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 3fos_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKDTIAAEHK QEASVLLNLH RNKINYLIGE TXARXTSLSI AIDRPVDIKK DATA SEQUENCE XQSILEKTFD SEPRFSGLYF LNAKGDVTAS TTELKTKVNL ADRSFFIKAK DATA SEQUENCE ETKKTVISDS YSSRITGQPI FTICVPVLDS KRNVTDYLVA AIQIDYLKNL DATA SEQUENCE INLLSPDVYI EVVNQDGKXI FASGQASHAE DQKPVSGYLD DISWNXKVYP DATA SEQUENCE NPVTIEE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 K N 1.294 121.691 120.400 -0.005 0.000 2.118 4 K HA 0.534 4.854 4.320 0.000 0.000 0.264 4 K C -1.398 175.197 176.600 -0.008 0.000 1.000 4 K CA -0.361 55.922 56.287 -0.006 0.000 0.929 4 K CB 1.223 33.721 32.500 -0.004 0.000 1.021 4 K HN -0.048 nan 8.250 nan 0.000 0.463 5 D N 2.467 122.859 120.400 -0.012 0.000 2.438 5 D HA 0.138 4.778 4.640 0.000 0.000 0.257 5 D C 0.014 176.301 176.300 -0.020 0.000 1.148 5 D CA -0.264 53.725 54.000 -0.018 0.000 0.902 5 D CB 1.271 42.055 40.800 -0.025 0.000 1.062 5 D HN 0.603 nan 8.370 nan 0.000 0.518 6 T N -0.608 113.937 114.554 -0.014 0.000 3.026 6 T HA -0.116 4.234 4.350 0.000 0.000 0.271 6 T C 1.884 176.570 174.700 -0.024 0.000 1.149 6 T CA 0.528 62.621 62.100 -0.012 0.000 1.088 6 T CB 0.213 69.078 68.868 -0.004 0.000 0.857 6 T HN 0.386 nan 8.240 nan 0.000 0.551 7 I N 0.868 121.418 120.570 -0.033 0.000 2.339 7 I HA 0.001 4.171 4.170 0.000 0.000 0.245 7 I C 2.893 178.966 176.117 -0.073 0.000 1.096 7 I CA 0.866 62.141 61.300 -0.041 0.000 1.408 7 I CB -0.353 37.626 38.000 -0.035 0.000 1.092 7 I HN 0.272 nan 8.210 nan 0.000 0.423 8 A N 0.599 123.359 122.820 -0.100 0.000 2.019 8 A HA -0.115 4.205 4.320 0.000 0.000 0.219 8 A C 2.402 179.820 177.584 -0.277 0.000 1.164 8 A CA 1.394 53.313 52.037 -0.195 0.000 0.644 8 A CB -0.701 18.183 19.000 -0.193 0.000 0.805 8 A HN 0.443 nan 8.150 nan 0.000 0.449 9 A N -0.234 122.504 122.820 -0.138 0.000 2.139 9 A HA -0.127 4.193 4.320 0.000 0.000 0.221 9 A C 1.081 178.640 177.584 -0.042 0.000 1.159 9 A CA 1.019 53.017 52.037 -0.066 0.000 0.662 9 A CB -0.277 18.721 19.000 -0.004 0.000 0.796 9 A HN 0.447 nan 8.150 nan 0.000 0.463 10 E N -0.036 120.118 120.200 -0.076 0.000 2.110 10 E HA 0.086 4.436 4.350 0.000 0.000 0.300 10 E C -0.162 176.429 176.600 -0.014 0.000 1.278 10 E CA 0.015 56.405 56.400 -0.016 0.000 1.365 10 E CB -0.339 29.351 29.700 -0.016 0.000 1.283 10 E HN 0.753 nan 8.360 nan 0.000 0.490 11 H N 0.122 119.206 119.070 0.023 0.000 2.544 11 H HA 0.048 4.604 4.556 0.000 0.000 0.269 11 H C 2.134 177.479 175.328 0.030 0.000 0.970 11 H CA 0.284 56.350 56.048 0.031 0.000 1.219 11 H CB 0.760 30.546 29.762 0.041 0.000 1.421 11 H HN 0.134 nan 8.280 nan 0.000 0.555 12 K N 0.926 121.413 120.400 0.144 0.000 2.057 12 K HA -0.221 4.099 4.320 0.000 0.000 0.206 12 K C 2.203 178.835 176.600 0.053 0.000 1.050 12 K CA 1.382 57.715 56.287 0.078 0.000 0.935 12 K CB 0.175 32.704 32.500 0.050 0.000 0.715 12 K HN 0.100 nan 8.250 nan 0.000 0.439 13 Q N 1.540 121.370 119.800 0.050 0.000 2.077 13 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 13 Q C 1.429 177.451 176.000 0.038 0.000 0.989 13 Q CA 2.241 58.065 55.803 0.035 0.000 0.853 13 Q CB -0.117 28.637 28.738 0.028 0.000 0.907 13 Q HN 0.390 nan 8.270 nan 0.000 0.418 14 E N -0.492 119.745 120.200 0.063 0.000 2.106 14 E HA -0.090 4.260 4.350 0.000 0.000 0.192 14 E C 1.859 178.481 176.600 0.036 0.000 0.984 14 E CA 1.027 57.458 56.400 0.053 0.000 0.806 14 E CB -0.293 29.456 29.700 0.081 0.000 0.750 14 E HN 0.494 nan 8.360 nan 0.000 0.458 15 A N 0.525 123.372 122.820 0.044 0.000 1.902 15 A HA -0.202 4.118 4.320 0.000 0.000 0.217 15 A C 2.312 179.901 177.584 0.009 0.000 1.181 15 A CA 1.683 53.737 52.037 0.029 0.000 0.623 15 A CB -0.632 18.384 19.000 0.028 0.000 0.818 15 A HN 0.181 nan 8.150 nan 0.000 0.443 16 S N -0.761 114.943 115.700 0.006 0.000 2.368 16 S HA -0.118 4.352 4.470 0.000 0.000 0.225 16 S C 1.931 176.526 174.600 -0.008 0.000 1.030 16 S CA 1.384 59.582 58.200 -0.004 0.000 0.999 16 S CB -0.418 62.782 63.200 -0.000 0.000 0.844 16 S HN 0.324 nan 8.310 nan 0.000 0.459 17 V N 2.162 122.071 119.914 -0.007 0.000 2.287 17 V HA -0.191 3.929 4.120 0.000 0.000 0.248 17 V C 2.208 178.269 176.094 -0.055 0.000 1.053 17 V CA 1.757 64.043 62.300 -0.024 0.000 1.027 17 V CB -0.649 31.164 31.823 -0.018 0.000 0.646 17 V HN 0.465 nan 8.190 nan 0.000 0.447 18 L N -0.964 120.233 121.223 -0.044 0.000 2.093 18 L HA -0.154 4.186 4.340 0.000 0.000 0.208 18 L C 2.439 179.294 176.870 -0.025 0.000 1.085 18 L CA 1.056 55.851 54.840 -0.076 0.000 0.755 18 L CB -0.611 41.474 42.059 0.045 0.000 0.904 18 L HN 0.345 nan 8.230 nan 0.000 0.435 19 L N 0.412 121.641 121.223 0.010 0.000 2.012 19 L HA -0.217 4.123 4.340 0.000 0.000 0.210 19 L C 2.218 179.097 176.870 0.015 0.000 1.073 19 L CA 1.899 56.752 54.840 0.021 0.000 0.748 19 L CB -0.648 41.406 42.059 -0.010 0.000 0.891 19 L HN 0.231 nan 8.230 nan 0.000 0.431 20 N N -0.579 118.114 118.700 -0.010 0.000 2.171 20 N HA -0.156 4.584 4.740 0.000 0.000 0.184 20 N C 1.772 177.269 175.510 -0.021 0.000 1.021 20 N CA 1.543 54.590 53.050 -0.005 0.000 0.854 20 N CB -0.555 37.926 38.487 -0.009 0.000 0.994 20 N HN 0.351 nan 8.380 nan 0.000 0.426 21 L N 0.640 121.808 121.223 -0.092 0.000 1.989 21 L HA -0.182 4.159 4.340 0.000 0.000 0.211 21 L C 1.821 178.620 176.870 -0.119 0.000 1.071 21 L CA 1.915 56.657 54.840 -0.164 0.000 0.749 21 L CB -0.522 41.336 42.059 -0.336 0.000 0.890 21 L HN 0.277 nan 8.230 nan 0.000 0.431 22 H N -1.557 117.527 119.070 0.024 0.000 2.428 22 H HA -0.008 4.548 4.556 0.000 0.000 0.296 22 H C 2.323 177.690 175.328 0.066 0.000 1.062 22 H CA 1.013 57.084 56.048 0.039 0.000 1.350 22 H CB 0.118 29.901 29.762 0.037 0.000 1.403 22 H HN 0.232 nan 8.280 nan 0.000 0.533 23 R N 0.400 120.996 120.500 0.160 0.000 2.081 23 R HA -0.149 4.191 4.340 0.000 0.000 0.235 23 R C 2.116 178.495 176.300 0.132 0.000 1.131 23 R CA 1.567 57.747 56.100 0.134 0.000 0.960 23 R CB -0.187 30.170 30.300 0.094 0.000 0.856 23 R HN 0.287 nan 8.270 nan 0.000 0.436 24 N N 0.836 119.599 118.700 0.104 0.000 2.104 24 N HA -0.213 4.527 4.740 0.000 0.000 0.190 24 N C 1.564 177.166 175.510 0.154 0.000 1.024 24 N CA 1.484 54.601 53.050 0.112 0.000 0.853 24 N CB 0.015 38.547 38.487 0.074 0.000 1.008 24 N HN -0.049 nan 8.380 nan 0.000 0.424 25 K N 0.192 120.674 120.400 0.136 0.000 2.063 25 K HA -0.044 4.276 4.320 0.000 0.000 0.208 25 K C 1.643 178.367 176.600 0.206 0.000 1.048 25 K CA 1.175 57.550 56.287 0.147 0.000 0.928 25 K CB -0.238 32.341 32.500 0.132 0.000 0.713 25 K HN 0.200 nan 8.250 nan 0.000 0.442 26 I N 1.237 121.934 120.570 0.212 0.000 2.233 26 I HA -0.207 3.963 4.170 0.000 0.000 0.243 26 I C 1.704 177.955 176.117 0.224 0.000 1.093 26 I CA 1.155 62.600 61.300 0.242 0.000 1.380 26 I CB -1.622 36.531 38.000 0.255 0.000 1.067 26 I HN 0.215 nan 8.210 nan 0.000 0.413 27 N N 0.938 119.747 118.700 0.182 0.000 2.037 27 N HA -0.277 4.463 4.740 0.000 0.000 0.196 27 N C 1.957 177.555 175.510 0.148 0.000 1.034 27 N CA 1.554 54.688 53.050 0.140 0.000 0.861 27 N CB -0.936 37.619 38.487 0.113 0.000 1.039 27 N HN 0.411 nan 8.380 nan 0.000 0.427 28 Y N 1.567 121.914 120.300 0.078 0.000 2.053 28 Y HA -0.229 4.321 4.550 0.000 0.000 0.277 28 Y C 2.371 178.316 175.900 0.075 0.000 1.159 28 Y CA 1.625 59.764 58.100 0.066 0.000 1.125 28 Y CB -0.484 38.010 38.460 0.057 0.000 0.969 28 Y HN 0.005 nan 8.280 nan 0.000 0.492 29 L N -0.315 121.130 121.223 0.371 0.000 1.990 29 L HA -0.305 4.035 4.340 0.000 0.000 0.213 29 L C 2.417 179.380 176.870 0.156 0.000 1.072 29 L CA 1.839 56.837 54.840 0.263 0.000 0.755 29 L CB -0.703 41.508 42.059 0.253 0.000 0.889 29 L HN 0.325 nan 8.230 nan 0.000 0.432 30 I N -0.378 120.298 120.570 0.178 0.000 2.099 30 I HA -0.250 3.920 4.170 0.000 0.000 0.239 30 I C 2.682 178.834 176.117 0.057 0.000 1.066 30 I CA 1.659 63.049 61.300 0.150 0.000 1.324 30 I CB -1.079 37.029 38.000 0.180 0.000 1.037 30 I HN 0.308 nan 8.210 nan 0.000 0.401 31 G N -0.004 108.796 108.800 -0.000 0.000 2.446 31 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 31 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 31 G C 1.558 176.393 174.900 -0.108 0.000 1.168 31 G CA 0.920 45.979 45.100 -0.067 0.000 0.771 31 G HN 0.441 nan 8.290 nan 0.000 0.551 32 E N -0.051 120.033 120.200 -0.194 0.000 2.085 32 E HA -0.092 4.258 4.350 0.000 0.000 0.194 32 E C 1.184 177.782 176.600 -0.004 0.000 0.994 32 E CA 0.980 57.287 56.400 -0.154 0.000 0.801 32 E CB -0.148 29.447 29.700 -0.175 0.000 0.743 32 E HN 0.378 nan 8.360 nan 0.000 0.453 39 S N 1.979 117.680 115.700 0.003 0.000 2.370 39 S HA 0.025 4.495 4.470 0.000 0.000 0.226 39 S C 1.979 176.577 174.600 -0.003 0.000 1.033 39 S CA 1.179 59.379 58.200 -0.000 0.000 1.011 39 S CB -0.468 62.732 63.200 -0.000 0.000 0.852 39 S HN 0.337 nan 8.310 nan 0.000 0.457 40 L N 1.558 122.780 121.223 -0.003 0.000 1.990 40 L HA -0.190 4.150 4.340 0.000 0.000 0.213 40 L C 2.822 179.691 176.870 -0.002 0.000 1.072 40 L CA 1.776 56.609 54.840 -0.011 0.000 0.755 40 L CB -1.035 41.015 42.059 -0.014 0.000 0.889 40 L HN 0.483 nan 8.230 nan 0.000 0.432 41 S N -0.240 115.471 115.700 0.018 0.000 2.399 41 S HA -0.155 4.315 4.470 0.000 0.000 0.231 41 S C 1.859 176.466 174.600 0.012 0.000 1.022 41 S CA 1.022 59.240 58.200 0.030 0.000 0.983 41 S CB -0.530 62.689 63.200 0.033 0.000 0.803 41 S HN 0.383 nan 8.310 nan 0.000 0.480 42 I N 1.469 122.040 120.570 0.003 0.000 2.406 42 I HA 0.055 4.225 4.170 0.000 0.000 0.249 42 I C 2.829 178.943 176.117 -0.006 0.000 1.122 42 I CA 0.987 62.285 61.300 -0.003 0.000 1.431 42 I CB -0.319 37.678 38.000 -0.004 0.000 1.087 42 I HN 0.452 nan 8.210 nan 0.000 0.424 43 A N 1.051 123.865 122.820 -0.010 0.000 2.132 43 A HA 0.159 4.479 4.320 0.000 0.000 0.213 43 A C 1.272 178.843 177.584 -0.021 0.000 1.154 43 A CA -0.146 51.882 52.037 -0.015 0.000 0.753 43 A CB -0.617 18.373 19.000 -0.017 0.000 0.826 43 A HN 0.444 nan 8.150 nan 0.000 0.469 44 I N -1.957 118.598 120.570 -0.024 0.000 2.692 44 I HA 0.253 4.423 4.170 0.000 0.000 0.284 44 I C -0.718 175.386 176.117 -0.022 0.000 1.159 44 I CA -0.500 60.778 61.300 -0.036 0.000 1.423 44 I CB 0.374 38.341 38.000 -0.055 0.000 1.380 44 I HN -0.082 nan 8.210 nan 0.000 0.580 45 D N 4.590 124.974 120.400 -0.026 0.000 2.225 45 D HA 0.321 4.961 4.640 0.000 0.000 0.248 45 D C -0.422 175.873 176.300 -0.008 0.000 1.096 45 D CA -0.425 53.565 54.000 -0.015 0.000 0.863 45 D CB 1.293 42.082 40.800 -0.018 0.000 1.156 45 D HN 0.461 nan 8.370 nan 0.000 0.450 46 R N 2.288 122.789 120.500 0.001 0.000 2.428 46 R HA 0.443 4.783 4.340 0.000 0.000 0.294 46 R C -1.879 174.426 176.300 0.008 0.000 1.000 46 R CA -1.229 54.878 56.100 0.011 0.000 0.960 46 R CB 0.741 31.049 30.300 0.013 0.000 1.076 46 R HN 0.313 nan 8.270 nan 0.000 0.475 47 P HA 0.077 nan 4.420 nan 0.000 0.276 47 P C -0.715 176.599 177.300 0.025 0.000 1.235 47 P CA -0.325 62.790 63.100 0.026 0.000 0.772 47 P CB 0.824 32.538 31.700 0.025 0.000 0.871 48 V N 3.878 123.819 119.914 0.045 0.000 2.557 48 V HA -0.072 4.048 4.120 0.000 0.000 0.301 48 V C 1.083 177.178 176.094 0.002 0.000 1.026 48 V CA 0.437 62.745 62.300 0.015 0.000 1.137 48 V CB -0.090 31.761 31.823 0.047 0.000 0.917 48 V HN 0.662 nan 8.190 nan 0.000 0.484 49 D N 4.096 124.473 120.400 -0.038 0.000 2.316 49 D HA 0.079 4.719 4.640 0.000 0.000 0.245 49 D C 0.833 177.094 176.300 -0.065 0.000 1.171 49 D CA -0.473 53.507 54.000 -0.033 0.000 0.856 49 D CB 1.409 42.189 40.800 -0.034 0.000 1.090 49 D HN 0.420 nan 8.370 nan 0.000 0.476 50 I N 5.136 125.692 120.570 -0.024 0.000 2.286 50 I HA -0.228 3.942 4.170 0.000 0.000 0.248 50 I C 2.160 178.248 176.117 -0.048 0.000 1.115 50 I CA 1.415 62.701 61.300 -0.024 0.000 1.392 50 I CB 0.028 38.062 38.000 0.058 0.000 1.065 50 I HN 0.395 nan 8.210 nan 0.000 0.418 51 K N 0.123 120.503 120.400 -0.034 0.000 2.103 51 K HA -0.147 4.173 4.320 0.000 0.000 0.204 51 K C 1.326 177.893 176.600 -0.055 0.000 1.052 51 K CA 0.455 56.722 56.287 -0.033 0.000 0.945 51 K CB -0.168 32.320 32.500 -0.019 0.000 0.722 51 K HN 0.157 nan 8.250 nan 0.000 0.443 55 S N 0.318 115.980 115.700 -0.063 0.000 2.428 55 S HA 0.017 4.487 4.470 0.000 0.000 0.230 55 S C 1.793 176.364 174.600 -0.049 0.000 1.014 55 S CA 1.038 59.211 58.200 -0.045 0.000 0.957 55 S CB -0.288 62.892 63.200 -0.033 0.000 0.784 55 S HN 0.432 nan 8.310 nan 0.000 0.499 56 I N 0.662 121.187 120.570 -0.074 0.000 2.252 56 I HA -0.117 4.054 4.170 0.000 0.000 0.245 56 I C 2.181 178.256 176.117 -0.069 0.000 1.102 56 I CA 0.807 62.063 61.300 -0.073 0.000 1.385 56 I CB -0.285 37.654 38.000 -0.102 0.000 1.064 56 I HN 0.273 nan 8.210 nan 0.000 0.414 57 L N 0.508 121.673 121.223 -0.097 0.000 2.046 57 L HA -0.215 4.125 4.340 0.000 0.000 0.208 57 L C 2.381 179.216 176.870 -0.059 0.000 1.077 57 L CA 1.778 56.550 54.840 -0.114 0.000 0.747 57 L CB -0.968 40.997 42.059 -0.156 0.000 0.896 57 L HN 0.240 nan 8.230 nan 0.000 0.432 58 E N -0.837 119.344 120.200 -0.032 0.000 2.051 58 E HA -0.252 4.098 4.350 0.000 0.000 0.192 58 E C 2.224 178.873 176.600 0.082 0.000 0.991 58 E CA 1.243 57.668 56.400 0.041 0.000 0.799 58 E CB -0.050 29.663 29.700 0.022 0.000 0.748 58 E HN 0.338 nan 8.360 nan 0.000 0.449 59 K N -0.061 120.358 120.400 0.032 0.000 2.057 59 K HA -0.103 4.217 4.320 0.000 0.000 0.207 59 K C 2.147 178.773 176.600 0.043 0.000 1.049 59 K CA 1.572 57.876 56.287 0.028 0.000 0.931 59 K CB 0.049 32.552 32.500 0.005 0.000 0.714 59 K HN 0.050 nan 8.250 nan 0.000 0.440 60 T N 0.428 115.005 114.554 0.039 0.000 2.788 60 T HA -0.148 4.202 4.350 0.000 0.000 0.268 60 T C 1.374 176.158 174.700 0.139 0.000 1.044 60 T CA 1.228 63.361 62.100 0.055 0.000 1.139 60 T CB -0.270 68.588 68.868 -0.016 0.000 0.867 60 T HN 0.242 nan 8.240 nan 0.000 0.454 61 F N 2.049 121.977 119.950 -0.037 0.000 2.293 61 F HA 0.147 4.674 4.527 0.000 0.000 0.297 61 F C 0.838 176.687 175.800 0.082 0.000 1.089 61 F CA 0.123 58.140 58.000 0.028 0.000 1.377 61 F CB -0.218 38.723 39.000 -0.099 0.000 1.051 61 F HN -0.027 nan 8.300 nan 0.000 0.511 62 D N 1.261 121.648 120.400 -0.022 0.000 2.533 62 D HA -0.091 4.550 4.640 0.000 0.000 0.236 62 D C 0.516 176.707 176.300 -0.182 0.000 1.137 62 D CA 0.965 54.887 54.000 -0.131 0.000 0.867 62 D CB 0.734 41.525 40.800 -0.016 0.000 1.170 62 D HN 0.314 nan 8.370 nan 0.000 0.474 63 S N 2.294 117.847 115.700 -0.245 0.000 3.581 63 S HA -0.191 4.279 4.470 0.000 0.000 0.354 63 S C -0.438 174.030 174.600 -0.220 0.000 1.059 63 S CA 0.598 58.680 58.200 -0.197 0.000 1.060 63 S CB -0.707 62.429 63.200 -0.107 0.000 0.908 63 S HN 0.553 nan 8.310 nan 0.000 0.475 64 E N 0.120 120.119 120.200 -0.336 0.000 2.593 64 E HA 0.192 4.542 4.350 0.000 0.000 0.232 64 E C -1.987 174.317 176.600 -0.494 0.000 1.026 64 E CA -1.719 54.465 56.400 -0.359 0.000 0.772 64 E CB 1.117 30.670 29.700 -0.245 0.000 1.310 64 E HN 0.212 nan 8.360 nan 0.000 0.413 65 P HA -0.168 nan 4.420 nan 0.000 0.230 65 P C 1.263 178.129 177.300 -0.723 0.000 1.158 65 P CA 0.599 63.453 63.100 -0.409 0.000 0.769 65 P CB 0.089 31.677 31.700 -0.187 0.000 0.807 66 R N -0.761 119.011 120.500 -1.213 0.000 2.152 66 R HA -0.064 4.276 4.340 0.000 0.000 0.232 66 R C 0.279 176.220 176.300 -0.599 0.000 1.117 66 R CA 0.704 55.961 56.100 -1.405 0.000 0.981 66 R CB -1.125 28.455 30.300 -1.201 0.000 0.870 66 R HN 0.073 nan 8.270 nan 0.000 0.451 67 F N 1.565 121.380 119.950 -0.225 0.000 2.410 67 F HA 0.179 4.706 4.527 0.000 0.000 0.348 67 F C 1.820 177.713 175.800 0.155 0.000 1.106 67 F CA -0.812 57.198 58.000 0.017 0.000 1.163 67 F CB 1.663 40.789 39.000 0.210 0.000 1.129 67 F HN -0.077 nan 8.300 nan 0.000 0.516 68 S N 1.849 117.738 115.700 0.315 0.000 2.357 68 S HA 0.303 4.773 4.470 0.000 0.000 0.221 68 S C 0.690 175.390 174.600 0.167 0.000 1.031 68 S CA 1.065 59.401 58.200 0.228 0.000 0.982 68 S CB -0.311 62.981 63.200 0.152 0.000 0.853 68 S HN 0.965 nan 8.310 nan 0.000 0.458 69 G N -0.104 108.704 108.800 0.013 0.000 2.451 69 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 69 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 69 G C -2.496 171.911 174.900 -0.821 0.000 1.427 69 G CA -0.717 44.044 45.100 -0.566 0.000 0.792 69 G HN 0.230 nan 8.290 nan 0.000 0.498 70 L N -0.025 120.435 121.223 -1.273 0.000 2.408 70 L HA 0.797 5.137 4.340 0.000 0.000 0.268 70 L C -1.281 174.947 176.870 -1.069 0.000 0.986 70 L CA -1.299 52.979 54.840 -0.937 0.000 0.820 70 L CB 1.611 43.294 42.059 -0.627 0.000 1.303 70 L HN 0.612 nan 8.230 nan 0.000 0.411 71 Y N 2.316 122.580 120.300 -0.060 0.000 2.553 71 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 71 Y C -0.841 175.163 175.900 0.174 0.000 1.019 71 Y CA -0.861 57.260 58.100 0.036 0.000 1.032 71 Y CB 2.078 40.557 38.460 0.032 0.000 1.284 71 Y HN 0.369 nan 8.280 nan 0.000 0.466 72 F N 2.501 122.550 119.950 0.166 0.000 2.508 72 F HA 0.771 5.298 4.527 0.000 0.000 0.325 72 F C -1.738 174.168 175.800 0.176 0.000 1.090 72 F CA -1.269 56.818 58.000 0.144 0.000 0.945 72 F CB 1.092 40.140 39.000 0.080 0.000 1.156 72 F HN 0.303 nan 8.300 nan 0.000 0.463 73 L N 5.146 126.201 121.223 -0.280 0.000 2.381 73 L HA 0.391 4.731 4.340 0.000 0.000 0.268 73 L C -0.402 176.329 176.870 -0.232 0.000 0.997 73 L CA -0.862 53.914 54.840 -0.105 0.000 0.818 73 L CB 1.622 43.753 42.059 0.119 0.000 1.310 73 L HN 0.733 nan 8.230 nan 0.000 0.416 74 N N 1.688 120.351 118.700 -0.062 0.000 2.322 74 N HA 0.282 5.022 4.740 0.000 0.000 0.270 74 N C 0.963 176.566 175.510 0.156 0.000 1.286 74 N CA 0.107 53.150 53.050 -0.011 0.000 0.948 74 N CB 0.110 38.611 38.487 0.023 0.000 1.164 74 N HN 0.594 nan 8.380 nan 0.000 0.551 75 A N -0.292 122.608 122.820 0.133 0.000 1.986 75 A HA -0.216 4.104 4.320 0.000 0.000 0.220 75 A C 1.765 179.527 177.584 0.297 0.000 1.171 75 A CA 1.702 53.870 52.037 0.219 0.000 0.640 75 A CB -0.736 18.326 19.000 0.104 0.000 0.811 75 A HN 0.756 nan 8.150 nan 0.000 0.451 76 K N -2.094 118.398 120.400 0.153 0.000 2.400 76 K HA 0.260 4.581 4.320 0.000 0.000 0.194 76 K C 1.115 177.668 176.600 -0.078 0.000 1.033 76 K CA 0.554 56.878 56.287 0.062 0.000 1.021 76 K CB 0.077 32.580 32.500 0.005 0.000 0.808 76 K HN 0.687 nan 8.250 nan 0.000 0.505 77 G N 1.645 110.406 108.800 -0.064 0.000 2.175 77 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 77 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 77 G C -0.697 174.032 174.900 -0.285 0.000 0.982 77 G CA -0.149 44.707 45.100 -0.406 0.000 0.641 77 G HN 0.247 nan 8.290 nan 0.000 0.527 78 D N 0.511 120.825 120.400 -0.143 0.000 2.424 78 D HA 0.360 5.000 4.640 0.000 0.000 0.244 78 D C 0.862 177.137 176.300 -0.041 0.000 1.134 78 D CA -0.055 53.890 54.000 -0.091 0.000 0.881 78 D CB 1.648 42.419 40.800 -0.050 0.000 1.191 78 D HN 0.123 nan 8.370 nan 0.000 0.445 79 V N 2.883 122.778 119.914 -0.032 0.000 2.421 79 V HA 0.026 4.146 4.120 0.000 0.000 0.271 79 V C 1.655 177.795 176.094 0.077 0.000 1.031 79 V CA 0.387 62.707 62.300 0.034 0.000 1.032 79 V CB 0.325 32.153 31.823 0.007 0.000 1.009 79 V HN 0.734 nan 8.190 nan 0.000 0.477 80 T N 1.330 115.965 114.554 0.135 0.000 3.037 80 T HA 0.516 4.866 4.350 0.000 0.000 0.251 80 T C 0.486 175.301 174.700 0.192 0.000 1.079 80 T CA 0.496 62.694 62.100 0.163 0.000 1.067 80 T CB 0.489 69.483 68.868 0.211 0.000 0.948 80 T HN 0.839 nan 8.240 nan 0.000 0.496 81 A N 0.367 123.329 122.820 0.237 0.000 2.520 81 A HA 0.780 5.100 4.320 0.000 0.000 0.298 81 A C -0.742 176.945 177.584 0.172 0.000 1.051 81 A CA -0.708 51.428 52.037 0.164 0.000 0.690 81 A CB 1.923 20.998 19.000 0.126 0.000 1.281 81 A HN 0.262 nan 8.150 nan 0.000 0.402 82 S N -0.024 115.724 115.700 0.080 0.000 2.562 82 S HA 0.481 4.952 4.470 0.000 0.000 0.274 82 S C 0.806 175.327 174.600 -0.131 0.000 1.160 82 S CA 0.334 58.581 58.200 0.080 0.000 0.933 82 S CB 1.169 64.514 63.200 0.241 0.000 1.100 82 S HN 1.634 nan 8.310 nan 0.000 0.468 83 T N 0.807 115.114 114.554 -0.412 0.000 3.035 83 T HA 0.100 4.450 4.350 0.000 0.000 0.268 83 T C 0.737 175.226 174.700 -0.351 0.000 1.109 83 T CA 0.754 62.558 62.100 -0.493 0.000 1.119 83 T CB -0.481 67.765 68.868 -1.037 0.000 0.900 83 T HN 0.553 nan 8.240 nan 0.000 0.503 84 T N 2.774 117.220 114.554 -0.179 0.000 2.767 84 T HA 0.331 4.682 4.350 0.000 0.000 0.288 84 T C -0.252 174.464 174.700 0.026 0.000 0.963 84 T CA -0.670 61.416 62.100 -0.024 0.000 1.019 84 T CB 1.678 70.620 68.868 0.122 0.000 0.923 84 T HN 0.459 nan 8.240 nan 0.000 0.468 85 E N 4.094 124.301 120.200 0.012 0.000 2.341 85 E HA 0.094 4.444 4.350 0.000 0.000 0.256 85 E C -0.618 175.998 176.600 0.028 0.000 1.125 85 E CA -0.251 56.161 56.400 0.020 0.000 0.939 85 E CB -0.005 29.705 29.700 0.017 0.000 0.991 85 E HN 0.503 nan 8.360 nan 0.000 0.458 86 L N 5.378 126.620 121.223 0.030 0.000 2.349 86 L HA 0.178 4.519 4.340 0.000 0.000 0.275 86 L C 1.124 178.002 176.870 0.013 0.000 1.115 86 L CA -0.181 54.673 54.840 0.022 0.000 0.820 86 L CB 0.946 43.018 42.059 0.021 0.000 1.135 86 L HN 0.633 nan 8.230 nan 0.000 0.445 87 K N 0.422 120.826 120.400 0.008 0.000 2.361 87 K HA 0.110 4.430 4.320 0.000 0.000 0.194 87 K C 0.412 177.012 176.600 0.000 0.000 1.032 87 K CA 0.185 56.475 56.287 0.006 0.000 1.048 87 K CB 0.674 33.178 32.500 0.007 0.000 0.842 87 K HN 0.608 nan 8.250 nan 0.000 0.526 88 T N 0.298 114.849 114.554 -0.004 0.000 2.841 88 T HA 0.292 4.642 4.350 0.000 0.000 0.296 88 T C -1.737 172.954 174.700 -0.015 0.000 1.166 88 T CA -1.043 61.051 62.100 -0.010 0.000 1.007 88 T CB 1.189 70.047 68.868 -0.015 0.000 1.253 88 T HN 0.056 nan 8.240 nan 0.000 0.511 89 K N 1.281 121.670 120.400 -0.019 0.000 2.319 89 K HA 0.578 4.898 4.320 0.000 0.000 0.265 89 K C -1.211 175.364 176.600 -0.043 0.000 1.000 89 K CA -0.214 56.057 56.287 -0.026 0.000 0.943 89 K CB 0.606 33.091 32.500 -0.026 0.000 0.950 89 K HN 0.270 nan 8.250 nan 0.000 0.485 90 V N 2.761 122.641 119.914 -0.057 0.000 2.638 90 V HA 0.330 4.450 4.120 0.000 0.000 0.306 90 V C -1.057 174.970 176.094 -0.112 0.000 1.052 90 V CA -0.890 61.358 62.300 -0.087 0.000 0.885 90 V CB 1.543 33.303 31.823 -0.105 0.000 0.999 90 V HN 0.992 nan 8.190 nan 0.000 0.424 91 N N 3.246 121.861 118.700 -0.141 0.000 2.314 91 N HA 0.626 5.367 4.740 0.000 0.000 0.304 91 N C -0.097 175.253 175.510 -0.268 0.000 1.073 91 N CA -0.657 52.270 53.050 -0.205 0.000 0.822 91 N CB 1.756 40.123 38.487 -0.199 0.000 1.280 91 N HN 0.617 nan 8.380 nan 0.000 0.489 92 L N 2.407 123.392 121.223 -0.396 0.000 2.906 92 L HA 0.396 4.736 4.340 0.000 0.000 0.255 92 L C 1.629 178.016 176.870 -0.804 0.000 1.166 92 L CA -0.105 54.459 54.840 -0.460 0.000 0.977 92 L CB 0.181 42.064 42.059 -0.293 0.000 1.313 92 L HN 0.670 nan 8.230 nan 0.000 0.549 93 A N 0.991 123.224 122.820 -0.979 0.000 2.076 93 A HA -0.232 4.088 4.320 0.000 0.000 0.220 93 A C 1.926 179.147 177.584 -0.605 0.000 1.160 93 A CA 1.949 53.217 52.037 -1.282 0.000 0.653 93 A CB -0.352 18.143 19.000 -0.840 0.000 0.801 93 A HN 0.613 nan 8.150 nan 0.000 0.455 94 D N -0.568 119.574 120.400 -0.430 0.000 2.317 94 D HA -0.083 4.557 4.640 0.000 0.000 0.211 94 D C 0.428 176.559 176.300 -0.282 0.000 0.966 94 D CA 0.106 53.942 54.000 -0.273 0.000 0.876 94 D CB -0.331 40.343 40.800 -0.210 0.000 0.927 94 D HN 0.169 nan 8.370 nan 0.000 0.519 95 R N 1.176 121.421 120.500 -0.424 0.000 2.590 95 R HA 0.139 4.479 4.340 0.000 0.000 0.274 95 R C 1.338 177.404 176.300 -0.390 0.000 1.061 95 R CA -0.098 55.701 56.100 -0.502 0.000 1.081 95 R CB 0.655 30.397 30.300 -0.931 0.000 0.984 95 R HN 0.014 nan 8.270 nan 0.000 0.448 96 S N 2.419 117.981 115.700 -0.229 0.000 2.359 96 S HA -0.213 4.257 4.470 0.000 0.000 0.223 96 S C 1.691 176.259 174.600 -0.053 0.000 1.039 96 S CA 2.138 60.285 58.200 -0.089 0.000 1.042 96 S CB -0.380 62.821 63.200 0.001 0.000 0.915 96 S HN 0.712 nan 8.310 nan 0.000 0.439 97 F N 0.962 120.920 119.950 0.013 0.000 2.202 97 F HA -0.043 4.484 4.527 0.000 0.000 0.301 97 F C 1.872 177.694 175.800 0.037 0.000 1.082 97 F CA 0.914 58.938 58.000 0.040 0.000 1.313 97 F CB -0.989 38.055 39.000 0.072 0.000 1.024 97 F HN 0.226 nan 8.300 nan 0.000 0.495 98 F N 1.006 120.489 119.950 -0.778 0.000 2.128 98 F HA 0.013 4.540 4.527 0.000 0.000 0.295 98 F C 2.137 177.764 175.800 -0.289 0.000 1.100 98 F CA 1.469 59.120 58.000 -0.581 0.000 1.260 98 F CB -0.410 38.086 39.000 -0.840 0.000 1.009 98 F HN -0.044 nan 8.300 nan 0.000 0.476 99 I N 0.683 121.240 120.570 -0.022 0.000 2.208 99 I HA -0.340 3.830 4.170 0.000 0.000 0.245 99 I C 2.518 178.594 176.117 -0.069 0.000 1.097 99 I CA 1.752 63.041 61.300 -0.018 0.000 1.363 99 I CB -0.532 37.468 38.000 -0.001 0.000 1.051 99 I HN 0.129 nan 8.210 nan 0.000 0.413 100 K N 1.026 121.403 120.400 -0.038 0.000 2.057 100 K HA -0.147 4.173 4.320 0.000 0.000 0.206 100 K C 2.217 178.809 176.600 -0.013 0.000 1.050 100 K CA 1.311 57.594 56.287 -0.007 0.000 0.935 100 K CB -0.078 32.444 32.500 0.036 0.000 0.715 100 K HN 0.294 nan 8.250 nan 0.000 0.439 101 A N 1.592 124.403 122.820 -0.016 0.000 1.902 101 A HA -0.200 4.120 4.320 0.000 0.000 0.217 101 A C 2.030 179.608 177.584 -0.009 0.000 1.181 101 A CA 1.782 53.834 52.037 0.026 0.000 0.623 101 A CB -0.471 18.603 19.000 0.124 0.000 0.818 101 A HN 0.352 nan 8.150 nan 0.000 0.443 102 K N -0.438 119.882 120.400 -0.133 0.000 2.032 102 K HA -0.232 4.088 4.320 0.000 0.000 0.209 102 K C 2.102 178.667 176.600 -0.059 0.000 1.048 102 K CA 1.970 58.191 56.287 -0.110 0.000 0.927 102 K CB -0.145 32.208 32.500 -0.246 0.000 0.712 102 K HN 0.645 nan 8.250 nan 0.000 0.441 103 E N -0.787 119.382 120.200 -0.051 0.000 2.086 103 E HA -0.109 4.241 4.350 0.000 0.000 0.190 103 E C 1.658 178.245 176.600 -0.021 0.000 0.975 103 E CA 1.488 57.871 56.400 -0.028 0.000 0.813 103 E CB 0.137 29.825 29.700 -0.020 0.000 0.768 103 E HN 0.496 nan 8.360 nan 0.000 0.457 104 T N -1.395 113.149 114.554 -0.017 0.000 2.985 104 T HA -0.000 4.350 4.350 0.000 0.000 0.266 104 T C 0.892 175.582 174.700 -0.017 0.000 1.076 104 T CA 0.655 62.748 62.100 -0.011 0.000 1.135 104 T CB -0.170 68.698 68.868 -0.000 0.000 0.890 104 T HN 0.151 nan 8.240 nan 0.000 0.480 105 K N 0.553 120.938 120.400 -0.025 0.000 3.048 105 K HA -0.147 4.173 4.320 0.000 0.000 0.274 105 K C -0.517 176.067 176.600 -0.026 0.000 1.098 105 K CA 0.754 57.017 56.287 -0.040 0.000 0.807 105 K CB -0.890 31.582 32.500 -0.047 0.000 1.217 105 K HN 0.417 nan 8.250 nan 0.000 0.477 106 K N 0.298 120.694 120.400 -0.008 0.000 2.238 106 K HA 0.324 4.644 4.320 0.000 0.000 0.239 106 K C 0.304 176.917 176.600 0.021 0.000 0.987 106 K CA -0.659 55.630 56.287 0.002 0.000 0.857 106 K CB 0.878 33.380 32.500 0.003 0.000 1.154 106 K HN -0.134 nan 8.250 nan 0.000 0.439 107 T N 0.906 115.473 114.554 0.022 0.000 2.934 107 T HA 0.161 4.511 4.350 0.000 0.000 0.306 107 T C 0.074 174.802 174.700 0.048 0.000 1.042 107 T CA -0.093 62.030 62.100 0.037 0.000 1.145 107 T CB 0.216 69.099 68.868 0.024 0.000 0.982 107 T HN 0.148 nan 8.240 nan 0.000 0.544 108 V N 4.817 124.774 119.914 0.072 0.000 2.604 108 V HA 0.460 4.580 4.120 0.000 0.000 0.305 108 V C -0.401 175.733 176.094 0.067 0.000 1.043 108 V CA -0.972 61.380 62.300 0.086 0.000 0.888 108 V CB 1.943 33.857 31.823 0.151 0.000 0.995 108 V HN 0.673 nan 8.190 nan 0.000 0.429 109 I N 3.636 124.243 120.570 0.062 0.000 2.354 109 I HA 0.380 4.550 4.170 0.000 0.000 0.286 109 I C 0.613 176.794 176.117 0.107 0.000 1.007 109 I CA -0.148 61.195 61.300 0.070 0.000 1.167 109 I CB 1.394 39.421 38.000 0.045 0.000 1.320 109 I HN 0.751 nan 8.210 nan 0.000 0.458 110 S N 4.246 120.052 115.700 0.176 0.000 2.614 110 S HA 0.300 4.770 4.470 0.000 0.000 0.265 110 S C 0.007 174.791 174.600 0.306 0.000 1.303 110 S CA -0.499 57.866 58.200 0.275 0.000 1.000 110 S CB 1.760 65.186 63.200 0.376 0.000 0.935 110 S HN 0.579 nan 8.310 nan 0.000 0.551 111 D N 0.594 121.200 120.400 0.342 0.000 2.384 111 D HA 0.280 4.920 4.640 0.000 0.000 0.244 111 D C 0.300 176.995 176.300 0.658 0.000 1.251 111 D CA 0.018 54.302 54.000 0.474 0.000 0.961 111 D CB 1.060 42.097 40.800 0.395 0.000 1.116 111 D HN 0.732 nan 8.370 nan 0.000 0.484 112 S N 0.074 116.185 115.700 0.686 0.000 2.610 112 S HA 0.604 5.074 4.470 0.000 0.000 0.273 112 S C -0.512 174.390 174.600 0.504 0.000 1.274 112 S CA -0.374 58.165 58.200 0.566 0.000 1.023 112 S CB 0.663 64.075 63.200 0.352 0.000 0.962 112 S HN 0.514 nan 8.310 nan 0.000 0.523 113 Y N -1.272 119.178 120.300 0.250 0.000 2.853 113 Y HA 0.716 5.266 4.550 0.000 0.000 0.326 113 Y C -0.532 175.459 175.900 0.152 0.000 1.384 113 Y CA -1.266 56.940 58.100 0.176 0.000 1.077 113 Y CB 0.807 39.371 38.460 0.175 0.000 1.395 113 Y HN 0.599 nan 8.280 nan 0.000 0.451 114 S N 1.473 117.281 115.700 0.180 0.000 2.452 114 S HA 0.347 4.818 4.470 0.000 0.000 0.284 114 S C -0.293 174.365 174.600 0.096 0.000 1.171 114 S CA -0.444 57.798 58.200 0.071 0.000 1.064 114 S CB 0.245 63.511 63.200 0.110 0.000 0.967 114 S HN 0.812 nan 8.310 nan 0.000 0.484 115 S N 3.958 119.634 115.700 -0.040 0.000 2.537 115 S HA 0.145 4.615 4.470 0.000 0.000 0.286 115 S C 1.462 176.114 174.600 0.087 0.000 1.299 115 S CA -0.226 57.991 58.200 0.029 0.000 1.067 115 S CB 0.349 63.539 63.200 -0.017 0.000 0.864 115 S HN 0.852 nan 8.310 nan 0.000 0.494 116 R N 3.131 123.700 120.500 0.116 0.000 2.148 116 R HA -0.010 4.330 4.340 0.000 0.000 0.227 116 R C 1.628 177.931 176.300 0.006 0.000 1.103 116 R CA 1.502 57.632 56.100 0.050 0.000 0.983 116 R CB -0.214 30.099 30.300 0.022 0.000 0.874 116 R HN 0.757 nan 8.270 nan 0.000 0.451 117 I N -0.940 119.619 120.570 -0.018 0.000 2.480 117 I HA -0.144 4.026 4.170 0.000 0.000 0.251 117 I C 2.050 178.175 176.117 0.013 0.000 1.124 117 I CA 1.348 62.629 61.300 -0.032 0.000 1.444 117 I CB 0.110 38.043 38.000 -0.111 0.000 1.098 117 I HN 0.178 nan 8.210 nan 0.000 0.428 118 T N -3.465 111.106 114.554 0.029 0.000 2.975 118 T HA 0.319 4.669 4.350 0.000 0.000 0.257 118 T C 1.574 176.295 174.700 0.035 0.000 1.003 118 T CA 0.425 62.550 62.100 0.041 0.000 0.932 118 T CB 0.780 69.684 68.868 0.061 0.000 1.087 118 T HN 0.400 nan 8.240 nan 0.000 0.512 119 G N 1.742 110.561 108.800 0.032 0.000 2.175 119 G HA2 -0.228 3.732 3.960 0.000 0.000 0.265 119 G HA3 -0.228 3.732 3.960 0.000 0.000 0.265 119 G C -0.094 174.824 174.900 0.030 0.000 0.979 119 G CA 0.322 45.442 45.100 0.033 0.000 0.663 119 G HN 0.675 nan 8.290 nan 0.000 0.533 120 Q N -0.160 119.654 119.800 0.024 0.000 2.215 120 Q HA 0.507 4.847 4.340 0.000 0.000 0.256 120 Q C -2.574 173.427 176.000 0.001 0.000 0.972 120 Q CA -2.385 53.432 55.803 0.023 0.000 0.889 120 Q CB 1.013 29.773 28.738 0.037 0.000 1.281 120 Q HN 0.138 nan 8.270 nan 0.000 0.456 121 P HA 0.154 nan 4.420 nan 0.000 0.267 121 P C -0.610 176.706 177.300 0.028 0.000 1.209 121 P CA 0.300 63.409 63.100 0.015 0.000 0.763 121 P CB 0.268 31.996 31.700 0.047 0.000 0.816 122 I N 0.351 120.898 120.570 -0.037 0.000 3.102 122 I HA 0.766 4.937 4.170 0.000 0.000 0.310 122 I C -1.070 175.135 176.117 0.147 0.000 1.246 122 I CA -1.488 59.824 61.300 0.020 0.000 0.979 122 I CB 2.266 40.184 38.000 -0.136 0.000 1.267 122 I HN 0.229 nan 8.210 nan 0.000 0.451 123 F N 0.324 120.330 119.950 0.093 0.000 2.620 123 F HA 0.942 5.469 4.527 0.000 0.000 0.320 123 F C -0.561 175.299 175.800 0.100 0.000 1.069 123 F CA -0.562 57.543 58.000 0.175 0.000 0.953 123 F CB 1.852 41.062 39.000 0.349 0.000 1.322 123 F HN 0.741 nan 8.300 nan 0.000 0.479 124 T N -0.170 114.351 114.554 -0.055 0.000 2.907 124 T HA 0.718 5.069 4.350 0.000 0.000 0.292 124 T C -1.092 173.449 174.700 -0.264 0.000 1.043 124 T CA -0.694 61.229 62.100 -0.294 0.000 1.003 124 T CB 1.684 70.296 68.868 -0.428 0.000 1.084 124 T HN 0.733 nan 8.240 nan 0.000 0.483 125 I N 2.023 122.449 120.570 -0.240 0.000 2.339 125 I HA 0.471 4.641 4.170 0.000 0.000 0.290 125 I C -0.108 175.939 176.117 -0.116 0.000 0.994 125 I CA -0.753 60.473 61.300 -0.124 0.000 1.191 125 I CB 1.314 39.277 38.000 -0.063 0.000 1.343 125 I HN 0.803 nan 8.210 nan 0.000 0.458 126 C N 7.552 126.816 119.300 -0.059 0.000 2.369 126 C HA 0.727 5.187 4.460 0.000 0.000 0.322 126 C C -0.433 174.624 174.990 0.111 0.000 1.258 126 C CA -0.283 58.764 59.018 0.049 0.000 1.487 126 C CB 0.705 28.540 27.740 0.159 0.000 2.165 126 C HN 0.557 nan 8.230 nan 0.000 0.483 127 V N 9.145 129.135 119.914 0.125 0.000 2.407 127 V HA 0.466 4.586 4.120 0.000 0.000 0.291 127 V C -2.020 174.118 176.094 0.073 0.000 1.018 127 V CA -1.183 61.168 62.300 0.085 0.000 0.842 127 V CB 1.841 33.696 31.823 0.053 0.000 0.996 127 V HN 0.809 nan 8.190 nan 0.000 0.426 128 P HA 0.151 nan 4.420 nan 0.000 0.276 128 P C -0.515 176.662 177.300 -0.205 0.000 1.230 128 P CA 0.102 63.059 63.100 -0.239 0.000 0.776 128 P CB 1.778 33.341 31.700 -0.228 0.000 0.888 129 V N 5.125 124.871 119.914 -0.280 0.000 2.394 129 V HA 0.414 4.534 4.120 0.000 0.000 0.282 129 V C -0.627 175.376 176.094 -0.152 0.000 1.031 129 V CA -0.640 61.582 62.300 -0.130 0.000 0.881 129 V CB 0.351 32.175 31.823 0.002 0.000 0.982 129 V HN 0.326 nan 8.190 nan 0.000 0.451 130 L N 4.653 125.820 121.223 -0.093 0.000 2.358 130 L HA 0.642 4.982 4.340 0.000 0.000 0.268 130 L C 0.151 176.991 176.870 -0.050 0.000 1.032 130 L CA -0.706 54.084 54.840 -0.084 0.000 0.805 130 L CB 1.616 43.633 42.059 -0.069 0.000 1.253 130 L HN 0.617 nan 8.230 nan 0.000 0.452 131 D N -0.957 119.415 120.400 -0.045 0.000 2.506 131 D HA 0.209 4.849 4.640 0.000 0.000 0.272 131 D C 0.904 177.192 176.300 -0.021 0.000 1.214 131 D CA -0.127 53.856 54.000 -0.028 0.000 1.067 131 D CB 1.489 42.273 40.800 -0.028 0.000 1.117 131 D HN 0.506 nan 8.370 nan 0.000 0.578 132 S N -0.273 115.418 115.700 -0.015 0.000 2.387 132 S HA -0.148 4.322 4.470 0.000 0.000 0.226 132 S C 1.327 175.918 174.600 -0.014 0.000 1.026 132 S CA 0.795 58.988 58.200 -0.012 0.000 0.972 132 S CB -0.251 62.944 63.200 -0.008 0.000 0.814 132 S HN 0.558 nan 8.310 nan 0.000 0.477 133 K N 0.908 121.299 120.400 -0.014 0.000 2.437 133 K HA 0.323 4.644 4.320 0.000 0.000 0.198 133 K C 0.125 176.713 176.600 -0.019 0.000 1.024 133 K CA -0.319 55.959 56.287 -0.015 0.000 1.148 133 K CB -0.036 32.456 32.500 -0.012 0.000 0.860 133 K HN 0.088 nan 8.250 nan 0.000 0.515 134 R N 0.766 121.251 120.500 -0.025 0.000 3.872 134 R HA -0.091 4.249 4.340 0.000 0.000 0.341 134 R C -1.010 175.266 176.300 -0.041 0.000 1.172 134 R CA 0.461 56.541 56.100 -0.033 0.000 0.901 134 R CB -1.857 28.426 30.300 -0.028 0.000 1.422 134 R HN 0.461 nan 8.270 nan 0.000 0.523 135 N N 0.915 119.591 118.700 -0.040 0.000 2.520 135 N HA 0.118 4.859 4.740 0.000 0.000 0.273 135 N C 0.328 175.789 175.510 -0.082 0.000 1.155 135 N CA 0.009 53.030 53.050 -0.048 0.000 0.967 135 N CB 1.018 39.486 38.487 -0.032 0.000 1.092 135 N HN -0.100 nan 8.380 nan 0.000 0.457 136 V N 2.007 121.854 119.914 -0.113 0.000 2.485 136 V HA -0.012 4.108 4.120 0.000 0.000 0.287 136 V C 1.469 177.447 176.094 -0.194 0.000 1.022 136 V CA 0.442 62.612 62.300 -0.217 0.000 1.067 136 V CB 0.576 32.222 31.823 -0.294 0.000 0.967 136 V HN 0.752 nan 8.190 nan 0.000 0.479 137 T N 3.266 117.687 114.554 -0.222 0.000 3.056 137 T HA 0.176 4.526 4.350 0.000 0.000 0.241 137 T C 0.123 174.724 174.700 -0.166 0.000 1.006 137 T CA 0.653 62.676 62.100 -0.127 0.000 1.115 137 T CB 0.197 69.026 68.868 -0.065 0.000 0.939 137 T HN 0.886 nan 8.240 nan 0.000 0.462 138 D N -1.892 118.306 120.400 -0.338 0.000 2.692 138 D HA 0.480 5.120 4.640 0.000 0.000 0.303 138 D C -1.823 174.093 176.300 -0.640 0.000 1.278 138 D CA -0.585 53.166 54.000 -0.415 0.000 0.852 138 D CB 1.512 42.006 40.800 -0.511 0.000 1.375 138 D HN 0.120 nan 8.370 nan 0.000 0.453 139 Y N -0.076 120.002 120.300 -0.370 0.000 2.457 139 Y HA 0.500 5.050 4.550 0.000 0.000 0.343 139 Y C -0.821 175.047 175.900 -0.054 0.000 0.994 139 Y CA -1.039 56.986 58.100 -0.125 0.000 1.031 139 Y CB 1.465 39.938 38.460 0.022 0.000 1.246 139 Y HN 0.029 nan 8.280 nan 0.000 0.449 140 L N 4.060 125.429 121.223 0.244 0.000 2.292 140 L HA 0.676 5.016 4.340 0.000 0.000 0.284 140 L C -0.860 176.128 176.870 0.197 0.000 1.065 140 L CA -0.890 54.109 54.840 0.265 0.000 0.806 140 L CB 1.082 43.261 42.059 0.200 0.000 1.175 140 L HN 0.376 nan 8.230 nan 0.000 0.431 141 V N 2.857 122.876 119.914 0.175 0.000 2.482 141 V HA 0.620 4.741 4.120 0.000 0.000 0.295 141 V C -0.151 175.957 176.094 0.023 0.000 1.026 141 V CA -0.572 61.800 62.300 0.119 0.000 0.856 141 V CB 1.651 33.618 31.823 0.241 0.000 1.001 141 V HN 0.810 nan 8.190 nan 0.000 0.424 142 A N 3.940 126.711 122.820 -0.082 0.000 2.273 142 A HA 0.904 5.224 4.320 0.000 0.000 0.315 142 A C 0.087 177.601 177.584 -0.117 0.000 1.256 142 A CA -0.318 51.609 52.037 -0.184 0.000 0.851 142 A CB 1.152 20.009 19.000 -0.239 0.000 1.172 142 A HN 1.294 nan 8.150 nan 0.000 0.508 143 A N 3.490 126.285 122.820 -0.041 0.000 2.260 143 A HA 0.686 5.006 4.320 0.000 0.000 0.314 143 A C -0.339 177.275 177.584 0.050 0.000 1.257 143 A CA -0.303 51.733 52.037 -0.001 0.000 0.871 143 A CB 0.048 19.142 19.000 0.157 0.000 1.166 143 A HN 0.760 nan 8.150 nan 0.000 0.522 144 I N 2.012 122.504 120.570 -0.129 0.000 2.392 144 I HA 0.165 4.336 4.170 0.000 0.000 0.295 144 I C 0.197 176.347 176.117 0.055 0.000 0.985 144 I CA -0.355 60.908 61.300 -0.063 0.000 1.221 144 I CB 1.853 39.663 38.000 -0.317 0.000 1.366 144 I HN 0.687 nan 8.210 nan 0.000 0.467 145 Q N 5.453 125.323 119.800 0.117 0.000 2.307 145 Q HA 0.159 4.499 4.340 0.000 0.000 0.261 145 Q C 0.910 177.042 176.000 0.220 0.000 1.051 145 Q CA -0.322 55.570 55.803 0.149 0.000 0.911 145 Q CB 1.172 29.983 28.738 0.121 0.000 1.227 145 Q HN 0.572 nan 8.270 nan 0.000 0.418 146 I N 2.187 122.891 120.570 0.224 0.000 2.194 146 I HA -0.301 3.869 4.170 0.000 0.000 0.246 146 I C 1.283 177.388 176.117 -0.020 0.000 1.093 146 I CA 1.469 62.882 61.300 0.188 0.000 1.355 146 I CB -0.673 37.425 38.000 0.165 0.000 1.046 146 I HN 0.639 nan 8.210 nan 0.000 0.413 147 D N -0.430 119.964 120.400 -0.011 0.000 2.263 147 D HA -0.229 4.411 4.640 0.000 0.000 0.208 147 D C 2.042 178.291 176.300 -0.085 0.000 0.971 147 D CA 0.916 54.863 54.000 -0.088 0.000 0.867 147 D CB -0.380 40.404 40.800 -0.027 0.000 0.929 147 D HN 0.460 nan 8.370 nan 0.000 0.492 148 Y N 1.402 121.641 120.300 -0.102 0.000 2.200 148 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 148 Y C 2.097 177.912 175.900 -0.141 0.000 1.137 148 Y CA 1.166 59.208 58.100 -0.096 0.000 1.163 148 Y CB -0.265 38.163 38.460 -0.054 0.000 0.988 148 Y HN -0.115 nan 8.280 nan 0.000 0.518 149 L N 0.487 121.634 121.223 -0.127 0.000 2.017 149 L HA -0.242 4.098 4.340 0.000 0.000 0.208 149 L C 2.630 179.140 176.870 -0.601 0.000 1.073 149 L CA 2.043 56.717 54.840 -0.277 0.000 0.745 149 L CB -0.739 41.296 42.059 -0.040 0.000 0.894 149 L HN 0.179 nan 8.230 nan 0.000 0.432 150 K N 0.402 120.253 120.400 -0.915 0.000 2.009 150 K HA -0.200 4.120 4.320 0.000 0.000 0.210 150 K C 1.975 178.297 176.600 -0.465 0.000 1.049 150 K CA 1.789 57.497 56.287 -0.966 0.000 0.929 150 K CB -0.022 31.958 32.500 -0.867 0.000 0.714 150 K HN 0.263 nan 8.250 nan 0.000 0.440 151 N N 1.328 119.812 118.700 -0.360 0.000 2.104 151 N HA -0.191 4.550 4.740 0.000 0.000 0.190 151 N C 1.808 177.152 175.510 -0.277 0.000 1.024 151 N CA 1.217 54.113 53.050 -0.257 0.000 0.853 151 N CB -0.442 37.931 38.487 -0.191 0.000 1.008 151 N HN 0.244 nan 8.380 nan 0.000 0.424 152 L N 0.877 121.865 121.223 -0.392 0.000 2.046 152 L HA 0.008 4.348 4.340 0.000 0.000 0.208 152 L C 1.947 178.672 176.870 -0.242 0.000 1.077 152 L CA 1.377 56.003 54.840 -0.356 0.000 0.747 152 L CB -0.568 41.170 42.059 -0.534 0.000 0.896 152 L HN 0.066 nan 8.230 nan 0.000 0.432 153 I N 0.077 120.471 120.570 -0.293 0.000 2.202 153 I HA -0.288 3.882 4.170 0.000 0.000 0.242 153 I C 2.336 178.286 176.117 -0.278 0.000 1.091 153 I CA 1.707 62.773 61.300 -0.390 0.000 1.368 153 I CB -0.465 37.274 38.000 -0.436 0.000 1.058 153 I HN 0.473 nan 8.210 nan 0.000 0.410 154 N N 1.111 119.687 118.700 -0.207 0.000 2.104 154 N HA -0.214 4.527 4.740 0.000 0.000 0.190 154 N C 1.849 177.300 175.510 -0.098 0.000 1.024 154 N CA 1.195 54.164 53.050 -0.133 0.000 0.853 154 N CB -0.155 38.262 38.487 -0.117 0.000 1.008 154 N HN 0.142 nan 8.380 nan 0.000 0.424 155 L N -0.034 121.126 121.223 -0.105 0.000 2.127 155 L HA -0.080 4.260 4.340 0.000 0.000 0.211 155 L C 1.857 178.705 176.870 -0.037 0.000 1.089 155 L CA 1.158 55.956 54.840 -0.071 0.000 0.757 155 L CB -0.130 41.880 42.059 -0.083 0.000 0.899 155 L HN 0.312 nan 8.230 nan 0.000 0.434 156 L N -2.499 118.715 121.223 -0.016 0.000 2.249 156 L HA 0.057 4.397 4.340 0.000 0.000 0.207 156 L C 0.678 177.588 176.870 0.067 0.000 1.090 156 L CA 0.329 55.200 54.840 0.052 0.000 0.802 156 L CB 0.114 42.270 42.059 0.163 0.000 0.947 156 L HN -0.002 nan 8.230 nan 0.000 0.453 157 S N -0.744 114.980 115.700 0.040 0.000 2.300 157 S HA 0.252 4.722 4.470 0.000 0.000 0.172 157 S C -1.988 172.595 174.600 -0.027 0.000 1.484 157 S CA -0.655 57.569 58.200 0.041 0.000 1.265 157 S CB 0.777 64.060 63.200 0.138 0.000 1.313 157 S HN -0.016 nan 8.310 nan 0.000 0.387 158 P HA 0.016 nan 4.420 nan 0.000 0.223 158 P C 0.312 177.539 177.300 -0.122 0.000 1.151 158 P CA 0.930 63.991 63.100 -0.066 0.000 0.787 158 P CB 0.130 31.804 31.700 -0.043 0.000 0.788 159 D N -0.659 119.664 120.400 -0.129 0.000 2.427 159 D HA 0.141 4.781 4.640 0.000 0.000 0.224 159 D C -0.182 175.907 176.300 -0.351 0.000 1.157 159 D CA 0.186 54.031 54.000 -0.259 0.000 0.828 159 D CB 0.988 41.770 40.800 -0.030 0.000 0.974 159 D HN 0.044 nan 8.370 nan 0.000 0.498 160 V N 1.314 121.102 119.914 -0.210 0.000 2.656 160 V HA 0.191 4.311 4.120 0.000 0.000 0.307 160 V C -0.693 175.399 176.094 -0.004 0.000 1.051 160 V CA -1.069 61.191 62.300 -0.067 0.000 0.893 160 V CB 2.118 33.950 31.823 0.015 0.000 0.999 160 V HN -0.002 nan 8.190 nan 0.000 0.426 161 Y N 5.419 125.685 120.300 -0.056 0.000 2.336 161 Y HA 0.699 5.249 4.550 0.000 0.000 0.335 161 Y C -0.343 175.628 175.900 0.119 0.000 1.046 161 Y CA -0.854 57.231 58.100 -0.025 0.000 1.198 161 Y CB 0.801 39.200 38.460 -0.102 0.000 1.182 161 Y HN 0.521 nan 8.280 nan 0.000 0.502 162 I N 5.995 126.327 120.570 -0.397 0.000 2.533 162 I HA 0.337 4.507 4.170 0.000 0.000 0.290 162 I C -0.958 174.848 176.117 -0.517 0.000 1.056 162 I CA -0.749 60.367 61.300 -0.306 0.000 1.057 162 I CB 2.271 40.187 38.000 -0.141 0.000 1.240 162 I HN 0.522 nan 8.210 nan 0.000 0.423 163 E N 4.624 124.571 120.200 -0.422 0.000 2.212 163 E HA 0.661 5.011 4.350 0.000 0.000 0.268 163 E C -1.427 174.892 176.600 -0.469 0.000 0.902 163 E CA -0.820 55.318 56.400 -0.437 0.000 0.779 163 E CB 3.252 32.792 29.700 -0.266 0.000 1.172 163 E HN 0.208 nan 8.360 nan 0.000 0.409 164 V N 2.788 122.295 119.914 -0.678 0.000 2.540 164 V HA 0.490 4.610 4.120 0.000 0.000 0.302 164 V C -0.585 175.167 176.094 -0.571 0.000 1.035 164 V CA -0.732 61.154 62.300 -0.689 0.000 0.873 164 V CB 1.780 32.950 31.823 -1.087 0.000 0.992 164 V HN 0.398 nan 8.190 nan 0.000 0.428 165 V N 3.963 123.634 119.914 -0.404 0.000 2.888 165 V HA 0.486 4.606 4.120 0.000 0.000 0.309 165 V C -0.362 175.622 176.094 -0.184 0.000 1.114 165 V CA -0.909 61.222 62.300 -0.283 0.000 0.940 165 V CB 2.351 34.070 31.823 -0.174 0.000 1.021 165 V HN 1.053 nan 8.190 nan 0.000 0.426 166 N N 3.329 121.955 118.700 -0.124 0.000 2.418 166 N HA 0.193 4.933 4.740 0.000 0.000 0.283 166 N C 0.736 176.321 175.510 0.125 0.000 1.267 166 N CA -0.455 52.662 53.050 0.112 0.000 0.975 166 N CB 0.371 38.975 38.487 0.195 0.000 1.167 166 N HN 0.405 nan 8.380 nan 0.000 0.581 167 Q N -0.596 119.315 119.800 0.185 0.000 2.096 167 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 167 Q C 0.469 176.527 176.000 0.097 0.000 0.982 167 Q CA 1.594 57.487 55.803 0.149 0.000 0.850 167 Q CB -0.558 28.264 28.738 0.140 0.000 0.901 167 Q HN 0.642 nan 8.270 nan 0.000 0.422 168 D N -1.698 118.754 120.400 0.087 0.000 2.363 168 D HA 0.072 4.712 4.640 0.000 0.000 0.220 168 D C 0.860 177.185 176.300 0.042 0.000 0.994 168 D CA 0.992 55.029 54.000 0.062 0.000 0.890 168 D CB 0.275 41.114 40.800 0.064 0.000 0.906 168 D HN 0.420 nan 8.370 nan 0.000 0.530 169 G N 1.082 109.901 108.800 0.032 0.000 2.159 169 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 169 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 169 G C 0.504 175.396 174.900 -0.012 0.000 0.986 169 G CA 0.162 45.267 45.100 0.008 0.000 0.651 169 G HN 0.369 nan 8.290 nan 0.000 0.523 173 F N 1.165 120.944 119.950 -0.285 0.000 2.741 173 F HA 0.872 5.399 4.527 0.000 0.000 0.311 173 F C -1.198 174.493 175.800 -0.182 0.000 1.149 173 F CA -1.076 56.812 58.000 -0.187 0.000 0.930 173 F CB 1.060 39.962 39.000 -0.163 0.000 1.312 173 F HN 0.054 nan 8.300 nan 0.000 0.450 174 A N 1.067 123.970 122.820 0.139 0.000 2.423 174 A HA 0.884 5.204 4.320 0.000 0.000 0.304 174 A C -1.133 176.546 177.584 0.158 0.000 1.104 174 A CA -0.366 51.671 52.037 0.001 0.000 0.757 174 A CB 1.596 20.588 19.000 -0.013 0.000 1.313 174 A HN 1.550 nan 8.150 nan 0.000 0.423 175 S N 0.036 115.757 115.700 0.035 0.000 2.575 175 S HA 0.727 5.198 4.470 0.000 0.000 0.278 175 S C -0.049 174.581 174.600 0.049 0.000 1.139 175 S CA 0.868 59.094 58.200 0.044 0.000 0.954 175 S CB 0.840 64.050 63.200 0.018 0.000 1.054 175 S HN 2.869 nan 8.310 nan 0.000 0.483 176 G N 3.318 112.154 108.800 0.060 0.000 2.728 176 G HA2 -0.059 3.902 3.960 0.000 0.000 0.294 176 G HA3 -0.059 3.902 3.960 0.000 0.000 0.294 176 G C -1.580 173.400 174.900 0.133 0.000 1.342 176 G CA -0.793 44.333 45.100 0.043 0.000 0.866 176 G HN 0.825 nan 8.290 nan 0.000 0.534 177 Q N -0.027 119.775 119.800 0.003 0.000 2.331 177 Q HA 0.614 4.954 4.340 0.000 0.000 0.257 177 Q C 1.480 177.366 176.000 -0.191 0.000 0.957 177 Q CA 0.248 56.045 55.803 -0.009 0.000 0.923 177 Q CB 1.026 29.828 28.738 0.107 0.000 1.212 177 Q HN 1.398 nan 8.270 nan 0.000 0.443 178 A N 2.866 125.314 122.820 -0.621 0.000 1.997 178 A HA -0.274 4.046 4.320 0.000 0.000 0.221 178 A C 1.993 179.194 177.584 -0.638 0.000 1.172 178 A CA 2.363 53.613 52.037 -1.310 0.000 0.645 178 A CB -0.434 18.014 19.000 -0.920 0.000 0.813 178 A HN 0.773 nan 8.150 nan 0.000 0.454 179 S N -0.648 114.879 115.700 -0.288 0.000 2.400 179 S HA -0.243 4.227 4.470 0.000 0.000 0.232 179 S C 1.644 176.170 174.600 -0.124 0.000 1.025 179 S CA 1.274 59.370 58.200 -0.173 0.000 0.993 179 S CB -1.076 62.053 63.200 -0.120 0.000 0.808 179 S HN 0.773 nan 8.310 nan 0.000 0.478 180 H N 1.233 120.205 119.070 -0.163 0.000 2.543 180 H HA 0.134 4.690 4.556 0.000 0.000 0.286 180 H C 2.090 177.384 175.328 -0.057 0.000 1.037 180 H CA 0.975 56.977 56.048 -0.076 0.000 1.250 180 H CB -0.104 29.647 29.762 -0.018 0.000 1.373 180 H HN 0.637 nan 8.280 nan 0.000 0.580 181 A N 0.873 123.666 122.820 -0.044 0.000 2.275 181 A HA 0.021 4.342 4.320 0.000 0.000 0.212 181 A C 0.748 178.304 177.584 -0.046 0.000 1.201 181 A CA -0.214 51.774 52.037 -0.080 0.000 0.843 181 A CB 0.075 18.756 19.000 -0.532 0.000 0.873 181 A HN 0.291 nan 8.150 nan 0.000 0.492 182 E N 0.586 120.744 120.200 -0.070 0.000 2.493 182 E HA 0.140 4.490 4.350 0.000 0.000 0.255 182 E C -0.155 176.448 176.600 0.004 0.000 0.999 182 E CA 0.402 56.773 56.400 -0.049 0.000 0.934 182 E CB 0.142 29.801 29.700 -0.068 0.000 0.940 182 E HN 0.364 nan 8.360 nan 0.000 0.473 183 D N 2.119 122.531 120.400 0.021 0.000 3.068 183 D HA -0.161 4.480 4.640 0.000 0.000 0.218 183 D C -1.018 175.328 176.300 0.077 0.000 1.145 183 D CA 0.873 54.898 54.000 0.041 0.000 0.896 183 D CB -0.302 40.514 40.800 0.026 0.000 1.105 183 D HN 0.276 nan 8.370 nan 0.000 0.423 184 Q N 0.194 120.069 119.800 0.126 0.000 2.342 184 Q HA 0.463 4.803 4.340 0.000 0.000 0.267 184 Q C -0.089 176.047 176.000 0.227 0.000 1.038 184 Q CA -0.575 55.336 55.803 0.180 0.000 0.832 184 Q CB 1.612 30.499 28.738 0.247 0.000 1.323 184 Q HN 0.171 nan 8.270 nan 0.000 0.448 185 K N 3.028 123.502 120.400 0.122 0.000 2.234 185 K HA 0.348 4.668 4.320 0.000 0.000 0.282 185 K C -2.110 174.434 176.600 -0.094 0.000 1.039 185 K CA -1.412 54.901 56.287 0.043 0.000 0.928 185 K CB 0.682 33.189 32.500 0.012 0.000 1.039 185 K HN 0.344 nan 8.250 nan 0.000 0.470 186 P HA 0.078 nan 4.420 nan 0.000 0.276 186 P C -0.677 176.442 177.300 -0.303 0.000 1.252 186 P CA -0.482 62.231 63.100 -0.645 0.000 0.802 186 P CB 0.786 31.798 31.700 -1.146 0.000 1.035 187 V N 1.259 121.028 119.914 -0.241 0.000 2.439 187 V HA 0.354 4.474 4.120 0.000 0.000 0.282 187 V C 0.360 176.352 176.094 -0.170 0.000 1.039 187 V CA 0.228 62.441 62.300 -0.146 0.000 0.913 187 V CB 1.163 32.938 31.823 -0.081 0.000 0.983 187 V HN 0.610 nan 8.190 nan 0.000 0.460 188 S N 2.191 117.805 115.700 -0.142 0.000 2.569 188 S HA 0.954 5.424 4.470 0.000 0.000 0.280 188 S C -0.093 174.425 174.600 -0.136 0.000 1.111 188 S CA -0.382 57.717 58.200 -0.170 0.000 0.887 188 S CB 2.124 65.206 63.200 -0.197 0.000 1.095 188 S HN 1.217 nan 8.310 nan 0.000 0.476 189 G N 0.776 109.466 108.800 -0.183 0.000 2.596 189 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 189 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 189 G C -2.126 172.670 174.900 -0.173 0.000 1.513 189 G CA -0.706 44.318 45.100 -0.126 0.000 0.851 189 G HN 0.456 nan 8.290 nan 0.000 0.548 190 Y N 0.273 120.581 120.300 0.014 0.000 2.301 190 Y HA 0.486 5.037 4.550 0.000 0.000 0.328 190 Y C 1.056 176.976 175.900 0.033 0.000 1.242 190 Y CA -0.565 57.552 58.100 0.030 0.000 1.323 190 Y CB 0.860 39.334 38.460 0.022 0.000 1.266 190 Y HN 0.361 nan 8.280 nan 0.000 0.527 191 L N 1.993 123.340 121.223 0.207 0.000 2.474 191 L HA -0.019 4.321 4.340 0.000 0.000 0.259 191 L C 1.087 178.015 176.870 0.097 0.000 1.232 191 L CA 0.310 55.227 54.840 0.128 0.000 0.821 191 L CB 0.321 42.435 42.059 0.092 0.000 1.108 191 L HN 0.703 nan 8.230 nan 0.000 0.495 192 D N -0.557 119.876 120.400 0.054 0.000 2.162 192 D HA -0.073 4.567 4.640 0.000 0.000 0.205 192 D C 1.070 177.365 176.300 -0.008 0.000 0.964 192 D CA 1.146 55.162 54.000 0.027 0.000 0.847 192 D CB 0.254 41.070 40.800 0.026 0.000 0.988 192 D HN 0.509 nan 8.370 nan 0.000 0.480 193 D N -0.120 120.263 120.400 -0.028 0.000 2.366 193 D HA 0.095 4.735 4.640 0.000 0.000 0.205 193 D C 0.462 176.697 176.300 -0.108 0.000 1.022 193 D CA 0.256 54.227 54.000 -0.049 0.000 0.868 193 D CB 1.220 42.008 40.800 -0.020 0.000 0.953 193 D HN 0.246 nan 8.370 nan 0.000 0.514 194 I N -1.021 119.427 120.570 -0.202 0.000 2.934 194 I HA 0.203 4.373 4.170 0.000 0.000 0.306 194 I C -0.021 175.977 176.117 -0.198 0.000 1.110 194 I CA -1.507 59.602 61.300 -0.319 0.000 1.019 194 I CB 1.813 39.305 38.000 -0.847 0.000 1.227 194 I HN -0.302 nan 8.210 nan 0.000 0.434 195 S N 1.586 117.233 115.700 -0.088 0.000 2.921 195 S HA 0.466 4.936 4.470 0.000 0.000 0.244 195 S C -1.465 173.334 174.600 0.332 0.000 1.291 195 S CA -0.479 57.810 58.200 0.147 0.000 1.010 195 S CB -0.585 62.654 63.200 0.065 0.000 1.255 195 S HN 0.439 nan 8.310 nan 0.000 0.492 196 W N 2.681 124.054 121.300 0.122 0.000 2.520 196 W HA 0.532 5.192 4.660 0.000 0.000 0.323 196 W C 0.461 176.947 176.519 -0.056 0.000 1.062 196 W CA -1.676 55.673 57.345 0.007 0.000 1.215 196 W CB 0.976 30.381 29.460 -0.092 0.000 1.340 196 W HN 0.530 nan 8.180 nan 0.000 0.516 200 V N 3.755 123.529 119.914 -0.234 0.000 2.347 200 V HA 0.338 4.458 4.120 0.000 0.000 0.280 200 V C -0.774 175.230 176.094 -0.151 0.000 1.021 200 V CA -0.709 61.527 62.300 -0.107 0.000 0.847 200 V CB 0.257 32.064 31.823 -0.028 0.000 0.990 200 V HN 0.542 nan 8.190 nan 0.000 0.444 201 Y N 7.062 127.368 120.300 0.011 0.000 2.393 201 Y HA 0.338 4.889 4.550 0.000 0.000 0.338 201 Y C -1.696 174.239 175.900 0.057 0.000 1.029 201 Y CA -2.409 55.728 58.100 0.062 0.000 1.239 201 Y CB 0.763 39.312 38.460 0.148 0.000 1.170 201 Y HN 0.455 nan 8.280 nan 0.000 0.515 202 P HA -0.005 nan 4.420 nan 0.000 0.271 202 P C -0.798 176.574 177.300 0.119 0.000 1.216 202 P CA -0.126 63.045 63.100 0.118 0.000 0.776 202 P CB 0.706 32.479 31.700 0.122 0.000 0.881 203 N N 2.934 121.635 118.700 0.002 0.000 2.453 203 N HA 0.130 4.870 4.740 0.000 0.000 0.253 203 N C -1.900 173.619 175.510 0.016 0.000 1.252 203 N CA -0.967 52.060 53.050 -0.039 0.000 0.917 203 N CB 0.007 38.378 38.487 -0.193 0.000 1.117 203 N HN 0.425 nan 8.380 nan 0.000 0.442 204 P HA 0.048 nan 4.420 nan 0.000 0.278 204 P C -0.649 176.769 177.300 0.198 0.000 1.266 204 P CA -0.457 62.717 63.100 0.124 0.000 0.807 204 P CB 0.786 32.520 31.700 0.056 0.000 1.094 205 V N -0.088 119.930 119.914 0.173 0.000 2.614 205 V HA 0.295 4.415 4.120 0.000 0.000 0.291 205 V C -0.076 176.072 176.094 0.091 0.000 1.049 205 V CA 0.743 63.133 62.300 0.151 0.000 1.038 205 V CB 0.362 32.219 31.823 0.057 0.000 0.980 205 V HN 0.661 nan 8.190 nan 0.000 0.481 206 T N 5.974 120.585 114.554 0.094 0.000 2.927 206 T HA 0.491 4.841 4.350 0.000 0.000 0.286 206 T C -0.041 174.679 174.700 0.033 0.000 1.040 206 T CA -0.492 61.639 62.100 0.052 0.000 1.010 206 T CB 1.097 69.999 68.868 0.055 0.000 1.177 206 T HN 1.017 nan 8.240 nan 0.000 0.546 207 I N 2.868 123.449 120.570 0.019 0.000 2.872 207 I HA 0.205 4.375 4.170 0.000 0.000 0.287 207 I C 0.027 176.155 176.117 0.018 0.000 1.197 207 I CA 0.072 61.380 61.300 0.013 0.000 1.390 207 I CB -0.760 37.243 38.000 0.006 0.000 1.400 207 I HN 0.589 nan 8.210 nan 0.000 0.544 208 E N 7.009 127.218 120.200 0.015 0.000 2.238 208 E HA 0.591 4.941 4.350 0.000 0.000 0.267 208 E C -1.176 175.428 176.600 0.007 0.000 0.887 208 E CA -0.678 55.731 56.400 0.014 0.000 0.769 208 E CB 2.600 32.307 29.700 0.011 0.000 1.187 208 E HN 0.835 nan 8.360 nan 0.000 0.416 209 E N 0.000 120.204 120.200 0.007 0.000 2.725 209 E HA 0.000 4.350 4.350 0.000 0.000 0.291 209 E CA 0.000 56.403 56.400 0.004 0.000 0.976 209 E CB 0.000 29.703 29.700 0.005 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440