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 2iss_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMEIKKGTWI IKKGFAEMFK GGVIMDVTSA EQAKIAEEAG AVAVMALERV DATA SEQUENCE PADIRKEGGV ARMASIAKIR EIMEAVSIPV MAKVRIGHIA EAKILEELGV DATA SEQUENCE DFIDESEVLT PADDRFHINK HEFKVPFVCG ARDLGEALRR IAEGAAMIRT DATA SEQUENCE KGEAGTGNVV EAVKHMRRVM EQIKQVTKME DEELVAYGKE IGAPVELLRE DATA SEQUENCE VKRLGRLPVV NFAAGGVATP ADAALMMMLG ADGVFVGSGI FKSKDPRKMA DATA SEQUENCE KAMVLAVTYW DNPRILLKIS EDIGEPMRGL D 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 -0.001 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 1 M N 0.717 120.335 119.600 0.030 0.000 3.695 1 M HA 0.207 4.687 4.480 0.000 0.000 0.327 1 M C -0.761 175.505 176.300 -0.057 0.000 1.551 1 M CA -0.895 54.375 55.300 -0.050 0.000 0.814 1 M CB 2.478 35.078 32.600 -0.000 0.000 2.062 1 M HN 0.765 nan 8.290 nan 0.000 0.452 2 E N 2.498 122.671 120.200 -0.044 0.000 2.415 2 E HA 0.259 4.609 4.350 0.000 0.000 0.263 2 E C -1.318 175.272 176.600 -0.016 0.000 0.995 2 E CA -0.123 56.257 56.400 -0.034 0.000 0.915 2 E CB 0.436 30.121 29.700 -0.024 0.000 0.951 2 E HN 0.464 nan 8.360 nan 0.000 0.449 3 I N 0.863 121.424 120.570 -0.016 0.000 2.648 3 I HA 0.539 4.709 4.170 0.000 0.000 0.304 3 I C -0.899 175.216 176.117 -0.004 0.000 1.009 3 I CA -1.042 60.254 61.300 -0.007 0.000 1.114 3 I CB 1.779 39.775 38.000 -0.008 0.000 1.293 3 I HN 0.271 nan 8.210 nan 0.000 0.449 4 K N 4.167 124.568 120.400 0.001 0.000 2.378 4 K HA 0.603 4.923 4.320 0.000 0.000 0.252 4 K C -1.268 175.335 176.600 0.006 0.000 0.931 4 K CA -0.907 55.384 56.287 0.008 0.000 0.794 4 K CB 2.726 35.236 32.500 0.017 0.000 1.181 4 K HN 0.542 nan 8.250 nan 0.000 0.425 5 K N -0.104 120.301 120.400 0.008 0.000 2.350 5 K HA 0.441 4.761 4.320 0.000 0.000 0.241 5 K C 0.304 176.916 176.600 0.020 0.000 0.994 5 K CA -0.856 55.433 56.287 0.003 0.000 0.839 5 K CB 1.768 34.265 32.500 -0.005 0.000 1.244 5 K HN 0.755 nan 8.250 nan 0.000 0.443 6 G N 1.558 110.367 108.800 0.015 0.000 2.361 6 G HA2 -0.293 3.667 3.960 0.000 0.000 0.294 6 G HA3 -0.293 3.667 3.960 0.000 0.000 0.294 6 G C 0.212 175.164 174.900 0.086 0.000 1.004 6 G CA 1.102 46.228 45.100 0.044 0.000 0.870 6 G HN 0.677 nan 8.290 nan 0.000 0.510 7 T N -4.227 110.374 114.554 0.079 0.000 2.881 7 T HA 0.413 4.763 4.350 0.000 0.000 0.278 7 T C 1.188 175.994 174.700 0.176 0.000 0.982 7 T CA 0.053 62.234 62.100 0.134 0.000 0.989 7 T CB 1.548 70.480 68.868 0.107 0.000 1.058 7 T HN 0.482 nan 8.240 nan 0.000 0.529 8 W N 0.892 122.230 121.300 0.064 0.000 2.338 8 W HA -0.176 4.484 4.660 0.000 0.000 0.304 8 W C 1.668 178.227 176.519 0.067 0.000 1.212 8 W CA 0.865 58.254 57.345 0.074 0.000 1.264 8 W CB -0.217 29.290 29.460 0.078 0.000 1.142 8 W HN 0.682 nan 8.180 nan 0.000 0.512 9 I N 1.284 121.876 120.570 0.037 0.000 2.286 9 I HA -0.282 3.889 4.170 0.000 0.000 0.248 9 I C 2.201 178.245 176.117 -0.122 0.000 1.115 9 I CA 1.693 62.955 61.300 -0.064 0.000 1.392 9 I CB -0.693 37.331 38.000 0.041 0.000 1.065 9 I HN -0.067 nan 8.210 nan 0.000 0.418 10 I N -0.088 120.437 120.570 -0.074 0.000 2.353 10 I HA -0.238 3.932 4.170 0.000 0.000 0.248 10 I C 2.341 178.406 176.117 -0.086 0.000 1.119 10 I CA 1.048 62.307 61.300 -0.068 0.000 1.417 10 I CB -0.416 37.557 38.000 -0.044 0.000 1.078 10 I HN 0.146 nan 8.210 nan 0.000 0.421 11 K N 0.882 121.191 120.400 -0.151 0.000 1.991 11 K HA -0.167 4.153 4.320 0.000 0.000 0.207 11 K C 2.196 178.651 176.600 -0.242 0.000 1.045 11 K CA 1.078 57.264 56.287 -0.168 0.000 0.937 11 K CB -0.201 32.188 32.500 -0.185 0.000 0.720 11 K HN 0.113 nan 8.250 nan 0.000 0.438 12 K N 0.752 120.786 120.400 -0.611 0.000 2.063 12 K HA -0.151 4.169 4.320 0.000 0.000 0.208 12 K C 2.200 178.656 176.600 -0.241 0.000 1.048 12 K CA 1.645 57.579 56.287 -0.589 0.000 0.928 12 K CB -0.297 31.620 32.500 -0.972 0.000 0.713 12 K HN 0.275 nan 8.250 nan 0.000 0.442 13 G N 0.905 109.592 108.800 -0.189 0.000 2.421 13 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 13 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 13 G C 1.295 176.190 174.900 -0.009 0.000 1.171 13 G CA 0.597 45.650 45.100 -0.079 0.000 0.775 13 G HN 0.370 nan 8.290 nan 0.000 0.543 14 F N 2.852 122.708 119.950 -0.157 0.000 2.115 14 F HA -0.115 4.412 4.527 0.000 0.000 0.300 14 F C 2.674 178.279 175.800 -0.324 0.000 1.092 14 F CA 1.099 58.989 58.000 -0.183 0.000 1.245 14 F CB -0.722 38.235 39.000 -0.071 0.000 0.995 14 F HN 0.238 nan 8.300 nan 0.000 0.481 15 A N -0.040 122.651 122.820 -0.214 0.000 2.067 15 A HA -0.117 4.203 4.320 0.000 0.000 0.219 15 A C 2.065 179.478 177.584 -0.284 0.000 1.158 15 A CA 1.310 53.149 52.037 -0.330 0.000 0.661 15 A CB -0.617 18.371 19.000 -0.019 0.000 0.801 15 A HN 0.459 nan 8.150 nan 0.000 0.452 16 E N -0.214 119.877 120.200 -0.182 0.000 2.153 16 E HA -0.153 4.197 4.350 0.000 0.000 0.194 16 E C 1.691 178.215 176.600 -0.125 0.000 0.988 16 E CA 0.925 57.269 56.400 -0.094 0.000 0.811 16 E CB -0.361 29.306 29.700 -0.055 0.000 0.746 16 E HN 0.533 nan 8.360 nan 0.000 0.466 17 M N -0.274 119.163 119.600 -0.272 0.000 2.460 17 M HA -0.057 4.423 4.480 0.000 0.000 0.263 17 M C 1.590 177.753 176.300 -0.228 0.000 1.071 17 M CA 0.876 56.019 55.300 -0.261 0.000 1.096 17 M CB -0.809 31.614 32.600 -0.296 0.000 1.408 17 M HN 0.015 nan 8.290 nan 0.000 0.463 18 F N 0.792 120.667 119.950 -0.126 0.000 2.615 18 F HA 0.134 4.661 4.527 0.000 0.000 0.297 18 F C 1.166 177.036 175.800 0.117 0.000 1.124 18 F CA -0.401 57.536 58.000 -0.105 0.000 1.451 18 F CB -0.690 38.085 39.000 -0.376 0.000 1.103 18 F HN 0.019 nan 8.300 nan 0.000 0.569 19 K N 0.446 121.008 120.400 0.270 0.000 2.561 19 K HA 0.148 4.468 4.320 0.000 0.000 0.280 19 K C 1.325 177.993 176.600 0.112 0.000 0.975 19 K CA 1.017 57.442 56.287 0.231 0.000 1.024 19 K CB -0.228 32.348 32.500 0.127 0.000 0.883 19 K HN 0.398 nan 8.250 nan 0.000 0.496 20 G N 1.344 110.148 108.800 0.006 0.000 2.148 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 20 G C 0.343 175.216 174.900 -0.045 0.000 0.981 20 G CA 0.130 45.207 45.100 -0.038 0.000 0.670 20 G HN 0.902 nan 8.290 nan 0.000 0.528 21 G N -1.897 106.891 108.800 -0.021 0.000 3.013 21 G HA2 0.788 4.748 3.960 0.000 0.000 0.278 21 G HA3 0.788 4.748 3.960 0.000 0.000 0.278 21 G C -0.960 173.889 174.900 -0.084 0.000 1.353 21 G CA -0.132 44.961 45.100 -0.013 0.000 1.043 21 G HN 0.966 nan 8.290 nan 0.000 0.523 22 V N 0.383 120.252 119.914 -0.075 0.000 2.540 22 V HA 0.453 4.574 4.120 0.000 0.000 0.302 22 V C -0.487 175.506 176.094 -0.168 0.000 1.035 22 V CA -0.488 61.739 62.300 -0.121 0.000 0.873 22 V CB 1.583 33.349 31.823 -0.096 0.000 0.992 22 V HN 0.553 nan 8.190 nan 0.000 0.428 23 I N 5.371 125.768 120.570 -0.288 0.000 2.339 23 I HA 0.487 4.657 4.170 0.000 0.000 0.290 23 I C -0.198 175.823 176.117 -0.160 0.000 0.994 23 I CA -0.205 60.868 61.300 -0.378 0.000 1.191 23 I CB 1.527 39.001 38.000 -0.876 0.000 1.343 23 I HN 0.446 nan 8.210 nan 0.000 0.458 24 M N 4.711 124.273 119.600 -0.063 0.000 2.364 24 M HA 0.373 4.853 4.480 0.000 0.000 0.334 24 M C -1.010 175.357 176.300 0.110 0.000 1.107 24 M CA -0.873 54.450 55.300 0.037 0.000 0.988 24 M CB 1.536 34.161 32.600 0.043 0.000 1.673 24 M HN 0.337 nan 8.290 nan 0.000 0.441 25 D N 2.470 122.965 120.400 0.158 0.000 2.350 25 D HA 0.414 5.054 4.640 0.000 0.000 0.249 25 D C -0.668 175.767 176.300 0.224 0.000 1.119 25 D CA 0.053 54.149 54.000 0.160 0.000 0.886 25 D CB 1.185 42.072 40.800 0.145 0.000 1.195 25 D HN 0.413 nan 8.370 nan 0.000 0.437 26 V N -0.524 119.454 119.914 0.108 0.000 2.841 26 V HA 0.545 4.665 4.120 0.000 0.000 0.310 26 V C 0.405 176.455 176.094 -0.074 0.000 1.090 26 V CA -0.674 61.624 62.300 -0.003 0.000 0.930 26 V CB 1.964 33.794 31.823 0.012 0.000 1.014 26 V HN 0.454 nan 8.190 nan 0.000 0.425 27 T N 1.933 116.380 114.554 -0.178 0.000 2.990 27 T HA 0.293 4.643 4.350 0.000 0.000 0.250 27 T C 0.694 175.322 174.700 -0.121 0.000 1.041 27 T CA 0.944 62.967 62.100 -0.128 0.000 1.010 27 T CB 0.050 68.837 68.868 -0.135 0.000 1.003 27 T HN 1.159 nan 8.240 nan 0.000 0.499 28 S N -0.443 115.161 115.700 -0.160 0.000 2.732 28 S HA 0.795 5.265 4.470 0.000 0.000 0.293 28 S C 1.123 175.668 174.600 -0.093 0.000 1.159 28 S CA -0.276 57.854 58.200 -0.116 0.000 0.847 28 S CB 1.416 64.538 63.200 -0.130 0.000 1.169 28 S HN 0.000 nan 8.310 nan 0.000 0.501 29 A N 0.069 122.853 122.820 -0.060 0.000 2.014 29 A HA 0.075 4.396 4.320 0.000 0.000 0.218 29 A C 1.930 179.492 177.584 -0.036 0.000 1.163 29 A CA 1.461 53.476 52.037 -0.036 0.000 0.652 29 A CB -0.994 17.993 19.000 -0.022 0.000 0.808 29 A HN 0.954 nan 8.150 nan 0.000 0.449 30 E N -0.088 120.079 120.200 -0.055 0.000 2.072 30 E HA -0.215 4.136 4.350 0.000 0.000 0.191 30 E C 2.056 178.627 176.600 -0.048 0.000 0.985 30 E CA 1.197 57.571 56.400 -0.043 0.000 0.801 30 E CB -0.146 29.525 29.700 -0.049 0.000 0.750 30 E HN 0.745 nan 8.360 nan 0.000 0.452 31 Q N -0.049 119.661 119.800 -0.150 0.000 2.119 31 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 31 Q C 2.265 178.281 176.000 0.026 0.000 0.972 31 Q CA 1.065 56.732 55.803 -0.227 0.000 0.847 31 Q CB -0.117 28.149 28.738 -0.786 0.000 0.903 31 Q HN 0.323 nan 8.270 nan 0.000 0.433 32 A N 1.930 124.745 122.820 -0.009 0.000 1.908 32 A HA -0.241 4.079 4.320 0.000 0.000 0.218 32 A C 1.971 179.594 177.584 0.065 0.000 1.181 32 A CA 1.663 53.725 52.037 0.042 0.000 0.627 32 A CB -0.330 18.679 19.000 0.015 0.000 0.818 32 A HN 0.197 nan 8.150 nan 0.000 0.445 33 K N -0.619 119.810 120.400 0.048 0.000 2.097 33 K HA 0.002 4.322 4.320 0.000 0.000 0.205 33 K C 1.817 178.462 176.600 0.075 0.000 1.050 33 K CA 1.358 57.676 56.287 0.052 0.000 0.938 33 K CB -0.323 32.198 32.500 0.035 0.000 0.718 33 K HN 0.543 nan 8.250 nan 0.000 0.442 34 I N 1.105 121.743 120.570 0.113 0.000 2.179 34 I HA -0.288 3.883 4.170 0.000 0.000 0.242 34 I C 2.556 178.749 176.117 0.127 0.000 1.088 34 I CA 1.133 62.517 61.300 0.140 0.000 1.357 34 I CB -0.454 37.694 38.000 0.247 0.000 1.051 34 I HN 0.143 nan 8.210 nan 0.000 0.409 35 A N 0.367 123.295 122.820 0.181 0.000 1.892 35 A HA -0.313 4.007 4.320 0.000 0.000 0.218 35 A C 2.321 179.944 177.584 0.065 0.000 1.188 35 A CA 2.275 54.385 52.037 0.120 0.000 0.631 35 A CB -0.787 18.310 19.000 0.162 0.000 0.822 35 A HN 0.531 nan 8.150 nan 0.000 0.447 36 E N -0.356 119.883 120.200 0.066 0.000 2.077 36 E HA -0.220 4.130 4.350 0.000 0.000 0.193 36 E C 1.913 178.538 176.600 0.042 0.000 0.989 36 E CA 1.336 57.765 56.400 0.049 0.000 0.800 36 E CB -0.135 29.594 29.700 0.049 0.000 0.746 36 E HN 0.759 nan 8.360 nan 0.000 0.452 37 E N -0.075 120.152 120.200 0.044 0.000 2.150 37 E HA -0.146 4.204 4.350 0.000 0.000 0.193 37 E C 1.927 178.544 176.600 0.030 0.000 0.985 37 E CA 0.773 57.195 56.400 0.036 0.000 0.814 37 E CB -0.059 29.664 29.700 0.038 0.000 0.752 37 E HN 0.328 nan 8.360 nan 0.000 0.466 38 A N 0.246 123.083 122.820 0.027 0.000 2.067 38 A HA 0.066 4.386 4.320 0.000 0.000 0.219 38 A C 1.833 179.425 177.584 0.013 0.000 1.158 38 A CA 1.301 53.346 52.037 0.013 0.000 0.661 38 A CB -0.259 18.738 19.000 -0.004 0.000 0.801 38 A HN 0.376 nan 8.150 nan 0.000 0.452 39 G N -2.680 106.131 108.800 0.019 0.000 2.148 39 G HA2 0.239 4.199 3.960 0.000 0.000 0.157 39 G HA3 0.239 4.199 3.960 0.000 0.000 0.157 39 G C 0.292 175.199 174.900 0.012 0.000 1.012 39 G CA 0.091 45.203 45.100 0.020 0.000 0.677 39 G HN 1.451 nan 8.290 nan 0.000 0.506 40 A N 0.095 122.919 122.820 0.006 0.000 2.483 40 A HA 0.613 4.933 4.320 0.000 0.000 0.238 40 A C 1.843 179.428 177.584 0.001 0.000 1.070 40 A CA 0.789 52.818 52.037 -0.012 0.000 0.770 40 A CB 0.664 19.656 19.000 -0.012 0.000 1.008 40 A HN 1.629 nan 8.150 nan 0.000 0.497 41 V N -0.903 119.000 119.914 -0.019 0.000 3.406 41 V HA 0.535 4.655 4.120 0.000 0.000 0.263 41 V C 0.686 176.785 176.094 0.009 0.000 1.172 41 V CA 1.143 63.466 62.300 0.039 0.000 1.140 41 V CB -1.406 30.482 31.823 0.107 0.000 0.784 41 V HN 1.999 nan 8.190 nan 0.000 0.467 42 A N -0.259 122.494 122.820 -0.112 0.000 2.583 42 A HA 0.710 5.031 4.320 0.000 0.000 0.292 42 A C -0.911 176.602 177.584 -0.120 0.000 1.045 42 A CA 0.022 51.980 52.037 -0.131 0.000 0.672 42 A CB 1.312 20.091 19.000 -0.368 0.000 1.283 42 A HN 1.440 nan 8.150 nan 0.000 0.419 43 V N -1.517 118.367 119.914 -0.051 0.000 2.864 43 V HA 0.940 5.060 4.120 0.000 0.000 0.314 43 V C -0.343 175.751 176.094 0.000 0.000 1.073 43 V CA -0.815 61.480 62.300 -0.008 0.000 0.956 43 V CB 1.759 33.602 31.823 0.034 0.000 1.023 43 V HN 1.324 nan 8.190 nan 0.000 0.435 44 M N 3.862 123.483 119.600 0.034 0.000 2.114 44 M HA 0.816 5.296 4.480 0.000 0.000 0.332 44 M C -0.071 176.253 176.300 0.039 0.000 1.014 44 M CA -0.295 55.033 55.300 0.047 0.000 0.956 44 M CB 0.994 33.647 32.600 0.089 0.000 1.551 44 M HN 1.196 nan 8.290 nan 0.000 0.427 45 A N 6.625 129.460 122.820 0.025 0.000 2.409 45 A HA 0.706 5.026 4.320 0.000 0.000 0.267 45 A C -1.056 176.531 177.584 0.005 0.000 1.127 45 A CA -0.208 51.835 52.037 0.011 0.000 0.795 45 A CB -0.125 18.879 19.000 0.007 0.000 1.061 45 A HN 0.922 nan 8.150 nan 0.000 0.502 46 L N 1.324 122.546 121.223 -0.002 0.000 2.409 46 L HA 0.434 4.774 4.340 0.000 0.000 0.255 46 L C 0.631 177.492 176.870 -0.016 0.000 1.027 46 L CA -0.758 54.079 54.840 -0.005 0.000 0.834 46 L CB 1.810 43.873 42.059 0.006 0.000 1.426 46 L HN 0.709 nan 8.230 nan 0.000 0.411 47 E N 0.682 120.874 120.200 -0.014 0.000 2.140 47 E HA 0.078 4.428 4.350 0.000 0.000 0.191 47 E C 0.493 177.082 176.600 -0.018 0.000 0.973 47 E CA 0.532 56.922 56.400 -0.018 0.000 0.829 47 E CB 0.454 30.145 29.700 -0.014 0.000 0.781 47 E HN 0.596 nan 8.360 nan 0.000 0.466 48 R N 0.734 121.228 120.500 -0.010 0.000 2.535 48 R HA 0.459 4.799 4.340 0.000 0.000 0.274 48 R C -0.053 176.253 176.300 0.009 0.000 1.090 48 R CA -0.220 55.877 56.100 -0.004 0.000 0.930 48 R CB 0.018 30.317 30.300 -0.002 0.000 1.223 48 R HN 0.032 nan 8.270 nan 0.000 0.441 49 V N 0.308 120.235 119.914 0.021 0.000 3.287 49 V HA 0.291 4.411 4.120 0.000 0.000 0.306 49 V C -1.568 174.544 176.094 0.030 0.000 1.103 49 V CA -0.889 61.436 62.300 0.040 0.000 1.159 49 V CB 1.018 32.885 31.823 0.074 0.000 1.036 49 V HN 0.701 nan 8.190 nan 0.000 0.487 50 P HA -0.235 nan 4.420 nan 0.000 0.218 50 P C 1.686 178.997 177.300 0.018 0.000 1.154 50 P CA 2.825 65.937 63.100 0.019 0.000 0.872 50 P CB -0.082 31.629 31.700 0.019 0.000 0.790 51 A N -0.469 122.366 122.820 0.024 0.000 1.933 51 A HA -0.218 4.102 4.320 0.000 0.000 0.218 51 A C 1.924 179.518 177.584 0.018 0.000 1.175 51 A CA 2.074 54.124 52.037 0.021 0.000 0.628 51 A CB -1.218 17.797 19.000 0.026 0.000 0.814 51 A HN 0.143 nan 8.150 nan 0.000 0.444 52 D N 0.014 120.426 120.400 0.019 0.000 2.162 52 D HA -0.042 4.598 4.640 0.000 0.000 0.203 52 D C 1.891 178.197 176.300 0.010 0.000 0.967 52 D CA 0.820 54.829 54.000 0.014 0.000 0.840 52 D CB -0.370 40.438 40.800 0.013 0.000 0.972 52 D HN 0.512 nan 8.370 nan 0.000 0.482 53 I N 1.158 121.734 120.570 0.010 0.000 2.248 53 I HA -0.296 3.874 4.170 0.000 0.000 0.248 53 I C 2.498 178.619 176.117 0.006 0.000 1.107 53 I CA 1.208 62.512 61.300 0.007 0.000 1.373 53 I CB -0.148 37.856 38.000 0.006 0.000 1.055 53 I HN -0.044 nan 8.210 nan 0.000 0.418 54 R N 1.034 121.539 120.500 0.008 0.000 2.064 54 R HA -0.144 4.196 4.340 0.000 0.000 0.228 54 R C 2.748 179.052 176.300 0.006 0.000 1.144 54 R CA 1.875 57.979 56.100 0.007 0.000 0.932 54 R CB -0.820 29.484 30.300 0.007 0.000 0.833 54 R HN 0.281 nan 8.270 nan 0.000 0.429 55 K N 1.960 122.364 120.400 0.007 0.000 2.015 55 K HA -0.277 4.043 4.320 0.000 0.000 0.216 55 K C 1.896 178.499 176.600 0.006 0.000 1.052 55 K CA 2.225 58.516 56.287 0.007 0.000 0.937 55 K CB -1.068 31.437 32.500 0.008 0.000 0.719 55 K HN 0.491 nan 8.250 nan 0.000 0.446 56 E N -1.106 119.097 120.200 0.005 0.000 2.000 56 E HA 0.227 4.577 4.350 0.000 0.000 0.199 56 E C 1.367 177.970 176.600 0.004 0.000 1.011 56 E CA 0.863 57.266 56.400 0.004 0.000 0.836 56 E CB -0.296 29.407 29.700 0.004 0.000 0.778 56 E HN 0.845 nan 8.360 nan 0.000 0.462 57 G N -0.428 108.374 108.800 0.004 0.000 2.447 57 G HA2 0.217 4.177 3.960 0.000 0.000 0.220 57 G HA3 0.217 4.177 3.960 0.000 0.000 0.220 57 G C 0.240 175.143 174.900 0.005 0.000 1.261 57 G CA -0.541 44.562 45.100 0.004 0.000 1.000 57 G HN 0.948 nan 8.290 nan 0.000 0.515 58 G N -2.610 106.193 108.800 0.005 0.000 2.681 58 G HA2 0.244 4.204 3.960 0.000 0.000 0.220 58 G HA3 0.244 4.204 3.960 0.000 0.000 0.220 58 G C -0.079 174.825 174.900 0.008 0.000 1.353 58 G CA 0.411 45.514 45.100 0.006 0.000 0.872 58 G HN 1.995 nan 8.290 nan 0.000 0.557 59 V N 1.413 121.333 119.914 0.009 0.000 2.348 59 V HA 0.594 4.714 4.120 0.000 0.000 0.270 59 V C 1.067 177.168 176.094 0.011 0.000 1.037 59 V CA 0.237 62.545 62.300 0.013 0.000 0.872 59 V CB 0.679 32.512 31.823 0.018 0.000 1.002 59 V HN 1.825 nan 8.190 nan 0.000 0.464 60 A N 7.383 130.209 122.820 0.010 0.000 2.347 60 A HA 0.647 4.967 4.320 0.000 0.000 0.287 60 A C 0.484 178.072 177.584 0.006 0.000 1.199 60 A CA -0.304 51.736 52.037 0.006 0.000 0.851 60 A CB 0.144 19.146 19.000 0.004 0.000 1.118 60 A HN 0.891 nan 8.150 nan 0.000 0.525 61 R N 1.961 122.460 120.500 -0.002 0.000 3.112 61 R HA 0.590 4.930 4.340 0.000 0.000 0.227 61 R C 0.181 176.462 176.300 -0.031 0.000 1.519 61 R CA -1.082 55.009 56.100 -0.015 0.000 1.051 61 R CB 0.552 30.840 30.300 -0.020 0.000 1.652 61 R HN 0.791 nan 8.270 nan 0.000 0.517 62 M N 1.277 120.840 119.600 -0.061 0.000 2.252 62 M HA 0.212 4.692 4.480 0.000 0.000 0.333 62 M C -0.203 176.073 176.300 -0.040 0.000 1.111 62 M CA 0.212 55.475 55.300 -0.061 0.000 1.140 62 M CB 0.864 33.403 32.600 -0.101 0.000 1.538 62 M HN 0.723 nan 8.290 nan 0.000 0.448 63 A N 3.178 125.980 122.820 -0.030 0.000 2.327 63 A HA 0.398 4.718 4.320 0.000 0.000 0.255 63 A C 0.082 177.653 177.584 -0.022 0.000 1.099 63 A CA -0.049 51.975 52.037 -0.022 0.000 0.801 63 A CB -0.052 18.938 19.000 -0.017 0.000 1.062 63 A HN 0.954 nan 8.150 nan 0.000 0.496 64 S N 0.461 116.151 115.700 -0.017 0.000 2.564 64 S HA 0.245 4.715 4.470 0.000 0.000 0.278 64 S C 1.123 175.716 174.600 -0.012 0.000 1.333 64 S CA -0.594 57.597 58.200 -0.014 0.000 1.048 64 S CB 0.347 63.539 63.200 -0.012 0.000 0.900 64 S HN 0.430 nan 8.310 nan 0.000 0.505 65 I N 2.203 122.767 120.570 -0.009 0.000 2.208 65 I HA -0.203 3.968 4.170 0.000 0.000 0.245 65 I C 2.819 178.934 176.117 -0.004 0.000 1.097 65 I CA 1.748 63.045 61.300 -0.005 0.000 1.363 65 I CB -2.410 35.589 38.000 -0.002 0.000 1.051 65 I HN 0.893 nan 8.210 nan 0.000 0.413 66 A N 1.016 123.832 122.820 -0.005 0.000 1.873 66 A HA -0.300 4.020 4.320 0.000 0.000 0.218 66 A C 2.363 179.943 177.584 -0.008 0.000 1.193 66 A CA 2.460 54.493 52.037 -0.006 0.000 0.629 66 A CB -0.619 18.377 19.000 -0.006 0.000 0.826 66 A HN 0.319 nan 8.150 nan 0.000 0.447 67 K N 0.218 120.611 120.400 -0.010 0.000 2.057 67 K HA -0.043 4.277 4.320 0.000 0.000 0.207 67 K C 1.579 178.173 176.600 -0.011 0.000 1.049 67 K CA 1.772 58.050 56.287 -0.014 0.000 0.931 67 K CB -0.587 31.903 32.500 -0.017 0.000 0.714 67 K HN 0.543 nan 8.250 nan 0.000 0.440 68 I N 0.051 120.617 120.570 -0.007 0.000 2.252 68 I HA -0.215 3.955 4.170 0.000 0.000 0.245 68 I C 2.363 178.482 176.117 0.002 0.000 1.102 68 I CA 1.056 62.355 61.300 -0.002 0.000 1.385 68 I CB -0.214 37.786 38.000 -0.001 0.000 1.064 68 I HN 0.134 nan 8.210 nan 0.000 0.414 69 R N 0.550 121.050 120.500 0.001 0.000 2.081 69 R HA -0.205 4.135 4.340 0.000 0.000 0.235 69 R C 2.232 178.534 176.300 0.002 0.000 1.131 69 R CA 1.484 57.586 56.100 0.003 0.000 0.960 69 R CB -0.348 29.953 30.300 0.002 0.000 0.856 69 R HN 0.422 nan 8.270 nan 0.000 0.436 70 E N 1.100 121.298 120.200 -0.002 0.000 2.049 70 E HA -0.243 4.107 4.350 0.000 0.000 0.198 70 E C 1.880 178.479 176.600 -0.003 0.000 1.007 70 E CA 1.582 57.979 56.400 -0.005 0.000 0.809 70 E CB -0.087 29.606 29.700 -0.012 0.000 0.749 70 E HN 0.308 nan 8.360 nan 0.000 0.450 71 I N 0.298 120.866 120.570 -0.003 0.000 2.315 71 I HA -0.262 3.909 4.170 0.000 0.000 0.248 71 I C 2.620 178.745 176.117 0.014 0.000 1.117 71 I CA 0.789 62.090 61.300 0.002 0.000 1.404 71 I CB -0.178 37.822 38.000 0.001 0.000 1.071 71 I HN 0.249 nan 8.210 nan 0.000 0.419 72 M N -0.010 119.600 119.600 0.015 0.000 2.159 72 M HA -0.215 4.265 4.480 0.000 0.000 0.263 72 M C 1.891 178.203 176.300 0.020 0.000 1.063 72 M CA 1.833 57.146 55.300 0.023 0.000 1.110 72 M CB -0.401 32.212 32.600 0.021 0.000 1.374 72 M HN 0.173 nan 8.290 nan 0.000 0.411 73 E N 0.028 120.237 120.200 0.014 0.000 2.427 73 E HA -0.002 4.348 4.350 0.000 0.000 0.196 73 E C 1.829 178.436 176.600 0.013 0.000 1.028 73 E CA 0.601 57.008 56.400 0.012 0.000 0.864 73 E CB 0.046 29.751 29.700 0.008 0.000 0.813 73 E HN 0.463 nan 8.360 nan 0.000 0.514 74 A N 0.838 123.665 122.820 0.013 0.000 2.072 74 A HA 0.084 4.405 4.320 0.000 0.000 0.216 74 A C 1.063 178.660 177.584 0.021 0.000 1.156 74 A CA 0.471 52.516 52.037 0.013 0.000 0.701 74 A CB 0.120 19.124 19.000 0.007 0.000 0.816 74 A HN 0.130 nan 8.150 nan 0.000 0.458 75 V N -3.863 116.067 119.914 0.027 0.000 3.160 75 V HA 0.692 4.812 4.120 0.000 0.000 0.310 75 V C 0.542 176.659 176.094 0.039 0.000 1.181 75 V CA 0.111 62.432 62.300 0.035 0.000 1.047 75 V CB 1.490 33.338 31.823 0.041 0.000 1.068 75 V HN 0.415 nan 8.190 nan 0.000 0.441 76 S N 0.763 116.489 115.700 0.044 0.000 2.523 76 S HA 0.330 4.801 4.470 0.000 0.000 0.217 76 S C 0.674 175.315 174.600 0.069 0.000 0.996 76 S CA 0.259 58.488 58.200 0.048 0.000 0.921 76 S CB -0.600 62.624 63.200 0.040 0.000 0.829 76 S HN 1.047 nan 8.310 nan 0.000 0.495 77 I N -0.437 120.180 120.570 0.078 0.000 2.764 77 I HA 0.535 4.705 4.170 0.000 0.000 0.294 77 I C -2.826 173.373 176.117 0.137 0.000 1.045 77 I CA -2.659 58.708 61.300 0.113 0.000 1.340 77 I CB -0.301 37.758 38.000 0.098 0.000 1.436 77 I HN -0.191 nan 8.210 nan 0.000 0.567 78 P HA 0.065 nan 4.420 nan 0.000 0.266 78 P C -0.877 176.521 177.300 0.164 0.000 1.193 78 P CA -0.035 63.230 63.100 0.276 0.000 0.770 78 P CB 0.569 32.604 31.700 0.557 0.000 0.836 79 V N 4.264 124.268 119.914 0.151 0.000 2.487 79 V HA 0.395 4.515 4.120 0.000 0.000 0.298 79 V C 0.172 176.329 176.094 0.105 0.000 1.028 79 V CA -0.330 62.026 62.300 0.092 0.000 0.860 79 V CB 1.332 33.194 31.823 0.066 0.000 0.991 79 V HN 0.492 nan 8.190 nan 0.000 0.427 80 M N 3.631 123.272 119.600 0.069 0.000 2.537 80 M HA 0.869 5.349 4.480 0.000 0.000 0.324 80 M C -0.227 176.096 176.300 0.038 0.000 1.187 80 M CA -0.541 54.805 55.300 0.076 0.000 0.993 80 M CB 2.201 34.832 32.600 0.052 0.000 1.666 80 M HN 0.691 nan 8.290 nan 0.000 0.461 81 A N 1.790 124.620 122.820 0.018 0.000 2.449 81 A HA 0.685 5.005 4.320 0.000 0.000 0.302 81 A C -1.198 176.373 177.584 -0.023 0.000 1.048 81 A CA -0.900 51.134 52.037 -0.005 0.000 0.708 81 A CB 1.490 20.481 19.000 -0.014 0.000 1.274 81 A HN 0.818 nan 8.150 nan 0.000 0.410 82 K N 0.297 120.686 120.400 -0.018 0.000 2.098 82 K HA 0.630 4.950 4.320 0.000 0.000 0.261 82 K C -0.428 176.161 176.600 -0.018 0.000 0.987 82 K CA -0.470 55.806 56.287 -0.019 0.000 0.916 82 K CB 1.690 34.180 32.500 -0.017 0.000 1.039 82 K HN 0.754 nan 8.250 nan 0.000 0.455 83 V N -1.102 118.813 119.914 0.002 0.000 3.007 83 V HA 0.512 4.633 4.120 0.000 0.000 0.311 83 V C -0.538 175.581 176.094 0.042 0.000 1.120 83 V CA -1.382 60.926 62.300 0.013 0.000 0.980 83 V CB 1.735 33.586 31.823 0.045 0.000 1.033 83 V HN 0.676 nan 8.190 nan 0.000 0.429 84 R N 1.982 122.513 120.500 0.050 0.000 2.590 84 R HA 0.444 4.784 4.340 0.000 0.000 0.274 84 R C -0.061 176.290 176.300 0.084 0.000 1.061 84 R CA -0.270 55.874 56.100 0.074 0.000 1.081 84 R CB 0.539 30.912 30.300 0.120 0.000 0.984 84 R HN 0.710 nan 8.270 nan 0.000 0.448 85 I N 2.183 122.762 120.570 0.015 0.000 2.826 85 I HA -0.181 3.989 4.170 0.000 0.000 0.295 85 I C 1.491 177.574 176.117 -0.056 0.000 1.213 85 I CA 1.427 62.687 61.300 -0.067 0.000 1.436 85 I CB 0.334 38.211 38.000 -0.205 0.000 1.348 85 I HN 1.017 nan 8.210 nan 0.000 0.570 86 G N 4.349 113.119 108.800 -0.049 0.000 2.184 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 86 G C 0.494 175.418 174.900 0.040 0.000 0.975 86 G CA -0.097 45.001 45.100 -0.005 0.000 0.642 86 G HN 0.781 nan 8.290 nan 0.000 0.536 87 H N 1.102 120.191 119.070 0.031 0.000 2.982 87 H HA 0.400 4.956 4.556 0.000 0.000 0.261 87 H C 1.999 177.386 175.328 0.099 0.000 1.603 87 H CA 0.041 56.123 56.048 0.056 0.000 1.398 87 H CB -0.517 29.273 29.762 0.047 0.000 1.693 87 H HN 0.391 nan 8.280 nan 0.000 0.535 88 I N 1.982 122.688 120.570 0.226 0.000 2.151 88 I HA -0.353 3.817 4.170 0.000 0.000 0.243 88 I C 2.584 178.919 176.117 0.364 0.000 1.080 88 I CA 1.412 62.889 61.300 0.295 0.000 1.339 88 I CB -0.318 37.802 38.000 0.200 0.000 1.039 88 I HN 0.493 nan 8.210 nan 0.000 0.409 89 A N 0.636 123.674 122.820 0.364 0.000 1.883 89 A HA -0.265 4.055 4.320 0.000 0.000 0.217 89 A C 2.256 179.980 177.584 0.233 0.000 1.186 89 A CA 2.062 54.281 52.037 0.302 0.000 0.624 89 A CB -0.744 18.445 19.000 0.315 0.000 0.822 89 A HN 0.502 nan 8.150 nan 0.000 0.444 90 E N -0.373 119.924 120.200 0.162 0.000 2.085 90 E HA -0.185 4.166 4.350 0.000 0.000 0.194 90 E C 2.331 178.982 176.600 0.086 0.000 0.994 90 E CA 1.089 57.458 56.400 -0.051 0.000 0.801 90 E CB -0.340 29.191 29.700 -0.282 0.000 0.743 90 E HN 0.638 nan 8.360 nan 0.000 0.453 91 A N 1.711 124.650 122.820 0.197 0.000 1.902 91 A HA -0.194 4.126 4.320 0.000 0.000 0.217 91 A C 2.004 179.845 177.584 0.429 0.000 1.181 91 A CA 1.211 53.394 52.037 0.243 0.000 0.623 91 A CB -0.190 18.959 19.000 0.248 0.000 0.818 91 A HN -0.018 nan 8.150 nan 0.000 0.443 92 K N -0.085 120.598 120.400 0.472 0.000 2.026 92 K HA -0.074 4.246 4.320 0.000 0.000 0.208 92 K C 1.871 178.587 176.600 0.194 0.000 1.048 92 K CA 1.399 57.890 56.287 0.339 0.000 0.929 92 K CB -0.687 31.924 32.500 0.185 0.000 0.713 92 K HN 0.606 nan 8.250 nan 0.000 0.439 93 I N 0.790 121.444 120.570 0.140 0.000 2.163 93 I HA -0.307 3.863 4.170 0.000 0.000 0.243 93 I C 2.257 178.415 176.117 0.068 0.000 1.085 93 I CA 0.877 62.224 61.300 0.079 0.000 1.347 93 I CB -0.267 37.761 38.000 0.047 0.000 1.044 93 I HN 0.009 nan 8.210 nan 0.000 0.408 94 L N 0.639 121.903 121.223 0.068 0.000 2.046 94 L HA -0.238 4.102 4.340 0.000 0.000 0.208 94 L C 2.511 179.409 176.870 0.046 0.000 1.077 94 L CA 1.818 56.678 54.840 0.033 0.000 0.747 94 L CB -0.886 41.167 42.059 -0.010 0.000 0.896 94 L HN 0.288 nan 8.230 nan 0.000 0.432 95 E N -0.604 119.662 120.200 0.110 0.000 2.058 95 E HA -0.310 4.040 4.350 0.000 0.000 0.194 95 E C 2.061 178.707 176.600 0.076 0.000 0.997 95 E CA 1.453 57.928 56.400 0.124 0.000 0.801 95 E CB -0.013 29.855 29.700 0.279 0.000 0.746 95 E HN 0.439 nan 8.360 nan 0.000 0.450 96 E N 0.293 120.537 120.200 0.073 0.000 2.153 96 E HA -0.190 4.160 4.350 0.000 0.000 0.194 96 E C 1.909 178.527 176.600 0.029 0.000 0.988 96 E CA 0.866 57.292 56.400 0.043 0.000 0.811 96 E CB -0.286 29.438 29.700 0.040 0.000 0.746 96 E HN 0.335 nan 8.360 nan 0.000 0.466 97 L N -0.718 120.522 121.223 0.030 0.000 2.376 97 L HA 0.150 4.490 4.340 0.000 0.000 0.219 97 L C 1.492 178.371 176.870 0.016 0.000 1.133 97 L CA 1.747 56.599 54.840 0.019 0.000 0.816 97 L CB -0.168 41.901 42.059 0.016 0.000 0.933 97 L HN 0.330 nan 8.230 nan 0.000 0.449 98 G N -1.488 107.322 108.800 0.017 0.000 2.141 98 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 98 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 98 G C 0.331 175.239 174.900 0.014 0.000 0.984 98 G CA 0.111 45.218 45.100 0.011 0.000 0.660 98 G HN 0.251 nan 8.290 nan 0.000 0.525 99 V N 1.050 120.972 119.914 0.015 0.000 2.901 99 V HA 0.080 4.200 4.120 0.000 0.000 0.307 99 V C 1.528 177.648 176.094 0.043 0.000 1.084 99 V CA 1.135 63.452 62.300 0.027 0.000 1.184 99 V CB 0.934 32.761 31.823 0.005 0.000 0.941 99 V HN 0.384 nan 8.190 nan 0.000 0.493 100 D N 2.189 122.661 120.400 0.120 0.000 2.289 100 D HA 0.076 4.716 4.640 0.000 0.000 0.207 100 D C -0.170 176.320 176.300 0.317 0.000 0.966 100 D CA 1.264 55.396 54.000 0.220 0.000 0.868 100 D CB 0.424 41.451 40.800 0.377 0.000 0.943 100 D HN 0.365 nan 8.370 nan 0.000 0.514 101 F N 0.489 120.488 119.950 0.081 0.000 2.651 101 F HA 0.315 4.842 4.527 0.000 0.000 0.329 101 F C -0.913 174.791 175.800 -0.160 0.000 1.186 101 F CA -0.776 57.225 58.000 0.002 0.000 1.046 101 F CB 1.443 40.476 39.000 0.055 0.000 1.296 101 F HN -0.343 nan 8.300 nan 0.000 0.497 102 I N 3.265 123.691 120.570 -0.241 0.000 2.396 102 I HA 0.248 4.418 4.170 0.000 0.000 0.292 102 I C -0.716 175.281 176.117 -0.199 0.000 0.999 102 I CA -0.381 60.663 61.300 -0.428 0.000 1.310 102 I CB 1.361 38.661 38.000 -1.167 0.000 1.404 102 I HN 0.427 nan 8.210 nan 0.000 0.496 103 D N 5.663 126.023 120.400 -0.066 0.000 2.453 103 D HA 0.089 4.729 4.640 0.000 0.000 0.238 103 D C -0.281 176.054 176.300 0.059 0.000 1.088 103 D CA -0.366 53.647 54.000 0.022 0.000 0.854 103 D CB 0.892 41.676 40.800 -0.028 0.000 1.076 103 D HN 0.440 nan 8.370 nan 0.000 0.533 104 E N 2.977 123.281 120.200 0.174 0.000 1.814 104 E HA 0.178 4.528 4.350 0.000 0.000 0.264 104 E C -0.552 176.100 176.600 0.088 0.000 1.179 104 E CA -0.263 56.239 56.400 0.170 0.000 0.972 104 E CB 0.114 29.962 29.700 0.247 0.000 1.077 104 E HN 0.431 nan 8.360 nan 0.000 0.417 105 S N 2.927 118.647 115.700 0.033 0.000 2.651 105 S HA 0.172 4.642 4.470 0.000 0.000 0.291 105 S C 0.795 175.395 174.600 -0.000 0.000 1.141 105 S CA -0.747 57.451 58.200 -0.004 0.000 1.027 105 S CB 1.505 64.676 63.200 -0.049 0.000 1.043 105 S HN 0.503 nan 8.310 nan 0.000 0.530 106 E N 1.663 121.859 120.200 -0.006 0.000 2.479 106 E HA 0.004 4.354 4.350 0.000 0.000 0.193 106 E C 1.558 178.153 176.600 -0.007 0.000 1.049 106 E CA 0.601 56.999 56.400 -0.004 0.000 0.870 106 E CB -0.738 28.965 29.700 0.005 0.000 0.944 106 E HN 0.661 nan 8.360 nan 0.000 0.492 107 V N -1.180 118.725 119.914 -0.014 0.000 3.461 107 V HA 0.159 4.279 4.120 0.000 0.000 0.267 107 V C 0.411 176.502 176.094 -0.005 0.000 1.186 107 V CA 0.094 62.388 62.300 -0.011 0.000 1.154 107 V CB -0.465 31.347 31.823 -0.019 0.000 0.802 107 V HN 0.002 nan 8.190 nan 0.000 0.474 108 L N 0.699 121.919 121.223 -0.004 0.000 2.334 108 L HA 0.550 4.890 4.340 0.000 0.000 0.273 108 L C 0.650 177.523 176.870 0.006 0.000 1.013 108 L CA -0.046 54.795 54.840 0.002 0.000 0.816 108 L CB 1.551 43.612 42.059 0.003 0.000 1.278 108 L HN 0.061 nan 8.230 nan 0.000 0.431 109 T N 4.376 118.937 114.554 0.011 0.000 2.708 109 T HA 0.064 4.414 4.350 0.000 0.000 0.271 109 T C -2.312 172.400 174.700 0.019 0.000 0.985 109 T CA -0.426 61.682 62.100 0.014 0.000 1.229 109 T CB -0.400 68.479 68.868 0.019 0.000 0.934 109 T HN 0.302 nan 8.240 nan 0.000 0.522 110 P HA 0.117 nan 4.420 nan 0.000 0.264 110 P C 0.217 177.521 177.300 0.008 0.000 1.183 110 P CA -0.057 63.037 63.100 -0.009 0.000 0.763 110 P CB 0.525 32.203 31.700 -0.036 0.000 0.807 111 A N 2.559 125.389 122.820 0.015 0.000 1.956 111 A HA 0.042 4.362 4.320 0.000 0.000 0.212 111 A C 0.826 178.393 177.584 -0.029 0.000 1.188 111 A CA 0.987 53.030 52.037 0.009 0.000 0.675 111 A CB -0.128 18.888 19.000 0.027 0.000 0.845 111 A HN 0.493 nan 8.150 nan 0.000 0.455 112 D N -0.940 119.440 120.400 -0.033 0.000 2.256 112 D HA 0.315 4.955 4.640 0.000 0.000 0.246 112 D C -0.752 175.528 176.300 -0.033 0.000 1.042 112 D CA -0.289 53.708 54.000 -0.006 0.000 0.841 112 D CB 1.930 42.750 40.800 0.034 0.000 1.223 112 D HN 0.056 nan 8.370 nan 0.000 0.470 113 D N 1.935 122.330 120.400 -0.009 0.000 2.354 113 D HA 0.082 4.722 4.640 0.000 0.000 0.209 113 D C 1.295 177.543 176.300 -0.087 0.000 1.015 113 D CA 0.773 54.748 54.000 -0.041 0.000 0.867 113 D CB 0.542 41.330 40.800 -0.022 0.000 0.933 113 D HN 0.256 nan 8.370 nan 0.000 0.520 114 R N -1.358 119.071 120.500 -0.119 0.000 2.302 114 R HA 0.187 4.527 4.340 0.000 0.000 0.187 114 R C -0.085 175.950 176.300 -0.442 0.000 0.904 114 R CA 0.090 55.971 56.100 -0.365 0.000 1.105 114 R CB 0.403 30.303 30.300 -0.667 0.000 1.239 114 R HN 0.040 nan 8.270 nan 0.000 0.620 115 F N 0.690 120.649 119.950 0.015 0.000 2.403 115 F HA 0.407 4.934 4.527 0.000 0.000 0.326 115 F C 1.154 176.964 175.800 0.017 0.000 1.081 115 F CA -0.618 57.420 58.000 0.063 0.000 1.041 115 F CB 0.689 39.710 39.000 0.034 0.000 1.234 115 F HN -0.146 nan 8.300 nan 0.000 0.503 116 H N 0.334 119.499 119.070 0.158 0.000 2.748 116 H HA 0.512 5.068 4.556 0.000 0.000 0.315 116 H C -0.420 174.931 175.328 0.039 0.000 1.429 116 H CA -0.913 55.171 56.048 0.059 0.000 1.444 116 H CB 1.820 31.582 29.762 0.001 0.000 1.827 116 H HN 0.309 nan 8.280 nan 0.000 0.754 117 I N 1.731 122.347 120.570 0.077 0.000 2.529 117 I HA -0.104 4.067 4.170 0.000 0.000 0.284 117 I C 0.750 176.824 176.117 -0.072 0.000 1.082 117 I CA -0.175 61.110 61.300 -0.026 0.000 1.406 117 I CB 0.241 38.125 38.000 -0.193 0.000 1.405 117 I HN 0.371 nan 8.210 nan 0.000 0.548 118 N N 5.965 124.677 118.700 0.020 0.000 2.466 118 N HA 0.030 4.770 4.740 0.000 0.000 0.263 118 N C 0.531 176.047 175.510 0.011 0.000 1.178 118 N CA 0.134 53.207 53.050 0.038 0.000 0.983 118 N CB 0.398 38.951 38.487 0.110 0.000 1.331 118 N HN 0.410 nan 8.380 nan 0.000 0.500 119 K N 1.524 121.772 120.400 -0.254 0.000 2.442 119 K HA -0.095 4.225 4.320 0.000 0.000 0.198 119 K C 0.796 177.393 176.600 -0.004 0.000 1.042 119 K CA 0.872 56.945 56.287 -0.358 0.000 0.958 119 K CB 0.007 32.116 32.500 -0.651 0.000 0.766 119 K HN 0.627 nan 8.250 nan 0.000 0.474 120 H N 0.820 119.962 119.070 0.120 0.000 2.421 120 H HA -0.043 4.513 4.556 0.000 0.000 0.298 120 H C 1.655 177.076 175.328 0.155 0.000 1.087 120 H CA 0.916 57.044 56.048 0.133 0.000 1.330 120 H CB 0.209 30.006 29.762 0.060 0.000 1.388 120 H HN 0.125 nan 8.280 nan 0.000 0.526 121 E N 0.474 120.830 120.200 0.260 0.000 2.265 121 E HA -0.093 4.258 4.350 0.000 0.000 0.196 121 E C -0.012 176.579 176.600 -0.015 0.000 0.996 121 E CA 0.581 57.026 56.400 0.074 0.000 0.832 121 E CB -0.133 29.535 29.700 -0.054 0.000 0.756 121 E HN 0.367 nan 8.360 nan 0.000 0.491 122 F N 0.283 120.303 119.950 0.116 0.000 2.370 122 F HA 0.177 4.704 4.527 0.000 0.000 0.319 122 F C 1.882 177.759 175.800 0.129 0.000 1.129 122 F CA -0.279 57.815 58.000 0.156 0.000 1.109 122 F CB 0.905 40.093 39.000 0.313 0.000 1.262 122 F HN -0.351 nan 8.300 nan 0.000 0.534 123 K N 0.196 120.762 120.400 0.278 0.000 2.313 123 K HA 0.143 4.463 4.320 0.000 0.000 0.197 123 K C -0.139 176.534 176.600 0.121 0.000 1.061 123 K CA 0.140 56.519 56.287 0.153 0.000 0.980 123 K CB 0.813 33.360 32.500 0.079 0.000 0.888 123 K HN 0.360 nan 8.250 nan 0.000 0.502 124 V N 3.720 123.723 119.914 0.149 0.000 2.649 124 V HA 0.205 4.325 4.120 0.000 0.000 0.292 124 V C -2.469 173.577 176.094 -0.080 0.000 1.055 124 V CA -2.374 59.914 62.300 -0.018 0.000 1.023 124 V CB 1.103 32.887 31.823 -0.065 0.000 0.992 124 V HN 0.057 nan 8.190 nan 0.000 0.480 125 P HA 0.246 nan 4.420 nan 0.000 0.274 125 P C -1.238 175.754 177.300 -0.514 0.000 1.231 125 P CA 0.035 62.848 63.100 -0.478 0.000 0.790 125 P CB 0.640 31.761 31.700 -0.966 0.000 0.951 126 F N 0.253 120.111 119.950 -0.153 0.000 2.538 126 F HA 0.482 5.009 4.527 0.000 0.000 0.325 126 F C 0.262 176.258 175.800 0.326 0.000 1.066 126 F CA -0.843 57.201 58.000 0.072 0.000 0.946 126 F CB 2.235 41.217 39.000 -0.030 0.000 1.199 126 F HN 0.039 nan 8.300 nan 0.000 0.473 127 V N 2.851 123.042 119.914 0.461 0.000 2.588 127 V HA 0.701 4.821 4.120 0.000 0.000 0.304 127 V C -1.325 174.865 176.094 0.160 0.000 1.042 127 V CA -0.445 62.015 62.300 0.267 0.000 0.877 127 V CB 1.134 33.011 31.823 0.089 0.000 0.996 127 V HN 0.902 nan 8.190 nan 0.000 0.425 128 C N 4.149 123.511 119.300 0.104 0.000 2.971 128 C HA 0.911 5.371 4.460 0.000 0.000 0.310 128 C C 0.764 175.759 174.990 0.009 0.000 1.285 128 C CA -0.444 58.613 59.018 0.064 0.000 1.593 128 C CB 1.521 29.305 27.740 0.073 0.000 2.076 128 C HN 1.164 nan 8.230 nan 0.000 0.472 129 G N 0.151 108.952 108.800 0.001 0.000 2.477 129 G HA2 0.729 4.690 3.960 0.000 0.000 0.304 129 G HA3 0.729 4.690 3.960 0.000 0.000 0.304 129 G C -0.846 174.045 174.900 -0.014 0.000 1.175 129 G CA 0.106 45.196 45.100 -0.018 0.000 0.907 129 G HN 1.412 nan 8.290 nan 0.000 0.509 130 A N 0.734 123.540 122.820 -0.024 0.000 2.604 130 A HA 0.705 5.026 4.320 0.000 0.000 0.295 130 A C 0.216 177.738 177.584 -0.102 0.000 1.067 130 A CA -0.711 51.294 52.037 -0.054 0.000 0.683 130 A CB 1.419 20.400 19.000 -0.033 0.000 1.281 130 A HN 0.615 nan 8.150 nan 0.000 0.407 131 R N 0.222 120.598 120.500 -0.206 0.000 2.404 131 R HA 0.214 4.554 4.340 0.000 0.000 0.237 131 R C -0.427 175.681 176.300 -0.320 0.000 0.907 131 R CA 0.755 56.557 56.100 -0.497 0.000 1.063 131 R CB 0.658 30.545 30.300 -0.688 0.000 1.134 131 R HN 0.893 nan 8.270 nan 0.000 0.529 132 D N -1.566 118.746 120.400 -0.147 0.000 2.725 132 D HA -0.077 4.563 4.640 0.000 0.000 0.292 132 D C 0.216 176.496 176.300 -0.033 0.000 1.288 132 D CA -0.671 53.289 54.000 -0.067 0.000 0.784 132 D CB 0.527 41.285 40.800 -0.069 0.000 1.308 132 D HN -0.158 nan 8.370 nan 0.000 0.429 133 L N 1.389 122.613 121.223 0.002 0.000 2.127 133 L HA 0.096 4.436 4.340 0.000 0.000 0.211 133 L C 2.334 179.194 176.870 -0.017 0.000 1.089 133 L CA 2.880 57.731 54.840 0.019 0.000 0.757 133 L CB -0.913 41.190 42.059 0.074 0.000 0.899 133 L HN 0.728 nan 8.230 nan 0.000 0.434 134 G N -0.361 108.405 108.800 -0.057 0.000 2.459 134 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 134 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 134 G C 1.327 176.179 174.900 -0.079 0.000 1.183 134 G CA 0.873 45.918 45.100 -0.091 0.000 0.776 134 G HN 0.674 nan 8.290 nan 0.000 0.552 135 E N 0.433 120.584 120.200 -0.080 0.000 2.230 135 E HA 0.298 4.648 4.350 0.000 0.000 0.192 135 E C 2.556 179.112 176.600 -0.072 0.000 0.987 135 E CA 0.700 57.047 56.400 -0.089 0.000 0.841 135 E CB -0.271 29.371 29.700 -0.096 0.000 0.783 135 E HN 0.335 nan 8.360 nan 0.000 0.481 136 A N 1.632 124.426 122.820 -0.043 0.000 1.883 136 A HA -0.142 4.179 4.320 0.000 0.000 0.217 136 A C 2.193 179.774 177.584 -0.006 0.000 1.186 136 A CA 1.147 53.177 52.037 -0.012 0.000 0.624 136 A CB -0.509 18.498 19.000 0.013 0.000 0.822 136 A HN 0.240 nan 8.150 nan 0.000 0.444 137 L N -0.317 120.899 121.223 -0.011 0.000 2.093 137 L HA -0.073 4.268 4.340 0.000 0.000 0.208 137 L C 2.593 179.446 176.870 -0.029 0.000 1.085 137 L CA 1.586 56.422 54.840 -0.007 0.000 0.755 137 L CB -0.888 41.166 42.059 -0.008 0.000 0.904 137 L HN 0.358 nan 8.230 nan 0.000 0.435 138 R N -1.208 119.257 120.500 -0.059 0.000 2.066 138 R HA -0.153 4.187 4.340 0.000 0.000 0.232 138 R C 2.311 178.551 176.300 -0.101 0.000 1.131 138 R CA 1.037 57.088 56.100 -0.082 0.000 0.955 138 R CB -0.258 29.974 30.300 -0.113 0.000 0.851 138 R HN 0.122 nan 8.270 nan 0.000 0.432 139 R N 0.887 121.314 120.500 -0.121 0.000 2.103 139 R HA -0.079 4.261 4.340 0.000 0.000 0.242 139 R C 2.077 178.346 176.300 -0.051 0.000 1.142 139 R CA 1.388 57.412 56.100 -0.126 0.000 0.960 139 R CB -0.504 29.742 30.300 -0.090 0.000 0.858 139 R HN 0.255 nan 8.270 nan 0.000 0.439 140 I N -0.426 120.142 120.570 -0.003 0.000 2.315 140 I HA -0.219 3.951 4.170 0.000 0.000 0.248 140 I C 2.145 178.256 176.117 -0.009 0.000 1.117 140 I CA 1.222 62.549 61.300 0.045 0.000 1.404 140 I CB -0.352 37.695 38.000 0.078 0.000 1.071 140 I HN 0.181 nan 8.210 nan 0.000 0.419 141 A N 0.524 123.333 122.820 -0.018 0.000 2.070 141 A HA -0.185 4.135 4.320 0.000 0.000 0.220 141 A C 2.057 179.684 177.584 0.073 0.000 1.159 141 A CA 1.436 53.477 52.037 0.007 0.000 0.656 141 A CB -0.491 18.506 19.000 -0.006 0.000 0.800 141 A HN 0.500 nan 8.150 nan 0.000 0.453 142 E N -1.874 118.310 120.200 -0.027 0.000 2.478 142 E HA 0.265 4.615 4.350 0.000 0.000 0.194 142 E C 1.154 177.474 176.600 -0.467 0.000 1.045 142 E CA 0.347 56.695 56.400 -0.087 0.000 0.868 142 E CB 0.067 29.708 29.700 -0.099 0.000 0.885 142 E HN 0.702 nan 8.360 nan 0.000 0.505 143 G N 0.986 109.535 108.800 -0.418 0.000 2.260 143 G HA2 -0.187 3.773 3.960 0.000 0.000 0.179 143 G HA3 -0.187 3.773 3.960 0.000 0.000 0.179 143 G C 0.410 175.340 174.900 0.049 0.000 1.002 143 G CA -0.313 44.510 45.100 -0.462 0.000 0.677 143 G HN 0.404 nan 8.290 nan 0.000 0.486 144 A N 0.589 123.452 122.820 0.071 0.000 2.566 144 A HA 0.616 4.936 4.320 0.000 0.000 0.245 144 A C 1.564 179.370 177.584 0.370 0.000 1.056 144 A CA 1.482 53.643 52.037 0.206 0.000 0.757 144 A CB 0.515 19.599 19.000 0.141 0.000 0.979 144 A HN 1.778 nan 8.150 nan 0.000 0.508 145 A N 2.710 125.725 122.820 0.324 0.000 2.195 145 A HA 0.487 4.807 4.320 0.000 0.000 0.210 145 A C 0.688 178.388 177.584 0.193 0.000 1.165 145 A CA 0.960 53.100 52.037 0.171 0.000 0.806 145 A CB -0.051 18.954 19.000 0.008 0.000 0.847 145 A HN 1.083 nan 8.150 nan 0.000 0.482 146 M N 0.393 120.140 119.600 0.245 0.000 2.365 146 M HA 0.483 4.963 4.480 0.000 0.000 0.287 146 M C -2.479 173.892 176.300 0.119 0.000 1.154 146 M CA -0.604 54.780 55.300 0.139 0.000 0.941 146 M CB 1.495 34.112 32.600 0.028 0.000 1.704 146 M HN -0.055 nan 8.290 nan 0.000 0.479 147 I N 4.072 124.700 120.570 0.098 0.000 2.562 147 I HA 0.588 4.758 4.170 0.000 0.000 0.301 147 I C -0.477 175.697 176.117 0.097 0.000 1.003 147 I CA -0.489 60.862 61.300 0.085 0.000 1.127 147 I CB 2.049 40.101 38.000 0.086 0.000 1.304 147 I HN 0.787 nan 8.210 nan 0.000 0.446 148 R N 2.070 122.602 120.500 0.054 0.000 2.532 148 R HA 0.573 4.914 4.340 0.000 0.000 0.297 148 R C -1.228 175.099 176.300 0.046 0.000 0.984 148 R CA -0.549 55.598 56.100 0.080 0.000 0.884 148 R CB 1.141 31.386 30.300 -0.092 0.000 1.182 148 R HN 0.478 nan 8.270 nan 0.000 0.442 149 T N 4.836 119.444 114.554 0.089 0.000 2.727 149 T HA 0.106 4.456 4.350 0.000 0.000 0.295 149 T C -0.032 174.722 174.700 0.091 0.000 0.915 149 T CA -0.379 61.771 62.100 0.083 0.000 1.066 149 T CB 0.269 69.193 68.868 0.094 0.000 0.891 149 T HN 0.572 nan 8.240 nan 0.000 0.516 150 K N 2.241 122.697 120.400 0.093 0.000 2.126 150 K HA 0.726 5.046 4.320 0.000 0.000 0.257 150 K C 0.567 177.276 176.600 0.181 0.000 1.007 150 K CA -0.941 55.401 56.287 0.091 0.000 0.928 150 K CB 1.049 33.576 32.500 0.045 0.000 1.013 150 K HN 0.512 nan 8.250 nan 0.000 0.473 151 G N 0.859 109.701 108.800 0.069 0.000 3.340 151 G HA2 0.216 4.177 3.960 0.000 0.000 0.176 151 G HA3 0.216 4.177 3.960 0.000 0.000 0.176 151 G C -1.228 173.679 174.900 0.012 0.000 1.103 151 G CA -0.701 44.398 45.100 -0.003 0.000 0.779 151 G HN 0.640 nan 8.290 nan 0.000 0.673 152 E N 0.860 121.052 120.200 -0.014 0.000 2.092 152 E HA 0.531 4.882 4.350 0.000 0.000 0.271 152 E C -0.060 176.538 176.600 -0.002 0.000 0.919 152 E CA -0.532 55.866 56.400 -0.003 0.000 0.760 152 E CB 1.718 31.411 29.700 -0.011 0.000 1.106 152 E HN 0.586 nan 8.360 nan 0.000 0.408 153 A N 2.565 125.386 122.820 0.001 0.000 2.498 153 A HA 0.396 4.716 4.320 0.000 0.000 0.239 153 A C 1.233 178.820 177.584 0.005 0.000 1.068 153 A CA 0.546 52.584 52.037 0.001 0.000 0.766 153 A CB -0.191 18.807 19.000 -0.003 0.000 1.003 153 A HN 0.867 nan 8.150 nan 0.000 0.497 154 G N 1.836 110.642 108.800 0.010 0.000 2.366 154 G HA2 -0.178 3.782 3.960 0.000 0.000 0.299 154 G HA3 -0.178 3.782 3.960 0.000 0.000 0.299 154 G C 0.579 175.484 174.900 0.008 0.000 1.020 154 G CA 1.393 46.500 45.100 0.012 0.000 1.026 154 G HN 2.141 nan 8.290 nan 0.000 0.512 155 T N -4.418 110.137 114.554 0.003 0.000 2.986 155 T HA 0.464 4.814 4.350 0.000 0.000 0.264 155 T C 2.150 176.849 174.700 -0.003 0.000 0.964 155 T CA 1.328 63.428 62.100 -0.000 0.000 0.895 155 T CB 0.614 69.480 68.868 -0.004 0.000 1.163 155 T HN 2.071 nan 8.240 nan 0.000 0.517 156 G N 1.958 110.756 108.800 -0.003 0.000 2.153 156 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 156 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 156 G C -0.105 174.788 174.900 -0.011 0.000 0.994 156 G CA 0.129 45.226 45.100 -0.006 0.000 0.698 156 G HN 0.747 nan 8.290 nan 0.000 0.521 157 N N 0.076 118.766 118.700 -0.015 0.000 2.518 157 N HA 0.422 5.163 4.740 0.000 0.000 0.254 157 N C 1.460 176.950 175.510 -0.032 0.000 0.979 157 N CA 0.104 53.140 53.050 -0.022 0.000 0.930 157 N CB 1.629 40.102 38.487 -0.023 0.000 1.152 157 N HN 0.490 nan 8.380 nan 0.000 0.505 158 V N 1.926 121.819 119.914 -0.034 0.000 3.305 158 V HA -0.054 4.066 4.120 0.000 0.000 0.269 158 V C 2.131 178.186 176.094 -0.065 0.000 1.157 158 V CA 0.776 63.049 62.300 -0.045 0.000 1.157 158 V CB -0.790 31.010 31.823 -0.039 0.000 0.772 158 V HN 0.381 nan 8.190 nan 0.000 0.498 159 V N 1.020 120.896 119.914 -0.063 0.000 2.250 159 V HA -0.311 3.809 4.120 0.000 0.000 0.253 159 V C 2.908 178.919 176.094 -0.137 0.000 1.065 159 V CA 2.898 65.151 62.300 -0.079 0.000 1.039 159 V CB -0.362 31.425 31.823 -0.061 0.000 0.647 159 V HN 0.662 nan 8.190 nan 0.000 0.446 160 E N -0.066 120.030 120.200 -0.173 0.000 2.106 160 E HA -0.120 4.231 4.350 0.000 0.000 0.192 160 E C 2.277 178.611 176.600 -0.443 0.000 0.984 160 E CA 1.437 57.625 56.400 -0.354 0.000 0.806 160 E CB -0.720 28.811 29.700 -0.282 0.000 0.750 160 E HN 0.708 nan 8.360 nan 0.000 0.458 161 A N 1.080 123.775 122.820 -0.208 0.000 1.902 161 A HA -0.153 4.167 4.320 0.000 0.000 0.217 161 A C 2.634 180.159 177.584 -0.099 0.000 1.181 161 A CA 1.585 53.553 52.037 -0.114 0.000 0.623 161 A CB -0.742 18.226 19.000 -0.054 0.000 0.818 161 A HN 0.134 nan 8.150 nan 0.000 0.443 162 V N 0.367 120.221 119.914 -0.101 0.000 2.261 162 V HA -0.312 3.808 4.120 0.000 0.000 0.246 162 V C 2.524 178.579 176.094 -0.065 0.000 1.047 162 V CA 2.462 64.719 62.300 -0.071 0.000 1.015 162 V CB -0.757 31.028 31.823 -0.062 0.000 0.642 162 V HN 0.711 nan 8.190 nan 0.000 0.446 163 K N -0.362 119.969 120.400 -0.114 0.000 2.032 163 K HA -0.291 4.030 4.320 0.000 0.000 0.218 163 K C 2.106 178.732 176.600 0.043 0.000 1.054 163 K CA 2.603 58.845 56.287 -0.075 0.000 0.941 163 K CB -0.396 32.006 32.500 -0.163 0.000 0.720 163 K HN 0.703 nan 8.250 nan 0.000 0.449 164 H N -1.030 118.037 119.070 -0.005 0.000 2.389 164 H HA -0.100 4.456 4.556 0.000 0.000 0.299 164 H C 2.101 177.428 175.328 -0.001 0.000 1.081 164 H CA 1.073 57.120 56.048 -0.001 0.000 1.345 164 H CB 0.014 29.776 29.762 -0.001 0.000 1.393 164 H HN 0.224 nan 8.280 nan 0.000 0.520 165 M N 1.176 120.838 119.600 0.103 0.000 2.132 165 M HA -0.107 4.373 4.480 0.000 0.000 0.263 165 M C 1.956 178.274 176.300 0.030 0.000 1.065 165 M CA 1.496 56.824 55.300 0.046 0.000 1.122 165 M CB -0.080 32.519 32.600 -0.001 0.000 1.365 165 M HN -0.001 nan 8.290 nan 0.000 0.411 166 R N -0.965 119.550 120.500 0.025 0.000 2.075 166 R HA -0.139 4.201 4.340 0.000 0.000 0.232 166 R C 2.328 178.649 176.300 0.036 0.000 1.126 166 R CA 1.494 57.605 56.100 0.018 0.000 0.963 166 R CB -0.491 29.814 30.300 0.010 0.000 0.858 166 R HN 0.256 nan 8.270 nan 0.000 0.435 167 R N 1.109 121.645 120.500 0.061 0.000 2.082 167 R HA -0.127 4.213 4.340 0.000 0.000 0.234 167 R C 2.024 178.357 176.300 0.056 0.000 1.136 167 R CA 1.760 57.899 56.100 0.066 0.000 0.935 167 R CB -1.043 29.312 30.300 0.091 0.000 0.842 167 R HN 0.031 nan 8.270 nan 0.000 0.430 168 V N 0.790 120.737 119.914 0.055 0.000 2.252 168 V HA -0.335 3.785 4.120 0.000 0.000 0.249 168 V C 2.455 178.575 176.094 0.044 0.000 1.056 168 V CA 2.256 64.585 62.300 0.049 0.000 1.022 168 V CB -0.473 31.377 31.823 0.046 0.000 0.641 168 V HN 0.352 nan 8.190 nan 0.000 0.445 169 M N -0.616 119.003 119.600 0.032 0.000 2.108 169 M HA -0.216 4.264 4.480 0.000 0.000 0.261 169 M C 2.180 178.492 176.300 0.020 0.000 1.066 169 M CA 1.900 57.212 55.300 0.020 0.000 1.107 169 M CB -1.255 31.346 32.600 0.003 0.000 1.356 169 M HN 0.564 nan 8.290 nan 0.000 0.406 170 E N 0.425 120.638 120.200 0.023 0.000 2.023 170 E HA -0.243 4.107 4.350 0.000 0.000 0.196 170 E C 1.963 178.574 176.600 0.018 0.000 1.003 170 E CA 1.546 57.957 56.400 0.018 0.000 0.809 170 E CB -0.023 29.692 29.700 0.025 0.000 0.755 170 E HN 0.593 nan 8.360 nan 0.000 0.449 171 Q N 0.326 120.154 119.800 0.047 0.000 2.061 171 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 171 Q C 2.440 178.464 176.000 0.041 0.000 0.984 171 Q CA 1.826 57.671 55.803 0.071 0.000 0.846 171 Q CB -0.209 28.626 28.738 0.162 0.000 0.902 171 Q HN 0.429 nan 8.270 nan 0.000 0.421 172 I N 0.772 121.370 120.570 0.048 0.000 2.091 172 I HA -0.355 3.815 4.170 0.000 0.000 0.239 172 I C 2.423 178.544 176.117 0.007 0.000 1.061 172 I CA 1.417 62.739 61.300 0.037 0.000 1.317 172 I CB -0.356 37.666 38.000 0.037 0.000 1.031 172 I HN 0.172 nan 8.210 nan 0.000 0.401 173 K N 0.470 120.870 120.400 0.001 0.000 2.052 173 K HA -0.295 4.025 4.320 0.000 0.000 0.215 173 K C 2.196 178.774 176.600 -0.036 0.000 1.053 173 K CA 1.982 58.262 56.287 -0.012 0.000 0.934 173 K CB -0.145 32.350 32.500 -0.009 0.000 0.717 173 K HN 0.340 nan 8.250 nan 0.000 0.450 174 Q N -0.309 119.454 119.800 -0.062 0.000 2.002 174 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 174 Q C 2.080 177.992 176.000 -0.148 0.000 0.988 174 Q CA 1.840 57.571 55.803 -0.119 0.000 0.843 174 Q CB -0.208 28.421 28.738 -0.183 0.000 0.908 174 Q HN 0.128 nan 8.270 nan 0.000 0.420 175 V N 0.933 120.749 119.914 -0.162 0.000 2.439 175 V HA -0.312 3.808 4.120 0.000 0.000 0.253 175 V C 2.139 178.199 176.094 -0.057 0.000 1.074 175 V CA 2.164 64.389 62.300 -0.124 0.000 1.076 175 V CB -0.848 30.965 31.823 -0.015 0.000 0.664 175 V HN 0.506 nan 8.190 nan 0.000 0.461 176 T N -0.908 113.624 114.554 -0.038 0.000 2.849 176 T HA -0.170 4.180 4.350 0.000 0.000 0.270 176 T C 1.371 176.057 174.700 -0.023 0.000 1.066 176 T CA 1.246 63.336 62.100 -0.017 0.000 1.130 176 T CB -0.167 68.696 68.868 -0.009 0.000 0.864 176 T HN 0.498 nan 8.240 nan 0.000 0.481 177 K N 0.259 120.635 120.400 -0.040 0.000 2.699 177 K HA 0.350 4.670 4.320 0.000 0.000 0.210 177 K C -0.312 176.260 176.600 -0.047 0.000 1.076 177 K CA -0.135 56.130 56.287 -0.037 0.000 1.109 177 K CB 0.387 32.865 32.500 -0.036 0.000 0.862 177 K HN 0.331 nan 8.250 nan 0.000 0.470 178 M N 0.931 120.500 119.600 -0.052 0.000 2.423 178 M HA 0.235 4.716 4.480 0.000 0.000 0.335 178 M C 0.027 176.313 176.300 -0.023 0.000 1.177 178 M CA -0.621 54.647 55.300 -0.053 0.000 1.038 178 M CB 1.461 34.013 32.600 -0.080 0.000 1.641 178 M HN -0.082 nan 8.290 nan 0.000 0.455 179 E N 1.167 121.357 120.200 -0.016 0.000 2.319 179 E HA 0.053 4.403 4.350 0.000 0.000 0.268 179 E C 0.016 176.618 176.600 0.004 0.000 1.050 179 E CA -0.009 56.388 56.400 -0.005 0.000 0.878 179 E CB 1.122 30.819 29.700 -0.004 0.000 1.066 179 E HN 0.649 nan 8.360 nan 0.000 0.406 180 D N 1.841 122.246 120.400 0.008 0.000 2.192 180 D HA -0.270 4.370 4.640 0.000 0.000 0.189 180 D C 1.580 177.891 176.300 0.019 0.000 1.007 180 D CA 2.220 56.228 54.000 0.014 0.000 0.859 180 D CB 0.298 41.104 40.800 0.011 0.000 0.936 180 D HN 0.550 nan 8.370 nan 0.000 0.447 181 E N 0.663 120.872 120.200 0.015 0.000 2.209 181 E HA -0.241 4.109 4.350 0.000 0.000 0.196 181 E C 1.730 178.345 176.600 0.026 0.000 0.993 181 E CA 1.234 57.645 56.400 0.018 0.000 0.819 181 E CB -0.522 29.186 29.700 0.012 0.000 0.745 181 E HN 0.562 nan 8.360 nan 0.000 0.477 182 E N 0.097 120.310 120.200 0.023 0.000 2.158 182 E HA -0.052 4.298 4.350 0.000 0.000 0.191 182 E C 2.096 178.736 176.600 0.066 0.000 0.982 182 E CA 0.332 56.750 56.400 0.030 0.000 0.823 182 E CB -0.017 29.682 29.700 -0.002 0.000 0.766 182 E HN 0.098 nan 8.360 nan 0.000 0.468 183 L N 0.575 121.832 121.223 0.057 0.000 1.994 183 L HA -0.173 4.167 4.340 0.000 0.000 0.208 183 L C 2.329 179.262 176.870 0.104 0.000 1.071 183 L CA 1.335 56.230 54.840 0.093 0.000 0.745 183 L CB -0.658 41.435 42.059 0.058 0.000 0.892 183 L HN 0.006 nan 8.230 nan 0.000 0.431 184 V N -0.497 119.454 119.914 0.062 0.000 2.392 184 V HA -0.323 3.797 4.120 0.000 0.000 0.249 184 V C 2.636 178.759 176.094 0.049 0.000 1.059 184 V CA 1.647 63.974 62.300 0.044 0.000 1.051 184 V CB -1.036 30.803 31.823 0.027 0.000 0.658 184 V HN 0.537 nan 8.190 nan 0.000 0.455 185 A N -1.139 121.721 122.820 0.066 0.000 1.873 185 A HA -0.240 4.080 4.320 0.000 0.000 0.215 185 A C 2.165 179.811 177.584 0.103 0.000 1.186 185 A CA 1.848 53.926 52.037 0.069 0.000 0.616 185 A CB -0.796 18.245 19.000 0.069 0.000 0.823 185 A HN 0.570 nan 8.150 nan 0.000 0.442 186 Y N 1.145 121.443 120.300 -0.004 0.000 2.165 186 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 186 Y C 2.494 178.390 175.900 -0.007 0.000 1.155 186 Y CA 1.176 59.274 58.100 -0.004 0.000 1.164 186 Y CB -0.902 37.556 38.460 -0.003 0.000 0.978 186 Y HN 0.239 nan 8.280 nan 0.000 0.513 187 G N -0.067 108.732 108.800 -0.001 0.000 2.469 187 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 187 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 187 G C 1.796 176.626 174.900 -0.116 0.000 1.150 187 G CA 1.155 46.206 45.100 -0.083 0.000 0.763 187 G HN 0.434 nan 8.290 nan 0.000 0.561 188 K N 0.480 120.839 120.400 -0.068 0.000 2.026 188 K HA -0.104 4.216 4.320 0.000 0.000 0.208 188 K C 2.330 178.871 176.600 -0.098 0.000 1.048 188 K CA 1.612 57.861 56.287 -0.063 0.000 0.929 188 K CB -0.259 32.224 32.500 -0.029 0.000 0.713 188 K HN 0.453 nan 8.250 nan 0.000 0.439 189 E N 0.853 120.983 120.200 -0.117 0.000 2.023 189 E HA -0.205 4.145 4.350 0.000 0.000 0.196 189 E C 1.847 178.321 176.600 -0.210 0.000 1.003 189 E CA 1.951 58.269 56.400 -0.136 0.000 0.809 189 E CB -0.215 29.425 29.700 -0.100 0.000 0.755 189 E HN 0.586 nan 8.360 nan 0.000 0.449 190 I N -2.614 117.725 120.570 -0.385 0.000 3.735 190 I HA 0.337 4.507 4.170 0.000 0.000 0.310 190 I C 0.904 176.885 176.117 -0.226 0.000 1.270 190 I CA 0.412 61.506 61.300 -0.343 0.000 1.207 190 I CB -0.143 37.535 38.000 -0.537 0.000 1.013 190 I HN 0.216 nan 8.210 nan 0.000 0.452 191 G N 1.945 110.636 108.800 -0.181 0.000 2.366 191 G HA2 -0.117 3.843 3.960 0.000 0.000 0.299 191 G HA3 -0.117 3.843 3.960 0.000 0.000 0.299 191 G C 0.081 174.914 174.900 -0.112 0.000 1.020 191 G CA 0.302 45.328 45.100 -0.123 0.000 1.026 191 G HN 1.025 nan 8.290 nan 0.000 0.512 192 A N 0.480 123.229 122.820 -0.119 0.000 2.401 192 A HA 0.946 5.266 4.320 0.000 0.000 0.310 192 A C -2.109 175.443 177.584 -0.054 0.000 1.075 192 A CA -1.618 50.369 52.037 -0.083 0.000 0.746 192 A CB 1.910 20.860 19.000 -0.084 0.000 1.277 192 A HN 0.254 nan 8.150 nan 0.000 0.425 193 P HA 0.019 nan 4.420 nan 0.000 0.266 193 P C 1.003 178.298 177.300 -0.010 0.000 1.215 193 P CA 0.191 63.276 63.100 -0.024 0.000 0.763 193 P CB 1.143 32.828 31.700 -0.024 0.000 0.806 194 V N 3.536 123.448 119.914 -0.005 0.000 2.380 194 V HA -0.246 3.874 4.120 0.000 0.000 0.251 194 V C 2.337 178.438 176.094 0.011 0.000 1.063 194 V CA 2.016 64.323 62.300 0.011 0.000 1.055 194 V CB -0.741 31.089 31.823 0.011 0.000 0.657 194 V HN 0.467 nan 8.190 nan 0.000 0.455 195 E N -0.084 120.115 120.200 -0.002 0.000 2.085 195 E HA -0.178 4.172 4.350 0.000 0.000 0.194 195 E C 2.093 178.693 176.600 0.001 0.000 0.994 195 E CA 1.626 58.023 56.400 -0.006 0.000 0.801 195 E CB -0.384 29.303 29.700 -0.022 0.000 0.743 195 E HN 0.616 nan 8.360 nan 0.000 0.453 196 L N 0.044 121.267 121.223 0.000 0.000 2.217 196 L HA -0.096 4.244 4.340 0.000 0.000 0.211 196 L C 2.517 179.407 176.870 0.033 0.000 1.107 196 L CA 0.392 55.239 54.840 0.012 0.000 0.783 196 L CB -0.265 41.798 42.059 0.007 0.000 0.919 196 L HN 0.115 nan 8.230 nan 0.000 0.442 197 L N -0.541 120.706 121.223 0.039 0.000 2.056 197 L HA -0.175 4.165 4.340 0.000 0.000 0.207 197 L C 2.834 179.735 176.870 0.052 0.000 1.078 197 L CA 1.185 56.063 54.840 0.064 0.000 0.749 197 L CB -0.364 41.749 42.059 0.090 0.000 0.901 197 L HN 0.225 nan 8.230 nan 0.000 0.433 198 R N -0.374 120.149 120.500 0.038 0.000 2.120 198 R HA -0.206 4.134 4.340 0.000 0.000 0.234 198 R C 2.107 178.425 176.300 0.031 0.000 1.123 198 R CA 1.316 57.434 56.100 0.030 0.000 0.975 198 R CB -0.199 30.114 30.300 0.021 0.000 0.866 198 R HN 0.269 nan 8.270 nan 0.000 0.446 199 E N 0.825 121.044 120.200 0.033 0.000 2.046 199 E HA -0.104 4.246 4.350 0.000 0.000 0.190 199 E C 1.887 178.515 176.600 0.048 0.000 0.982 199 E CA 0.972 57.396 56.400 0.040 0.000 0.800 199 E CB -0.051 29.673 29.700 0.041 0.000 0.756 199 E HN -0.005 nan 8.360 nan 0.000 0.449 200 V N 1.533 121.478 119.914 0.051 0.000 2.343 200 V HA -0.237 3.883 4.120 0.000 0.000 0.247 200 V C 2.535 178.655 176.094 0.043 0.000 1.051 200 V CA 1.974 64.306 62.300 0.054 0.000 1.036 200 V CB -0.622 31.238 31.823 0.061 0.000 0.654 200 V HN 0.299 nan 8.190 nan 0.000 0.451 201 K N 0.923 121.345 120.400 0.037 0.000 2.103 201 K HA -0.228 4.092 4.320 0.000 0.000 0.207 201 K C 2.334 178.948 176.600 0.023 0.000 1.048 201 K CA 2.054 58.355 56.287 0.024 0.000 0.930 201 K CB -0.122 32.391 32.500 0.020 0.000 0.716 201 K HN 0.667 nan 8.250 nan 0.000 0.444 202 R N -0.020 120.497 120.500 0.029 0.000 2.057 202 R HA 0.025 4.365 4.340 0.000 0.000 0.224 202 R C 2.602 178.921 176.300 0.032 0.000 1.136 202 R CA 0.764 56.881 56.100 0.028 0.000 0.968 202 R CB -0.856 29.461 30.300 0.029 0.000 0.863 202 R HN 0.058 nan 8.270 nan 0.000 0.433 203 L N 0.927 122.175 121.223 0.041 0.000 2.265 203 L HA 0.048 4.388 4.340 0.000 0.000 0.215 203 L C 1.390 178.284 176.870 0.039 0.000 1.117 203 L CA 1.211 56.078 54.840 0.045 0.000 0.782 203 L CB -0.706 41.388 42.059 0.058 0.000 0.914 203 L HN 0.769 nan 8.230 nan 0.000 0.441 204 G N 1.142 109.963 108.800 0.035 0.000 2.155 204 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 204 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 204 G C 0.310 175.230 174.900 0.033 0.000 0.983 204 G CA 0.729 45.847 45.100 0.029 0.000 0.676 204 G HN 0.608 nan 8.290 nan 0.000 0.528 205 R N -1.983 118.543 120.500 0.043 0.000 2.756 205 R HA 0.728 5.068 4.340 0.000 0.000 0.273 205 R C -0.268 176.070 176.300 0.062 0.000 1.030 205 R CA -1.305 54.824 56.100 0.048 0.000 0.887 205 R CB 0.590 30.919 30.300 0.049 0.000 1.274 205 R HN 0.126 nan 8.270 nan 0.000 0.461 206 L N 1.594 122.859 121.223 0.069 0.000 2.483 206 L HA 0.179 4.519 4.340 0.000 0.000 0.275 206 L C -1.220 175.712 176.870 0.103 0.000 1.220 206 L CA -1.508 53.383 54.840 0.085 0.000 0.833 206 L CB 0.778 42.891 42.059 0.090 0.000 1.102 206 L HN 0.646 nan 8.230 nan 0.000 0.490 207 P HA 0.027 nan 4.420 nan 0.000 0.255 207 P C -0.495 176.932 177.300 0.212 0.000 1.301 207 P CA 0.435 63.635 63.100 0.166 0.000 0.817 207 P CB 0.101 31.905 31.700 0.174 0.000 1.259 208 V N -4.963 115.055 119.914 0.173 0.000 3.206 208 V HA 0.449 4.569 4.120 0.000 0.000 0.305 208 V C -0.211 175.954 176.094 0.118 0.000 1.257 208 V CA -1.316 61.075 62.300 0.152 0.000 1.057 208 V CB 1.711 33.648 31.823 0.190 0.000 1.075 208 V HN -0.336 nan 8.190 nan 0.000 0.443 209 V N 2.560 122.531 119.914 0.095 0.000 2.673 209 V HA 0.228 4.348 4.120 0.000 0.000 0.303 209 V C 0.247 176.439 176.094 0.163 0.000 1.046 209 V CA 0.553 62.926 62.300 0.123 0.000 1.126 209 V CB 0.537 32.408 31.823 0.079 0.000 0.934 209 V HN 1.013 nan 8.190 nan 0.000 0.487 210 N N 3.852 122.691 118.700 0.230 0.000 2.442 210 N HA 0.440 5.180 4.740 0.000 0.000 0.274 210 N C -1.325 174.419 175.510 0.390 0.000 1.002 210 N CA -0.407 52.787 53.050 0.241 0.000 0.910 210 N CB 0.804 39.374 38.487 0.138 0.000 1.244 210 N HN 0.328 nan 8.380 nan 0.000 0.492 211 F N 1.287 121.281 119.950 0.073 0.000 2.470 211 F HA 0.705 5.232 4.527 0.000 0.000 0.329 211 F C 0.809 176.670 175.800 0.101 0.000 1.072 211 F CA -1.225 56.830 58.000 0.092 0.000 0.989 211 F CB 1.529 40.652 39.000 0.205 0.000 1.193 211 F HN 0.457 nan 8.300 nan 0.000 0.481 212 A N 1.691 124.583 122.820 0.121 0.000 2.316 212 A HA 0.857 5.177 4.320 0.000 0.000 0.284 212 A C -0.795 176.888 177.584 0.165 0.000 1.115 212 A CA 0.094 52.176 52.037 0.076 0.000 0.812 212 A CB 0.312 19.287 19.000 -0.041 0.000 1.064 212 A HN 1.118 nan 8.150 nan 0.000 0.489 213 A N 0.406 123.291 122.820 0.109 0.000 2.589 213 A HA 0.802 5.122 4.320 0.000 0.000 0.296 213 A C 0.021 177.626 177.584 0.036 0.000 1.062 213 A CA 0.139 52.236 52.037 0.100 0.000 0.686 213 A CB 0.757 19.776 19.000 0.031 0.000 1.282 213 A HN 2.814 nan 8.150 nan 0.000 0.404 214 G N -0.098 108.720 108.800 0.030 0.000 3.383 214 G HA2 0.534 4.495 3.960 0.000 0.000 0.685 214 G HA3 0.534 4.495 3.960 0.000 0.000 0.685 214 G C 1.264 176.163 174.900 -0.002 0.000 1.104 214 G CA 0.989 46.094 45.100 0.008 0.000 0.957 214 G HN 2.977 nan 8.290 nan 0.000 0.461 215 G N -0.721 108.079 108.800 -0.000 0.000 2.176 215 G HA2 0.003 3.963 3.960 0.000 0.000 0.232 215 G HA3 0.003 3.963 3.960 0.000 0.000 0.232 215 G C 0.656 175.550 174.900 -0.010 0.000 0.986 215 G CA 0.424 45.518 45.100 -0.009 0.000 0.643 215 G HN 1.928 nan 8.290 nan 0.000 0.522 216 V N 1.154 121.065 119.914 -0.005 0.000 2.446 216 V HA 0.515 4.636 4.120 0.000 0.000 0.276 216 V C 1.206 177.291 176.094 -0.015 0.000 1.030 216 V CA 1.297 63.589 62.300 -0.013 0.000 1.033 216 V CB 1.142 32.958 31.823 -0.012 0.000 0.993 216 V HN 1.081 nan 8.190 nan 0.000 0.477 217 A N 4.248 127.057 122.820 -0.018 0.000 2.551 217 A HA 0.486 4.806 4.320 0.000 0.000 0.252 217 A C 0.698 178.268 177.584 -0.024 0.000 1.199 217 A CA 0.607 52.632 52.037 -0.021 0.000 0.972 217 A CB 0.532 19.523 19.000 -0.014 0.000 1.153 217 A HN 0.821 nan 8.150 nan 0.000 0.559 218 T N -5.124 109.417 114.554 -0.022 0.000 2.889 218 T HA 0.513 4.863 4.350 0.000 0.000 0.315 218 T C -2.771 171.920 174.700 -0.015 0.000 1.291 218 T CA -1.214 60.874 62.100 -0.019 0.000 1.028 218 T CB 1.748 70.609 68.868 -0.013 0.000 1.235 218 T HN -0.190 nan 8.240 nan 0.000 0.491 219 P HA -0.140 nan 4.420 nan 0.000 0.216 219 P C 1.750 179.058 177.300 0.013 0.000 1.154 219 P CA 2.185 65.286 63.100 0.002 0.000 0.865 219 P CB -0.231 31.474 31.700 0.008 0.000 0.789 220 A N -0.328 122.499 122.820 0.012 0.000 1.908 220 A HA -0.264 4.056 4.320 0.000 0.000 0.218 220 A C 1.996 179.585 177.584 0.009 0.000 1.181 220 A CA 2.360 54.408 52.037 0.018 0.000 0.627 220 A CB -1.544 17.464 19.000 0.012 0.000 0.818 220 A HN 0.117 nan 8.150 nan 0.000 0.445 221 D N 0.034 120.431 120.400 -0.006 0.000 2.104 221 D HA -0.083 4.557 4.640 0.000 0.000 0.194 221 D C 2.256 178.538 176.300 -0.029 0.000 0.994 221 D CA 1.717 55.706 54.000 -0.018 0.000 0.830 221 D CB -0.509 40.278 40.800 -0.021 0.000 0.959 221 D HN 0.434 nan 8.370 nan 0.000 0.452 222 A N 0.888 123.692 122.820 -0.027 0.000 1.883 222 A HA -0.089 4.231 4.320 0.000 0.000 0.217 222 A C 2.309 179.865 177.584 -0.047 0.000 1.186 222 A CA 2.492 54.501 52.037 -0.047 0.000 0.624 222 A CB -0.903 18.074 19.000 -0.038 0.000 0.822 222 A HN 0.245 nan 8.150 nan 0.000 0.444 223 A N -0.639 122.191 122.820 0.015 0.000 1.902 223 A HA -0.050 4.270 4.320 0.000 0.000 0.217 223 A C 2.136 179.725 177.584 0.007 0.000 1.181 223 A CA 1.773 53.862 52.037 0.086 0.000 0.623 223 A CB -0.643 18.448 19.000 0.152 0.000 0.818 223 A HN 0.655 nan 8.150 nan 0.000 0.443 224 L N -0.891 120.324 121.223 -0.013 0.000 1.989 224 L HA -0.193 4.147 4.340 0.000 0.000 0.211 224 L C 2.392 179.188 176.870 -0.123 0.000 1.071 224 L CA 2.149 56.963 54.840 -0.044 0.000 0.749 224 L CB -0.532 41.509 42.059 -0.030 0.000 0.890 224 L HN 0.300 nan 8.230 nan 0.000 0.431 225 M N -1.326 118.195 119.600 -0.131 0.000 2.106 225 M HA -0.255 4.225 4.480 0.000 0.000 0.259 225 M C 2.166 178.294 176.300 -0.287 0.000 1.068 225 M CA 1.749 56.947 55.300 -0.170 0.000 1.100 225 M CB -1.169 31.342 32.600 -0.149 0.000 1.351 225 M HN 0.308 nan 8.290 nan 0.000 0.404 226 M N -1.227 118.129 119.600 -0.406 0.000 2.175 226 M HA -0.090 4.390 4.480 0.000 0.000 0.264 226 M C 2.188 177.909 176.300 -0.965 0.000 1.063 226 M CA 1.334 56.179 55.300 -0.759 0.000 1.119 226 M CB -1.111 30.841 32.600 -1.079 0.000 1.377 226 M HN 0.314 nan 8.290 nan 0.000 0.415 227 M N -0.430 118.767 119.600 -0.672 0.000 2.279 227 M HA -0.170 4.310 4.480 0.000 0.000 0.264 227 M C 1.292 177.421 176.300 -0.286 0.000 1.062 227 M CA 1.026 56.059 55.300 -0.445 0.000 1.099 227 M CB -0.307 32.245 32.600 -0.080 0.000 1.394 227 M HN 0.119 nan 8.290 nan 0.000 0.426 228 L N -0.630 120.446 121.223 -0.244 0.000 2.591 228 L HA 0.190 4.530 4.340 0.000 0.000 0.228 228 L C 1.430 178.203 176.870 -0.162 0.000 1.133 228 L CA 0.925 55.672 54.840 -0.154 0.000 0.880 228 L CB -0.685 41.308 42.059 -0.109 0.000 1.033 228 L HN 0.520 nan 8.230 nan 0.000 0.450 229 G N -1.662 106.987 108.800 -0.251 0.000 2.154 229 G HA2 -0.124 3.836 3.960 0.000 0.000 0.186 229 G HA3 -0.124 3.836 3.960 0.000 0.000 0.186 229 G C 0.490 175.281 174.900 -0.181 0.000 1.000 229 G CA -0.046 44.936 45.100 -0.197 0.000 0.664 229 G HN 0.599 nan 8.290 nan 0.000 0.513 230 A N -0.117 122.559 122.820 -0.239 0.000 2.332 230 A HA 0.612 4.932 4.320 0.000 0.000 0.258 230 A C 1.034 178.458 177.584 -0.267 0.000 1.087 230 A CA 0.555 52.463 52.037 -0.215 0.000 0.802 230 A CB 0.441 19.292 19.000 -0.248 0.000 1.042 230 A HN 0.104 nan 8.150 nan 0.000 0.489 231 D N -0.102 120.157 120.400 -0.235 0.000 2.354 231 D HA 0.325 4.965 4.640 0.000 0.000 0.209 231 D C 0.792 176.708 176.300 -0.639 0.000 1.015 231 D CA 1.625 55.497 54.000 -0.213 0.000 0.867 231 D CB 0.586 41.459 40.800 0.122 0.000 0.933 231 D HN 0.847 nan 8.370 nan 0.000 0.520 232 G N -0.386 107.681 108.800 -1.221 0.000 2.313 232 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 232 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 232 G C -1.566 172.534 174.900 -1.334 0.000 1.356 232 G CA -0.258 43.899 45.100 -1.572 0.000 0.833 232 G HN 0.111 nan 8.290 nan 0.000 0.552 233 V N -2.748 116.727 119.914 -0.732 0.000 2.962 233 V HA 0.900 5.021 4.120 0.000 0.000 0.313 233 V C -1.060 175.012 176.094 -0.036 0.000 1.099 233 V CA -1.337 60.827 62.300 -0.228 0.000 0.971 233 V CB 1.888 33.626 31.823 -0.143 0.000 1.028 233 V HN 0.730 nan 8.190 nan 0.000 0.430 234 F N 1.612 121.592 119.950 0.050 0.000 2.427 234 F HA 0.783 5.310 4.527 0.000 0.000 0.346 234 F C 0.029 175.824 175.800 -0.008 0.000 1.120 234 F CA -0.505 57.516 58.000 0.036 0.000 1.033 234 F CB 2.123 41.140 39.000 0.029 0.000 1.126 234 F HN 0.388 nan 8.300 nan 0.000 0.462 235 V N 3.603 123.600 119.914 0.139 0.000 2.525 235 V HA 0.538 4.658 4.120 0.000 0.000 0.299 235 V C 0.242 176.382 176.094 0.077 0.000 1.034 235 V CA -0.348 61.993 62.300 0.067 0.000 0.863 235 V CB 1.124 32.941 31.823 -0.010 0.000 0.999 235 V HN 0.946 nan 8.190 nan 0.000 0.423 236 G N 2.346 111.194 108.800 0.080 0.000 2.613 236 G HA2 0.045 4.005 3.960 0.000 0.000 0.218 236 G HA3 0.045 4.005 3.960 0.000 0.000 0.218 236 G C 1.351 176.310 174.900 0.099 0.000 1.508 236 G CA 0.995 46.156 45.100 0.101 0.000 0.788 236 G HN 0.579 nan 8.290 nan 0.000 0.603 237 S N 1.201 116.944 115.700 0.071 0.000 2.368 237 S HA -0.020 4.450 4.470 0.000 0.000 0.224 237 S C 2.446 177.067 174.600 0.035 0.000 1.029 237 S CA 1.198 59.438 58.200 0.067 0.000 0.988 237 S CB -0.666 62.561 63.200 0.045 0.000 0.838 237 S HN 0.534 nan 8.310 nan 0.000 0.462 238 G N 1.314 110.117 108.800 0.006 0.000 2.499 238 G HA2 -0.168 3.792 3.960 0.000 0.000 0.221 238 G HA3 -0.168 3.792 3.960 0.000 0.000 0.221 238 G C 1.232 176.090 174.900 -0.070 0.000 1.109 238 G CA 0.763 45.849 45.100 -0.024 0.000 0.749 238 G HN 0.495 nan 8.290 nan 0.000 0.568 239 I N -1.352 119.137 120.570 -0.134 0.000 2.681 239 I HA 0.164 4.334 4.170 0.000 0.000 0.247 239 I C 1.840 177.758 176.117 -0.333 0.000 1.091 239 I CA 0.245 61.361 61.300 -0.307 0.000 1.442 239 I CB 0.015 37.682 38.000 -0.555 0.000 1.219 239 I HN 0.018 nan 8.210 nan 0.000 0.451 240 F N 0.966 120.920 119.950 0.007 0.000 2.661 240 F HA 0.035 4.562 4.527 0.000 0.000 0.298 240 F C 1.882 177.685 175.800 0.005 0.000 1.137 240 F CA 0.643 58.646 58.000 0.006 0.000 1.454 240 F CB -0.253 38.751 39.000 0.006 0.000 1.103 240 F HN -0.149 nan 8.300 nan 0.000 0.577 241 K N 0.511 120.983 120.400 0.121 0.000 2.417 241 K HA 0.161 4.481 4.320 0.000 0.000 0.196 241 K C 0.678 177.304 176.600 0.042 0.000 1.023 241 K CA 0.179 56.513 56.287 0.078 0.000 1.122 241 K CB -0.269 32.265 32.500 0.058 0.000 0.850 241 K HN 0.281 nan 8.250 nan 0.000 0.521 242 S N -0.735 114.980 115.700 0.026 0.000 2.745 242 S HA 0.383 4.853 4.470 0.000 0.000 0.292 242 S C 1.150 175.762 174.600 0.020 0.000 1.133 242 S CA -0.791 57.413 58.200 0.008 0.000 0.998 242 S CB 2.005 65.192 63.200 -0.022 0.000 1.087 242 S HN -0.210 nan 8.310 nan 0.000 0.551 243 K N 0.661 121.068 120.400 0.012 0.000 1.978 243 K HA -0.038 4.283 4.320 0.000 0.000 0.214 243 K C 0.237 176.850 176.600 0.022 0.000 1.049 243 K CA 1.651 57.948 56.287 0.017 0.000 0.939 243 K CB -0.714 31.792 32.500 0.010 0.000 0.721 243 K HN 0.773 nan 8.250 nan 0.000 0.441 244 D N 0.346 120.751 120.400 0.009 0.000 2.479 244 D HA 0.184 4.824 4.640 0.000 0.000 0.247 244 D C -2.089 174.206 176.300 -0.008 0.000 1.119 244 D CA -2.498 51.509 54.000 0.011 0.000 0.922 244 D CB 1.270 42.073 40.800 0.005 0.000 1.014 244 D HN -0.193 nan 8.370 nan 0.000 0.510 245 P HA -0.177 nan 4.420 nan 0.000 0.214 245 P C 1.412 178.654 177.300 -0.097 0.000 1.163 245 P CA 1.135 64.187 63.100 -0.080 0.000 0.889 245 P CB 0.267 32.005 31.700 0.063 0.000 0.790 246 R N -0.146 120.352 120.500 -0.003 0.000 2.091 246 R HA -0.221 4.119 4.340 0.000 0.000 0.238 246 R C 2.180 178.466 176.300 -0.025 0.000 1.136 246 R CA 1.842 57.941 56.100 -0.001 0.000 0.959 246 R CB -0.380 29.940 30.300 0.034 0.000 0.856 246 R HN -0.078 nan 8.270 nan 0.000 0.437 247 K N 0.479 120.867 120.400 -0.021 0.000 2.002 247 K HA -0.156 4.164 4.320 0.000 0.000 0.209 247 K C 1.981 178.558 176.600 -0.038 0.000 1.048 247 K CA 1.930 58.205 56.287 -0.021 0.000 0.930 247 K CB -0.386 32.106 32.500 -0.014 0.000 0.714 247 K HN 0.097 nan 8.250 nan 0.000 0.438 248 M N 0.385 119.950 119.600 -0.058 0.000 2.080 248 M HA -0.081 4.399 4.480 0.000 0.000 0.260 248 M C 1.870 178.115 176.300 -0.091 0.000 1.068 248 M CA 2.107 57.363 55.300 -0.074 0.000 1.109 248 M CB -0.763 31.778 32.600 -0.098 0.000 1.342 248 M HN 0.200 nan 8.290 nan 0.000 0.405 249 A N 0.033 122.776 122.820 -0.128 0.000 1.883 249 A HA -0.238 4.082 4.320 0.000 0.000 0.217 249 A C 2.205 179.750 177.584 -0.066 0.000 1.186 249 A CA 2.226 54.186 52.037 -0.129 0.000 0.624 249 A CB -0.802 18.103 19.000 -0.160 0.000 0.822 249 A HN 0.626 nan 8.150 nan 0.000 0.444 250 K N -0.483 119.893 120.400 -0.040 0.000 2.147 250 K HA -0.075 4.245 4.320 0.000 0.000 0.205 250 K C 2.275 178.873 176.600 -0.004 0.000 1.049 250 K CA 1.049 57.328 56.287 -0.013 0.000 0.936 250 K CB -0.311 32.187 32.500 -0.004 0.000 0.722 250 K HN 0.476 nan 8.250 nan 0.000 0.446 251 A N 1.404 124.216 122.820 -0.013 0.000 1.898 251 A HA -0.141 4.179 4.320 0.000 0.000 0.216 251 A C 2.147 179.733 177.584 0.002 0.000 1.181 251 A CA 1.190 53.226 52.037 -0.001 0.000 0.620 251 A CB -0.289 18.704 19.000 -0.011 0.000 0.819 251 A HN 0.095 nan 8.150 nan 0.000 0.442 252 M N -0.354 119.233 119.600 -0.022 0.000 2.065 252 M HA -0.130 4.350 4.480 0.000 0.000 0.259 252 M C 2.257 178.547 176.300 -0.016 0.000 1.069 252 M CA 1.399 56.682 55.300 -0.028 0.000 1.110 252 M CB -1.477 31.089 32.600 -0.057 0.000 1.328 252 M HN 0.229 nan 8.290 nan 0.000 0.405 253 V N 0.764 120.668 119.914 -0.016 0.000 2.324 253 V HA -0.274 3.846 4.120 0.000 0.000 0.250 253 V C 2.546 178.654 176.094 0.024 0.000 1.060 253 V CA 1.651 63.947 62.300 -0.007 0.000 1.042 253 V CB -0.678 31.144 31.823 -0.001 0.000 0.650 253 V HN 0.425 nan 8.190 nan 0.000 0.450 254 L N -0.513 120.747 121.223 0.061 0.000 2.217 254 L HA -0.037 4.303 4.340 0.000 0.000 0.211 254 L C 2.586 179.556 176.870 0.166 0.000 1.107 254 L CA 1.086 56.014 54.840 0.148 0.000 0.783 254 L CB -0.606 41.547 42.059 0.158 0.000 0.919 254 L HN 0.349 nan 8.230 nan 0.000 0.442 255 A N -0.419 122.461 122.820 0.100 0.000 1.929 255 A HA -0.105 4.215 4.320 0.000 0.000 0.216 255 A C 2.273 179.933 177.584 0.127 0.000 1.176 255 A CA 1.267 53.372 52.037 0.112 0.000 0.628 255 A CB -0.604 18.436 19.000 0.067 0.000 0.816 255 A HN 0.168 nan 8.150 nan 0.000 0.444 256 V N -0.293 119.655 119.914 0.058 0.000 2.515 256 V HA -0.182 3.938 4.120 0.000 0.000 0.250 256 V C 2.644 178.801 176.094 0.106 0.000 1.058 256 V CA 2.369 64.692 62.300 0.039 0.000 1.064 256 V CB -0.950 30.832 31.823 -0.069 0.000 0.675 256 V HN 0.596 nan 8.190 nan 0.000 0.461 257 T N -1.356 113.186 114.554 -0.021 0.000 2.851 257 T HA -0.046 4.304 4.350 0.000 0.000 0.262 257 T C 0.906 175.325 174.700 -0.468 0.000 1.043 257 T CA 1.106 63.050 62.100 -0.261 0.000 1.140 257 T CB -0.190 68.394 68.868 -0.475 0.000 0.872 257 T HN 0.484 nan 8.240 nan 0.000 0.446 258 Y N 1.789 122.094 120.300 0.010 0.000 2.833 258 Y HA 0.227 4.778 4.550 0.000 0.000 0.339 258 Y C 1.330 177.170 175.900 -0.099 0.000 1.032 258 Y CA -1.870 56.167 58.100 -0.106 0.000 1.450 258 Y CB -0.663 37.752 38.460 -0.074 0.000 1.296 258 Y HN 0.419 nan 8.280 nan 0.000 0.535 259 W N 0.059 121.368 121.300 0.016 0.000 2.421 259 W HA -0.116 4.544 4.660 0.000 0.000 0.270 259 W C -0.219 176.311 176.519 0.018 0.000 1.233 259 W CA 1.286 58.634 57.345 0.005 0.000 1.226 259 W CB -0.527 28.912 29.460 -0.036 0.000 1.121 259 W HN 0.359 nan 8.180 nan 0.000 0.579 260 D N -0.429 119.496 120.400 -0.793 0.000 2.388 260 D HA 0.019 4.659 4.640 0.000 0.000 0.221 260 D C -0.104 176.016 176.300 -0.299 0.000 1.133 260 D CA -0.127 53.470 54.000 -0.673 0.000 0.831 260 D CB -0.865 39.186 40.800 -1.248 0.000 0.962 260 D HN -0.061 nan 8.370 nan 0.000 0.502 261 N N 0.859 119.471 118.700 -0.147 0.000 2.696 261 N HA 0.187 4.927 4.740 0.000 0.000 0.246 261 N C -2.051 173.439 175.510 -0.033 0.000 1.057 261 N CA -1.731 51.278 53.050 -0.068 0.000 0.867 261 N CB 1.893 40.372 38.487 -0.013 0.000 1.141 261 N HN -0.200 nan 8.380 nan 0.000 0.517 262 P HA -0.149 nan 4.420 nan 0.000 0.216 262 P C 1.412 178.697 177.300 -0.025 0.000 1.153 262 P CA 1.082 64.173 63.100 -0.015 0.000 0.858 262 P CB 0.427 32.119 31.700 -0.014 0.000 0.789 263 R N -0.039 120.435 120.500 -0.043 0.000 2.080 263 R HA -0.136 4.204 4.340 0.000 0.000 0.236 263 R C 2.176 178.436 176.300 -0.066 0.000 1.137 263 R CA 1.706 57.774 56.100 -0.054 0.000 0.943 263 R CB -0.825 29.434 30.300 -0.068 0.000 0.846 263 R HN 0.141 nan 8.270 nan 0.000 0.431 264 I N 0.739 121.255 120.570 -0.090 0.000 2.315 264 I HA -0.266 3.905 4.170 0.000 0.000 0.248 264 I C 2.252 178.344 176.117 -0.040 0.000 1.117 264 I CA 0.930 62.162 61.300 -0.113 0.000 1.404 264 I CB -0.207 37.655 38.000 -0.231 0.000 1.071 264 I HN 0.269 nan 8.210 nan 0.000 0.419 265 L N 0.107 121.329 121.223 -0.002 0.000 2.079 265 L HA -0.238 4.102 4.340 0.000 0.000 0.210 265 L C 2.591 179.464 176.870 0.006 0.000 1.081 265 L CA 1.061 55.916 54.840 0.025 0.000 0.752 265 L CB -0.478 41.606 42.059 0.041 0.000 0.896 265 L HN 0.310 nan 8.230 nan 0.000 0.433 266 L N 0.137 121.355 121.223 -0.008 0.000 2.093 266 L HA -0.197 4.143 4.340 0.000 0.000 0.208 266 L C 2.517 179.376 176.870 -0.017 0.000 1.085 266 L CA 1.743 56.577 54.840 -0.011 0.000 0.755 266 L CB -0.659 41.391 42.059 -0.015 0.000 0.904 266 L HN 0.126 nan 8.230 nan 0.000 0.435 267 K N 0.387 120.769 120.400 -0.029 0.000 2.002 267 K HA -0.189 4.132 4.320 0.000 0.000 0.209 267 K C 2.070 178.655 176.600 -0.024 0.000 1.048 267 K CA 2.233 58.500 56.287 -0.034 0.000 0.930 267 K CB -0.456 32.011 32.500 -0.056 0.000 0.714 267 K HN 0.635 nan 8.250 nan 0.000 0.438 268 I N -1.723 118.836 120.570 -0.018 0.000 3.176 268 I HA -0.038 4.132 4.170 0.000 0.000 0.275 268 I C 1.098 177.212 176.117 -0.005 0.000 1.298 268 I CA 0.930 62.226 61.300 -0.007 0.000 1.445 268 I CB 0.161 38.166 38.000 0.008 0.000 1.075 268 I HN -0.044 nan 8.210 nan 0.000 0.482 269 S N 0.582 116.279 115.700 -0.005 0.000 2.503 269 S HA 0.062 4.532 4.470 0.000 0.000 0.215 269 S C 1.644 176.240 174.600 -0.007 0.000 1.003 269 S CA -0.103 58.095 58.200 -0.004 0.000 0.910 269 S CB -0.013 63.187 63.200 -0.001 0.000 0.790 269 S HN 0.417 nan 8.310 nan 0.000 0.514 270 E N 1.511 121.705 120.200 -0.010 0.000 2.169 270 E HA -0.160 4.191 4.350 0.000 0.000 0.202 270 E C 0.326 176.921 176.600 -0.009 0.000 1.016 270 E CA 1.362 57.756 56.400 -0.010 0.000 0.817 270 E CB -0.106 29.586 29.700 -0.013 0.000 0.736 270 E HN 0.508 nan 8.360 nan 0.000 0.462 271 D N -1.881 118.514 120.400 -0.009 0.000 2.966 271 D HA 0.222 4.862 4.640 0.000 0.000 0.222 271 D C 0.156 176.450 176.300 -0.009 0.000 1.292 271 D CA -0.392 53.604 54.000 -0.008 0.000 0.907 271 D CB 1.041 41.836 40.800 -0.008 0.000 1.621 271 D HN -0.008 nan 8.370 nan 0.000 0.557 272 I N 0.661 121.225 120.570 -0.010 0.000 4.967 272 I HA 0.659 4.830 4.170 0.000 0.000 0.361 272 I C 0.906 177.015 176.117 -0.014 0.000 1.230 272 I CA -0.099 61.193 61.300 -0.014 0.000 1.420 272 I CB 0.434 38.424 38.000 -0.016 0.000 1.716 272 I HN 0.634 nan 8.210 nan 0.000 0.578 273 G N 2.546 111.340 108.800 -0.009 0.000 2.512 273 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 273 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 273 G C -0.970 173.927 174.900 -0.006 0.000 1.295 273 G CA 0.020 45.116 45.100 -0.006 0.000 0.934 273 G HN 0.458 nan 8.290 nan 0.000 0.554 274 E N 1.422 121.620 120.200 -0.004 0.000 2.092 274 E HA 0.657 5.007 4.350 0.000 0.000 0.271 274 E C -2.191 174.406 176.600 -0.005 0.000 0.919 274 E CA -1.834 54.565 56.400 -0.003 0.000 0.760 274 E CB 1.243 30.944 29.700 0.001 0.000 1.106 274 E HN 0.359 nan 8.360 nan 0.000 0.408 275 P HA 0.038 nan 4.420 nan 0.000 0.270 275 P C -0.136 177.162 177.300 -0.004 0.000 1.223 275 P CA 0.006 63.100 63.100 -0.010 0.000 0.785 275 P CB 0.318 32.011 31.700 -0.011 0.000 0.923 276 M N 0.866 120.464 119.600 -0.002 0.000 2.247 276 M HA 0.059 4.540 4.480 0.000 0.000 0.318 276 M C 1.036 177.338 176.300 0.003 0.000 1.054 276 M CA 0.648 55.951 55.300 0.005 0.000 1.117 276 M CB 0.390 32.995 32.600 0.008 0.000 1.515 276 M HN 0.261 nan 8.290 nan 0.000 0.442 277 R N 1.805 122.308 120.500 0.005 0.000 2.081 277 R HA 0.094 4.435 4.340 0.000 0.000 0.235 277 R C 0.947 177.248 176.300 0.001 0.000 1.131 277 R CA 1.214 57.316 56.100 0.003 0.000 0.960 277 R CB -0.603 29.699 30.300 0.004 0.000 0.856 277 R HN 1.097 nan 8.270 nan 0.000 0.436 278 G N 0.344 109.145 108.800 0.003 0.000 2.758 278 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 278 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 278 G C -1.399 173.502 174.900 0.001 0.000 1.389 278 G CA -0.695 44.405 45.100 0.001 0.000 0.845 278 G HN 0.160 nan 8.290 nan 0.000 0.572 279 L N 1.120 122.343 121.223 -0.000 0.000 2.341 279 L HA 0.916 5.256 4.340 0.000 0.000 0.278 279 L C -0.283 176.585 176.870 -0.003 0.000 1.005 279 L CA -0.221 54.619 54.840 -0.000 0.000 0.818 279 L CB 1.951 44.010 42.059 0.001 0.000 1.259 279 L HN 1.062 nan 8.230 nan 0.000 0.418 280 D N 0.000 120.398 120.400 -0.003 0.000 6.856 280 D HA 0.000 4.640 4.640 0.000 0.000 0.175 280 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 280 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683