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 1ki9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNKLVVVTG VPGVGGTTIT QKAMEKLSEE GINYKMVNFG TVMFEVAQEE DATA SEQUENCE NLVEDRDQMR KLDPDTQKRI QKLAGRKIAE MVKESPVVVD THSTIKTPKG DATA SEQUENCE YLPGLPVWVL NELNPDIIIV VETSGDEILI RRLNDETRNR DLETTAGIEE DATA SEQUENCE HQIMNRAAAM TYGVLTGATV KIIQNKNNLL DYAVEELISV LR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.869 122.263 120.400 -0.009 0.000 2.244 2 K HA 0.426 4.746 4.320 0.000 0.000 0.242 2 K C 0.021 176.606 176.600 -0.024 0.000 1.082 2 K CA 0.265 56.543 56.287 -0.015 0.000 0.841 2 K CB 0.092 32.580 32.500 -0.019 0.000 1.129 2 K HN 0.859 nan 8.250 nan 0.000 0.516 3 N N 0.308 118.983 118.700 -0.042 0.000 2.371 3 N HA -0.152 4.588 4.740 0.000 0.000 0.286 3 N C -1.494 173.991 175.510 -0.042 0.000 1.438 3 N CA 0.097 53.103 53.050 -0.074 0.000 0.640 3 N CB -0.353 38.090 38.487 -0.073 0.000 0.914 3 N HN 0.298 nan 8.380 nan 0.000 0.495 4 K N 1.863 122.248 120.400 -0.026 0.000 2.355 4 K HA 0.337 4.657 4.320 0.000 0.000 0.270 4 K C 0.162 176.815 176.600 0.088 0.000 1.003 4 K CA -0.092 56.225 56.287 0.051 0.000 0.957 4 K CB 0.646 33.218 32.500 0.119 0.000 0.939 4 K HN 0.355 nan 8.250 nan 0.000 0.482 5 L N 3.875 125.151 121.223 0.088 0.000 2.342 5 L HA 0.509 4.849 4.340 0.000 0.000 0.276 5 L C -1.145 175.777 176.870 0.087 0.000 0.997 5 L CA -0.903 53.994 54.840 0.095 0.000 0.838 5 L CB 1.190 43.281 42.059 0.054 0.000 1.224 5 L HN 0.534 nan 8.230 nan 0.000 0.416 6 V N 3.771 123.749 119.914 0.106 0.000 2.864 6 V HA 0.767 4.887 4.120 0.000 0.000 0.314 6 V C -0.960 175.149 176.094 0.026 0.000 1.073 6 V CA -0.768 61.562 62.300 0.051 0.000 0.956 6 V CB 2.021 33.861 31.823 0.029 0.000 1.023 6 V HN 0.560 nan 8.190 nan 0.000 0.435 7 V N 3.916 123.831 119.914 0.003 0.000 2.487 7 V HA 0.752 4.872 4.120 0.000 0.000 0.298 7 V C -0.670 175.417 176.094 -0.011 0.000 1.028 7 V CA -0.309 61.986 62.300 -0.008 0.000 0.860 7 V CB 1.751 33.552 31.823 -0.037 0.000 0.991 7 V HN 0.931 nan 8.190 nan 0.000 0.427 8 V N 7.078 126.979 119.914 -0.022 0.000 2.333 8 V HA 0.552 4.672 4.120 0.000 0.000 0.274 8 V C 0.687 176.762 176.094 -0.032 0.000 1.028 8 V CA 0.375 62.656 62.300 -0.031 0.000 0.851 8 V CB 1.247 33.041 31.823 -0.048 0.000 1.000 8 V HN 1.133 nan 8.190 nan 0.000 0.456 9 T N 1.767 116.310 114.554 -0.019 0.000 2.949 9 T HA 0.980 5.330 4.350 0.000 0.000 0.287 9 T C 0.003 174.687 174.700 -0.026 0.000 1.034 9 T CA -0.308 61.782 62.100 -0.017 0.000 1.018 9 T CB 2.264 71.156 68.868 0.039 0.000 1.135 9 T HN 1.215 nan 8.240 nan 0.000 0.532 10 G N -0.403 108.385 108.800 -0.019 0.000 2.325 10 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 10 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 10 G C -0.864 174.025 174.900 -0.019 0.000 1.448 10 G CA -0.323 44.754 45.100 -0.038 0.000 0.838 10 G HN 1.606 nan 8.290 nan 0.000 0.579 11 V N -1.440 118.424 119.914 -0.083 0.000 2.649 11 V HA 0.672 4.792 4.120 0.000 0.000 0.292 11 V C -2.209 173.910 176.094 0.042 0.000 1.055 11 V CA -2.150 60.098 62.300 -0.087 0.000 1.023 11 V CB 1.104 32.796 31.823 -0.219 0.000 0.992 11 V HN 0.512 nan 8.190 nan 0.000 0.480 12 P HA 0.255 nan 4.420 nan 0.000 0.253 12 P C 0.949 178.287 177.300 0.064 0.000 1.170 12 P CA 1.778 64.951 63.100 0.121 0.000 0.806 12 P CB 0.158 31.952 31.700 0.156 0.000 0.775 13 G N 1.923 110.746 108.800 0.039 0.000 2.545 13 G HA2 -0.251 3.709 3.960 0.000 0.000 0.195 13 G HA3 -0.251 3.709 3.960 0.000 0.000 0.195 13 G C 0.826 175.732 174.900 0.010 0.000 1.009 13 G CA 0.084 45.199 45.100 0.024 0.000 0.703 13 G HN 0.434 nan 8.290 nan 0.000 0.479 14 V N -0.135 119.780 119.914 0.002 0.000 2.970 14 V HA 0.437 4.557 4.120 0.000 0.000 0.260 14 V C 1.956 178.046 176.094 -0.007 0.000 1.100 14 V CA 1.244 63.540 62.300 -0.008 0.000 1.122 14 V CB -1.011 30.800 31.823 -0.021 0.000 0.721 14 V HN 2.269 nan 8.190 nan 0.000 0.483 15 G N 0.229 109.026 108.800 -0.005 0.000 2.353 15 G HA2 -0.133 3.827 3.960 0.000 0.000 0.294 15 G HA3 -0.133 3.827 3.960 0.000 0.000 0.294 15 G C 0.730 175.621 174.900 -0.015 0.000 1.077 15 G CA 0.421 45.517 45.100 -0.007 0.000 1.098 15 G HN 1.039 nan 8.290 nan 0.000 0.511 16 G N -0.036 108.750 108.800 -0.023 0.000 2.394 16 G HA2 0.049 4.010 3.960 0.000 0.000 0.215 16 G HA3 0.049 4.010 3.960 0.000 0.000 0.215 16 G C 1.947 176.826 174.900 -0.034 0.000 1.165 16 G CA 1.961 47.042 45.100 -0.032 0.000 0.784 16 G HN 1.446 nan 8.290 nan 0.000 0.535 17 T N -0.911 113.624 114.554 -0.032 0.000 2.746 17 T HA -0.148 4.202 4.350 0.000 0.000 0.267 17 T C 2.304 176.991 174.700 -0.021 0.000 1.039 17 T CA 2.163 64.246 62.100 -0.027 0.000 1.142 17 T CB -0.939 67.916 68.868 -0.022 0.000 0.866 17 T HN 0.152 nan 8.240 nan 0.000 0.444 18 T N 3.590 118.134 114.554 -0.016 0.000 2.580 18 T HA -0.067 4.283 4.350 0.000 0.000 0.265 18 T C 1.999 176.689 174.700 -0.016 0.000 1.063 18 T CA 1.997 64.090 62.100 -0.011 0.000 1.170 18 T CB -0.673 68.191 68.868 -0.006 0.000 0.863 18 T HN 0.740 nan 8.240 nan 0.000 0.418 19 I N 0.252 120.811 120.570 -0.019 0.000 2.454 19 I HA -0.119 4.051 4.170 0.000 0.000 0.254 19 I C 2.268 178.363 176.117 -0.038 0.000 1.156 19 I CA 1.232 62.518 61.300 -0.023 0.000 1.433 19 I CB -1.193 36.795 38.000 -0.020 0.000 1.082 19 I HN 0.119 nan 8.210 nan 0.000 0.432 20 T N 0.691 115.218 114.554 -0.044 0.000 2.701 20 T HA -0.147 4.203 4.350 0.000 0.000 0.263 20 T C 1.963 176.631 174.700 -0.053 0.000 1.040 20 T CA 1.442 63.504 62.100 -0.064 0.000 1.147 20 T CB -0.243 68.588 68.868 -0.061 0.000 0.865 20 T HN 0.382 nan 8.240 nan 0.000 0.426 21 Q N 1.047 120.829 119.800 -0.031 0.000 2.045 21 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 21 Q C 2.456 178.446 176.000 -0.017 0.000 0.991 21 Q CA 1.358 57.151 55.803 -0.017 0.000 0.851 21 Q CB -0.302 28.432 28.738 -0.008 0.000 0.911 21 Q HN 0.384 nan 8.270 nan 0.000 0.418 22 K N 0.128 120.516 120.400 -0.019 0.000 2.147 22 K HA -0.061 4.259 4.320 0.000 0.000 0.205 22 K C 1.930 178.516 176.600 -0.024 0.000 1.049 22 K CA 1.041 57.318 56.287 -0.018 0.000 0.936 22 K CB -0.290 32.199 32.500 -0.018 0.000 0.722 22 K HN 0.189 nan 8.250 nan 0.000 0.446 23 A N 1.276 124.073 122.820 -0.038 0.000 1.872 23 A HA -0.090 4.230 4.320 0.000 0.000 0.214 23 A C 2.299 179.860 177.584 -0.039 0.000 1.187 23 A CA 1.222 53.229 52.037 -0.050 0.000 0.614 23 A CB -0.356 18.595 19.000 -0.082 0.000 0.826 23 A HN 0.151 nan 8.150 nan 0.000 0.442 24 M N -1.007 118.569 119.600 -0.039 0.000 2.065 24 M HA -0.204 4.276 4.480 0.000 0.000 0.259 24 M C 2.215 178.531 176.300 0.028 0.000 1.069 24 M CA 2.145 57.450 55.300 0.008 0.000 1.110 24 M CB -0.541 32.072 32.600 0.022 0.000 1.328 24 M HN 0.650 nan 8.290 nan 0.000 0.405 25 E N 0.845 121.053 120.200 0.012 0.000 2.045 25 E HA -0.330 4.020 4.350 0.000 0.000 0.212 25 E C 1.905 178.512 176.600 0.010 0.000 1.039 25 E CA 2.208 58.614 56.400 0.011 0.000 0.860 25 E CB -0.046 29.655 29.700 0.002 0.000 0.776 25 E HN 0.140 nan 8.360 nan 0.000 0.467 26 K N 0.467 120.868 120.400 0.001 0.000 2.097 26 K HA -0.109 4.211 4.320 0.000 0.000 0.206 26 K C 2.098 178.704 176.600 0.010 0.000 1.049 26 K CA 1.196 57.483 56.287 -0.002 0.000 0.933 26 K CB -0.421 32.071 32.500 -0.014 0.000 0.717 26 K HN 0.252 nan 8.250 nan 0.000 0.442 27 L N 0.046 121.282 121.223 0.021 0.000 2.093 27 L HA -0.132 4.208 4.340 0.000 0.000 0.208 27 L C 2.387 179.289 176.870 0.052 0.000 1.085 27 L CA 1.426 56.294 54.840 0.046 0.000 0.755 27 L CB -0.540 41.568 42.059 0.082 0.000 0.904 27 L HN 0.289 nan 8.230 nan 0.000 0.435 28 S N -0.235 115.495 115.700 0.051 0.000 2.420 28 S HA -0.258 4.212 4.470 0.000 0.000 0.237 28 S C 1.739 176.355 174.600 0.025 0.000 1.023 28 S CA 1.536 59.761 58.200 0.041 0.000 0.991 28 S CB -0.216 63.005 63.200 0.036 0.000 0.792 28 S HN 0.455 nan 8.310 nan 0.000 0.488 29 E N 0.555 120.767 120.200 0.019 0.000 2.267 29 E HA -0.164 4.186 4.350 0.000 0.000 0.197 29 E C 1.245 177.851 176.600 0.011 0.000 0.998 29 E CA 1.271 57.678 56.400 0.011 0.000 0.830 29 E CB -0.060 29.644 29.700 0.006 0.000 0.751 29 E HN 0.847 nan 8.360 nan 0.000 0.491 30 E N -0.690 119.520 120.200 0.017 0.000 2.651 30 E HA 0.233 4.583 4.350 0.000 0.000 0.213 30 E C 0.697 177.306 176.600 0.015 0.000 1.028 30 E CA 0.225 56.633 56.400 0.015 0.000 1.183 30 E CB 0.480 30.190 29.700 0.017 0.000 1.188 30 E HN 0.145 nan 8.360 nan 0.000 0.444 31 G N 1.438 110.246 108.800 0.013 0.000 2.196 31 G HA2 -0.317 3.643 3.960 0.000 0.000 0.268 31 G HA3 -0.317 3.643 3.960 0.000 0.000 0.268 31 G C 0.227 175.130 174.900 0.005 0.000 0.975 31 G CA 0.474 45.578 45.100 0.007 0.000 0.648 31 G HN 0.483 nan 8.290 nan 0.000 0.538 32 I N 0.944 121.527 120.570 0.022 0.000 2.312 32 I HA 0.268 4.438 4.170 0.000 0.000 0.291 32 I C -0.110 176.034 176.117 0.046 0.000 1.031 32 I CA -0.387 60.926 61.300 0.022 0.000 1.293 32 I CB 1.052 39.097 38.000 0.074 0.000 1.403 32 I HN 0.086 nan 8.210 nan 0.000 0.484 33 N N 5.805 124.499 118.700 -0.010 0.000 2.776 33 N HA 0.284 5.024 4.740 0.000 0.000 0.245 33 N C -1.032 174.475 175.510 -0.004 0.000 1.121 33 N CA -0.546 52.517 53.050 0.022 0.000 0.852 33 N CB 0.707 39.197 38.487 0.005 0.000 1.142 33 N HN 0.375 nan 8.380 nan 0.000 0.514 34 Y N 1.282 121.584 120.300 0.003 0.000 2.457 34 Y HA 0.020 4.570 4.550 0.000 0.000 0.341 34 Y C 0.985 176.889 175.900 0.007 0.000 1.240 34 Y CA 0.340 58.443 58.100 0.005 0.000 1.437 34 Y CB 0.683 39.146 38.460 0.005 0.000 1.328 34 Y HN 0.200 nan 8.280 nan 0.000 0.588 35 K N 4.893 125.390 120.400 0.160 0.000 2.334 35 K HA 0.339 4.659 4.320 0.000 0.000 0.265 35 K C -0.907 175.767 176.600 0.123 0.000 1.039 35 K CA -0.525 55.823 56.287 0.102 0.000 0.920 35 K CB 0.511 33.042 32.500 0.052 0.000 1.160 35 K HN 0.747 nan 8.250 nan 0.000 0.451 36 M N 4.800 124.458 119.600 0.097 0.000 2.211 36 M HA 0.266 4.746 4.480 0.000 0.000 0.356 36 M C -1.402 174.936 176.300 0.063 0.000 1.216 36 M CA -0.343 55.003 55.300 0.075 0.000 1.134 36 M CB 1.048 33.677 32.600 0.049 0.000 1.564 36 M HN 0.389 nan 8.290 nan 0.000 0.463 37 V N 4.449 124.403 119.914 0.066 0.000 2.971 37 V HA 0.410 4.530 4.120 0.000 0.000 0.309 37 V C -0.856 175.283 176.094 0.075 0.000 1.130 37 V CA -1.073 61.267 62.300 0.066 0.000 0.964 37 V CB 2.423 34.288 31.823 0.071 0.000 1.029 37 V HN 0.886 nan 8.190 nan 0.000 0.427 38 N N 2.262 121.006 118.700 0.073 0.000 2.444 38 N HA 0.224 4.964 4.740 0.000 0.000 0.262 38 N C 0.650 176.230 175.510 0.117 0.000 0.974 38 N CA -0.346 52.757 53.050 0.088 0.000 0.933 38 N CB 1.293 39.817 38.487 0.061 0.000 1.137 38 N HN 0.694 nan 8.380 nan 0.000 0.498 39 F N 3.932 123.899 119.950 0.027 0.000 2.087 39 F HA -0.162 4.365 4.527 0.000 0.000 0.299 39 F C 2.103 177.941 175.800 0.063 0.000 1.100 39 F CA 2.347 60.370 58.000 0.038 0.000 1.226 39 F CB -0.158 38.857 39.000 0.025 0.000 0.983 39 F HN 0.642 nan 8.300 nan 0.000 0.479 40 G N -1.337 107.533 108.800 0.117 0.000 2.450 40 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 40 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 40 G C 1.581 176.483 174.900 0.004 0.000 1.130 40 G CA 1.368 46.496 45.100 0.046 0.000 0.760 40 G HN 0.405 nan 8.290 nan 0.000 0.557 41 T N 0.832 115.407 114.554 0.034 0.000 2.777 41 T HA -0.101 4.249 4.350 0.000 0.000 0.266 41 T C 2.578 177.318 174.700 0.068 0.000 1.040 41 T CA 1.194 63.359 62.100 0.108 0.000 1.141 41 T CB -0.250 68.677 68.868 0.100 0.000 0.868 41 T HN 0.086 nan 8.240 nan 0.000 0.444 42 V N 1.634 121.502 119.914 -0.076 0.000 2.332 42 V HA -0.226 3.894 4.120 0.000 0.000 0.248 42 V C 2.486 178.481 176.094 -0.166 0.000 1.055 42 V CA 1.749 63.965 62.300 -0.140 0.000 1.038 42 V CB -0.686 31.004 31.823 -0.222 0.000 0.651 42 V HN 0.476 nan 8.190 nan 0.000 0.450 43 M N -0.974 118.475 119.600 -0.251 0.000 2.108 43 M HA -0.198 4.282 4.480 0.000 0.000 0.261 43 M C 2.147 178.451 176.300 0.007 0.000 1.066 43 M CA 2.162 57.369 55.300 -0.155 0.000 1.107 43 M CB -0.548 31.958 32.600 -0.156 0.000 1.356 43 M HN 0.447 nan 8.290 nan 0.000 0.406 44 F N 1.585 121.477 119.950 -0.097 0.000 2.134 44 F HA -0.190 4.337 4.527 0.000 0.000 0.299 44 F C 2.021 177.792 175.800 -0.048 0.000 1.097 44 F CA 1.778 59.746 58.000 -0.054 0.000 1.264 44 F CB -0.438 38.539 39.000 -0.039 0.000 1.001 44 F HN 0.174 nan 8.300 nan 0.000 0.479 45 E N -0.265 119.794 120.200 -0.235 0.000 2.150 45 E HA -0.124 4.226 4.350 0.000 0.000 0.193 45 E C 2.307 178.780 176.600 -0.211 0.000 0.985 45 E CA 1.383 57.586 56.400 -0.327 0.000 0.814 45 E CB -0.332 29.257 29.700 -0.186 0.000 0.752 45 E HN 0.340 nan 8.360 nan 0.000 0.466 46 V N 1.429 121.263 119.914 -0.133 0.000 2.548 46 V HA -0.174 3.946 4.120 0.000 0.000 0.249 46 V C 2.305 178.352 176.094 -0.079 0.000 1.055 46 V CA 1.503 63.749 62.300 -0.091 0.000 1.065 46 V CB -0.526 31.256 31.823 -0.068 0.000 0.681 46 V HN 0.274 nan 8.190 nan 0.000 0.462 47 A N -0.211 122.565 122.820 -0.073 0.000 1.858 47 A HA -0.280 4.040 4.320 0.000 0.000 0.216 47 A C 2.198 179.739 177.584 -0.072 0.000 1.190 47 A CA 1.932 53.947 52.037 -0.036 0.000 0.617 47 A CB -0.475 18.547 19.000 0.037 0.000 0.827 47 A HN 0.593 nan 8.150 nan 0.000 0.443 48 Q N -0.922 118.783 119.800 -0.159 0.000 2.084 48 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 48 Q C 2.134 178.067 176.000 -0.112 0.000 0.978 48 Q CA 1.582 57.288 55.803 -0.162 0.000 0.844 48 Q CB -0.195 28.365 28.738 -0.297 0.000 0.898 48 Q HN 0.845 nan 8.270 nan 0.000 0.426 49 E N 0.664 120.796 120.200 -0.114 0.000 2.150 49 E HA -0.176 4.174 4.350 0.000 0.000 0.193 49 E C 1.302 177.870 176.600 -0.054 0.000 0.985 49 E CA 0.667 57.019 56.400 -0.079 0.000 0.814 49 E CB 0.278 29.932 29.700 -0.077 0.000 0.752 49 E HN 0.233 nan 8.360 nan 0.000 0.466 50 E N 0.868 121.038 120.200 -0.049 0.000 2.489 50 E HA -0.012 4.338 4.350 0.000 0.000 0.193 50 E C -0.402 176.182 176.600 -0.027 0.000 1.057 50 E CA -0.004 56.376 56.400 -0.032 0.000 0.866 50 E CB 0.016 29.701 29.700 -0.026 0.000 0.916 50 E HN 0.256 nan 8.360 nan 0.000 0.500 51 N N 0.368 119.048 118.700 -0.033 0.000 2.568 51 N HA -0.204 4.536 4.740 0.000 0.000 0.277 51 N C 0.229 175.731 175.510 -0.013 0.000 1.200 51 N CA 0.523 53.559 53.050 -0.024 0.000 0.702 51 N CB -1.176 37.300 38.487 -0.019 0.000 0.889 51 N HN 0.243 nan 8.380 nan 0.000 0.546 52 L N -1.084 120.135 121.223 -0.008 0.000 3.679 52 L HA 0.207 4.547 4.340 0.000 0.000 0.342 52 L C 0.549 177.436 176.870 0.028 0.000 1.170 52 L CA -0.107 54.738 54.840 0.009 0.000 1.221 52 L CB 0.818 42.882 42.059 0.009 0.000 1.654 52 L HN 0.291 nan 8.230 nan 0.000 0.628 53 V N -4.420 115.515 119.914 0.035 0.000 3.130 53 V HA 0.543 4.663 4.120 0.000 0.000 0.308 53 V C -0.633 175.508 176.094 0.079 0.000 1.413 53 V CA -0.538 61.809 62.300 0.079 0.000 1.053 53 V CB 2.407 34.328 31.823 0.163 0.000 1.075 53 V HN 0.116 nan 8.190 nan 0.000 0.465 54 E N 0.073 120.356 120.200 0.138 0.000 2.671 54 E HA 0.218 4.568 4.350 0.000 0.000 0.204 54 E C -1.185 175.552 176.600 0.228 0.000 0.940 54 E CA 0.491 56.969 56.400 0.130 0.000 1.328 54 E CB 0.826 30.569 29.700 0.071 0.000 1.214 54 E HN 1.013 nan 8.360 nan 0.000 0.624 55 D N -0.805 119.770 120.400 0.291 0.000 2.720 55 D HA 0.090 4.730 4.640 0.000 0.000 0.239 55 D C 0.097 176.383 176.300 -0.023 0.000 1.218 55 D CA -0.647 53.458 54.000 0.175 0.000 0.748 55 D CB 0.601 41.434 40.800 0.055 0.000 1.387 55 D HN -0.163 nan 8.370 nan 0.000 0.438 56 R N -0.026 120.207 120.500 -0.445 0.000 2.417 56 R HA -0.085 4.255 4.340 0.000 0.000 0.220 56 R C 0.383 176.580 176.300 -0.171 0.000 1.128 56 R CA 1.152 56.969 56.100 -0.472 0.000 1.048 56 R CB -0.173 29.790 30.300 -0.562 0.000 0.835 56 R HN 0.390 nan 8.270 nan 0.000 0.483 57 D N -0.221 120.128 120.400 -0.086 0.000 2.367 57 D HA -0.036 4.604 4.640 0.000 0.000 0.207 57 D C 1.147 177.444 176.300 -0.004 0.000 1.034 57 D CA 0.520 54.497 54.000 -0.038 0.000 0.861 57 D CB 0.333 41.116 40.800 -0.029 0.000 0.943 57 D HN 0.335 nan 8.370 nan 0.000 0.515 58 Q N -0.240 119.572 119.800 0.019 0.000 2.403 58 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 58 Q C 1.835 177.862 176.000 0.045 0.000 0.932 58 Q CA 0.161 55.986 55.803 0.037 0.000 0.945 58 Q CB 0.458 29.230 28.738 0.057 0.000 1.045 58 Q HN 0.199 nan 8.270 nan 0.000 0.511 59 M N -0.129 119.496 119.600 0.042 0.000 2.248 59 M HA -0.024 4.456 4.480 0.000 0.000 0.265 59 M C 1.830 178.153 176.300 0.038 0.000 1.079 59 M CA 1.353 56.684 55.300 0.052 0.000 1.150 59 M CB -0.304 32.327 32.600 0.052 0.000 1.366 59 M HN 0.177 nan 8.290 nan 0.000 0.433 60 R N 0.878 121.392 120.500 0.023 0.000 2.096 60 R HA -0.108 4.232 4.340 0.000 0.000 0.235 60 R C 1.748 178.061 176.300 0.022 0.000 1.127 60 R CA 1.113 57.226 56.100 0.022 0.000 0.968 60 R CB -0.393 29.913 30.300 0.010 0.000 0.861 60 R HN 0.385 nan 8.270 nan 0.000 0.440 61 K N 0.581 120.993 120.400 0.019 0.000 2.444 61 K HA 0.119 4.439 4.320 0.000 0.000 0.193 61 K C 0.431 177.042 176.600 0.019 0.000 1.024 61 K CA -0.092 56.205 56.287 0.016 0.000 1.077 61 K CB 0.220 32.728 32.500 0.013 0.000 0.833 61 K HN 0.021 nan 8.250 nan 0.000 0.517 62 L N 2.739 123.977 121.223 0.026 0.000 2.453 62 L HA 0.032 4.372 4.340 0.000 0.000 0.272 62 L C 0.031 176.913 176.870 0.020 0.000 1.182 62 L CA 0.463 55.318 54.840 0.025 0.000 0.858 62 L CB 0.229 42.309 42.059 0.035 0.000 1.120 62 L HN 0.215 nan 8.230 nan 0.000 0.474 63 D N 6.470 126.877 120.400 0.013 0.000 2.703 63 D HA -0.074 4.566 4.640 0.000 0.000 0.225 63 D C -1.397 174.908 176.300 0.007 0.000 1.119 63 D CA -0.356 53.647 54.000 0.006 0.000 0.845 63 D CB 0.945 41.744 40.800 -0.002 0.000 1.182 63 D HN 0.420 nan 8.370 nan 0.000 0.493 64 P HA -0.137 nan 4.420 nan 0.000 0.216 64 P C 0.787 178.078 177.300 -0.016 0.000 1.153 64 P CA 1.147 64.252 63.100 0.008 0.000 0.844 64 P CB 0.181 31.887 31.700 0.009 0.000 0.787 65 D N 0.411 120.791 120.400 -0.033 0.000 2.077 65 D HA -0.152 4.489 4.640 0.000 0.000 0.193 65 D C 2.000 178.254 176.300 -0.075 0.000 0.989 65 D CA 2.756 56.716 54.000 -0.068 0.000 0.831 65 D CB -0.661 40.104 40.800 -0.059 0.000 0.979 65 D HN 0.119 nan 8.370 nan 0.000 0.449 66 T N -1.907 112.620 114.554 -0.046 0.000 2.946 66 T HA -0.213 4.137 4.350 0.000 0.000 0.271 66 T C 1.803 176.490 174.700 -0.022 0.000 1.104 66 T CA 1.221 63.298 62.100 -0.038 0.000 1.114 66 T CB -0.431 68.425 68.868 -0.020 0.000 0.867 66 T HN 0.242 nan 8.240 nan 0.000 0.513 67 Q N 0.735 120.531 119.800 -0.007 0.000 2.369 67 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 67 Q C 2.306 178.336 176.000 0.050 0.000 0.963 67 Q CA 0.890 56.713 55.803 0.034 0.000 0.894 67 Q CB -0.073 28.698 28.738 0.056 0.000 0.965 67 Q HN 0.676 nan 8.270 nan 0.000 0.475 68 K N 0.162 120.535 120.400 -0.044 0.000 2.076 68 K HA -0.144 4.176 4.320 0.000 0.000 0.204 68 K C 2.100 178.640 176.600 -0.101 0.000 1.051 68 K CA 0.773 56.965 56.287 -0.158 0.000 0.949 68 K CB -0.012 32.165 32.500 -0.537 0.000 0.726 68 K HN 0.030 nan 8.250 nan 0.000 0.443 69 R N 0.980 121.427 120.500 -0.088 0.000 2.083 69 R HA -0.095 4.245 4.340 0.000 0.000 0.237 69 R C 2.168 178.481 176.300 0.023 0.000 1.137 69 R CA 1.749 57.826 56.100 -0.039 0.000 0.951 69 R CB -0.345 29.930 30.300 -0.041 0.000 0.851 69 R HN 0.229 nan 8.270 nan 0.000 0.434 70 I N 0.840 121.428 120.570 0.030 0.000 2.264 70 I HA -0.323 3.847 4.170 0.000 0.000 0.248 70 I C 2.377 178.539 176.117 0.075 0.000 1.111 70 I CA 1.498 62.820 61.300 0.036 0.000 1.382 70 I CB -0.332 37.687 38.000 0.032 0.000 1.060 70 I HN 0.407 nan 8.210 nan 0.000 0.418 71 Q N 0.548 120.451 119.800 0.172 0.000 2.083 71 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 71 Q C 2.240 178.444 176.000 0.339 0.000 0.969 71 Q CA 1.180 57.186 55.803 0.339 0.000 0.838 71 Q CB -0.036 29.023 28.738 0.535 0.000 0.900 71 Q HN 0.471 nan 8.270 nan 0.000 0.436 72 K N 0.332 120.889 120.400 0.262 0.000 2.002 72 K HA -0.158 4.162 4.320 0.000 0.000 0.209 72 K C 2.026 178.712 176.600 0.143 0.000 1.048 72 K CA 1.044 57.461 56.287 0.216 0.000 0.930 72 K CB -0.106 32.476 32.500 0.136 0.000 0.714 72 K HN 0.049 nan 8.250 nan 0.000 0.438 73 L N 0.792 122.068 121.223 0.088 0.000 2.083 73 L HA -0.165 4.175 4.340 0.000 0.000 0.209 73 L C 2.373 179.268 176.870 0.042 0.000 1.083 73 L CA 1.714 56.583 54.840 0.049 0.000 0.752 73 L CB -0.821 41.248 42.059 0.017 0.000 0.899 73 L HN 0.167 nan 8.230 nan 0.000 0.433 74 A N -0.552 122.285 122.820 0.029 0.000 1.972 74 A HA -0.071 4.249 4.320 0.000 0.000 0.219 74 A C 2.404 180.052 177.584 0.107 0.000 1.169 74 A CA 1.577 53.582 52.037 -0.054 0.000 0.635 74 A CB -1.176 17.622 19.000 -0.337 0.000 0.810 74 A HN 0.438 nan 8.150 nan 0.000 0.446 75 G N -0.626 108.315 108.800 0.235 0.000 2.430 75 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 75 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 75 G C 1.657 176.637 174.900 0.133 0.000 1.146 75 G CA 0.872 46.123 45.100 0.251 0.000 0.793 75 G HN 0.595 nan 8.290 nan 0.000 0.537 76 R N 0.308 120.866 120.500 0.098 0.000 2.062 76 R HA 0.011 4.351 4.340 0.000 0.000 0.231 76 R C 2.443 178.771 176.300 0.047 0.000 1.136 76 R CA 1.442 57.579 56.100 0.062 0.000 0.948 76 R CB -0.232 30.097 30.300 0.048 0.000 0.845 76 R HN 0.084 nan 8.270 nan 0.000 0.430 77 K N 0.731 121.153 120.400 0.037 0.000 2.034 77 K HA -0.142 4.178 4.320 0.000 0.000 0.214 77 K C 1.901 178.520 176.600 0.031 0.000 1.051 77 K CA 2.097 58.396 56.287 0.020 0.000 0.931 77 K CB -0.414 32.085 32.500 -0.001 0.000 0.715 77 K HN 0.284 nan 8.250 nan 0.000 0.446 78 I N 0.021 120.624 120.570 0.056 0.000 2.226 78 I HA -0.277 3.893 4.170 0.000 0.000 0.245 78 I C 2.239 178.388 176.117 0.053 0.000 1.100 78 I CA 1.184 62.524 61.300 0.067 0.000 1.374 78 I CB -0.443 37.627 38.000 0.118 0.000 1.057 78 I HN 0.139 nan 8.210 nan 0.000 0.413 79 A N 0.795 123.647 122.820 0.054 0.000 1.908 79 A HA -0.248 4.072 4.320 0.000 0.000 0.218 79 A C 2.196 179.796 177.584 0.026 0.000 1.181 79 A CA 1.903 53.963 52.037 0.038 0.000 0.627 79 A CB -0.628 18.395 19.000 0.038 0.000 0.818 79 A HN 0.490 nan 8.150 nan 0.000 0.445 80 E N -0.734 119.480 120.200 0.023 0.000 2.204 80 E HA -0.106 4.244 4.350 0.000 0.000 0.194 80 E C 2.006 178.611 176.600 0.009 0.000 0.989 80 E CA 1.001 57.409 56.400 0.013 0.000 0.824 80 E CB -0.248 29.458 29.700 0.011 0.000 0.756 80 E HN 0.651 nan 8.360 nan 0.000 0.477 81 M N 0.742 120.351 119.600 0.014 0.000 2.159 81 M HA -0.129 4.351 4.480 0.000 0.000 0.263 81 M C 2.433 178.735 176.300 0.002 0.000 1.063 81 M CA 1.115 56.421 55.300 0.011 0.000 1.110 81 M CB -0.271 32.342 32.600 0.021 0.000 1.374 81 M HN 0.138 nan 8.290 nan 0.000 0.411 82 V N -2.336 117.581 119.914 0.005 0.000 3.241 82 V HA -0.132 3.988 4.120 0.000 0.000 0.269 82 V C 1.621 177.704 176.094 -0.018 0.000 1.151 82 V CA 1.288 63.583 62.300 -0.009 0.000 1.158 82 V CB -1.099 30.724 31.823 0.001 0.000 0.764 82 V HN 0.399 nan 8.190 nan 0.000 0.508 83 K N 1.535 121.929 120.400 -0.011 0.000 2.217 83 K HA -0.044 4.276 4.320 0.000 0.000 0.202 83 K C 1.936 178.524 176.600 -0.019 0.000 1.051 83 K CA 1.593 57.872 56.287 -0.013 0.000 0.952 83 K CB -0.006 32.490 32.500 -0.006 0.000 0.736 83 K HN 0.861 nan 8.250 nan 0.000 0.453 84 E N -0.254 119.933 120.200 -0.021 0.000 2.526 84 E HA 0.097 4.447 4.350 0.000 0.000 0.208 84 E C -0.104 176.472 176.600 -0.039 0.000 0.997 84 E CA -0.213 56.171 56.400 -0.025 0.000 0.961 84 E CB 0.923 30.613 29.700 -0.017 0.000 1.030 84 E HN -0.013 nan 8.360 nan 0.000 0.483 85 S N 0.988 116.657 115.700 -0.053 0.000 2.680 85 S HA 0.210 4.680 4.470 0.000 0.000 0.284 85 S C -3.033 171.490 174.600 -0.129 0.000 1.055 85 S CA -1.099 57.047 58.200 -0.090 0.000 0.849 85 S CB 1.503 64.662 63.200 -0.068 0.000 1.068 85 S HN -0.056 nan 8.310 nan 0.000 0.453 86 P HA 0.380 nan 4.420 nan 0.000 0.271 86 P C -0.873 176.298 177.300 -0.216 0.000 1.216 86 P CA -0.270 62.600 63.100 -0.384 0.000 0.776 86 P CB 0.700 31.839 31.700 -0.935 0.000 0.881 87 V N 3.497 123.431 119.914 0.033 0.000 2.769 87 V HA 0.393 4.513 4.120 0.000 0.000 0.312 87 V C 0.170 176.438 176.094 0.290 0.000 1.061 87 V CA -0.845 61.560 62.300 0.176 0.000 0.931 87 V CB 2.408 34.287 31.823 0.092 0.000 1.010 87 V HN 0.255 nan 8.190 nan 0.000 0.433 88 V N 3.824 123.879 119.914 0.235 0.000 2.409 88 V HA 0.439 4.559 4.120 0.000 0.000 0.291 88 V C -0.319 175.824 176.094 0.082 0.000 1.020 88 V CA -0.608 61.761 62.300 0.115 0.000 0.848 88 V CB 1.861 33.694 31.823 0.018 0.000 0.990 88 V HN 0.618 nan 8.190 nan 0.000 0.430 89 V N 3.724 123.677 119.914 0.064 0.000 2.350 89 V HA 0.287 4.407 4.120 0.000 0.000 0.276 89 V C -0.112 176.009 176.094 0.044 0.000 1.028 89 V CA -0.423 61.923 62.300 0.076 0.000 0.860 89 V CB 1.566 33.444 31.823 0.092 0.000 0.990 89 V HN 0.982 nan 8.190 nan 0.000 0.453 90 D N 4.056 124.483 120.400 0.045 0.000 2.339 90 D HA 0.488 5.128 4.640 0.000 0.000 0.241 90 D C -0.017 176.289 176.300 0.010 0.000 1.183 90 D CA 0.361 54.364 54.000 0.005 0.000 0.859 90 D CB 1.170 41.968 40.800 -0.005 0.000 1.067 90 D HN 0.628 nan 8.370 nan 0.000 0.484 91 T N 2.342 116.877 114.554 -0.031 0.000 2.618 91 T HA 0.278 4.628 4.350 0.000 0.000 0.293 91 T C -1.315 173.313 174.700 -0.120 0.000 1.093 91 T CA -0.624 61.456 62.100 -0.033 0.000 1.061 91 T CB 0.616 69.505 68.868 0.035 0.000 1.498 91 T HN 0.373 nan 8.240 nan 0.000 0.494 92 H N 0.673 119.788 119.070 0.075 0.000 2.502 92 H HA 0.491 5.047 4.556 0.000 0.000 0.338 92 H C 0.944 176.340 175.328 0.113 0.000 1.155 92 H CA -0.159 55.945 56.048 0.092 0.000 1.237 92 H CB 2.102 31.939 29.762 0.125 0.000 1.534 92 H HN 0.564 nan 8.280 nan 0.000 0.523 93 S N 1.246 117.114 115.700 0.280 0.000 2.348 93 S HA -0.037 4.433 4.470 0.000 0.000 0.219 93 S C 0.550 175.295 174.600 0.242 0.000 1.033 93 S CA 1.289 59.632 58.200 0.239 0.000 0.974 93 S CB 0.190 63.441 63.200 0.084 0.000 0.868 93 S HN 0.843 nan 8.310 nan 0.000 0.459 94 T N -0.210 114.493 114.554 0.250 0.000 2.952 94 T HA 0.623 4.973 4.350 0.000 0.000 0.305 94 T C -0.783 174.057 174.700 0.233 0.000 1.064 94 T CA -0.780 61.459 62.100 0.232 0.000 1.008 94 T CB 1.086 70.079 68.868 0.209 0.000 1.078 94 T HN 0.168 nan 8.240 nan 0.000 0.459 95 I N 2.723 123.340 120.570 0.079 0.000 2.342 95 I HA 0.349 4.519 4.170 0.000 0.000 0.291 95 I C 0.601 176.639 176.117 -0.132 0.000 1.010 95 I CA -0.841 60.383 61.300 -0.127 0.000 1.308 95 I CB 1.323 39.262 38.000 -0.102 0.000 1.400 95 I HN 0.613 nan 8.210 nan 0.000 0.488 96 K N 6.112 126.360 120.400 -0.253 0.000 2.262 96 K HA 0.186 4.506 4.320 0.000 0.000 0.288 96 K C 0.035 176.449 176.600 -0.309 0.000 1.090 96 K CA -0.230 55.790 56.287 -0.446 0.000 0.918 96 K CB 0.380 32.544 32.500 -0.559 0.000 1.139 96 K HN 0.778 nan 8.250 nan 0.000 0.462 97 T N 0.494 114.873 114.554 -0.291 0.000 2.952 97 T HA 0.397 4.747 4.350 0.000 0.000 0.286 97 T C -1.407 173.169 174.700 -0.206 0.000 1.024 97 T CA -1.822 60.166 62.100 -0.187 0.000 1.029 97 T CB 1.465 70.262 68.868 -0.119 0.000 1.094 97 T HN 0.331 nan 8.240 nan 0.000 0.515 98 P HA -0.003 nan 4.420 nan 0.000 0.220 98 P C 0.946 178.175 177.300 -0.118 0.000 1.148 98 P CA 0.783 63.809 63.100 -0.122 0.000 0.803 98 P CB 0.169 31.822 31.700 -0.079 0.000 0.782 99 K N -0.150 120.187 120.400 -0.105 0.000 2.487 99 K HA 0.235 4.555 4.320 0.000 0.000 0.192 99 K C 1.281 177.817 176.600 -0.108 0.000 1.027 99 K CA 0.640 56.879 56.287 -0.081 0.000 1.054 99 K CB -0.042 32.429 32.500 -0.048 0.000 0.824 99 K HN 0.305 nan 8.250 nan 0.000 0.510 100 G N 0.333 109.016 108.800 -0.196 0.000 2.384 100 G HA2 -0.185 3.775 3.960 0.000 0.000 0.668 100 G HA3 -0.185 3.775 3.960 0.000 0.000 0.668 100 G C -1.485 173.209 174.900 -0.344 0.000 1.280 100 G CA -1.068 43.863 45.100 -0.282 0.000 0.992 100 G HN 0.032 nan 8.290 nan 0.000 0.512 101 Y N -0.364 119.881 120.300 -0.091 0.000 2.537 101 Y HA 0.454 5.004 4.550 0.000 0.000 0.339 101 Y C 0.944 176.815 175.900 -0.048 0.000 1.066 101 Y CA -0.026 58.012 58.100 -0.104 0.000 1.357 101 Y CB 1.047 39.449 38.460 -0.096 0.000 1.175 101 Y HN 0.615 nan 8.280 nan 0.000 0.525 102 L N 8.040 129.303 121.223 0.067 0.000 2.272 102 L HA 0.575 4.915 4.340 0.000 0.000 0.289 102 L C -2.528 174.402 176.870 0.100 0.000 1.032 102 L CA -2.768 52.112 54.840 0.068 0.000 0.810 102 L CB 0.918 43.001 42.059 0.041 0.000 1.205 102 L HN 0.295 nan 8.230 nan 0.000 0.422 103 P HA 0.063 nan 4.420 nan 0.000 0.262 103 P C 0.510 177.875 177.300 0.109 0.000 1.199 103 P CA 0.155 63.326 63.100 0.118 0.000 0.763 103 P CB 0.957 32.701 31.700 0.074 0.000 0.790 104 G N 3.590 112.490 108.800 0.168 0.000 2.422 104 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 104 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 104 G C 0.628 175.445 174.900 -0.137 0.000 1.140 104 G CA 0.187 45.344 45.100 0.094 0.000 0.775 104 G HN 0.490 nan 8.290 nan 0.000 0.545 105 L N 2.361 123.429 121.223 -0.258 0.000 2.495 105 L HA 0.295 4.635 4.340 0.000 0.000 0.248 105 L C -2.267 174.252 176.870 -0.586 0.000 1.229 105 L CA -1.801 52.658 54.840 -0.636 0.000 0.942 105 L CB 1.957 43.388 42.059 -1.048 0.000 1.242 105 L HN -0.008 nan 8.230 nan 0.000 0.484 106 P HA -0.048 nan 4.420 nan 0.000 0.271 106 P C 1.080 177.909 177.300 -0.785 0.000 1.244 106 P CA -0.070 62.593 63.100 -0.729 0.000 0.793 106 P CB 1.856 32.815 31.700 -1.235 0.000 0.984 107 V N 1.283 120.814 119.914 -0.638 0.000 2.380 107 V HA -0.214 3.906 4.120 0.000 0.000 0.251 107 V C 1.977 177.935 176.094 -0.226 0.000 1.063 107 V CA 2.303 64.405 62.300 -0.330 0.000 1.055 107 V CB -1.495 30.250 31.823 -0.130 0.000 0.657 107 V HN 0.740 nan 8.190 nan 0.000 0.455 108 W N -0.910 120.391 121.300 0.002 0.000 2.611 108 W HA 0.106 4.766 4.660 0.000 0.000 0.251 108 W C 1.656 178.180 176.519 0.007 0.000 1.265 108 W CA 0.995 58.346 57.345 0.010 0.000 1.295 108 W CB -1.217 28.257 29.460 0.023 0.000 1.129 108 W HN 0.074 nan 8.180 nan 0.000 0.630 109 V N 1.482 121.309 119.914 -0.144 0.000 2.575 109 V HA -0.133 3.987 4.120 0.000 0.000 0.242 109 V C 2.411 178.441 176.094 -0.106 0.000 1.045 109 V CA 1.135 63.410 62.300 -0.042 0.000 1.065 109 V CB -0.603 31.093 31.823 -0.211 0.000 0.717 109 V HN 0.204 nan 8.190 nan 0.000 0.467 110 L N 0.604 121.698 121.223 -0.214 0.000 2.131 110 L HA -0.158 4.182 4.340 0.000 0.000 0.210 110 L C 2.345 179.174 176.870 -0.069 0.000 1.092 110 L CA 1.262 55.994 54.840 -0.180 0.000 0.759 110 L CB -0.729 41.201 42.059 -0.215 0.000 0.903 110 L HN 0.394 nan 8.230 nan 0.000 0.435 111 N N -0.219 118.469 118.700 -0.020 0.000 2.244 111 N HA -0.142 4.598 4.740 0.000 0.000 0.183 111 N C 1.708 177.238 175.510 0.033 0.000 1.016 111 N CA 1.015 54.077 53.050 0.020 0.000 0.866 111 N CB -0.054 38.467 38.487 0.056 0.000 0.980 111 N HN 0.387 nan 8.380 nan 0.000 0.430 112 E N 0.468 120.698 120.200 0.049 0.000 2.250 112 E HA 0.073 4.423 4.350 0.000 0.000 0.192 112 E C 2.099 178.726 176.600 0.045 0.000 0.986 112 E CA -0.019 56.416 56.400 0.060 0.000 0.849 112 E CB 0.069 29.826 29.700 0.096 0.000 0.797 112 E HN 0.332 nan 8.360 nan 0.000 0.482 113 L N 0.717 121.954 121.223 0.023 0.000 2.049 113 L HA -0.035 4.305 4.340 0.000 0.000 0.203 113 L C -0.130 176.739 176.870 -0.002 0.000 1.074 113 L CA 0.533 55.379 54.840 0.010 0.000 0.749 113 L CB -0.053 41.980 42.059 -0.044 0.000 0.907 113 L HN 0.073 nan 8.230 nan 0.000 0.439 114 N N -0.062 118.627 118.700 -0.018 0.000 2.671 114 N HA -0.110 4.630 4.740 0.000 0.000 0.261 114 N C -2.310 173.195 175.510 -0.008 0.000 1.053 114 N CA 0.505 53.549 53.050 -0.011 0.000 0.732 114 N CB -1.352 37.137 38.487 0.004 0.000 0.887 114 N HN 0.328 nan 8.380 nan 0.000 0.546 115 P HA 0.176 nan 4.420 nan 0.000 0.274 115 P C 0.244 177.547 177.300 0.006 0.000 1.246 115 P CA -0.022 63.072 63.100 -0.010 0.000 0.795 115 P CB 1.209 32.888 31.700 -0.035 0.000 1.006 116 D N 0.089 120.500 120.400 0.019 0.000 2.394 116 D HA 0.216 4.856 4.640 0.000 0.000 0.226 116 D C 0.683 176.998 176.300 0.025 0.000 0.990 116 D CA 0.929 54.944 54.000 0.025 0.000 0.902 116 D CB 0.691 41.513 40.800 0.036 0.000 1.038 116 D HN 0.335 nan 8.370 nan 0.000 0.499 117 I N 1.463 122.049 120.570 0.026 0.000 2.722 117 I HA 0.229 4.399 4.170 0.000 0.000 0.295 117 I C -1.173 174.955 176.117 0.018 0.000 1.161 117 I CA -0.801 60.512 61.300 0.021 0.000 1.032 117 I CB 3.161 41.172 38.000 0.019 0.000 1.244 117 I HN -0.276 nan 8.210 nan 0.000 0.421 118 I N 6.173 126.757 120.570 0.023 0.000 2.382 118 I HA 0.392 4.562 4.170 0.000 0.000 0.285 118 I C -0.198 175.928 176.117 0.016 0.000 1.007 118 I CA -0.533 60.788 61.300 0.035 0.000 1.142 118 I CB 1.213 39.262 38.000 0.082 0.000 1.289 118 I HN 0.274 nan 8.210 nan 0.000 0.453 119 I N 6.538 127.109 120.570 0.002 0.000 2.440 119 I HA 0.344 4.514 4.170 0.000 0.000 0.294 119 I C 0.267 176.377 176.117 -0.011 0.000 0.995 119 I CA -0.713 60.579 61.300 -0.013 0.000 1.306 119 I CB 1.878 39.861 38.000 -0.029 0.000 1.407 119 I HN 0.110 nan 8.210 nan 0.000 0.501 120 V N 6.776 126.678 119.914 -0.020 0.000 2.327 120 V HA 0.194 4.314 4.120 0.000 0.000 0.272 120 V C -0.037 176.037 176.094 -0.033 0.000 1.019 120 V CA -0.726 61.557 62.300 -0.028 0.000 0.814 120 V CB 1.902 33.703 31.823 -0.038 0.000 1.040 120 V HN 0.542 nan 8.190 nan 0.000 0.440 121 V N 5.705 125.599 119.914 -0.034 0.000 2.530 121 V HA 0.586 4.706 4.120 0.000 0.000 0.282 121 V C 0.076 176.147 176.094 -0.038 0.000 1.048 121 V CA 0.497 62.778 62.300 -0.032 0.000 0.997 121 V CB 1.273 33.078 31.823 -0.029 0.000 0.987 121 V HN 0.972 nan 8.190 nan 0.000 0.477 122 E N 3.944 124.124 120.200 -0.033 0.000 2.446 122 E HA 0.756 5.106 4.350 0.000 0.000 0.267 122 E C -0.914 175.671 176.600 -0.026 0.000 0.955 122 E CA -0.854 55.524 56.400 -0.037 0.000 0.842 122 E CB 2.352 32.027 29.700 -0.042 0.000 1.504 122 E HN 0.710 nan 8.360 nan 0.000 0.438 123 T N -0.473 114.065 114.554 -0.026 0.000 2.632 123 T HA 0.174 4.524 4.350 0.000 0.000 0.290 123 T C -1.483 173.206 174.700 -0.018 0.000 1.899 123 T CA -0.193 61.895 62.100 -0.019 0.000 0.946 123 T CB 0.558 69.418 68.868 -0.013 0.000 2.024 123 T HN 0.617 nan 8.240 nan 0.000 0.471 124 S N 0.278 115.969 115.700 -0.014 0.000 2.576 124 S HA 0.424 4.894 4.470 0.000 0.000 0.276 124 S C 1.728 176.325 174.600 -0.004 0.000 1.339 124 S CA 0.474 58.668 58.200 -0.010 0.000 1.039 124 S CB 0.784 63.979 63.200 -0.009 0.000 0.902 124 S HN 1.249 nan 8.310 nan 0.000 0.516 125 G N 1.615 110.415 108.800 -0.001 0.000 2.450 125 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 125 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 125 G C 1.052 175.957 174.900 0.009 0.000 1.130 125 G CA 0.789 45.894 45.100 0.008 0.000 0.760 125 G HN 0.790 nan 8.290 nan 0.000 0.557 126 D N 0.590 120.992 120.400 0.005 0.000 2.078 126 D HA -0.078 4.562 4.640 0.000 0.000 0.193 126 D C 2.452 178.755 176.300 0.005 0.000 0.990 126 D CA 0.979 54.982 54.000 0.005 0.000 0.827 126 D CB -0.237 40.564 40.800 0.001 0.000 0.975 126 D HN 0.414 nan 8.370 nan 0.000 0.451 127 E N 0.304 120.505 120.200 0.002 0.000 2.070 127 E HA -0.178 4.172 4.350 0.000 0.000 0.197 127 E C 2.450 179.054 176.600 0.006 0.000 1.004 127 E CA 0.686 57.087 56.400 0.002 0.000 0.805 127 E CB -0.152 29.547 29.700 -0.001 0.000 0.744 127 E HN 0.334 nan 8.360 nan 0.000 0.451 128 I N 0.740 121.314 120.570 0.007 0.000 2.163 128 I HA -0.278 3.892 4.170 0.000 0.000 0.243 128 I C 2.535 178.663 176.117 0.018 0.000 1.085 128 I CA 0.664 61.971 61.300 0.012 0.000 1.347 128 I CB -0.246 37.762 38.000 0.013 0.000 1.044 128 I HN 0.148 nan 8.210 nan 0.000 0.408 129 L N 0.669 121.902 121.223 0.018 0.000 2.131 129 L HA -0.167 4.173 4.340 0.000 0.000 0.210 129 L C 2.226 179.105 176.870 0.015 0.000 1.092 129 L CA 1.805 56.657 54.840 0.020 0.000 0.759 129 L CB -0.496 41.575 42.059 0.019 0.000 0.903 129 L HN 0.115 nan 8.230 nan 0.000 0.435 130 I N -0.606 119.971 120.570 0.012 0.000 2.286 130 I HA -0.177 3.994 4.170 0.000 0.000 0.245 130 I C 2.596 178.720 176.117 0.011 0.000 1.104 130 I CA 1.005 62.311 61.300 0.010 0.000 1.397 130 I CB -1.121 36.883 38.000 0.007 0.000 1.072 130 I HN 0.307 nan 8.210 nan 0.000 0.417 131 R N 0.705 121.212 120.500 0.012 0.000 2.103 131 R HA -0.167 4.173 4.340 0.000 0.000 0.242 131 R C 2.326 178.634 176.300 0.015 0.000 1.142 131 R CA 1.370 57.477 56.100 0.012 0.000 0.960 131 R CB -0.364 29.944 30.300 0.012 0.000 0.858 131 R HN 0.395 nan 8.270 nan 0.000 0.439 132 R N 0.398 120.908 120.500 0.018 0.000 2.189 132 R HA -0.040 4.300 4.340 0.000 0.000 0.223 132 R C 2.178 178.487 176.300 0.016 0.000 1.092 132 R CA 0.874 56.986 56.100 0.020 0.000 0.989 132 R CB -0.175 30.140 30.300 0.026 0.000 0.876 132 R HN 0.246 nan 8.270 nan 0.000 0.457 133 L N 0.002 121.233 121.223 0.014 0.000 2.162 133 L HA -0.039 4.301 4.340 0.000 0.000 0.205 133 L C 0.980 177.856 176.870 0.010 0.000 1.086 133 L CA 0.901 55.748 54.840 0.011 0.000 0.778 133 L CB -0.157 41.908 42.059 0.010 0.000 0.928 133 L HN 0.083 nan 8.230 nan 0.000 0.446 134 N N -0.244 118.462 118.700 0.010 0.000 2.421 134 N HA -0.038 4.702 4.740 0.000 0.000 0.201 134 N C -0.471 175.045 175.510 0.009 0.000 1.198 134 N CA 0.181 53.236 53.050 0.009 0.000 0.838 134 N CB -0.082 38.410 38.487 0.008 0.000 1.011 134 N HN 0.124 nan 8.380 nan 0.000 0.463 135 D N 0.170 120.577 120.400 0.011 0.000 2.381 135 D HA 0.044 4.684 4.640 0.000 0.000 0.235 135 D C 1.007 177.313 176.300 0.010 0.000 1.068 135 D CA -0.424 53.583 54.000 0.011 0.000 0.832 135 D CB 0.976 41.784 40.800 0.014 0.000 1.101 135 D HN 0.134 nan 8.370 nan 0.000 0.515 136 E N 1.992 122.197 120.200 0.009 0.000 2.152 136 E HA -0.127 4.223 4.350 0.000 0.000 0.192 136 E C 0.998 177.603 176.600 0.008 0.000 0.983 136 E CA 0.862 57.266 56.400 0.008 0.000 0.818 136 E CB -0.649 29.055 29.700 0.007 0.000 0.758 136 E HN 0.408 nan 8.360 nan 0.000 0.467 137 T N 0.930 115.490 114.554 0.010 0.000 2.929 137 T HA -0.059 4.291 4.350 0.000 0.000 0.271 137 T C 1.531 176.238 174.700 0.012 0.000 1.085 137 T CA 1.228 63.335 62.100 0.010 0.000 1.125 137 T CB 0.064 68.939 68.868 0.012 0.000 0.874 137 T HN 0.196 nan 8.240 nan 0.000 0.494 138 R N 0.793 121.301 120.500 0.013 0.000 1.589 138 R HA 0.290 4.630 4.340 0.000 0.000 0.112 138 R C -0.061 176.246 176.300 0.011 0.000 1.790 138 R CA -0.575 55.533 56.100 0.014 0.000 1.885 138 R CB -0.018 30.293 30.300 0.018 0.000 1.244 138 R HN 0.074 nan 8.270 nan 0.000 0.571 139 N N 1.539 120.245 118.700 0.011 0.000 2.663 139 N HA -0.175 4.565 4.740 0.000 0.000 0.263 139 N C -0.209 175.305 175.510 0.007 0.000 1.109 139 N CA 0.817 53.873 53.050 0.009 0.000 0.701 139 N CB -0.477 38.014 38.487 0.007 0.000 0.879 139 N HN 0.494 nan 8.380 nan 0.000 0.550 140 R N -0.746 119.758 120.500 0.007 0.000 4.770 140 R HA -0.000 4.340 4.340 0.000 0.000 0.106 140 R C 0.304 176.606 176.300 0.004 0.000 0.672 140 R CA 0.158 56.261 56.100 0.005 0.000 1.062 140 R CB -0.349 29.953 30.300 0.004 0.000 1.509 140 R HN 0.354 nan 8.270 nan 0.000 0.407 141 D N 1.202 121.605 120.400 0.005 0.000 2.174 141 D HA -0.065 4.575 4.640 0.000 0.000 0.245 141 D C 0.426 176.729 176.300 0.005 0.000 1.301 141 D CA 0.208 54.210 54.000 0.004 0.000 0.959 141 D CB 0.544 41.348 40.800 0.007 0.000 1.231 141 D HN 0.072 nan 8.370 nan 0.000 0.535 142 L N -1.711 119.515 121.223 0.004 0.000 3.573 142 L HA 0.218 4.558 4.340 0.000 0.000 0.335 142 L C -0.518 176.358 176.870 0.009 0.000 1.321 142 L CA -0.333 54.511 54.840 0.005 0.000 1.009 142 L CB -0.176 41.884 42.059 0.001 0.000 1.417 142 L HN 0.487 nan 8.230 nan 0.000 0.619 143 E N 1.199 121.407 120.200 0.015 0.000 2.491 143 E HA 0.173 4.523 4.350 0.000 0.000 0.250 143 E C 0.317 176.934 176.600 0.028 0.000 1.061 143 E CA 0.402 56.817 56.400 0.025 0.000 0.942 143 E CB 0.375 30.098 29.700 0.038 0.000 0.957 143 E HN 0.418 nan 8.360 nan 0.000 0.480 144 T N 1.002 115.572 114.554 0.028 0.000 2.849 144 T HA 0.121 4.471 4.350 0.000 0.000 0.284 144 T C 1.484 176.204 174.700 0.033 0.000 1.004 144 T CA -0.141 61.974 62.100 0.026 0.000 1.021 144 T CB 1.277 70.158 68.868 0.021 0.000 1.013 144 T HN 0.572 nan 8.240 nan 0.000 0.527 145 T N -1.092 113.477 114.554 0.026 0.000 2.803 145 T HA -0.103 4.247 4.350 0.000 0.000 0.269 145 T C 2.222 176.940 174.700 0.030 0.000 1.052 145 T CA 0.991 63.106 62.100 0.026 0.000 1.136 145 T CB -0.908 67.970 68.868 0.016 0.000 0.864 145 T HN 0.822 nan 8.240 nan 0.000 0.467 146 A N 1.511 124.349 122.820 0.029 0.000 1.969 146 A HA 0.331 4.651 4.320 0.000 0.000 0.218 146 A C 2.692 180.306 177.584 0.050 0.000 1.169 146 A CA 1.413 53.469 52.037 0.031 0.000 0.635 146 A CB -1.451 17.564 19.000 0.024 0.000 0.810 146 A HN 0.618 nan 8.150 nan 0.000 0.445 147 G N 0.092 108.928 108.800 0.061 0.000 2.402 147 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 147 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 147 G C 1.514 176.498 174.900 0.140 0.000 1.162 147 G CA 1.042 46.199 45.100 0.095 0.000 0.777 147 G HN 0.462 nan 8.290 nan 0.000 0.539 148 I N 0.519 121.155 120.570 0.112 0.000 2.179 148 I HA -0.121 4.049 4.170 0.000 0.000 0.242 148 I C 2.753 178.927 176.117 0.095 0.000 1.088 148 I CA 0.980 62.354 61.300 0.124 0.000 1.357 148 I CB -0.174 37.868 38.000 0.071 0.000 1.051 148 I HN 0.086 nan 8.210 nan 0.000 0.409 149 E N 0.718 120.951 120.200 0.055 0.000 2.085 149 E HA -0.290 4.060 4.350 0.000 0.000 0.194 149 E C 1.981 178.594 176.600 0.021 0.000 0.994 149 E CA 1.367 57.781 56.400 0.024 0.000 0.801 149 E CB -0.318 29.389 29.700 0.013 0.000 0.743 149 E HN 0.560 nan 8.360 nan 0.000 0.453 150 E N 0.107 120.335 120.200 0.046 0.000 2.077 150 E HA -0.229 4.121 4.350 0.000 0.000 0.193 150 E C 2.127 178.703 176.600 -0.041 0.000 0.989 150 E CA 1.031 57.441 56.400 0.016 0.000 0.800 150 E CB -0.175 29.568 29.700 0.072 0.000 0.746 150 E HN 0.459 nan 8.360 nan 0.000 0.452 151 H N -0.043 118.985 119.070 -0.071 0.000 2.321 151 H HA -0.093 4.463 4.556 0.000 0.000 0.300 151 H C 2.186 177.407 175.328 -0.180 0.000 1.087 151 H CA 1.486 57.444 56.048 -0.150 0.000 1.319 151 H CB 0.219 30.058 29.762 0.127 0.000 1.379 151 H HN 0.224 nan 8.280 nan 0.000 0.501 152 Q N 0.081 119.864 119.800 -0.029 0.000 2.291 152 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 152 Q C 2.341 178.280 176.000 -0.101 0.000 0.976 152 Q CA 1.144 56.882 55.803 -0.109 0.000 0.875 152 Q CB 0.210 28.899 28.738 -0.081 0.000 0.927 152 Q HN 0.623 nan 8.270 nan 0.000 0.450 153 I N -0.234 120.276 120.570 -0.100 0.000 2.277 153 I HA -0.232 3.938 4.170 0.000 0.000 0.243 153 I C 2.080 178.103 176.117 -0.157 0.000 1.094 153 I CA 0.632 61.865 61.300 -0.112 0.000 1.393 153 I CB -0.104 37.840 38.000 -0.095 0.000 1.078 153 I HN 0.282 nan 8.210 nan 0.000 0.417 154 M N 0.285 119.739 119.600 -0.243 0.000 2.117 154 M HA -0.183 4.297 4.480 0.000 0.000 0.262 154 M C 1.900 178.078 176.300 -0.204 0.000 1.065 154 M CA 1.743 56.865 55.300 -0.295 0.000 1.114 154 M CB -1.736 30.486 32.600 -0.630 0.000 1.361 154 M HN 0.305 nan 8.290 nan 0.000 0.408 155 N N -0.187 118.429 118.700 -0.141 0.000 2.104 155 N HA -0.164 4.576 4.740 0.000 0.000 0.190 155 N C 1.858 177.274 175.510 -0.156 0.000 1.024 155 N CA 1.001 53.986 53.050 -0.109 0.000 0.853 155 N CB -0.067 38.364 38.487 -0.092 0.000 1.008 155 N HN 0.343 nan 8.380 nan 0.000 0.424 156 R N 0.683 121.100 120.500 -0.138 0.000 2.083 156 R HA -0.107 4.233 4.340 0.000 0.000 0.237 156 R C 2.363 178.568 176.300 -0.157 0.000 1.137 156 R CA 1.415 57.438 56.100 -0.128 0.000 0.951 156 R CB -0.333 29.906 30.300 -0.101 0.000 0.851 156 R HN 0.230 nan 8.270 nan 0.000 0.434 157 A N 0.946 123.669 122.820 -0.163 0.000 1.902 157 A HA -0.126 4.194 4.320 0.000 0.000 0.217 157 A C 2.343 179.776 177.584 -0.250 0.000 1.181 157 A CA 1.720 53.657 52.037 -0.167 0.000 0.623 157 A CB -0.623 18.292 19.000 -0.142 0.000 0.818 157 A HN 0.434 nan 8.150 nan 0.000 0.443 158 A N -0.106 122.513 122.820 -0.335 0.000 1.902 158 A HA 0.150 4.470 4.320 0.000 0.000 0.217 158 A C 2.523 179.493 177.584 -1.023 0.000 1.181 158 A CA 2.168 53.829 52.037 -0.626 0.000 0.623 158 A CB -1.068 17.604 19.000 -0.548 0.000 0.818 158 A HN 1.050 nan 8.150 nan 0.000 0.443 159 A N -1.052 121.402 122.820 -0.611 0.000 1.865 159 A HA -0.159 4.161 4.320 0.000 0.000 0.217 159 A C 2.188 179.647 177.584 -0.210 0.000 1.191 159 A CA 2.370 54.188 52.037 -0.364 0.000 0.623 159 A CB -0.555 18.361 19.000 -0.140 0.000 0.826 159 A HN 0.499 nan 8.150 nan 0.000 0.444 160 M N -0.020 119.475 119.600 -0.175 0.000 2.108 160 M HA -0.117 4.363 4.480 0.000 0.000 0.261 160 M C 2.074 178.327 176.300 -0.080 0.000 1.066 160 M CA 2.390 57.633 55.300 -0.096 0.000 1.107 160 M CB -1.014 31.532 32.600 -0.089 0.000 1.356 160 M HN 0.433 nan 8.290 nan 0.000 0.406 161 T N -0.396 114.072 114.554 -0.144 0.000 2.684 161 T HA -0.168 4.182 4.350 0.000 0.000 0.267 161 T C 1.516 176.238 174.700 0.038 0.000 1.036 161 T CA 1.666 63.718 62.100 -0.080 0.000 1.148 161 T CB -0.512 68.280 68.868 -0.128 0.000 0.863 161 T HN 0.299 nan 8.240 nan 0.000 0.436 162 Y N 1.603 121.867 120.300 -0.061 0.000 2.114 162 Y HA -0.051 4.499 4.550 0.000 0.000 0.282 162 Y C 2.831 178.700 175.900 -0.052 0.000 1.165 162 Y CA 0.407 58.465 58.100 -0.070 0.000 1.148 162 Y CB -1.515 36.899 38.460 -0.078 0.000 0.972 162 Y HN 0.272 nan 8.280 nan 0.000 0.504 163 G N -0.264 108.610 108.800 0.124 0.000 2.446 163 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 163 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 163 G C 1.916 176.837 174.900 0.035 0.000 1.168 163 G CA 1.651 46.785 45.100 0.058 0.000 0.771 163 G HN 0.311 nan 8.290 nan 0.000 0.551 164 V N 0.941 120.870 119.914 0.025 0.000 2.343 164 V HA -0.114 4.006 4.120 0.000 0.000 0.247 164 V C 2.880 178.986 176.094 0.020 0.000 1.051 164 V CA 1.448 63.757 62.300 0.015 0.000 1.036 164 V CB -0.395 31.431 31.823 0.005 0.000 0.654 164 V HN 0.340 nan 8.190 nan 0.000 0.451 165 L N -0.573 120.668 121.223 0.030 0.000 2.217 165 L HA -0.100 4.240 4.340 0.000 0.000 0.211 165 L C 2.446 179.324 176.870 0.013 0.000 1.107 165 L CA 1.851 56.705 54.840 0.023 0.000 0.783 165 L CB -0.445 41.630 42.059 0.027 0.000 0.919 165 L HN 0.391 nan 8.230 nan 0.000 0.442 166 T N -1.991 112.573 114.554 0.017 0.000 2.990 166 T HA 0.206 4.556 4.350 0.000 0.000 0.250 166 T C 1.315 176.020 174.700 0.009 0.000 1.041 166 T CA 0.785 62.888 62.100 0.004 0.000 1.010 166 T CB 0.368 69.231 68.868 -0.008 0.000 1.003 166 T HN 0.513 nan 8.240 nan 0.000 0.499 167 G N 1.180 109.989 108.800 0.014 0.000 2.199 167 G HA2 -0.123 3.837 3.960 0.000 0.000 0.254 167 G HA3 -0.123 3.837 3.960 0.000 0.000 0.254 167 G C 0.381 175.289 174.900 0.014 0.000 0.982 167 G CA 0.162 45.269 45.100 0.012 0.000 0.632 167 G HN 1.020 nan 8.290 nan 0.000 0.529 168 A N 0.497 123.328 122.820 0.017 0.000 2.425 168 A HA 0.666 4.986 4.320 0.000 0.000 0.242 168 A C 1.008 178.604 177.584 0.020 0.000 1.077 168 A CA 1.303 53.352 52.037 0.019 0.000 0.781 168 A CB 0.198 19.211 19.000 0.021 0.000 1.020 168 A HN 1.851 nan 8.150 nan 0.000 0.494 169 T N -1.046 113.518 114.554 0.017 0.000 2.922 169 T HA 0.545 4.895 4.350 0.000 0.000 0.285 169 T C -0.370 174.337 174.700 0.012 0.000 1.005 169 T CA -0.666 61.441 62.100 0.011 0.000 1.061 169 T CB 1.034 69.907 68.868 0.008 0.000 1.007 169 T HN 0.567 nan 8.240 nan 0.000 0.502 170 V N 3.706 123.622 119.914 0.004 0.000 2.347 170 V HA 0.468 4.588 4.120 0.000 0.000 0.280 170 V C 0.204 176.293 176.094 -0.008 0.000 1.021 170 V CA -0.854 61.446 62.300 0.000 0.000 0.847 170 V CB 1.175 32.991 31.823 -0.011 0.000 0.990 170 V HN 0.810 nan 8.190 nan 0.000 0.444 171 K N 5.013 125.408 120.400 -0.007 0.000 2.185 171 K HA 0.608 4.928 4.320 0.000 0.000 0.269 171 K C -0.864 175.725 176.600 -0.017 0.000 0.987 171 K CA -0.485 55.795 56.287 -0.012 0.000 0.865 171 K CB 1.700 34.193 32.500 -0.011 0.000 1.090 171 K HN 0.577 nan 8.250 nan 0.000 0.450 172 I N 5.766 126.325 120.570 -0.019 0.000 2.362 172 I HA 0.375 4.545 4.170 0.000 0.000 0.289 172 I C 0.053 176.159 176.117 -0.018 0.000 0.994 172 I CA -0.650 60.636 61.300 -0.023 0.000 1.158 172 I CB 1.132 39.116 38.000 -0.027 0.000 1.315 172 I HN 0.321 nan 8.210 nan 0.000 0.451 173 I N 5.592 126.150 120.570 -0.019 0.000 2.530 173 I HA 0.288 4.458 4.170 0.000 0.000 0.297 173 I C -0.438 175.671 176.117 -0.013 0.000 1.011 173 I CA -0.859 60.433 61.300 -0.012 0.000 1.107 173 I CB 1.918 39.912 38.000 -0.011 0.000 1.285 173 I HN 0.424 nan 8.210 nan 0.000 0.436 174 Q N 4.429 124.224 119.800 -0.008 0.000 2.368 174 Q HA 0.248 4.588 4.340 0.000 0.000 0.256 174 Q C -0.779 175.221 176.000 -0.000 0.000 0.980 174 Q CA -0.452 55.345 55.803 -0.010 0.000 0.887 174 Q CB 1.458 30.186 28.738 -0.016 0.000 1.221 174 Q HN 0.395 nan 8.270 nan 0.000 0.458 175 N N 2.942 121.641 118.700 -0.002 0.000 2.767 175 N HA 0.084 4.824 4.740 0.000 0.000 0.238 175 N C -1.000 174.512 175.510 0.004 0.000 1.083 175 N CA -0.093 52.961 53.050 0.007 0.000 0.964 175 N CB 0.378 38.866 38.487 0.002 0.000 1.252 175 N HN 0.180 nan 8.380 nan 0.000 0.512 176 K N 1.740 122.142 120.400 0.004 0.000 2.143 176 K HA 0.223 4.543 4.320 0.000 0.000 0.272 176 K C -0.099 176.505 176.600 0.005 0.000 1.001 176 K CA -0.642 55.643 56.287 -0.004 0.000 0.915 176 K CB 0.987 33.474 32.500 -0.021 0.000 1.047 176 K HN 0.535 nan 8.250 nan 0.000 0.458 177 N N 2.697 121.399 118.700 0.002 0.000 2.356 177 N HA -0.110 4.630 4.740 0.000 0.000 0.252 177 N C -0.392 175.125 175.510 0.011 0.000 1.241 177 N CA 0.206 53.260 53.050 0.007 0.000 0.861 177 N CB 0.119 38.608 38.487 0.003 0.000 1.075 177 N HN 0.574 nan 8.380 nan 0.000 0.461 178 N N 0.967 119.679 118.700 0.021 0.000 2.741 178 N HA -0.198 4.542 4.740 0.000 0.000 0.250 178 N C -0.619 174.923 175.510 0.053 0.000 1.115 178 N CA 0.774 53.842 53.050 0.030 0.000 0.724 178 N CB -0.906 37.591 38.487 0.017 0.000 1.090 178 N HN 0.574 nan 8.380 nan 0.000 0.558 179 L N -0.814 120.450 121.223 0.069 0.000 3.631 179 L HA 0.147 4.487 4.340 0.000 0.000 0.346 179 L C 1.505 178.474 176.870 0.165 0.000 1.329 179 L CA -0.253 54.669 54.840 0.137 0.000 1.018 179 L CB 0.205 42.282 42.059 0.029 0.000 1.412 179 L HN -0.010 nan 8.230 nan 0.000 0.618 180 L N 0.784 122.065 121.223 0.096 0.000 1.997 180 L HA -0.253 4.087 4.340 0.000 0.000 0.216 180 L C 1.891 178.800 176.870 0.065 0.000 1.074 180 L CA 2.314 57.192 54.840 0.063 0.000 0.763 180 L CB -0.262 41.818 42.059 0.034 0.000 0.890 180 L HN 0.265 nan 8.230 nan 0.000 0.434 181 D N -1.390 119.041 120.400 0.052 0.000 2.149 181 D HA -0.259 4.381 4.640 0.000 0.000 0.194 181 D C 2.093 178.347 176.300 -0.075 0.000 1.001 181 D CA 1.957 55.931 54.000 -0.044 0.000 0.849 181 D CB -0.390 40.332 40.800 -0.130 0.000 0.939 181 D HN 0.509 nan 8.370 nan 0.000 0.449 182 Y N 0.877 121.170 120.300 -0.011 0.000 2.242 182 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 182 Y C 2.450 178.341 175.900 -0.015 0.000 1.137 182 Y CA 0.938 59.031 58.100 -0.012 0.000 1.181 182 Y CB -0.502 37.951 38.460 -0.011 0.000 0.989 182 Y HN -0.063 nan 8.280 nan 0.000 0.527 183 A N -0.212 122.690 122.820 0.136 0.000 1.858 183 A HA -0.151 4.169 4.320 0.000 0.000 0.216 183 A C 2.379 179.977 177.584 0.022 0.000 1.190 183 A CA 1.989 54.064 52.037 0.062 0.000 0.617 183 A CB -1.240 17.785 19.000 0.041 0.000 0.827 183 A HN 0.216 nan 8.150 nan 0.000 0.443 184 V N 0.292 120.210 119.914 0.006 0.000 2.332 184 V HA -0.276 3.844 4.120 0.000 0.000 0.248 184 V C 2.633 178.709 176.094 -0.031 0.000 1.055 184 V CA 2.531 64.818 62.300 -0.021 0.000 1.038 184 V CB -0.818 30.988 31.823 -0.029 0.000 0.651 184 V HN 0.719 nan 8.190 nan 0.000 0.450 185 E N 0.199 120.376 120.200 -0.038 0.000 2.110 185 E HA -0.202 4.148 4.350 0.000 0.000 0.193 185 E C 2.213 178.803 176.600 -0.018 0.000 0.988 185 E CA 1.269 57.643 56.400 -0.044 0.000 0.804 185 E CB -0.267 29.384 29.700 -0.082 0.000 0.745 185 E HN 0.519 nan 8.360 nan 0.000 0.458 186 E N -0.058 120.145 120.200 0.004 0.000 2.058 186 E HA -0.181 4.169 4.350 0.000 0.000 0.194 186 E C 2.079 178.672 176.600 -0.011 0.000 0.997 186 E CA 1.086 57.492 56.400 0.009 0.000 0.801 186 E CB -0.403 29.311 29.700 0.023 0.000 0.746 186 E HN 0.275 nan 8.360 nan 0.000 0.450 187 L N 1.200 122.409 121.223 -0.023 0.000 2.046 187 L HA -0.139 4.201 4.340 0.000 0.000 0.208 187 L C 2.273 179.108 176.870 -0.058 0.000 1.077 187 L CA 1.371 56.183 54.840 -0.047 0.000 0.747 187 L CB -0.543 41.480 42.059 -0.060 0.000 0.896 187 L HN 0.095 nan 8.230 nan 0.000 0.432 188 I N -0.600 119.942 120.570 -0.048 0.000 2.264 188 I HA -0.329 3.841 4.170 0.000 0.000 0.248 188 I C 2.544 178.650 176.117 -0.019 0.000 1.111 188 I CA 1.469 62.745 61.300 -0.040 0.000 1.382 188 I CB -0.503 37.480 38.000 -0.028 0.000 1.060 188 I HN 0.488 nan 8.210 nan 0.000 0.418 189 S N 0.611 116.303 115.700 -0.014 0.000 2.402 189 S HA -0.126 4.344 4.470 0.000 0.000 0.229 189 S C 1.972 176.574 174.600 0.003 0.000 1.021 189 S CA 1.132 59.332 58.200 -0.001 0.000 0.974 189 S CB -0.897 62.303 63.200 0.001 0.000 0.800 189 S HN 0.434 nan 8.310 nan 0.000 0.484 190 V N -0.682 119.226 119.914 -0.009 0.000 3.052 190 V HA 0.270 4.390 4.120 0.000 0.000 0.254 190 V C 2.064 178.161 176.094 0.005 0.000 1.100 190 V CA 0.740 63.038 62.300 -0.003 0.000 1.112 190 V CB -0.842 30.973 31.823 -0.014 0.000 0.738 190 V HN 0.478 nan 8.190 nan 0.000 0.469 191 L N -0.104 121.104 121.223 -0.024 0.000 2.127 191 L HA 0.171 4.511 4.340 0.000 0.000 0.203 191 L C 2.101 179.076 176.870 0.175 0.000 1.080 191 L CA 0.706 55.538 54.840 -0.012 0.000 0.768 191 L CB -0.386 41.485 42.059 -0.312 0.000 0.924 191 L HN 0.295 nan 8.230 nan 0.000 0.444 192 R N 0.000 120.564 120.500 0.107 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.168 56.100 0.114 0.000 0.921 192 R CB 0.000 30.335 30.300 0.058 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535