 178.507 176.870 -0.210 0.000 1.119 60 L CA 0.790 55.562 54.840 -0.114 0.000 0.790 60 L CB -0.257 41.741 42.059 -0.102 0.000 0.919 60 L HN 0.293 nan 8.230 nan 0.000 0.443 61 I N -4.881 115.487 120.570 -0.338 0.000 3.569 61 I HA 0.281 4.450 4.170 -0.000 0.000 0.334 61 I C -0.636 175.046 176.117 -0.725 0.000 1.570 61 I CA -0.431 60.365 61.300 -0.841 0.000 1.082 61 I CB 0.300 37.830 38.000 -0.784 0.000 1.323 61 I HN -0.074 nan 8.210 nan 0.000 0.489 62 D N 2.127 122.331 120.400 -0.327 0.000 2.911 62 D HA -0.282 4.357 4.640 -0.000 0.000 0.227 62 D C 0.527 176.764 176.300 -0.106 0.000 1.164 62 D CA 1.518 55.430 54.000 -0.146 0.000 0.782 62 D CB -1.483 39.296 40.800 -0.035 0.000 1.094 62 D HN 0.829 nan 8.370 nan 0.000 0.425 63 N N -2.108 116.519 118.700 -0.121 0.000 2.925 63 N HA -0.229 4.511 4.740 -0.000 0.000 0.244 63 N C 0.300 175.775 175.510 -0.058 0.000 1.000 63 N CA 1.255 54.267 53.050 -0.065 0.000 0.895 63 N CB -1.196 37.276 38.487 -0.024 0.000 1.119 63 N HN 0.536 nan 8.380 nan 0.000 0.569 64 A N 0.168 122.921 122.820 -0.112 0.000 2.958 64 A HA 0.386 4.705 4.320 -0.000 0.000 0.247 64 A C 0.363 177.913 177.584 -0.058 0.000 1.679 64 A CA -0.043 51.956 52.037 -0.062 0.000 1.345 64 A CB -0.480 18.510 19.000 -0.017 0.000 1.013 64 A HN 0.356 nan 8.150 nan 0.000 0.641 65 L N 0.314 121.516 121.223 -0.035 0.000 2.309 65 L HA 0.625 4.965 4.340 -0.000 0.000 0.282 65 L C 0.152 177.035 176.870 0.022 0.000 1.036 65 L CA 0.013 54.836 54.840 -0.027 0.000 0.806 65 L CB 1.891 43.935 42.059 -0.025 0.000 1.220 65 L HN 0.082 nan 8.230 nan 0.000 0.429 66 S N 4.271 119.985 115.700 0.023 0.000 2.498 66 S HA 0.544 5.014 4.470 -0.000 0.000 0.324 66 S C -0.748 173.896 174.600 0.073 0.000 1.071 66 S CA -0.680 57.605 58.200 0.141 0.000 1.113 66 S CB 0.584 63.878 63.200 0.156 0.000 0.976 66 S HN 0.486 nan 8.310 nan 0.000 0.462 67 V N 5.391 125.340 119.914 0.059 0.000 2.470 67 V HA 0.483 4.603 4.120 -0.000 0.000 0.276 67 V C 1.256 177.369 176.094 0.032 0.000 1.040 67 V CA 0.100 62.407 62.300 0.011 0.000 1.008 67 V CB 0.621 32.438 31.823 -0.009 0.000 0.990 67 V HN 0.914 nan 8.190 nan 0.000 0.477 68 G N 3.361 112.168 108.800 0.012 0.000 2.441 68 G HA2 0.553 4.512 3.960 -0.000 0.000 0.334 68 G HA3 0.553 4.512 3.960 -0.000 0.000 0.334 68 G C 0.437 175.340 174.900 0.006 0.000 1.161 68 G CA -0.742 44.367 45.100 0.015 0.000 0.935 68 G HN 0.608 nan 8.290 nan 0.000 0.488 69 L N 1.420 122.644 121.223 0.002 0.000 1.993 69 L HA 0.316 4.656 4.340 -0.000 0.000 0.206 69 L C 1.562 178.428 176.870 -0.007 0.000 1.074 69 L CA 1.419 56.259 54.840 0.000 0.000 0.746 69 L CB -0.828 41.229 42.059 -0.003 0.000 0.896 69 L HN 0.932 nan 8.230 nan 0.000 0.435 70 G N -1.293 107.490 108.800 -0.029 0.000 3.039 70 G HA2 0.230 4.190 3.960 -0.000 0.000 0.686 70 G HA3 0.230 4.190 3.960 -0.000 0.000 0.686 70 G C 0.240 175.129 174.900 -0.018 0.000 1.066 70 G CA -0.553 44.524 45.100 -0.039 0.000 0.774 70 G HN 1.085 nan 8.290 nan 0.000 0.591 71 A N 0.770 123.582 122.820 -0.013 0.000 2.687 71 A HA 0.345 4.664 4.320 -0.000 0.000 0.299 71 A C 2.776 180.384 177.584 0.040 0.000 1.497 71 A CA 1.656 53.704 52.037 0.019 0.000 0.751 71 A CB -1.374 17.634 19.000 0.012 0.000 1.048 71 A HN 3.144 nan 8.150 nan 0.000 0.464 72 G N -0.661 108.161 108.800 0.036 0.000 2.393 72 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.304 72 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.304 72 G C 0.085 175.019 174.900 0.055 0.000 0.977 72 G CA 1.047 46.181 45.100 0.057 0.000 0.803 72 G HN 1.369 nan 8.290 nan 0.000 0.511 73 D N 0.224 120.644 120.400 0.032 0.000 2.393 73 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 73 D C -0.064 176.256 176.300 0.033 0.000 1.192 73 D CA -2.176 51.844 54.000 0.034 0.000 0.882 73 D CB 1.111 41.926 40.800 0.025 0.000 1.038 73 D HN 0.176 nan 8.370 nan 0.000 0.499 74 P HA -0.150 nan 4.420 nan 0.000 0.221 74 P C 0.657 177.978 177.300 0.036 0.000 1.145 74 P CA 0.665 63.792 63.100 0.045 0.000 0.795 74 P CB 0.430 32.163 31.700 0.056 0.000 0.775 75 N N -0.191 118.528 118.700 0.032 0.000 2.573 75 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 75 N C 1.474 176.998 175.510 0.024 0.000 1.107 75 N CA 0.720 53.786 53.050 0.027 0.000 0.918 75 N CB -0.176 38.326 38.487 0.025 0.000 0.966 75 N HN 0.317 nan 8.380 nan 0.000 0.448 76 Q N -0.189 119.625 119.800 0.024 0.000 2.403 76 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 76 Q C 1.687 177.699 176.000 0.019 0.000 0.932 76 Q CA 0.007 55.823 55.803 0.022 0.000 0.945 76 Q CB 0.204 28.954 28.738 0.021 0.000 1.045 76 Q HN 0.224 nan 8.270 nan 0.000 0.511 77 S N 0.792 116.504 115.700 0.021 0.000 2.356 77 S HA -0.060 4.409 4.470 -0.000 0.000 0.223 77 S C 1.156 175.762 174.600 0.011 0.000 1.032 77 S CA 0.800 59.010 58.200 0.017 0.000 1.005 77 S CB 0.020 63.235 63.200 0.025 0.000 0.867 77 S HN 0.451 nan 8.310 nan 0.000 0.449 81 S N 0.514 116.208 115.700 -0.010 0.000 2.368 81 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 81 S C 1.711 176.302 174.600 -0.015 0.000 1.030 81 S CA 2.355 60.547 58.200 -0.014 0.000 0.999 81 S CB -0.012 63.181 63.200 -0.011 0.000 0.844 81 S HN 0.685 nan 8.310 nan 0.000 0.459 82 E N 1.400 121.592 120.200 -0.013 0.000 2.072 82 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 82 E C 1.794 178.380 176.600 -0.023 0.000 0.982 82 E CA 0.891 57.281 56.400 -0.016 0.000 0.803 82 E CB -0.384 29.308 29.700 -0.012 0.000 0.755 82 E HN 0.512 nan 8.360 nan 0.000 0.453 83 I N 0.141 120.693 120.570 -0.029 0.000 2.163 83 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 83 I C 2.263 178.357 176.117 -0.039 0.000 1.085 83 I CA 1.371 62.644 61.300 -0.045 0.000 1.347 83 I CB -0.280 37.685 38.000 -0.057 0.000 1.044 83 I HN 0.057 nan 8.210 nan 0.000 0.408 84 S N 0.206 115.888 115.700 -0.030 0.000 2.383 84 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 84 S C 2.024 176.612 174.600 -0.020 0.000 1.026 84 S CA 1.328 59.513 58.200 -0.025 0.000 0.981 84 S CB -0.380 62.807 63.200 -0.023 0.000 0.818 84 S HN 0.404 nan 8.310 nan 0.000 0.472 85 R N 1.366 121.855 120.500 -0.018 0.000 2.105 85 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 85 R C 2.122 178.412 176.300 -0.016 0.000 1.135 85 R CA 1.633 57.724 56.100 -0.015 0.000 0.967 85 R CB -0.227 30.065 30.300 -0.013 0.000 0.861 85 R HN 0.438 nan 8.270 nan 0.000 0.442 86 Q N -0.374 119.413 119.800 -0.021 0.000 2.212 86 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 86 Q C 2.104 178.089 176.000 -0.024 0.000 0.950 86 Q CA 1.224 57.013 55.803 -0.023 0.000 0.863 86 Q CB 0.454 29.175 28.738 -0.029 0.000 0.944 86 Q HN 0.233 nan 8.270 nan 0.000 0.465 87 V N 0.228 120.125 119.914 -0.028 0.000 2.535 87 V HA -0.116 4.003 4.120 -0.000 0.000 0.246 87 V C 0.399 176.484 176.094 -0.015 0.000 1.045 87 V CA 0.617 62.901 62.300 -0.027 0.000 1.058 87 V CB -0.090 31.711 31.823 -0.036 0.000 0.689 87 V HN 0.404 nan 8.190 nan 0.000 0.461 88 Q N -0.749 119.044 119.800 -0.011 0.000 2.459 88 Q HA -0.135 4.204 4.340 -0.000 0.000 0.314 88 Q C -2.294 173.709 176.000 0.005 0.000 1.432 88 Q CA 0.601 56.403 55.803 -0.001 0.000 0.823 88 Q CB -1.817 26.922 28.738 0.001 0.000 1.124 88 Q HN 0.490 nan 8.270 nan 0.000 0.392 89 P HA 0.077 nan 4.420 nan 0.000 0.282 89 P C 0.423 177.747 177.300 0.040 0.000 1.287 89 P CA -0.140 62.970 63.100 0.017 0.000 0.792 89 P CB 0.639 32.349 31.700 0.017 0.000 1.163 90 Q N -1.636 118.198 119.800 0.056 0.000 2.297 90 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 90 Q C 0.698 176.796 176.000 0.163 0.000 0.962 90 Q CA 1.129 56.987 55.803 0.091 0.000 0.879 90 Q CB -0.001 28.778 28.738 0.068 0.000 0.947 90 Q HN 0.511 nan 8.270 nan 0.000 0.462 91 H N -1.093 117.993 119.070 0.027 0.000 3.038 91 H HA 0.416 4.971 4.556 -0.001 0.000 0.362 91 H C -1.870 173.484 175.328 0.043 0.000 1.167 91 H CA -0.585 55.492 56.048 0.048 0.000 1.197 91 H CB 1.730 31.512 29.762 0.034 0.000 1.840 91 H HN -0.184 nan 8.280 nan 0.000 0.540 92 V N 4.556 124.213 119.914 -0.427 0.000 2.638 92 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 92 V C -0.139 175.772 176.094 -0.305 0.000 1.052 92 V CA -1.046 61.114 62.300 -0.233 0.000 0.885 92 V CB 1.944 33.693 31.823 -0.123 0.000 0.999 92 V HN 0.703 nan 8.190 nan 0.000 0.424 93 N N 3.943 122.596 118.700 -0.078 0.000 2.434 93 N HA 0.435 5.175 4.740 -0.000 0.000 0.272 93 N C -0.851 174.657 175.510 -0.003 0.000 1.040 93 N CA -0.425 52.630 53.050 0.009 0.000 0.956 93 N CB 1.811 40.356 38.487 0.097 0.000 1.108 93 N HN 0.577 nan 8.380 nan 0.000 0.481 94 Q N 0.859 120.664 119.800 0.008 0.000 2.451 94 Q HA 0.394 4.734 4.340 -0.000 0.000 0.281 94 Q C -0.193 175.839 176.000 0.052 0.000 1.099 94 Q CA -0.817 54.996 55.803 0.017 0.000 0.806 94 Q CB 2.626 31.364 28.738 -0.001 0.000 1.419 94 Q HN 0.450 nan 8.270 nan 0.000 0.427 95 V N -1.096 118.856 119.914 0.063 0.000 3.214 95 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 95 V C 1.230 177.414 176.094 0.151 0.000 1.078 95 V CA -0.341 62.028 62.300 0.116 0.000 1.077 95 V CB 0.187 32.074 31.823 0.107 0.000 1.121 95 V HN 0.869 nan 8.190 nan 0.000 0.468 96 F N 2.005 121.987 119.950 0.053 0.000 2.161 96 F HA -0.169 4.359 4.527 0.001 0.000 0.300 96 F C 2.370 178.192 175.800 0.037 0.000 1.089 96 F CA 2.503 60.534 58.000 0.052 0.000 1.282 96 F CB -0.296 38.735 39.000 0.052 0.000 1.010 96 F HN 0.787 nan 8.300 nan 0.000 0.485 97 T N -2.972 111.684 114.554 0.170 0.000 3.148 97 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 97 T C 1.703 176.400 174.700 -0.005 0.000 1.134 97 T CA 0.546 62.690 62.100 0.072 0.000 1.051 97 T CB -0.273 68.679 68.868 0.141 0.000 0.959 97 T HN 0.309 nan 8.240 nan 0.000 0.525 98 G N 0.219 109.009 108.800 -0.016 0.000 3.062 98 G HA2 0.266 4.226 3.960 -0.000 0.000 0.228 98 G HA3 0.266 4.226 3.960 -0.000 0.000 0.228 98 G C 1.204 176.076 174.900 -0.047 0.000 1.094 98 G CA 0.068 45.156 45.100 -0.020 0.000 0.782 98 G HN 0.397 nan 8.290 nan 0.000 0.541 99 V N 1.838 121.701 119.914 -0.086 0.000 2.261 99 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 99 V C 3.254 179.302 176.094 -0.077 0.000 1.047 99 V CA 2.379 64.629 62.300 -0.084 0.000 1.015 99 V CB -0.732 31.016 31.823 -0.124 0.000 0.642 99 V HN 0.402 nan 8.190 nan 0.000 0.446 100 A N -0.508 122.253 122.820 -0.099 0.000 1.930 100 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 100 A C 2.385 179.940 177.584 -0.049 0.000 1.175 100 A CA 2.378 54.371 52.037 -0.074 0.000 0.627 100 A CB -0.952 17.997 19.000 -0.086 0.000 0.815 100 A HN 0.512 nan 8.150 nan 0.000 0.443 101 T N -0.054 114.474 114.554 -0.043 0.000 2.708 101 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 101 T C 2.281 176.966 174.700 -0.025 0.000 1.037 101 T CA 1.779 63.862 62.100 -0.028 0.000 1.146 101 T CB -0.335 68.521 68.868 -0.021 0.000 0.865 101 T HN 0.459 nan 8.240 nan 0.000 0.435 102 S N 0.680 116.363 115.700 -0.028 0.000 2.356 102 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 102 S C 2.164 176.750 174.600 -0.023 0.000 1.032 102 S CA 1.216 59.401 58.200 -0.025 0.000 1.005 102 S CB -0.248 62.934 63.200 -0.030 0.000 0.867 102 S HN 0.307 nan 8.310 nan 0.000 0.449 103 R N 2.070 122.554 120.500 -0.026 0.000 2.083 103 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 103 R C 2.124 178.414 176.300 -0.016 0.000 1.137 103 R CA 1.868 57.955 56.100 -0.020 0.000 0.951 103 R CB -1.035 29.251 30.300 -0.024 0.000 0.851 103 R HN 0.305 nan 8.270 nan 0.000 0.434 104 A N 0.356 123.164 122.820 -0.019 0.000 1.902 104 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 104 A C 2.270 179.847 177.584 -0.012 0.000 1.181 104 A CA 1.565 53.593 52.037 -0.016 0.000 0.623 104 A CB -0.564 18.426 19.000 -0.017 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.443 105 L N -0.860 120.355 121.223 -0.013 0.000 2.179 105 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 105 L C 2.427 179.291 176.870 -0.009 0.000 1.096 105 L CA 0.464 55.298 54.840 -0.011 0.000 0.779 105 L CB -0.505 41.547 42.059 -0.012 0.000 0.922 105 L HN 0.338 nan 8.230 nan 0.000 0.443 106 L N 0.176 121.393 121.223 -0.009 0.000 2.079 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 106 L C 1.741 178.610 176.870 -0.002 0.000 1.081 106 L CA 1.305 56.142 54.840 -0.005 0.000 0.752 106 L CB -0.788 41.269 42.059 -0.003 0.000 0.896 106 L HN 0.536 nan 8.230 nan 0.000 0.433 107 G N -0.445 108.354 108.800 -0.002 0.000 2.148 107 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 107 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 107 G C -0.012 174.890 174.900 0.004 0.000 0.981 107 G CA 0.664 45.764 45.100 -0.000 0.000 0.670 107 G HN 0.524 nan 8.290 nan 0.000 0.528 108 Q N -2.040 117.764 119.800 0.007 0.000 2.534 108 Q HA 0.666 5.006 4.340 -0.000 0.000 0.290 108 Q C -0.083 175.926 176.000 0.016 0.000 0.991 108 Q CA -0.946 54.865 55.803 0.013 0.000 0.783 108 Q CB 0.240 28.989 28.738 0.018 0.000 1.470 108 Q HN -0.039 nan 8.270 nan 0.000 0.406 109 N N -0.063 118.650 118.700 0.022 0.000 2.230 109 N HA 0.089 4.829 4.740 -0.000 0.000 0.202 109 N C -0.025 175.513 175.510 0.045 0.000 1.119 109 N CA 0.253 53.317 53.050 0.024 0.000 0.851 109 N CB 0.589 39.086 38.487 0.016 0.000 0.990 109 N HN 0.666 nan 8.380 nan 0.000 0.497 110 E N 0.294 120.529 120.200 0.058 0.000 2.060 110 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 110 E C 0.081 176.749 176.600 0.113 0.000 0.974 110 E CA 0.579 57.033 56.400 0.090 0.000 0.808 110 E CB 0.019 29.767 29.700 0.080 0.000 0.768 110 E HN 0.059 nan 8.360 nan 0.000 0.453 111 T N 2.193 116.797 114.554 0.083 0.000 2.933 111 T HA 0.030 4.380 4.350 -0.000 0.000 0.306 111 T C 0.045 174.808 174.700 0.105 0.000 1.045 111 T CA -0.064 62.088 62.100 0.087 0.000 1.143 111 T CB 0.915 69.810 68.868 0.045 0.000 1.003 111 T HN -0.164 nan 8.240 nan 0.000 0.540 112 V N 4.920 124.929 119.914 0.158 0.000 2.488 112 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 112 V C 0.226 176.316 176.094 -0.007 0.000 1.046 112 V CA -0.354 62.063 62.300 0.195 0.000 0.986 112 V CB 1.145 33.229 31.823 0.434 0.000 0.989 112 V HN 0.656 nan 8.190 nan 0.000 0.475 113 V N 5.662 125.565 119.914 -0.018 0.000 2.407 113 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 113 V C 0.012 176.085 176.094 -0.034 0.000 1.018 113 V CA -0.997 61.251 62.300 -0.086 0.000 0.842 113 V CB 1.682 33.478 31.823 -0.045 0.000 0.996 113 V HN 1.049 nan 8.190 nan 0.000 0.426 114 N N 3.337 122.004 118.700 -0.054 0.000 2.463 114 N HA 0.661 5.401 4.740 -0.000 0.000 0.270 114 N C -0.123 175.435 175.510 0.080 0.000 1.205 114 N CA -0.290 52.801 53.050 0.067 0.000 0.974 114 N CB 1.608 40.193 38.487 0.164 0.000 1.197 114 N HN 0.699 nan 8.380 nan 0.000 0.504 115 G N -0.231 108.658 108.800 0.149 0.000 2.666 115 G HA2 0.462 4.421 3.960 -0.000 0.000 0.303 115 G HA3 0.462 4.421 3.960 -0.000 0.000 0.303 115 G C -1.346 173.691 174.900 0.229 0.000 1.412 115 G CA -0.712 44.489 45.100 0.168 0.000 0.979 115 G HN 0.622 nan 8.290 nan 0.000 0.507 116 L N 3.980 125.326 121.223 0.206 0.000 2.418 116 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 116 L C 0.317 177.339 176.870 0.253 0.000 1.135 116 L CA -0.203 54.763 54.840 0.210 0.000 0.870 116 L CB 0.745 42.901 42.059 0.161 0.000 1.154 116 L HN 0.553 nan 8.230 nan 0.000 0.462 117 V N 1.900 121.969 119.914 0.258 0.000 3.040 117 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 117 V C -0.295 175.925 176.094 0.210 0.000 1.115 117 V CA -0.443 61.987 62.300 0.218 0.000 0.998 117 V CB 2.016 33.980 31.823 0.234 0.000 1.042 117 V HN 0.792 nan 8.190 nan 0.000 0.433 118 S N 2.325 118.103 115.700 0.130 0.000 2.595 118 S HA 0.785 5.255 4.470 -0.000 0.000 0.281 118 S C -2.984 171.647 174.600 0.051 0.000 1.117 118 S CA -1.147 57.059 58.200 0.011 0.000 0.873 118 S CB 2.200 65.377 63.200 -0.039 0.000 1.108 118 S HN 0.828 nan 8.310 nan 0.000 0.477 119 P HA 0.177 nan 4.420 nan 0.000 0.270 119 P C 0.516 177.791 177.300 -0.041 0.000 1.223 119 P CA -0.005 63.103 63.100 0.014 0.000 0.785 119 P CB 0.317 31.926 31.700 -0.152 0.000 0.923 120 T N -3.452 111.089 114.554 -0.022 0.000 2.986 120 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 120 T C 1.212 175.880 174.700 -0.054 0.000 0.964 120 T CA 0.504 62.582 62.100 -0.038 0.000 0.895 120 T CB -0.297 68.565 68.868 -0.010 0.000 1.163 120 T HN 0.594 nan 8.240 nan 0.000 0.517 121 G N 1.092 109.850 108.800 -0.070 0.000 2.213 121 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 121 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 121 G C 0.173 175.071 174.900 -0.004 0.000 0.991 121 G CA 0.141 45.211 45.100 -0.051 0.000 0.629 121 G HN 0.784 nan 8.290 nan 0.000 0.517 122 T N 3.099 117.657 114.554 0.006 0.000 2.934 122 T HA 0.553 4.903 4.350 -0.000 0.000 0.328 122 T C -2.585 172.130 174.700 0.026 0.000 1.068 122 T CA -0.836 61.273 62.100 0.015 0.000 1.018 122 T CB 2.473 71.345 68.868 0.006 0.000 1.009 122 T HN 0.092 nan 8.240 nan 0.000 0.471 123 P HA 0.376 nan 4.420 nan 0.000 0.264 123 P C 0.695 178.005 177.300 0.016 0.000 1.183 123 P CA 1.060 64.179 63.100 0.032 0.000 0.763 123 P CB 0.276 31.994 31.700 0.031 0.000 0.807 127 K N 2.435 122.836 120.400 0.003 0.000 2.276 127 K HA 0.607 4.927 4.320 -0.000 0.000 0.285 127 K C 0.358 176.900 176.600 -0.097 0.000 1.062 127 K CA -0.212 56.044 56.287 -0.052 0.000 0.918 127 K CB 1.240 33.717 32.500 -0.037 0.000 1.055 127 K HN 0.945 nan 8.250 nan 0.000 0.477 128 I N 0.794 121.221 120.570 -0.238 0.000 4.082 128 I HA 0.110 4.280 4.170 -0.000 0.000 0.337 128 I C 0.238 176.084 176.117 -0.453 0.000 1.352 128 I CA -0.295 60.701 61.300 -0.508 0.000 1.097 128 I CB 0.469 37.840 38.000 -1.048 0.000 1.048 128 I HN 0.363 nan 8.210 nan 0.000 0.393 129 S N 0.760 116.329 115.700 -0.217 0.000 4.120 129 S HA 0.259 4.729 4.470 -0.000 0.000 0.196 129 S C 0.966 175.556 174.600 -0.016 0.000 1.447 129 S CA 0.109 58.248 58.200 -0.101 0.000 0.939 129 S CB -1.448 61.707 63.200 -0.075 0.000 1.496 129 S HN 0.565 nan 8.310 nan 0.000 0.460 130 T N -2.091 112.484 114.554 0.036 0.000 3.129 130 T HA 0.432 4.781 4.350 -0.000 0.000 0.267 130 T C 0.881 175.644 174.700 0.104 0.000 1.018 130 T CA -0.047 62.102 62.100 0.083 0.000 0.903 130 T CB 0.172 69.110 68.868 0.117 0.000 1.067 130 T HN 0.532 nan 8.240 nan 0.000 0.549 131 G N 1.896 110.760 108.800 0.107 0.000 2.543 131 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 131 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 131 G C -1.755 173.184 174.900 0.065 0.000 1.310 131 G CA -1.660 43.498 45.100 0.096 0.000 1.025 131 G HN -0.052 nan 8.290 nan 0.000 0.502 132 P HA -0.077 nan 4.420 nan 0.000 0.213 132 P C 1.958 179.279 177.300 0.036 0.000 1.170 132 P CA 1.208 64.333 63.100 0.042 0.000 0.902 132 P CB 0.111 31.833 31.700 0.036 0.000 0.789 133 L N -1.163 120.081 121.223 0.035 0.000 2.249 133 L HA -0.034 4.305 4.340 -0.000 0.000 0.207 133 L C 2.497 179.384 176.870 0.027 0.000 1.090 133 L CA 1.365 56.222 54.840 0.028 0.000 0.802 133 L CB -0.972 41.102 42.059 0.026 0.000 0.947 133 L HN 0.053 nan 8.230 nan 0.000 0.453 134 S N -0.457 115.264 115.700 0.035 0.000 2.402 134 S HA -0.165 4.304 4.470 -0.000 0.000 0.229 134 S C 2.113 176.724 174.600 0.017 0.000 1.021 134 S CA 1.092 59.308 58.200 0.026 0.000 0.974 134 S CB -0.613 62.609 63.200 0.036 0.000 0.800 134 S HN 0.513 nan 8.310 nan 0.000 0.484 135 S N 1.426 117.142 115.700 0.027 0.000 2.442 135 S HA 0.097 4.567 4.470 -0.000 0.000 0.236 135 S C 1.771 176.380 174.600 0.015 0.000 1.007 135 S CA 0.743 58.956 58.200 0.023 0.000 0.965 135 S CB -0.934 62.288 63.200 0.037 0.000 0.773 135 S HN 0.666 nan 8.310 nan 0.000 0.504 136 G N 0.352 109.161 108.800 0.014 0.000 2.986 136 G HA2 0.578 4.538 3.960 -0.000 0.000 0.213 136 G HA3 0.578 4.538 3.960 -0.000 0.000 0.213 136 G C 0.378 175.281 174.900 0.005 0.000 1.156 136 G CA 0.177 45.283 45.100 0.010 0.000 0.763 136 G HN 0.773 nan 8.290 nan 0.000 0.547 137 A N 0.270 123.092 122.820 0.003 0.000 2.257 137 A HA 0.802 5.122 4.320 -0.000 0.000 0.289 137 A C 0.896 178.475 177.584 -0.008 0.000 1.095 137 A CA 0.130 52.166 52.037 -0.001 0.000 0.836 137 A CB 0.275 19.274 19.000 -0.001 0.000 1.111 137 A HN 1.006 nan 8.150 nan 0.000 0.497 138 A N 0.612 123.427 122.820 -0.010 0.000 2.586 138 A HA 0.312 4.632 4.320 -0.000 0.000 0.231 138 A C -0.135 177.435 177.584 -0.022 0.000 1.055 138 A CA 0.040 52.068 52.037 -0.015 0.000 0.756 138 A CB -0.323 18.668 19.000 -0.014 0.000 0.988 138 A HN 0.751 nan 8.150 nan 0.000 0.509 139 D N 0.837 121.221 120.400 -0.026 0.000 2.424 139 D HA 0.384 5.024 4.640 -0.000 0.000 0.244 139 D C 0.520 176.791 176.300 -0.047 0.000 1.134 139 D CA 1.134 55.111 54.000 -0.037 0.000 0.881 139 D CB 0.967 41.745 40.800 -0.037 0.000 1.191 139 D HN 0.667 nan 8.370 nan 0.000 0.445 140 G N 1.690 110.448 108.800 -0.069 0.000 2.347 140 G HA2 0.552 4.512 3.960 -0.000 0.000 0.314 140 G HA3 0.552 4.512 3.960 -0.000 0.000 0.314 140 G C -0.253 174.582 174.900 -0.109 0.000 1.126 140 G CA -0.463 44.584 45.100 -0.089 0.000 0.929 140 G HN 0.410 nan 8.290 nan 0.000 0.441 141 I N 2.475 122.997 120.570 -0.081 0.000 2.465 141 I HA 0.522 4.691 4.170 -0.000 0.000 0.291 141 I C -0.087 175.992 176.117 -0.064 0.000 1.014 141 I CA -1.085 60.174 61.300 -0.069 0.000 1.093 141 I CB 2.293 40.266 38.000 -0.044 0.000 1.267 141 I HN 0.398 nan 8.210 nan 0.000 0.431 142 V N 3.517 123.393 119.914 -0.064 0.000 3.130 142 V HA 0.716 4.836 4.120 -0.000 0.000 0.310 142 V C -2.877 173.195 176.094 -0.037 0.000 1.158 142 V CA -2.542 59.726 62.300 -0.053 0.000 1.029 142 V CB 1.703 33.486 31.823 -0.067 0.000 1.057 142 V HN 0.417 nan 8.190 nan 0.000 0.436 143 P HA 0.328 nan 4.420 nan 0.000 0.269 143 P C 0.970 178.249 177.300 -0.035 0.000 1.215 143 P CA -0.108 62.974 63.100 -0.031 0.000 0.780 143 P CB 0.640 32.317 31.700 -0.039 0.000 0.898 144 L N 1.176 122.387 121.223 -0.020 0.000 2.043 144 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 144 L C 2.370 179.199 176.870 -0.067 0.000 1.075 144 L CA 1.759 56.593 54.840 -0.011 0.000 0.752 144 L CB -0.557 41.511 42.059 0.015 0.000 0.891 144 L HN 0.564 nan 8.230 nan 0.000 0.432 145 E N -0.498 119.617 120.200 -0.141 0.000 2.097 145 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 145 E C 1.878 178.303 176.600 -0.293 0.000 1.000 145 E CA 2.008 58.163 56.400 -0.407 0.000 0.804 145 E CB 0.055 29.450 29.700 -0.509 0.000 0.740 145 E HN 0.497 nan 8.360 nan 0.000 0.454 146 T N 0.511 114.964 114.554 -0.167 0.000 2.812 146 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 146 T C 1.937 176.595 174.700 -0.070 0.000 1.042 146 T CA 1.109 63.141 62.100 -0.113 0.000 1.140 146 T CB -0.267 68.559 68.868 -0.071 0.000 0.870 146 T HN 0.325 nan 8.240 nan 0.000 0.445 147 A N 1.393 124.190 122.820 -0.039 0.000 1.908 147 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 147 A C 2.296 179.866 177.584 -0.023 0.000 1.181 147 A CA 1.266 53.328 52.037 0.041 0.000 0.627 147 A CB -0.868 18.169 19.000 0.063 0.000 0.818 147 A HN 0.513 nan 8.150 nan 0.000 0.445 148 I N -0.373 120.104 120.570 -0.156 0.000 2.179 148 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 148 I C 2.979 178.794 176.117 -0.503 0.000 1.088 148 I CA 1.135 62.171 61.300 -0.440 0.000 1.357 148 I CB -0.344 37.435 38.000 -0.369 0.000 1.051 148 I HN 0.364 nan 8.210 nan 0.000 0.409 149 A N 0.789 123.424 122.820 -0.309 0.000 1.898 149 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 149 A C 2.293 179.773 177.584 -0.174 0.000 1.181 149 A CA 1.296 53.188 52.037 -0.242 0.000 0.620 149 A CB -0.811 18.082 19.000 -0.178 0.000 0.819 149 A HN 0.359 nan 8.150 nan 0.000 0.442 150 L N -0.696 120.470 121.223 -0.094 0.000 2.012 150 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 150 L C 2.597 179.405 176.870 -0.103 0.000 1.073 150 L CA 1.303 56.131 54.840 -0.020 0.000 0.748 150 L CB -0.541 41.628 42.059 0.184 0.000 0.891 150 L HN 0.377 nan 8.230 nan 0.000 0.431 151 L N -0.603 120.549 121.223 -0.119 0.000 2.046 151 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 151 L C 2.661 179.462 176.870 -0.116 0.000 1.077 151 L CA 1.375 56.145 54.840 -0.117 0.000 0.747 151 L CB -0.449 41.632 42.059 0.037 0.000 0.896 151 L HN 0.202 nan 8.230 nan 0.000 0.432 152 K N -0.305 119.941 120.400 -0.256 0.000 2.057 152 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 152 K C 0.615 177.158 176.600 -0.096 0.000 1.049 152 K CA 0.711 56.904 56.287 -0.156 0.000 0.931 152 K CB -0.206 32.153 32.500 -0.235 0.000 0.714 152 K HN 0.267 nan 8.250 nan 0.000 0.440 156 G N 0.256 109.081 108.800 0.041 0.000 2.507 156 G HA2 0.456 4.415 3.960 -0.000 0.000 0.271 156 G HA3 0.456 4.415 3.960 -0.000 0.000 0.271 156 G C 0.707 175.699 174.900 0.153 0.000 1.189 156 G CA 0.584 45.752 45.100 0.113 0.000 0.859 156 G HN 0.211 nan 8.290 nan 0.000 0.542 157 S N -0.822 114.869 115.700 -0.016 0.000 2.514 157 S HA 0.253 4.723 4.470 -0.000 0.000 0.223 157 S C 0.908 174.954 174.600 -0.923 0.000 1.046 157 S CA 0.472 58.470 58.200 -0.337 0.000 0.914 157 S CB 0.232 63.363 63.200 -0.115 0.000 0.807 157 S HN 1.101 nan 8.310 nan 0.000 0.497 158 S N 0.131 115.439 115.700 -0.654 0.000 2.565 158 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 158 S C -1.192 173.385 174.600 -0.037 0.000 1.153 158 S CA -0.938 56.879 58.200 -0.639 0.000 0.835 158 S CB 0.728 63.945 63.200 0.027 0.000 1.122 158 S HN 0.163 nan 8.310 nan 0.000 0.462 159 I N 1.569 122.241 120.570 0.170 0.000 2.395 159 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 159 I C 0.273 176.559 176.117 0.282 0.000 1.023 159 I CA -0.355 61.146 61.300 0.335 0.000 1.350 159 I CB 1.225 39.454 38.000 0.382 0.000 1.409 159 I HN 0.649 nan 8.210 nan 0.000 0.507 160 K N 6.980 127.536 120.400 0.261 0.000 2.264 160 K HA 0.178 4.498 4.320 -0.000 0.000 0.277 160 K C -1.240 175.534 176.600 0.290 0.000 1.067 160 K CA -0.514 55.898 56.287 0.209 0.000 0.900 160 K CB 0.572 33.127 32.500 0.092 0.000 1.124 160 K HN 0.422 nan 8.250 nan 0.000 0.469 161 Y N 6.321 126.725 120.300 0.174 0.000 2.454 161 Y HA 0.367 4.916 4.550 -0.001 0.000 0.345 161 Y C -1.765 174.254 175.900 0.200 0.000 0.970 161 Y CA -0.993 57.224 58.100 0.196 0.000 1.204 161 Y CB 0.296 38.901 38.460 0.242 0.000 1.122 161 Y HN 0.561 nan 8.280 nan 0.000 0.514 162 F N 9.298 129.058 119.950 -0.318 0.000 2.628 162 F HA 0.667 5.195 4.527 0.001 0.000 0.309 162 F C -2.878 172.757 175.800 -0.274 0.000 1.108 162 F CA -2.285 55.544 58.000 -0.285 0.000 0.971 162 F CB 1.966 40.882 39.000 -0.142 0.000 1.279 162 F HN 0.294 nan 8.300 nan 0.000 0.441 166 G N 0.642 109.386 108.800 -0.094 0.000 2.620 166 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.315 166 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.315 166 G C 0.866 175.710 174.900 -0.094 0.000 1.179 166 G CA 0.790 45.837 45.100 -0.088 0.000 0.971 166 G HN 0.991 nan 8.290 nan 0.000 0.544 167 L N 1.102 122.282 121.223 -0.072 0.000 2.959 167 L HA 0.312 4.652 4.340 -0.000 0.000 0.259 167 L C 2.227 179.047 176.870 -0.082 0.000 1.185 167 L CA -0.014 54.799 54.840 -0.045 0.000 0.998 167 L CB 0.380 42.426 42.059 -0.021 0.000 1.337 167 L HN 0.381 nan 8.230 nan 0.000 0.555 168 K N -0.175 120.115 120.400 -0.184 0.000 2.211 168 K HA -0.058 4.261 4.320 -0.000 0.000 0.203 168 K C 0.090 176.375 176.600 -0.525 0.000 1.050 168 K CA 1.104 57.153 56.287 -0.396 0.000 0.945 168 K CB 0.017 32.170 32.500 -0.578 0.000 0.732 168 K HN 0.467 nan 8.250 nan 0.000 0.451 169 H N -0.194 118.898 119.070 0.038 0.000 2.471 169 H HA 0.144 4.699 4.556 -0.001 0.000 0.234 169 H C 0.808 176.220 175.328 0.139 0.000 1.388 169 H CA -0.459 55.635 56.048 0.077 0.000 1.198 169 H CB 0.590 30.396 29.762 0.074 0.000 1.714 169 H HN 0.127 nan 8.280 nan 0.000 0.536 170 R N 0.156 120.762 120.500 0.176 0.000 2.092 170 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 170 R C 1.949 178.369 176.300 0.199 0.000 1.119 170 R CA 1.421 57.643 56.100 0.203 0.000 0.970 170 R CB -0.220 30.156 30.300 0.126 0.000 0.864 170 R HN 0.291 nan 8.270 nan 0.000 0.440 171 A N 1.430 124.336 122.820 0.145 0.000 1.933 171 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 171 A C 2.009 179.655 177.584 0.104 0.000 1.175 171 A CA 1.599 53.695 52.037 0.099 0.000 0.628 171 A CB -0.423 18.623 19.000 0.077 0.000 0.814 171 A HN 0.544 nan 8.150 nan 0.000 0.444 172 E N -1.437 118.861 120.200 0.165 0.000 2.077 172 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 172 E C 1.784 178.462 176.600 0.130 0.000 0.989 172 E CA 1.277 57.772 56.400 0.159 0.000 0.800 172 E CB -0.273 29.570 29.700 0.238 0.000 0.746 172 E HN 0.674 nan 8.360 nan 0.000 0.452 173 F N 2.493 122.485 119.950 0.070 0.000 2.134 173 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 173 F C 2.057 177.811 175.800 -0.076 0.000 1.097 173 F CA 1.345 59.325 58.000 -0.033 0.000 1.264 173 F CB -0.079 39.003 39.000 0.136 0.000 1.001 173 F HN -0.093 nan 8.300 nan 0.000 0.479 174 E N 0.472 120.587 120.200 -0.142 0.000 2.070 174 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 174 E C 2.402 178.867 176.600 -0.225 0.000 1.004 174 E CA 1.402 57.661 56.400 -0.234 0.000 0.805 174 E CB -0.743 28.912 29.700 -0.075 0.000 0.744 174 E HN 0.491 nan 8.360 nan 0.000 0.451 175 A N 1.117 123.855 122.820 -0.137 0.000 1.902 175 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 175 A C 2.616 180.108 177.584 -0.153 0.000 1.181 175 A CA 1.321 53.293 52.037 -0.107 0.000 0.623 175 A CB -0.656 18.313 19.000 -0.051 0.000 0.818 175 A HN 0.119 nan 8.150 nan 0.000 0.443 176 V N -0.079 119.685 119.914 -0.250 0.000 2.287 176 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 176 V C 3.064 179.016 176.094 -0.236 0.000 1.053 176 V CA 2.075 64.207 62.300 -0.280 0.000 1.027 176 V CB -1.311 30.190 31.823 -0.538 0.000 0.646 176 V HN 0.618 nan 8.190 nan 0.000 0.447 177 A N -0.280 122.302 122.820 -0.397 0.000 1.902 177 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 177 A C 2.284 179.768 177.584 -0.166 0.000 1.181 177 A CA 1.990 53.834 52.037 -0.321 0.000 0.623 177 A CB -0.446 18.245 19.000 -0.515 0.000 0.818 177 A HN 0.561 nan 8.150 nan 0.000 0.443 178 K N -0.284 120.020 120.400 -0.160 0.000 2.097 178 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 178 K C 2.246 178.808 176.600 -0.063 0.000 1.049 178 K CA 1.081 57.307 56.287 -0.101 0.000 0.933 178 K CB -0.290 32.155 32.500 -0.092 0.000 0.717 178 K HN 0.447 nan 8.250 nan 0.000 0.442 179 A N 0.856 123.662 122.820 -0.023 0.000 1.930 179 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 179 A C 2.342 180.000 177.584 0.123 0.000 1.175 179 A CA 1.209 53.296 52.037 0.084 0.000 0.627 179 A CB -0.855 18.218 19.000 0.121 0.000 0.815 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 C N -0.969 118.389 119.300 0.098 0.000 2.425 180 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 180 C C 3.296 178.359 174.990 0.122 0.000 1.280 180 C CA 0.759 59.881 59.018 0.174 0.000 1.744 180 C CB -1.273 26.570 27.740 0.171 0.000 1.989 180 C HN 0.696 nan 8.230 nan 0.000 0.491 181 A N 0.495 123.335 122.820 0.033 0.000 1.873 181 A HA 0.082 4.401 4.320 -0.000 0.000 0.215 181 A C 2.366 179.920 177.584 -0.050 0.000 1.186 181 A CA 2.013 54.050 52.037 0.001 0.000 0.616 181 A CB -0.925 18.054 19.000 -0.035 0.000 0.823 181 A HN 0.557 nan 8.150 nan 0.000 0.442 182 A N -1.517 121.214 122.820 -0.148 0.000 1.930 182 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 182 A C 1.699 179.027 177.584 -0.427 0.000 1.175 182 A CA 1.399 53.232 52.037 -0.341 0.000 0.627 182 A CB -0.594 18.087 19.000 -0.531 0.000 0.815 182 A HN 0.642 nan 8.150 nan 0.000 0.443 183 H N -1.401 117.683 119.070 0.023 0.000 2.487 183 H HA 0.178 4.734 4.556 -0.001 0.000 0.290 183 H C -0.438 174.917 175.328 0.045 0.000 1.081 183 H CA 0.238 56.292 56.048 0.011 0.000 1.116 183 H CB 0.079 29.826 29.762 -0.024 0.000 1.560 183 H HN 0.511 nan 8.280 nan 0.000 0.548 184 D N 0.341 120.822 120.400 0.135 0.000 2.746 184 D HA -0.232 4.407 4.640 -0.000 0.000 0.241 184 D C -1.130 175.318 176.300 0.247 0.000 1.140 184 D CA 0.457 54.547 54.000 0.151 0.000 0.707 184 D CB -1.488 39.369 40.800 0.095 0.000 1.034 184 D HN 0.187 nan 8.370 nan 0.000 0.423 185 F N 0.300 120.284 119.950 0.058 0.000 2.613 185 F HA 0.671 5.198 4.527 -0.000 0.000 0.314 185 F C -0.721 175.215 175.800 0.227 0.000 1.075 185 F CA -1.004 57.000 58.000 0.006 0.000 0.945 185 F CB 0.962 39.977 39.000 0.024 0.000 1.310 185 F HN -0.102 nan 8.300 nan 0.000 0.467 186 W N 3.651 124.746 121.300 -0.342 0.000 2.332 186 W HA 0.640 5.300 4.660 -0.001 0.000 0.351 186 W C -1.008 175.434 176.519 -0.129 0.000 1.195 186 W CA -1.000 56.219 57.345 -0.211 0.000 1.334 186 W CB 0.815 30.140 29.460 -0.226 0.000 1.206 186 W HN 0.289 nan 8.180 nan 0.000 0.637 187 L N 1.340 122.715 121.223 0.254 0.000 2.431 187 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 187 L C -0.669 176.367 176.870 0.277 0.000 0.978 187 L CA -0.638 54.347 54.840 0.242 0.000 0.822 187 L CB 1.811 43.995 42.059 0.208 0.000 1.310 187 L HN 0.449 nan 8.230 nan 0.000 0.409 188 E N 5.657 126.041 120.200 0.306 0.000 2.593 188 E HA 0.327 4.677 4.350 -0.000 0.000 0.232 188 E C -2.510 174.262 176.600 0.286 0.000 1.026 188 E CA -1.804 54.793 56.400 0.328 0.000 0.772 188 E CB 0.949 30.871 29.700 0.372 0.000 1.310 188 E HN 0.399 nan 8.360 nan 0.000 0.413 189 P HA 0.031 nan 4.420 nan 0.000 0.267 189 P C -0.782 176.570 177.300 0.087 0.000 1.209 189 P CA 0.181 63.410 63.100 0.214 0.000 0.763 189 P CB 0.802 32.574 31.700 0.120 0.000 0.816 190 T N 1.782 116.353 114.554 0.028 0.000 2.971 190 T HA 0.699 5.049 4.350 -0.000 0.000 0.304 190 T C -0.442 174.294 174.700 0.060 0.000 1.038 190 T CA -0.510 61.574 62.100 -0.027 0.000 1.007 190 T CB 1.751 70.531 68.868 -0.147 0.000 1.055 190 T HN 0.624 nan 8.240 nan 0.000 0.451 191 G N 0.593 109.395 108.800 0.004 0.000 3.305 191 G HA2 0.439 4.399 3.960 -0.000 0.000 0.649 191 G HA3 0.439 4.399 3.960 -0.000 0.000 0.649 191 G C 0.615 175.484 174.900 -0.051 0.000 1.255 191 G CA 0.080 45.189 45.100 0.015 0.000 1.137 191 G HN 1.727 nan 8.290 nan 0.000 0.535 192 G N 0.384 109.173 108.800 -0.019 0.000 2.143 192 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 192 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 192 G C 0.632 175.523 174.900 -0.016 0.000 0.981 192 G CA 0.484 45.571 45.100 -0.023 0.000 0.665 192 G HN 1.538 nan 8.290 nan 0.000 0.528 193 I N 1.873 122.439 120.570 -0.007 0.000 2.529 193 I HA 0.445 4.615 4.170 -0.000 0.000 0.284 193 I C 0.476 176.623 176.117 0.049 0.000 1.082 193 I CA 0.061 61.380 61.300 0.032 0.000 1.406 193 I CB 0.767 38.811 38.000 0.073 0.000 1.405 193 I HN 0.406 nan 8.210 nan 0.000 0.548 194 D N 4.778 125.217 120.400 0.065 0.000 2.732 194 D HA 0.285 4.924 4.640 -0.000 0.000 0.292 194 D C 0.454 176.795 176.300 0.069 0.000 1.135 194 D CA -0.765 53.265 54.000 0.050 0.000 1.071 194 D CB 0.776 41.595 40.800 0.031 0.000 1.457 194 D HN 0.279 nan 8.370 nan 0.000 0.547 195 L N -0.658 120.586 121.223 0.035 0.000 2.191 195 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 195 L C 1.631 178.542 176.870 0.068 0.000 1.103 195 L CA 1.356 56.216 54.840 0.034 0.000 0.769 195 L CB -0.408 41.651 42.059 0.001 0.000 0.908 195 L HN 0.423 nan 8.230 nan 0.000 0.438 196 E N 0.250 120.482 120.200 0.053 0.000 2.230 196 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 196 E C 1.412 178.046 176.600 0.056 0.000 0.987 196 E CA 0.845 57.274 56.400 0.047 0.000 0.841 196 E CB -0.042 29.675 29.700 0.028 0.000 0.783 196 E HN 0.578 nan 8.360 nan 0.000 0.481 197 N N -1.051 117.690 118.700 0.067 0.000 2.205 197 N HA -0.077 4.663 4.740 -0.000 0.000 0.201 197 N C 1.144 176.697 175.510 0.072 0.000 1.128 197 N CA -0.101 52.980 53.050 0.051 0.000 0.867 197 N CB -0.445 38.054 38.487 0.021 0.000 0.996 197 N HN 0.111 nan 8.380 nan 0.000 0.503 198 Y N 1.526 121.827 120.300 0.001 0.000 2.128 198 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 198 Y C 2.088 178.001 175.900 0.022 0.000 1.154 198 Y CA 1.881 59.985 58.100 0.007 0.000 1.149 198 Y CB -0.397 38.064 38.460 0.002 0.000 0.976 198 Y HN 0.095 nan 8.280 nan 0.000 0.505 199 S N -0.095 115.610 115.700 0.009 0.000 2.368 199 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 199 S C 1.942 176.481 174.600 -0.103 0.000 1.030 199 S CA 1.404 59.555 58.200 -0.081 0.000 0.999 199 S CB -0.405 62.818 63.200 0.039 0.000 0.844 199 S HN 0.638 nan 8.310 nan 0.000 0.459 200 E N 0.829 121.004 120.200 -0.041 0.000 2.051 200 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 200 E C 1.935 178.533 176.600 -0.003 0.000 0.991 200 E CA 1.104 57.496 56.400 -0.013 0.000 0.799 200 E CB -0.169 29.538 29.700 0.011 0.000 0.748 200 E HN 0.479 nan 8.360 nan 0.000 0.449 201 I N 0.526 121.075 120.570 -0.035 0.000 2.202 201 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 201 I C 2.510 178.655 176.117 0.047 0.000 1.091 201 I CA 0.499 61.816 61.300 0.028 0.000 1.368 201 I CB -0.198 37.747 38.000 -0.092 0.000 1.058 201 I HN 0.242 nan 8.210 nan 0.000 0.410 202 L N 1.182 122.278 121.223 -0.211 0.000 2.042 202 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 202 L C 2.452 179.282 176.870 -0.067 0.000 1.076 202 L CA 1.926 56.640 54.840 -0.210 0.000 0.749 202 L CB -0.637 41.105 42.059 -0.529 0.000 0.893 202 L HN 0.091 nan 8.230 nan 0.000 0.432 203 K N -0.489 119.872 120.400 -0.066 0.000 2.147 203 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 203 K C 2.087 178.683 176.600 -0.006 0.000 1.049 203 K CA 1.663 57.934 56.287 -0.027 0.000 0.936 203 K CB -0.215 32.272 32.500 -0.022 0.000 0.722 203 K HN 0.418 nan 8.250 nan 0.000 0.446 204 I N 0.776 121.365 120.570 0.032 0.000 2.163 204 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 204 I C 2.412 178.476 176.117 -0.088 0.000 1.085 204 I CA 1.416 62.714 61.300 -0.005 0.000 1.347 204 I CB -0.323 37.722 38.000 0.075 0.000 1.044 204 I HN 0.254 nan 8.210 nan 0.000 0.408 205 A N 0.582 123.375 122.820 -0.046 0.000 1.929 205 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 205 A C 2.272 179.829 177.584 -0.046 0.000 1.176 205 A CA 1.077 53.069 52.037 -0.076 0.000 0.628 205 A CB -0.679 18.342 19.000 0.035 0.000 0.816 205 A HN 0.350 nan 8.150 nan 0.000 0.444 206 L N -0.465 120.743 121.223 -0.025 0.000 2.017 206 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 206 L C 2.065 178.916 176.870 -0.031 0.000 1.073 206 L CA 1.472 56.298 54.840 -0.023 0.000 0.745 206 L CB -0.654 41.397 42.059 -0.015 0.000 0.894 206 L HN 0.258 nan 8.230 nan 0.000 0.432 207 D N 0.174 120.554 120.400 -0.034 0.000 2.144 207 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 207 D C 2.206 178.478 176.300 -0.046 0.000 0.984 207 D CA 1.428 55.407 54.000 -0.035 0.000 0.834 207 D CB -0.017 40.763 40.800 -0.032 0.000 0.955 207 D HN 0.311 nan 8.370 nan 0.000 0.465 208 A N -0.256 122.524 122.820 -0.066 0.000 1.969 208 A HA 0.230 4.549 4.320 -0.000 0.000 0.218 208 A C 1.831 179.381 177.584 -0.056 0.000 1.169 208 A CA 1.794 53.785 52.037 -0.076 0.000 0.635 208 A CB -0.268 18.661 19.000 -0.118 0.000 0.810 208 A HN 0.330 nan 8.150 nan 0.000 0.445 209 G N -1.994 106.780 108.800 -0.044 0.000 2.135 209 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.183 209 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.183 209 G C -0.003 174.887 174.900 -0.016 0.000 1.004 209 G CA -0.126 44.955 45.100 -0.030 0.000 0.677 209 G HN 0.796 nan 8.290 nan 0.000 0.512 210 V N 1.889 121.795 119.914 -0.014 0.000 2.529 210 V HA 0.340 4.459 4.120 -0.000 0.000 0.292 210 V C 1.980 178.074 176.094 -0.001 0.000 1.028 210 V CA 0.976 63.288 62.300 0.020 0.000 1.074 210 V CB 1.260 33.098 31.823 0.025 0.000 0.958 210 V HN 0.902 nan 8.190 nan 0.000 0.481 211 S N 3.740 119.459 115.700 0.031 0.000 2.406 211 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 211 S C 0.605 175.032 174.600 -0.288 0.000 1.020 211 S CA 0.493 58.661 58.200 -0.053 0.000 0.965 211 S CB 0.033 63.274 63.200 0.068 0.000 0.798 211 S HN 0.720 nan 8.310 nan 0.000 0.488 212 K N 0.172 120.307 120.400 -0.441 0.000 2.513 212 K HA 0.638 4.957 4.320 -0.000 0.000 0.251 212 K C -1.786 174.630 176.600 -0.307 0.000 0.939 212 K CA -0.341 55.486 56.287 -0.768 0.000 0.793 212 K CB 2.225 33.558 32.500 -1.945 0.000 1.241 212 K HN 0.173 nan 8.250 nan 0.000 0.431 213 I N 3.810 124.348 120.570 -0.054 0.000 2.498 213 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 213 I C -0.664 175.581 176.117 0.213 0.000 1.032 213 I CA -0.673 60.695 61.300 0.114 0.000 1.073 213 I CB 1.869 39.928 38.000 0.099 0.000 1.251 213 I HN 0.438 nan 8.210 nan 0.000 0.426 214 I N 7.656 128.361 120.570 0.225 0.000 2.595 214 I HA 0.288 4.458 4.170 -0.000 0.000 0.275 214 I C -2.409 173.841 176.117 0.222 0.000 1.092 214 I CA -1.778 59.621 61.300 0.166 0.000 1.145 214 I CB 1.223 39.292 38.000 0.116 0.000 1.276 214 I HN 0.210 nan 8.210 nan 0.000 0.497 215 P HA 0.140 nan 4.420 nan 0.000 0.276 215 P C -0.961 176.442 177.300 0.172 0.000 1.230 215 P CA 0.049 63.292 63.100 0.239 0.000 0.776 215 P CB 0.562 32.445 31.700 0.303 0.000 0.888 216 H N 2.248 121.306 119.070 -0.020 0.000 2.476 216 H HA 0.513 5.069 4.556 0.000 0.000 0.328 216 H C -0.209 174.969 175.328 -0.249 0.000 1.073 216 H CA -0.228 55.723 56.048 -0.162 0.000 1.229 216 H CB 0.429 29.963 29.762 -0.380 0.000 1.432 216 H HN 0.225 nan 8.280 nan 0.000 0.477 217 I N 4.489 125.039 120.570 -0.033 0.000 2.448 217 I HA 0.157 4.327 4.170 -0.000 0.000 0.281 217 I C -0.663 175.580 176.117 0.209 0.000 1.027 217 I CA -0.410 60.898 61.300 0.014 0.000 1.111 217 I CB 0.438 38.451 38.000 0.022 0.000 1.236 217 I HN 0.523 nan 8.210 nan 0.000 0.452 218 Y N 2.657 122.995 120.300 0.063 0.000 2.781 218 Y HA 0.078 4.628 4.550 -0.000 0.000 0.182 218 Y C 2.439 178.358 175.900 0.032 0.000 0.949 218 Y CA 0.286 58.413 58.100 0.045 0.000 1.525 218 Y CB -1.230 37.264 38.460 0.057 0.000 1.138 218 Y HN 0.519 nan 8.280 nan 0.000 0.454 219 S N 0.427 116.267 115.700 0.234 0.000 2.400 219 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 219 S C 1.967 176.617 174.600 0.082 0.000 1.025 219 S CA 1.591 59.868 58.200 0.128 0.000 0.993 219 S CB -1.137 62.129 63.200 0.111 0.000 0.808 219 S HN 0.482 nan 8.310 nan 0.000 0.478 220 S N 2.522 118.266 115.700 0.074 0.000 2.474 220 S HA 0.025 4.494 4.470 -0.000 0.000 0.235 220 S C 1.633 176.253 174.600 0.034 0.000 0.997 220 S CA 0.766 58.993 58.200 0.045 0.000 0.949 220 S CB -1.001 62.221 63.200 0.036 0.000 0.766 220 S HN 0.923 nan 8.310 nan 0.000 0.517 221 I N -2.300 118.296 120.570 0.043 0.000 3.974 221 I HA 0.542 4.711 4.170 -0.000 0.000 0.334 221 I C -0.381 175.751 176.117 0.025 0.000 1.437 221 I CA -0.634 60.680 61.300 0.024 0.000 1.113 221 I CB 0.095 38.101 38.000 0.009 0.000 1.063 221 I HN 0.057 nan 8.210 nan 0.000 0.400 222 I N 2.332 122.922 120.570 0.034 0.000 2.336 222 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 222 I C -0.321 175.806 176.117 0.017 0.000 0.991 222 I CA -0.444 60.871 61.300 0.024 0.000 1.227 222 I CB 1.266 39.283 38.000 0.029 0.000 1.366 222 I HN 0.058 nan 8.210 nan 0.000 0.466 223 D N 6.558 126.964 120.400 0.010 0.000 2.358 223 D HA 0.045 4.685 4.640 -0.000 0.000 0.258 223 D C 0.861 177.165 176.300 0.006 0.000 1.223 223 D CA 0.217 54.221 54.000 0.007 0.000 0.886 223 D CB 1.062 41.864 40.800 0.004 0.000 1.120 223 D HN 0.433 nan 8.370 nan 0.000 0.482 224 K N 2.667 123.071 120.400 0.007 0.000 2.211 224 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 224 K C 1.762 178.363 176.600 0.002 0.000 1.050 224 K CA 0.961 57.251 56.287 0.005 0.000 0.945 224 K CB 0.129 32.633 32.500 0.007 0.000 0.732 224 K HN 0.437 nan 8.250 nan 0.000 0.451 225 A N 1.418 124.239 122.820 0.001 0.000 1.898 225 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 225 A C 2.177 179.760 177.584 -0.001 0.000 1.181 225 A CA 2.107 54.144 52.037 -0.000 0.000 0.620 225 A CB -0.373 18.627 19.000 0.000 0.000 0.819 225 A HN 0.371 nan 8.150 nan 0.000 0.442 226 S N -2.905 112.795 115.700 -0.001 0.000 2.492 226 S HA 0.393 4.863 4.470 -0.000 0.000 0.218 226 S C 1.544 176.144 174.600 -0.001 0.000 1.016 226 S CA 1.163 59.363 58.200 -0.001 0.000 0.916 226 S CB -0.012 63.189 63.200 0.001 0.000 0.791 226 S HN 1.904 nan 8.310 nan 0.000 0.513 227 G N 1.583 110.382 108.800 -0.002 0.000 2.184 227 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 227 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 227 G C -0.220 174.678 174.900 -0.003 0.000 0.975 227 G CA 0.144 45.240 45.100 -0.006 0.000 0.642 227 G HN 0.546 nan 8.290 nan 0.000 0.536 228 N N 0.750 119.452 118.700 0.003 0.000 2.498 228 N HA 0.491 5.231 4.740 -0.000 0.000 0.287 228 N C 0.267 175.781 175.510 0.007 0.000 1.097 228 N CA 0.058 53.113 53.050 0.008 0.000 0.973 228 N CB 0.996 39.490 38.487 0.012 0.000 1.153 228 N HN 0.106 nan 8.380 nan 0.000 0.472 229 T N 2.098 116.657 114.554 0.009 0.000 2.870 229 T HA 0.121 4.471 4.350 -0.000 0.000 0.300 229 T C 0.677 175.381 174.700 0.006 0.000 0.989 229 T CA -0.104 62.002 62.100 0.010 0.000 1.139 229 T CB 0.212 69.087 68.868 0.012 0.000 0.920 229 T HN 0.125 nan 8.240 nan 0.000 0.537 230 R N 4.666 125.168 120.500 0.002 0.000 2.370 230 R HA 0.108 4.447 4.340 -0.000 0.000 0.309 230 R C -1.642 174.652 176.300 -0.010 0.000 1.059 230 R CA -1.566 54.532 56.100 -0.004 0.000 0.981 230 R CB 0.380 30.676 30.300 -0.006 0.000 0.972 230 R HN 0.436 nan 8.270 nan 0.000 0.437 231 P HA -0.197 nan 4.420 nan 0.000 0.216 231 P C 0.893 178.177 177.300 -0.025 0.000 1.150 231 P CA 1.258 64.350 63.100 -0.014 0.000 0.837 231 P CB 0.244 31.939 31.700 -0.007 0.000 0.786 232 A N -0.330 122.477 122.820 -0.023 0.000 1.972 232 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 232 A C 1.916 179.476 177.584 -0.040 0.000 1.169 232 A CA 1.892 53.911 52.037 -0.029 0.000 0.635 232 A CB -1.250 17.736 19.000 -0.022 0.000 0.810 232 A HN 0.084 nan 8.150 nan 0.000 0.446 233 D N -0.370 120.006 120.400 -0.039 0.000 2.149 233 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 233 D C 2.047 178.296 176.300 -0.084 0.000 0.972 233 D CA 1.195 55.162 54.000 -0.055 0.000 0.835 233 D CB -0.287 40.488 40.800 -0.042 0.000 0.966 233 D HN 0.216 nan 8.370 nan 0.000 0.476 234 V N 1.184 121.056 119.914 -0.071 0.000 2.343 234 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 234 V C 2.446 178.481 176.094 -0.100 0.000 1.051 234 V CA 1.463 63.710 62.300 -0.088 0.000 1.036 234 V CB -0.357 31.432 31.823 -0.056 0.000 0.654 234 V HN 0.156 nan 8.190 nan 0.000 0.451 235 R N -0.274 120.180 120.500 -0.077 0.000 2.091 235 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 235 R C 2.422 178.668 176.300 -0.090 0.000 1.136 235 R CA 1.958 58.012 56.100 -0.076 0.000 0.959 235 R CB -0.390 29.877 30.300 -0.055 0.000 0.856 235 R HN 0.587 nan 8.270 nan 0.000 0.437 236 Q N 0.916 120.662 119.800 -0.090 0.000 2.079 236 Q HA -0.118 4.221 4.340 -0.000 0.000 0.200 236 Q C 2.193 178.105 176.000 -0.146 0.000 0.974 236 Q CA 1.097 56.845 55.803 -0.092 0.000 0.840 236 Q CB 0.018 28.713 28.738 -0.072 0.000 0.898 236 Q HN 0.323 nan 8.270 nan 0.000 0.430 237 L N 0.300 121.387 121.223 -0.227 0.000 2.042 237 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 237 L C 2.455 179.151 176.870 -0.289 0.000 1.076 237 L CA 0.747 55.333 54.840 -0.422 0.000 0.749 237 L CB -0.477 41.281 42.059 -0.502 0.000 0.893 237 L HN 0.328 nan 8.230 nan 0.000 0.432 238 L N 0.011 121.118 121.223 -0.193 0.000 2.017 238 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 238 L C 1.577 178.344 176.870 -0.172 0.000 1.073 238 L CA 1.399 56.136 54.840 -0.171 0.000 0.745 238 L CB -0.352 41.625 42.059 -0.137 0.000 0.894 238 L HN 0.171 nan 8.230 nan 0.000 0.432 242 K N 1.423 121.703 120.400 -0.199 0.000 2.097 242 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 242 K C 2.257 178.859 176.600 0.004 0.000 1.049 242 K CA 1.739 57.915 56.287 -0.186 0.000 0.933 242 K CB -0.086 32.265 32.500 -0.249 0.000 0.717 242 K HN 0.386 nan 8.250 nan 0.000 0.442 243 Q N 1.112 120.913 119.800 0.002 0.000 2.124 243 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 243 Q C 1.766 177.789 176.000 0.039 0.000 0.977 243 Q CA 1.285 57.102 55.803 0.025 0.000 0.850 243 Q CB 0.045 28.797 28.738 0.023 0.000 0.901 243 Q HN 0.286 nan 8.270 nan 0.000 0.429 244 L N -0.375 120.876 121.223 0.046 0.000 2.375 244 L HA 0.155 4.495 4.340 -0.000 0.000 0.215 244 L C -0.123 176.781 176.870 0.058 0.000 1.108 244 L CA -0.203 54.662 54.840 0.041 0.000 0.830 244 L CB 0.875 42.950 42.059 0.026 0.000 0.959 244 L HN -0.018 nan 8.230 nan 0.000 0.457 245 V N 2.160 122.136 119.914 0.104 0.000 2.313 245 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 245 V C -0.164 176.018 176.094 0.146 0.000 1.017 245 V CA -0.493 61.888 62.300 0.134 0.000 0.823 245 V CB 0.927 32.889 31.823 0.232 0.000 1.010 245 V HN 0.270 nan 8.190 nan 0.000 0.443 246 K N 0.000 120.437 120.400 0.061 0.000 2.780 246 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 246 K CA 0.000 56.307 56.287 0.033 0.000 0.838 246 K CB 0.000 32.531 32.500 0.052 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543