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 1xrh_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.054 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 3 S N 3.405 119.059 115.700 -0.078 0.000 2.718 3 S HA 0.663 5.133 4.470 -0.000 0.000 0.300 3 S C -0.880 173.660 174.600 -0.101 0.000 1.117 3 S CA -1.026 57.107 58.200 -0.113 0.000 1.002 3 S CB 1.427 64.502 63.200 -0.208 0.000 1.092 3 S HN 0.669 nan 8.310 nan 0.000 0.542 4 K N 1.263 121.602 120.400 -0.101 0.000 2.323 4 K HA 0.580 4.900 4.320 -0.000 0.000 0.259 4 K C -1.214 175.335 176.600 -0.084 0.000 0.947 4 K CA -0.359 55.888 56.287 -0.067 0.000 0.819 4 K CB 1.706 34.183 32.500 -0.038 0.000 1.109 4 K HN 0.529 nan 8.250 nan 0.000 0.429 5 I N 1.442 121.980 120.570 -0.055 0.000 2.785 5 I HA 0.285 4.455 4.170 -0.000 0.000 0.302 5 I C -0.063 176.060 176.117 0.009 0.000 1.069 5 I CA -0.550 60.725 61.300 -0.041 0.000 1.045 5 I CB 2.070 40.047 38.000 -0.038 0.000 1.236 5 I HN 0.748 nan 8.210 nan 0.000 0.429 6 S N 5.667 121.379 115.700 0.020 0.000 2.579 6 S HA 0.185 4.655 4.470 -0.000 0.000 0.275 6 S C 1.107 175.744 174.600 0.061 0.000 1.345 6 S CA -0.242 57.979 58.200 0.035 0.000 1.031 6 S CB 1.387 64.607 63.200 0.033 0.000 0.892 6 S HN 0.874 nan 8.310 nan 0.000 0.529 7 R N 1.134 121.670 120.500 0.060 0.000 2.094 7 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 7 R C 1.861 178.225 176.300 0.107 0.000 1.137 7 R CA 2.260 58.410 56.100 0.083 0.000 0.943 7 R CB -0.573 29.764 30.300 0.061 0.000 0.850 7 R HN 0.838 nan 8.270 nan 0.000 0.433 8 E N -0.559 119.685 120.200 0.073 0.000 2.070 8 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 8 E C 1.995 178.666 176.600 0.119 0.000 1.004 8 E CA 2.169 58.615 56.400 0.077 0.000 0.805 8 E CB -0.498 29.229 29.700 0.044 0.000 0.744 8 E HN 0.358 nan 8.360 nan 0.000 0.451 9 T N 0.925 115.541 114.554 0.103 0.000 2.812 9 T HA -0.069 4.280 4.350 -0.000 0.000 0.264 9 T C 1.733 176.515 174.700 0.137 0.000 1.042 9 T CA 0.844 63.012 62.100 0.113 0.000 1.140 9 T CB -0.292 68.638 68.868 0.103 0.000 0.870 9 T HN 0.031 nan 8.240 nan 0.000 0.445 10 L N 1.151 122.460 121.223 0.143 0.000 2.017 10 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 10 L C 2.324 179.280 176.870 0.144 0.000 1.073 10 L CA 1.891 56.819 54.840 0.148 0.000 0.745 10 L CB -0.910 41.234 42.059 0.141 0.000 0.894 10 L HN 0.375 nan 8.230 nan 0.000 0.432 11 H N -0.792 118.326 119.070 0.080 0.000 2.265 11 H HA -0.241 4.315 4.556 -0.000 0.000 0.295 11 H C 2.184 177.552 175.328 0.067 0.000 1.084 11 H CA 2.349 58.442 56.048 0.074 0.000 1.261 11 H CB 0.057 29.859 29.762 0.066 0.000 1.360 11 H HN 0.423 nan 8.280 nan 0.000 0.487 12 Q N 0.784 120.703 119.800 0.200 0.000 2.077 12 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 12 Q C 2.858 178.880 176.000 0.036 0.000 0.989 12 Q CA 1.630 57.504 55.803 0.119 0.000 0.853 12 Q CB -0.584 28.224 28.738 0.117 0.000 0.907 12 Q HN 0.538 nan 8.270 nan 0.000 0.418 13 L N -0.560 120.690 121.223 0.045 0.000 2.042 13 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 13 L C 2.298 179.161 176.870 -0.011 0.000 1.076 13 L CA 1.232 56.080 54.840 0.013 0.000 0.749 13 L CB -0.357 41.727 42.059 0.042 0.000 0.893 13 L HN 0.319 nan 8.230 nan 0.000 0.432 14 I N -0.733 119.832 120.570 -0.008 0.000 2.353 14 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 14 I C 2.589 178.685 176.117 -0.035 0.000 1.119 14 I CA 0.996 62.295 61.300 -0.002 0.000 1.417 14 I CB -0.194 37.808 38.000 0.003 0.000 1.078 14 I HN 0.317 nan 8.210 nan 0.000 0.421 15 E N 1.316 121.449 120.200 -0.112 0.000 2.051 15 E HA -0.253 4.096 4.350 -0.000 0.000 0.192 15 E C 1.878 178.467 176.600 -0.018 0.000 0.991 15 E CA 1.476 57.825 56.400 -0.086 0.000 0.799 15 E CB 0.062 29.692 29.700 -0.117 0.000 0.748 15 E HN 0.419 nan 8.360 nan 0.000 0.449 16 N N 0.962 119.653 118.700 -0.015 0.000 2.069 16 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 16 N C 1.730 177.233 175.510 -0.012 0.000 1.031 16 N CA 1.394 54.438 53.050 -0.011 0.000 0.852 16 N CB -0.424 38.051 38.487 -0.020 0.000 1.018 16 N HN 0.084 nan 8.380 nan 0.000 0.423 17 K N 1.321 121.710 120.400 -0.019 0.000 2.063 17 K HA 0.032 4.352 4.320 -0.000 0.000 0.208 17 K C 1.945 178.575 176.600 0.049 0.000 1.048 17 K CA 0.909 57.192 56.287 -0.008 0.000 0.928 17 K CB -0.395 32.094 32.500 -0.017 0.000 0.713 17 K HN 0.145 nan 8.250 nan 0.000 0.442 18 L N -0.336 120.925 121.223 0.063 0.000 2.141 18 L HA -0.189 4.150 4.340 -0.000 0.000 0.209 18 L C 2.429 179.332 176.870 0.055 0.000 1.094 18 L CA 0.797 55.685 54.840 0.080 0.000 0.763 18 L CB -0.407 41.704 42.059 0.087 0.000 0.908 18 L HN 0.320 nan 8.230 nan 0.000 0.437 19 C N -0.588 118.733 119.300 0.035 0.000 2.466 19 C HA -0.160 4.300 4.460 -0.000 0.000 0.278 19 C C 2.871 177.874 174.990 0.021 0.000 1.288 19 C CA 0.741 59.774 59.018 0.025 0.000 1.722 19 C CB -0.496 27.253 27.740 0.016 0.000 2.017 19 C HN 0.545 nan 8.230 nan 0.000 0.488 20 Q N 0.410 120.221 119.800 0.018 0.000 2.224 20 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 20 Q C 2.055 178.074 176.000 0.032 0.000 0.970 20 Q CA 1.498 57.309 55.803 0.014 0.000 0.865 20 Q CB -0.125 28.613 28.738 -0.001 0.000 0.922 20 Q HN 0.681 nan 8.270 nan 0.000 0.445 21 A N -0.696 122.154 122.820 0.051 0.000 2.167 21 A HA 0.203 4.522 4.320 -0.000 0.000 0.214 21 A C 1.530 179.143 177.584 0.049 0.000 1.151 21 A CA 1.164 53.243 52.037 0.070 0.000 0.735 21 A CB -0.044 19.014 19.000 0.096 0.000 0.802 21 A HN 0.594 nan 8.150 nan 0.000 0.467 22 G N -1.975 106.845 108.800 0.034 0.000 2.421 22 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.188 22 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.188 22 G C 0.109 175.020 174.900 0.018 0.000 1.001 22 G CA -0.110 45.003 45.100 0.023 0.000 0.693 22 G HN 0.267 nan 8.290 nan 0.000 0.479 23 L N 1.776 123.017 121.223 0.030 0.000 2.439 23 L HA 0.327 4.666 4.340 -0.000 0.000 0.269 23 L C 0.892 177.768 176.870 0.009 0.000 1.179 23 L CA -0.338 54.526 54.840 0.039 0.000 0.828 23 L CB 0.688 42.792 42.059 0.074 0.000 1.106 23 L HN 0.093 nan 8.230 nan 0.000 0.467 24 K N 2.164 122.536 120.400 -0.046 0.000 2.436 24 K HA -0.048 4.272 4.320 -0.000 0.000 0.275 24 K C 0.820 177.401 176.600 -0.032 0.000 0.999 24 K CA -0.127 56.096 56.287 -0.106 0.000 0.980 24 K CB 0.737 33.048 32.500 -0.314 0.000 0.919 24 K HN 0.424 nan 8.250 nan 0.000 0.484 25 R N 2.502 122.994 120.500 -0.014 0.000 2.112 25 R HA -0.275 4.065 4.340 -0.000 0.000 0.242 25 R C 2.050 178.385 176.300 0.057 0.000 1.137 25 R CA 2.414 58.529 56.100 0.024 0.000 0.944 25 R CB -0.137 30.175 30.300 0.020 0.000 0.857 25 R HN 0.820 nan 8.270 nan 0.000 0.435 26 E N -0.932 119.298 120.200 0.050 0.000 2.118 26 E HA -0.270 4.079 4.350 -0.000 0.000 0.195 26 E C 1.690 178.416 176.600 0.211 0.000 0.992 26 E CA 1.731 58.196 56.400 0.109 0.000 0.804 26 E CB -0.169 29.585 29.700 0.091 0.000 0.741 26 E HN 0.688 nan 8.360 nan 0.000 0.458 27 H N -0.612 118.490 119.070 0.053 0.000 2.333 27 H HA -0.002 4.554 4.556 -0.000 0.000 0.302 27 H C 2.214 177.562 175.328 0.033 0.000 1.075 27 H CA 0.602 56.682 56.048 0.052 0.000 1.348 27 H CB 0.037 29.836 29.762 0.062 0.000 1.393 27 H HN 0.329 nan 8.280 nan 0.000 0.509 28 A N 1.385 124.300 122.820 0.159 0.000 1.940 28 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 28 A C 2.550 180.155 177.584 0.034 0.000 1.176 28 A CA 1.510 53.593 52.037 0.077 0.000 0.631 28 A CB -0.825 18.206 19.000 0.052 0.000 0.814 28 A HN 0.487 nan 8.150 nan 0.000 0.446 29 A N -1.252 121.611 122.820 0.072 0.000 1.933 29 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 29 A C 2.305 179.973 177.584 0.140 0.000 1.175 29 A CA 2.235 54.336 52.037 0.108 0.000 0.628 29 A CB -1.118 17.999 19.000 0.194 0.000 0.814 29 A HN 0.429 nan 8.150 nan 0.000 0.444 30 T N -0.362 114.253 114.554 0.101 0.000 2.777 30 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 30 T C 1.910 176.604 174.700 -0.009 0.000 1.040 30 T CA 1.475 63.605 62.100 0.050 0.000 1.141 30 T CB -0.389 68.499 68.868 0.033 0.000 0.868 30 T HN 0.157 nan 8.240 nan 0.000 0.444 31 V N 1.948 121.867 119.914 0.008 0.000 2.287 31 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 31 V C 2.911 179.020 176.094 0.024 0.000 1.053 31 V CA 1.814 64.123 62.300 0.014 0.000 1.027 31 V CB -1.264 30.585 31.823 0.043 0.000 0.646 31 V HN 0.527 nan 8.190 nan 0.000 0.447 32 A N 0.743 123.548 122.820 -0.026 0.000 1.902 32 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 32 A C 2.265 179.871 177.584 0.037 0.000 1.181 32 A CA 1.958 53.934 52.037 -0.102 0.000 0.623 32 A CB -0.538 18.169 19.000 -0.489 0.000 0.818 32 A HN 0.803 nan 8.150 nan 0.000 0.443 33 E N -0.233 120.049 120.200 0.137 0.000 2.150 33 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 33 E C 1.560 178.161 176.600 0.001 0.000 0.985 33 E CA 1.457 57.974 56.400 0.196 0.000 0.814 33 E CB -0.397 29.405 29.700 0.171 0.000 0.752 33 E HN 0.271 nan 8.360 nan 0.000 0.466 34 V N 1.604 121.390 119.914 -0.213 0.000 2.453 34 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 34 V C 2.411 178.521 176.094 0.028 0.000 1.048 34 V CA 1.266 63.354 62.300 -0.354 0.000 1.049 34 V CB -0.406 31.123 31.823 -0.491 0.000 0.672 34 V HN 0.340 nan 8.190 nan 0.000 0.457 35 L N -0.744 120.536 121.223 0.094 0.000 2.156 35 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 35 L C 2.464 179.431 176.870 0.162 0.000 1.095 35 L CA 0.861 55.796 54.840 0.158 0.000 0.770 35 L CB -0.628 41.527 42.059 0.159 0.000 0.914 35 L HN 0.196 nan 8.230 nan 0.000 0.439 36 V N -0.609 119.404 119.914 0.166 0.000 2.427 36 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 36 V C 2.288 178.487 176.094 0.175 0.000 1.051 36 V CA 1.679 64.083 62.300 0.172 0.000 1.048 36 V CB -0.491 31.458 31.823 0.211 0.000 0.666 36 V HN 0.439 nan 8.190 nan 0.000 0.456 37 Y N 1.530 121.874 120.300 0.073 0.000 2.128 37 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 37 Y C 2.335 178.259 175.900 0.040 0.000 1.154 37 Y CA 2.036 60.181 58.100 0.075 0.000 1.149 37 Y CB -0.546 38.001 38.460 0.145 0.000 0.976 37 Y HN 0.158 nan 8.280 nan 0.000 0.505 38 A N 0.245 123.131 122.820 0.110 0.000 1.902 38 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 38 A C 1.993 179.504 177.584 -0.121 0.000 1.181 38 A CA 1.962 53.974 52.037 -0.042 0.000 0.623 38 A CB -0.917 18.159 19.000 0.127 0.000 0.818 38 A HN 0.591 nan 8.150 nan 0.000 0.443 39 D N 0.021 120.420 120.400 -0.002 0.000 2.117 39 D HA -0.071 4.568 4.640 -0.000 0.000 0.197 39 D C 2.234 178.513 176.300 -0.034 0.000 0.987 39 D CA 1.478 55.496 54.000 0.031 0.000 0.829 39 D CB -0.376 40.534 40.800 0.184 0.000 0.961 39 D HN 0.407 nan 8.370 nan 0.000 0.460 40 A N 0.833 123.626 122.820 -0.044 0.000 2.024 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 40 A C 1.995 179.485 177.584 -0.156 0.000 1.164 40 A CA 1.139 53.135 52.037 -0.068 0.000 0.643 40 A CB -0.329 18.638 19.000 -0.055 0.000 0.806 40 A HN 0.168 nan 8.150 nan 0.000 0.451 41 R N -1.719 118.619 120.500 -0.270 0.000 2.334 41 R HA 0.248 4.588 4.340 -0.000 0.000 0.216 41 R C 1.174 177.307 176.300 -0.279 0.000 0.905 41 R CA 0.491 56.415 56.100 -0.293 0.000 1.064 41 R CB 0.068 30.119 30.300 -0.414 0.000 1.046 41 R HN 0.654 nan 8.270 nan 0.000 0.508 42 G N 1.681 110.257 108.800 -0.373 0.000 2.143 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 42 G C 0.287 174.807 174.900 -0.632 0.000 0.981 42 G CA -0.219 44.534 45.100 -0.579 0.000 0.665 42 G HN 0.313 nan 8.290 nan 0.000 0.528 43 I N 2.249 122.553 120.570 -0.442 0.000 2.212 43 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 43 I C 1.686 177.714 176.117 -0.149 0.000 1.116 43 I CA -0.772 60.394 61.300 -0.223 0.000 1.644 43 I CB -0.198 37.725 38.000 -0.128 0.000 1.485 43 I HN 0.094 nan 8.210 nan 0.000 0.728 44 H N 1.438 120.534 119.070 0.045 0.000 2.489 44 H HA -0.119 4.437 4.556 -0.000 0.000 0.293 44 H C 2.291 177.651 175.328 0.054 0.000 1.066 44 H CA 1.550 57.625 56.048 0.045 0.000 1.305 44 H CB -0.089 29.685 29.762 0.020 0.000 1.386 44 H HN 0.561 nan 8.280 nan 0.000 0.551 45 S N 0.075 115.880 115.700 0.175 0.000 2.442 45 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 45 S C 1.348 175.969 174.600 0.036 0.000 1.007 45 S CA 0.893 59.157 58.200 0.106 0.000 0.965 45 S CB -0.288 63.013 63.200 0.169 0.000 0.773 45 S HN 0.606 nan 8.310 nan 0.000 0.504 46 H N 0.537 119.650 119.070 0.072 0.000 2.528 46 H HA 0.393 4.949 4.556 -0.000 0.000 0.282 46 H C 1.152 176.542 175.328 0.104 0.000 1.097 46 H CA 0.006 56.121 56.048 0.112 0.000 1.121 46 H CB 0.420 30.263 29.762 0.135 0.000 1.590 46 H HN 0.502 nan 8.280 nan 0.000 0.553 47 G N -0.071 108.826 108.800 0.162 0.000 2.849 47 G HA2 0.337 4.297 3.960 -0.000 0.000 0.174 47 G HA3 0.337 4.297 3.960 -0.000 0.000 0.174 47 G C 1.206 176.162 174.900 0.093 0.000 1.370 47 G CA 0.178 45.367 45.100 0.149 0.000 1.040 47 G HN 0.197 nan 8.290 nan 0.000 0.582 48 A N -1.087 121.800 122.820 0.111 0.000 2.032 48 A HA -0.039 4.281 4.320 -0.000 0.000 0.221 48 A C 2.389 180.002 177.584 0.047 0.000 1.165 48 A CA 1.957 54.051 52.037 0.095 0.000 0.645 48 A CB -0.758 18.318 19.000 0.127 0.000 0.807 48 A HN 0.989 nan 8.150 nan 0.000 0.453 49 V N -0.165 119.762 119.914 0.022 0.000 2.982 49 V HA -0.186 3.934 4.120 -0.000 0.000 0.265 49 V C 2.209 178.237 176.094 -0.110 0.000 1.122 49 V CA 1.880 64.161 62.300 -0.032 0.000 1.143 49 V CB -0.796 31.011 31.823 -0.028 0.000 0.726 49 V HN 0.551 nan 8.190 nan 0.000 0.507 50 R N -0.959 119.440 120.500 -0.167 0.000 2.254 50 R HA 0.103 4.443 4.340 -0.000 0.000 0.195 50 R C 2.046 178.119 176.300 -0.378 0.000 0.957 50 R CA 0.971 56.853 56.100 -0.362 0.000 1.024 50 R CB -0.285 29.657 30.300 -0.597 0.000 0.952 50 R HN 0.519 nan 8.270 nan 0.000 0.484 51 V N 1.381 121.207 119.914 -0.147 0.000 2.324 51 V HA -0.267 3.852 4.120 -0.000 0.000 0.250 51 V C 2.354 178.507 176.094 0.098 0.000 1.060 51 V CA 1.919 64.255 62.300 0.060 0.000 1.042 51 V CB -0.453 31.514 31.823 0.241 0.000 0.650 51 V HN 0.365 nan 8.190 nan 0.000 0.450 52 E N -0.766 119.366 120.200 -0.113 0.000 2.051 52 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 52 E C 2.179 178.784 176.600 0.008 0.000 0.991 52 E CA 1.821 58.090 56.400 -0.218 0.000 0.799 52 E CB -0.238 29.121 29.700 -0.570 0.000 0.748 52 E HN 0.755 nan 8.360 nan 0.000 0.449 53 Y N -0.144 120.091 120.300 -0.108 0.000 2.200 53 Y HA -0.274 4.276 4.550 -0.000 0.000 0.290 53 Y C 1.847 177.787 175.900 0.066 0.000 1.137 53 Y CA 1.600 59.669 58.100 -0.052 0.000 1.163 53 Y CB -0.326 38.079 38.460 -0.092 0.000 0.988 53 Y HN 0.114 nan 8.280 nan 0.000 0.518 54 Y N 0.177 120.468 120.300 -0.015 0.000 2.145 54 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 54 Y C 2.787 178.611 175.900 -0.128 0.000 1.145 54 Y CA 0.724 58.757 58.100 -0.111 0.000 1.148 54 Y CB -1.518 36.980 38.460 0.064 0.000 0.981 54 Y HN 0.277 nan 8.280 nan 0.000 0.507 55 A N -0.072 122.850 122.820 0.170 0.000 1.940 55 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 55 A C 2.293 179.918 177.584 0.068 0.000 1.176 55 A CA 1.932 54.065 52.037 0.160 0.000 0.631 55 A CB -0.769 18.398 19.000 0.279 0.000 0.814 55 A HN 0.543 nan 8.150 nan 0.000 0.446 56 E N -0.371 119.776 120.200 -0.088 0.000 2.047 56 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 56 E C 2.294 178.659 176.600 -0.392 0.000 0.987 56 E CA 1.210 57.352 56.400 -0.430 0.000 0.799 56 E CB -0.193 29.034 29.700 -0.788 0.000 0.752 56 E HN 0.600 nan 8.360 nan 0.000 0.449 57 R N 0.408 120.643 120.500 -0.440 0.000 2.081 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 57 R C 2.332 178.487 176.300 -0.241 0.000 1.131 57 R CA 1.601 57.455 56.100 -0.409 0.000 0.960 57 R CB -0.302 29.678 30.300 -0.533 0.000 0.856 57 R HN 0.264 nan 8.270 nan 0.000 0.436 58 I N 0.334 120.809 120.570 -0.157 0.000 2.315 58 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 58 I C 2.321 178.409 176.117 -0.048 0.000 1.117 58 I CA 1.123 62.377 61.300 -0.077 0.000 1.404 58 I CB -0.137 37.850 38.000 -0.021 0.000 1.071 58 I HN 0.180 nan 8.210 nan 0.000 0.419 59 S N 0.346 116.027 115.700 -0.032 0.000 2.383 59 S HA -0.129 4.340 4.470 -0.000 0.000 0.227 59 S C 1.656 176.245 174.600 -0.018 0.000 1.026 59 S CA 1.238 59.452 58.200 0.023 0.000 0.981 59 S CB -0.085 63.200 63.200 0.142 0.000 0.818 59 S HN 0.364 nan 8.310 nan 0.000 0.472 60 K N 0.403 120.721 120.400 -0.137 0.000 2.476 60 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 60 K C 1.089 177.627 176.600 -0.104 0.000 1.025 60 K CA 0.421 56.577 56.287 -0.217 0.000 1.138 60 K CB 0.093 32.150 32.500 -0.739 0.000 0.860 60 K HN 0.385 nan 8.250 nan 0.000 0.515 61 G N 0.952 109.716 108.800 -0.060 0.000 2.155 61 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 61 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 61 G C 0.717 175.593 174.900 -0.040 0.000 0.983 61 G CA 0.205 45.291 45.100 -0.024 0.000 0.676 61 G HN 0.502 nan 8.290 nan 0.000 0.528 62 G N -1.097 107.647 108.800 -0.094 0.000 2.920 62 G HA2 0.405 4.365 3.960 -0.000 0.000 0.208 62 G HA3 0.405 4.365 3.960 -0.000 0.000 0.208 62 G C 0.441 175.292 174.900 -0.083 0.000 1.159 62 G CA 1.259 46.308 45.100 -0.084 0.000 0.784 62 G HN 0.713 nan 8.290 nan 0.000 0.535 63 T N 0.522 115.025 114.554 -0.085 0.000 2.928 63 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 63 T C -0.919 173.748 174.700 -0.056 0.000 1.000 63 T CA -0.737 61.315 62.100 -0.080 0.000 0.989 63 T CB 1.696 70.499 68.868 -0.108 0.000 1.005 63 T HN 0.019 nan 8.240 nan 0.000 0.442 64 N N 2.515 121.183 118.700 -0.053 0.000 2.416 64 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 64 N C 1.381 176.883 175.510 -0.012 0.000 1.195 64 N CA -0.457 52.566 53.050 -0.047 0.000 0.943 64 N CB 0.644 39.081 38.487 -0.082 0.000 1.115 64 N HN 0.638 nan 8.380 nan 0.000 0.481 65 R N 2.168 122.669 120.500 0.001 0.000 2.307 65 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 65 R C -0.367 175.944 176.300 0.018 0.000 1.000 65 R CA 0.924 57.044 56.100 0.032 0.000 1.023 65 R CB 0.231 30.538 30.300 0.012 0.000 0.908 65 R HN 0.394 nan 8.270 nan 0.000 0.473 66 E N 2.077 122.269 120.200 -0.013 0.000 4.044 66 E HA 0.221 4.571 4.350 -0.000 0.000 0.216 66 E C -2.470 174.078 176.600 -0.087 0.000 1.104 66 E CA -1.738 54.643 56.400 -0.031 0.000 1.383 66 E CB 1.526 31.207 29.700 -0.032 0.000 1.195 66 E HN 0.316 nan 8.360 nan 0.000 0.442 67 P HA 0.016 nan 4.420 nan 0.000 0.268 67 P C -0.432 176.624 177.300 -0.407 0.000 1.204 67 P CA 0.187 63.042 63.100 -0.409 0.000 0.768 67 P CB 0.852 32.053 31.700 -0.831 0.000 0.842 68 E N 2.576 122.594 120.200 -0.304 0.000 1.998 68 E HA 0.224 4.574 4.350 -0.000 0.000 0.257 68 E C -0.420 176.095 176.600 -0.141 0.000 1.038 68 E CA -0.461 55.848 56.400 -0.151 0.000 0.869 68 E CB -0.274 29.377 29.700 -0.081 0.000 1.135 68 E HN 0.383 nan 8.360 nan 0.000 0.430 69 F N 2.013 121.983 119.950 0.033 0.000 2.572 69 F HA 0.104 4.631 4.527 -0.000 0.000 0.370 69 F C 1.079 176.898 175.800 0.032 0.000 1.103 69 F CA 0.200 58.219 58.000 0.031 0.000 1.286 69 F CB 0.544 39.558 39.000 0.024 0.000 1.105 69 F HN 0.201 nan 8.300 nan 0.000 0.583 70 R N 4.243 124.897 120.500 0.257 0.000 2.514 70 R HA 0.484 4.824 4.340 -0.000 0.000 0.296 70 R C -1.994 174.409 176.300 0.171 0.000 1.012 70 R CA -1.052 55.149 56.100 0.169 0.000 0.897 70 R CB 1.265 31.629 30.300 0.106 0.000 1.184 70 R HN 0.665 nan 8.270 nan 0.000 0.440 71 L N 4.139 125.404 121.223 0.070 0.000 2.255 71 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 71 L C -0.500 176.356 176.870 -0.023 0.000 1.046 71 L CA 0.173 54.994 54.840 -0.032 0.000 0.816 71 L CB 1.249 43.212 42.059 -0.160 0.000 1.197 71 L HN 0.680 nan 8.230 nan 0.000 0.427 72 E N 4.928 125.138 120.200 0.016 0.000 2.046 72 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 72 E C -0.998 175.587 176.600 -0.025 0.000 0.989 72 E CA -0.415 56.007 56.400 0.037 0.000 0.798 72 E CB 0.576 30.376 29.700 0.165 0.000 1.086 72 E HN 0.673 nan 8.360 nan 0.000 0.399 73 E N 3.183 123.366 120.200 -0.027 0.000 2.223 73 E HA 0.057 4.407 4.350 -0.000 0.000 0.282 73 E C 0.462 177.074 176.600 0.020 0.000 1.046 73 E CA 0.004 56.403 56.400 -0.001 0.000 0.857 73 E CB 1.216 30.931 29.700 0.025 0.000 1.055 73 E HN 0.638 nan 8.360 nan 0.000 0.409 74 T N -0.365 114.203 114.554 0.023 0.000 3.010 74 T HA 0.346 4.696 4.350 -0.000 0.000 0.257 74 T C 0.639 175.349 174.700 0.018 0.000 1.020 74 T CA -0.021 62.091 62.100 0.020 0.000 0.938 74 T CB 0.654 69.531 68.868 0.015 0.000 1.049 74 T HN 0.464 nan 8.240 nan 0.000 0.522 75 G N 1.418 110.231 108.800 0.022 0.000 2.559 75 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 75 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 75 G C -2.392 172.517 174.900 0.016 0.000 1.424 75 G CA -0.880 44.229 45.100 0.014 0.000 0.786 75 G HN -0.198 nan 8.290 nan 0.000 0.485 76 P HA -0.003 nan 4.420 nan 0.000 0.218 76 P C 1.001 178.287 177.300 -0.024 0.000 1.148 76 P CA 1.126 64.222 63.100 -0.007 0.000 0.822 76 P CB 0.201 31.891 31.700 -0.016 0.000 0.784 77 C N -0.163 119.121 119.300 -0.026 0.000 2.976 77 C HA 0.377 4.837 4.460 -0.000 0.000 0.274 77 C C 0.797 175.776 174.990 -0.017 0.000 1.487 77 C CA -0.218 58.772 59.018 -0.048 0.000 1.789 77 C CB -0.992 26.703 27.740 -0.074 0.000 2.771 77 C HN 0.286 nan 8.230 nan 0.000 0.551 78 S N 0.309 116.019 115.700 0.018 0.000 2.564 78 S HA 0.941 5.410 4.470 -0.000 0.000 0.274 78 S C -0.913 173.722 174.600 0.057 0.000 1.124 78 S CA -0.090 58.127 58.200 0.028 0.000 0.869 78 S CB 2.271 65.475 63.200 0.007 0.000 1.105 78 S HN 0.911 nan 8.310 nan 0.000 0.472 79 A N 0.938 123.783 122.820 0.042 0.000 2.567 79 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 79 A C -1.901 175.650 177.584 -0.054 0.000 1.048 79 A CA -0.806 51.235 52.037 0.005 0.000 0.661 79 A CB 0.601 19.611 19.000 0.016 0.000 1.288 79 A HN 0.909 nan 8.150 nan 0.000 0.424 80 I N 0.853 121.349 120.570 -0.123 0.000 2.498 80 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 80 I C -0.969 174.968 176.117 -0.299 0.000 1.032 80 I CA -0.740 60.414 61.300 -0.243 0.000 1.073 80 I CB 1.959 39.759 38.000 -0.335 0.000 1.251 80 I HN 0.580 nan 8.210 nan 0.000 0.426 81 L N 6.628 127.691 121.223 -0.266 0.000 2.262 81 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 81 L C -0.542 176.226 176.870 -0.171 0.000 1.035 81 L CA 0.001 54.748 54.840 -0.156 0.000 0.820 81 L CB 0.205 42.210 42.059 -0.090 0.000 1.204 81 L HN 0.441 nan 8.230 nan 0.000 0.424 82 H N 5.564 124.658 119.070 0.040 0.000 2.934 82 H HA 0.264 4.820 4.556 -0.000 0.000 0.273 82 H C 0.713 176.089 175.328 0.081 0.000 1.121 82 H CA 0.407 56.474 56.048 0.033 0.000 1.451 82 H CB 1.246 31.012 29.762 0.008 0.000 1.469 82 H HN 0.860 nan 8.280 nan 0.000 0.476 83 A N 2.957 125.859 122.820 0.136 0.000 2.208 83 A HA -0.087 4.233 4.320 -0.000 0.000 0.209 83 A C 1.095 178.611 177.584 -0.114 0.000 1.161 83 A CA 0.510 52.621 52.037 0.124 0.000 0.782 83 A CB -0.029 19.048 19.000 0.127 0.000 0.816 83 A HN 0.796 nan 8.150 nan 0.000 0.477 84 D N -0.260 120.097 120.400 -0.071 0.000 2.792 84 D HA -0.222 4.418 4.640 -0.000 0.000 0.231 84 D C -0.022 176.204 176.300 -0.123 0.000 1.160 84 D CA 1.258 55.186 54.000 -0.120 0.000 0.697 84 D CB -1.850 38.821 40.800 -0.215 0.000 1.070 84 D HN 0.520 nan 8.370 nan 0.000 0.426 85 N N -2.703 115.950 118.700 -0.078 0.000 2.747 85 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 85 N C 0.233 175.696 175.510 -0.079 0.000 1.107 85 N CA 1.108 54.120 53.050 -0.062 0.000 0.707 85 N CB -1.459 36.999 38.487 -0.048 0.000 1.054 85 N HN 0.627 nan 8.380 nan 0.000 0.555 86 A N 0.157 122.915 122.820 -0.103 0.000 2.366 86 A HA 0.637 4.957 4.320 -0.000 0.000 0.250 86 A C 0.967 178.525 177.584 -0.043 0.000 1.099 86 A CA 0.351 52.340 52.037 -0.080 0.000 0.794 86 A CB 0.269 19.233 19.000 -0.060 0.000 1.056 86 A HN 0.541 nan 8.150 nan 0.000 0.499 87 A N 0.100 122.887 122.820 -0.055 0.000 2.546 87 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 87 A C 1.587 179.124 177.584 -0.078 0.000 1.063 87 A CA 0.370 52.343 52.037 -0.106 0.000 0.757 87 A CB -0.611 18.313 19.000 -0.128 0.000 0.991 87 A HN 1.741 nan 8.150 nan 0.000 0.503 88 G N 1.375 110.123 108.800 -0.086 0.000 2.469 88 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 88 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 88 G C 1.231 176.106 174.900 -0.041 0.000 1.150 88 G CA 1.386 46.447 45.100 -0.065 0.000 0.763 88 G HN 0.778 nan 8.290 nan 0.000 0.561 89 Q N -0.079 119.724 119.800 0.004 0.000 2.135 89 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 89 Q C 2.808 178.845 176.000 0.061 0.000 0.981 89 Q CA 1.256 57.128 55.803 0.115 0.000 0.856 89 Q CB -0.493 28.262 28.738 0.028 0.000 0.902 89 Q HN 0.404 nan 8.270 nan 0.000 0.425 90 V N 0.371 120.259 119.914 -0.042 0.000 2.323 90 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 90 V C 2.129 178.150 176.094 -0.123 0.000 1.041 90 V CA 1.677 63.911 62.300 -0.110 0.000 1.025 90 V CB -1.170 30.489 31.823 -0.272 0.000 0.656 90 V HN 0.432 nan 8.190 nan 0.000 0.451 91 A N 0.243 123.027 122.820 -0.060 0.000 1.865 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 91 A C 2.455 179.954 177.584 -0.142 0.000 1.191 91 A CA 2.413 54.420 52.037 -0.051 0.000 0.623 91 A CB -1.050 17.977 19.000 0.044 0.000 0.826 91 A HN 0.571 nan 8.150 nan 0.000 0.444 92 A N -0.205 122.470 122.820 -0.241 0.000 1.865 92 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 92 A C 1.649 179.120 177.584 -0.188 0.000 1.191 92 A CA 1.824 53.577 52.037 -0.473 0.000 0.623 92 A CB -0.535 17.635 19.000 -1.383 0.000 0.826 92 A HN 0.609 nan 8.150 nan 0.000 0.444 98 H N 1.045 120.118 119.070 0.004 0.000 2.387 98 H HA 0.093 4.649 4.556 -0.000 0.000 0.299 98 H C 1.744 177.079 175.328 0.012 0.000 1.090 98 H CA 2.392 58.443 56.048 0.004 0.000 1.332 98 H CB 0.036 29.795 29.762 -0.005 0.000 1.386 98 H HN 0.219 nan 8.280 nan 0.000 0.516 99 A N 0.479 123.287 122.820 -0.020 0.000 1.902 99 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 99 A C 2.556 180.094 177.584 -0.078 0.000 1.181 99 A CA 1.623 53.620 52.037 -0.066 0.000 0.623 99 A CB -0.804 18.220 19.000 0.039 0.000 0.818 99 A HN 0.516 nan 8.150 nan 0.000 0.443 100 I N -0.654 119.914 120.570 -0.004 0.000 2.202 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 100 I C 2.537 178.717 176.117 0.105 0.000 1.091 100 I CA 1.827 63.198 61.300 0.118 0.000 1.368 100 I CB -0.191 37.851 38.000 0.070 0.000 1.058 100 I HN 0.378 nan 8.210 nan 0.000 0.410 101 K N 0.457 120.845 120.400 -0.019 0.000 2.009 101 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 101 K C 2.063 178.587 176.600 -0.126 0.000 1.049 101 K CA 2.241 58.497 56.287 -0.051 0.000 0.929 101 K CB -0.176 32.276 32.500 -0.080 0.000 0.714 101 K HN 0.221 nan 8.250 nan 0.000 0.440 102 T N 0.575 114.958 114.554 -0.285 0.000 2.720 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 102 T C 1.827 176.374 174.700 -0.254 0.000 1.037 102 T CA 1.439 63.366 62.100 -0.288 0.000 1.144 102 T CB -0.299 68.340 68.868 -0.382 0.000 0.864 102 T HN 0.445 nan 8.240 nan 0.000 0.444 103 A N 1.091 123.747 122.820 -0.272 0.000 2.014 103 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 103 A C 2.239 179.501 177.584 -0.536 0.000 1.163 103 A CA 1.719 53.472 52.037 -0.474 0.000 0.652 103 A CB -0.601 18.050 19.000 -0.582 0.000 0.808 103 A HN 0.466 nan 8.150 nan 0.000 0.449 104 Q N -0.452 119.234 119.800 -0.189 0.000 2.050 104 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 104 Q C 2.038 178.051 176.000 0.022 0.000 0.980 104 Q CA 2.399 58.242 55.803 0.066 0.000 0.840 104 Q CB -0.332 28.555 28.738 0.249 0.000 0.898 104 Q HN 0.545 nan 8.270 nan 0.000 0.424 105 Q N -0.343 119.432 119.800 -0.042 0.000 2.089 105 Q HA 0.097 4.437 4.340 -0.000 0.000 0.195 105 Q C 0.912 176.892 176.000 -0.032 0.000 0.963 105 Q CA 1.497 57.304 55.803 0.007 0.000 0.834 105 Q CB 0.230 28.961 28.738 -0.012 0.000 0.906 105 Q HN 0.454 nan 8.270 nan 0.000 0.452 106 N N -1.607 116.939 118.700 -0.256 0.000 2.236 106 N HA 0.196 4.936 4.740 -0.000 0.000 0.196 106 N C 0.512 175.469 175.510 -0.922 0.000 1.114 106 N CA 0.798 53.630 53.050 -0.363 0.000 0.859 106 N CB 1.392 39.753 38.487 -0.209 0.000 0.982 106 N HN 0.330 nan 8.380 nan 0.000 0.493 107 G N -0.253 107.640 108.800 -1.513 0.000 2.284 107 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.247 107 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.247 107 G C -0.060 174.374 174.900 -0.778 0.000 1.012 107 G CA 0.555 44.505 45.100 -1.916 0.000 0.618 107 G HN 0.224 nan 8.290 nan 0.000 0.521 108 V N -0.160 119.450 119.914 -0.507 0.000 3.087 108 V HA 0.911 5.031 4.120 -0.000 0.000 0.306 108 V C -0.274 175.689 176.094 -0.218 0.000 1.187 108 V CA -0.146 61.996 62.300 -0.263 0.000 0.999 108 V CB 1.979 33.725 31.823 -0.128 0.000 1.049 108 V HN 1.866 nan 8.190 nan 0.000 0.431 109 A N 2.135 124.868 122.820 -0.145 0.000 2.513 109 A HA 0.813 5.133 4.320 -0.000 0.000 0.296 109 A C -1.743 175.818 177.584 -0.037 0.000 1.052 109 A CA -0.437 51.541 52.037 -0.098 0.000 0.714 109 A CB 1.969 20.894 19.000 -0.126 0.000 1.279 109 A HN 0.835 nan 8.150 nan 0.000 0.397 110 V N 2.753 122.661 119.914 -0.011 0.000 2.376 110 V HA 0.527 4.647 4.120 -0.000 0.000 0.287 110 V C -0.606 175.502 176.094 0.023 0.000 1.015 110 V CA -0.465 61.841 62.300 0.009 0.000 0.834 110 V CB 1.359 33.180 31.823 -0.003 0.000 1.001 110 V HN 0.728 nan 8.190 nan 0.000 0.428 111 V N 3.981 123.922 119.914 0.045 0.000 2.444 111 V HA 0.748 4.868 4.120 -0.000 0.000 0.294 111 V C 0.680 176.736 176.094 -0.063 0.000 1.022 111 V CA -0.407 61.913 62.300 0.033 0.000 0.850 111 V CB 1.918 33.814 31.823 0.121 0.000 0.992 111 V HN 0.862 nan 8.190 nan 0.000 0.426 112 G N 4.750 113.488 108.800 -0.104 0.000 2.389 112 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 112 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 112 G C -0.677 174.094 174.900 -0.214 0.000 1.137 112 G CA -0.507 44.494 45.100 -0.166 0.000 0.870 112 G HN 0.504 nan 8.290 nan 0.000 0.496 113 I N 1.527 121.949 120.570 -0.246 0.000 2.382 113 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 113 I C 0.084 176.103 176.117 -0.163 0.000 1.007 113 I CA -0.588 60.579 61.300 -0.223 0.000 1.142 113 I CB 1.044 38.873 38.000 -0.284 0.000 1.289 113 I HN 0.371 nan 8.210 nan 0.000 0.453 114 S N 7.877 123.486 115.700 -0.151 0.000 2.438 114 S HA 0.656 5.126 4.470 -0.000 0.000 0.316 114 S C -0.000 174.588 174.600 -0.020 0.000 1.084 114 S CA -0.207 57.940 58.200 -0.089 0.000 1.107 114 S CB 0.565 63.696 63.200 -0.114 0.000 0.981 114 S HN 0.710 nan 8.310 nan 0.000 0.466 118 H N 0.599 119.686 119.070 0.028 0.000 3.070 118 H HA 0.196 4.752 4.556 -0.000 0.000 0.313 118 H C 1.372 176.764 175.328 0.107 0.000 0.997 118 H CA 1.017 57.125 56.048 0.101 0.000 1.438 118 H CB 0.959 30.850 29.762 0.215 0.000 1.455 118 H HN 0.479 nan 8.280 nan 0.000 0.575 119 S N 3.201 118.782 115.700 -0.200 0.000 2.577 119 S HA 0.268 4.738 4.470 -0.000 0.000 0.219 119 S C 1.123 175.749 174.600 0.045 0.000 0.962 119 S CA 0.116 58.285 58.200 -0.053 0.000 0.921 119 S CB 0.303 63.472 63.200 -0.053 0.000 0.789 119 S HN 1.098 nan 8.310 nan 0.000 0.497 120 G N 1.407 110.047 108.800 -0.266 0.000 2.542 120 G HA2 0.109 4.069 3.960 -0.000 0.000 0.235 120 G HA3 0.109 4.069 3.960 -0.000 0.000 0.235 120 G C -0.031 174.991 174.900 0.203 0.000 1.286 120 G CA -0.442 44.724 45.100 0.110 0.000 0.904 120 G HN 1.443 nan 8.290 nan 0.000 0.577 121 A N 0.334 123.258 122.820 0.173 0.000 2.376 121 A HA 0.584 4.904 4.320 -0.000 0.000 0.298 121 A C 1.722 179.342 177.584 0.059 0.000 1.271 121 A CA 0.487 52.529 52.037 0.009 0.000 0.926 121 A CB -0.565 18.475 19.000 0.067 0.000 1.141 121 A HN 1.895 nan 8.150 nan 0.000 0.539 122 I N 1.466 122.103 120.570 0.111 0.000 2.850 122 I HA -0.167 4.003 4.170 -0.000 0.000 0.266 122 I C 1.771 177.967 176.117 0.132 0.000 1.257 122 I CA 1.584 63.050 61.300 0.278 0.000 1.465 122 I CB -0.351 37.830 38.000 0.301 0.000 1.091 122 I HN 0.550 nan 8.210 nan 0.000 0.467 123 S N 0.444 116.174 115.700 0.050 0.000 2.474 123 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 123 S C 1.945 176.463 174.600 -0.137 0.000 0.997 123 S CA 0.754 58.973 58.200 0.032 0.000 0.949 123 S CB -1.028 62.234 63.200 0.103 0.000 0.766 123 S HN 0.737 nan 8.310 nan 0.000 0.517 124 Y N 2.157 122.135 120.300 -0.538 0.000 2.128 124 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 124 Y C 1.631 177.030 175.900 -0.836 0.000 1.154 124 Y CA 1.562 58.970 58.100 -1.153 0.000 1.149 124 Y CB -0.608 36.983 38.460 -1.448 0.000 0.976 124 Y HN 0.279 nan 8.280 nan 0.000 0.505 125 F N -0.471 119.369 119.950 -0.184 0.000 2.146 125 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 125 F C 2.546 178.151 175.800 -0.325 0.000 1.096 125 F CA 1.460 59.317 58.000 -0.238 0.000 1.275 125 F CB -1.156 37.773 39.000 -0.120 0.000 1.008 125 F HN 0.030 nan 8.300 nan 0.000 0.480 126 V N -1.482 118.366 119.914 -0.110 0.000 2.515 126 V HA -0.229 3.890 4.120 -0.000 0.000 0.250 126 V C 1.937 177.907 176.094 -0.208 0.000 1.058 126 V CA 1.541 63.755 62.300 -0.144 0.000 1.064 126 V CB -0.969 30.798 31.823 -0.092 0.000 0.675 126 V HN 0.405 nan 8.190 nan 0.000 0.461 127 Q N 0.042 119.679 119.800 -0.271 0.000 2.170 127 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 127 Q C 2.442 178.248 176.000 -0.323 0.000 0.976 127 Q CA 2.077 57.715 55.803 -0.276 0.000 0.858 127 Q CB -0.199 28.362 28.738 -0.295 0.000 0.907 127 Q HN 0.771 nan 8.270 nan 0.000 0.433 128 Q N 0.026 119.578 119.800 -0.414 0.000 2.030 128 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 128 Q C 2.153 178.017 176.000 -0.227 0.000 0.986 128 Q CA 1.483 57.088 55.803 -0.330 0.000 0.843 128 Q CB -0.243 28.331 28.738 -0.273 0.000 0.904 128 Q HN 0.373 nan 8.270 nan 0.000 0.420 129 A N 1.106 123.815 122.820 -0.185 0.000 1.892 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 129 A C 2.293 179.788 177.584 -0.148 0.000 1.188 129 A CA 1.909 53.877 52.037 -0.116 0.000 0.631 129 A CB -0.910 18.049 19.000 -0.068 0.000 0.822 129 A HN 0.441 nan 8.150 nan 0.000 0.447 130 A N -0.617 122.111 122.820 -0.153 0.000 1.930 130 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 130 A C 2.191 179.681 177.584 -0.157 0.000 1.175 130 A CA 1.399 53.359 52.037 -0.128 0.000 0.627 130 A CB -0.440 18.492 19.000 -0.113 0.000 0.815 130 A HN 0.542 nan 8.150 nan 0.000 0.443 131 R N -0.644 119.747 120.500 -0.182 0.000 2.193 131 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 131 R C 1.768 177.928 176.300 -0.233 0.000 1.110 131 R CA 0.902 56.896 56.100 -0.176 0.000 0.988 131 R CB -0.258 29.939 30.300 -0.171 0.000 0.871 131 R HN 0.483 nan 8.270 nan 0.000 0.458 132 A N -0.330 122.286 122.820 -0.339 0.000 2.307 132 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 132 A C 1.224 178.312 177.584 -0.826 0.000 1.228 132 A CA 0.565 52.274 52.037 -0.547 0.000 0.857 132 A CB 0.221 18.844 19.000 -0.629 0.000 0.897 132 A HN 0.385 nan 8.150 nan 0.000 0.495 133 G N -1.602 106.910 108.800 -0.480 0.000 2.157 133 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 133 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 133 G C 0.012 174.888 174.900 -0.040 0.000 0.979 133 G CA 0.248 45.178 45.100 -0.285 0.000 0.650 133 G HN 0.458 nan 8.290 nan 0.000 0.529 134 F N -0.528 119.373 119.950 -0.082 0.000 2.575 134 F HA 0.715 5.241 4.527 -0.000 0.000 0.330 134 F C 0.916 176.639 175.800 -0.127 0.000 1.056 134 F CA -1.702 56.229 58.000 -0.116 0.000 0.964 134 F CB 1.337 40.268 39.000 -0.114 0.000 1.258 134 F HN -0.139 nan 8.300 nan 0.000 0.484 135 I N 1.075 121.682 120.570 0.061 0.000 2.474 135 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 135 I C 0.411 176.476 176.117 -0.086 0.000 1.048 135 I CA 0.168 61.430 61.300 -0.063 0.000 1.383 135 I CB 0.873 38.855 38.000 -0.029 0.000 1.412 135 I HN 0.609 nan 8.210 nan 0.000 0.531 136 G N 6.792 115.466 108.800 -0.211 0.000 2.542 136 G HA2 0.807 4.767 3.960 -0.000 0.000 0.311 136 G HA3 0.807 4.767 3.960 -0.000 0.000 0.311 136 G C -1.050 173.769 174.900 -0.135 0.000 1.298 136 G CA -0.407 44.607 45.100 -0.144 0.000 0.973 136 G HN 0.462 nan 8.290 nan 0.000 0.487 137 I N 0.658 121.235 120.570 0.013 0.000 2.686 137 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 137 I C -0.205 175.991 176.117 0.131 0.000 1.114 137 I CA -0.664 60.716 61.300 0.133 0.000 1.038 137 I CB 2.499 40.612 38.000 0.188 0.000 1.238 137 I HN 0.571 nan 8.210 nan 0.000 0.420 141 Q N 1.433 121.250 119.800 0.030 0.000 2.237 141 Q HA 0.802 5.142 4.340 -0.000 0.000 0.219 141 Q C -0.001 176.038 176.000 0.064 0.000 0.999 141 Q CA -0.230 55.604 55.803 0.052 0.000 0.959 141 Q CB 1.200 29.974 28.738 0.060 0.000 1.173 141 Q HN 0.960 nan 8.270 nan 0.000 0.527 142 S N -0.798 114.937 115.700 0.058 0.000 2.615 142 S HA 0.207 4.676 4.470 -0.000 0.000 0.269 142 S C -1.793 172.801 174.600 -0.010 0.000 1.161 142 S CA -0.926 57.302 58.200 0.046 0.000 0.817 142 S CB 0.937 64.179 63.200 0.070 0.000 1.131 142 S HN 0.581 nan 8.310 nan 0.000 0.467 143 D N 3.149 123.509 120.400 -0.067 0.000 2.658 143 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 143 D C -2.088 174.128 176.300 -0.141 0.000 1.118 143 D CA 0.125 54.048 54.000 -0.128 0.000 0.848 143 D CB -0.124 40.549 40.800 -0.211 0.000 1.160 143 D HN 0.249 nan 8.370 nan 0.000 0.497 147 V N 1.671 121.582 119.914 -0.004 0.000 2.583 147 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 147 V C -1.824 174.217 176.094 -0.090 0.000 1.051 147 V CA -1.488 60.792 62.300 -0.033 0.000 1.010 147 V CB 0.897 32.696 31.823 -0.039 0.000 0.988 147 V HN 0.766 nan 8.190 nan 0.000 0.478 148 P HA 0.145 nan 4.420 nan 0.000 0.272 148 P C -0.342 176.634 177.300 -0.540 0.000 1.240 148 P CA -0.433 62.313 63.100 -0.589 0.000 0.791 148 P CB 0.484 31.873 31.700 -0.518 0.000 0.978 149 F N 1.148 120.523 119.950 -0.958 0.000 2.623 149 F HA 0.245 4.772 4.527 -0.000 0.000 0.383 149 F C 1.581 177.272 175.800 -0.180 0.000 1.077 149 F CA 1.942 59.736 58.000 -0.343 0.000 1.268 149 F CB -0.595 38.346 39.000 -0.098 0.000 1.053 149 F HN 0.723 nan 8.300 nan 0.000 0.571 150 G N 3.440 111.742 108.800 -0.830 0.000 2.184 150 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 150 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 150 G C 0.359 175.100 174.900 -0.264 0.000 0.975 150 G CA 0.109 44.874 45.100 -0.558 0.000 0.642 150 G HN 1.334 nan 8.290 nan 0.000 0.536 151 G N -1.942 106.728 108.800 -0.216 0.000 2.509 151 G HA2 0.781 4.741 3.960 -0.000 0.000 0.328 151 G HA3 0.781 4.741 3.960 -0.000 0.000 0.328 151 G C 0.563 175.417 174.900 -0.076 0.000 1.194 151 G CA 0.414 45.440 45.100 -0.124 0.000 0.967 151 G HN 1.295 nan 8.290 nan 0.000 0.488 152 A N -0.685 122.117 122.820 -0.031 0.000 2.419 152 A HA 0.450 4.770 4.320 -0.000 0.000 0.233 152 A C 0.607 178.239 177.584 0.080 0.000 1.217 152 A CA 0.097 52.146 52.037 0.020 0.000 0.944 152 A CB 0.312 19.320 19.000 0.013 0.000 1.025 152 A HN 0.525 nan 8.150 nan 0.000 0.524 153 E N 0.613 120.845 120.200 0.053 0.000 2.195 153 E HA 0.465 4.815 4.350 -0.000 0.000 0.271 153 E C -0.488 176.132 176.600 0.034 0.000 0.923 153 E CA -0.820 55.632 56.400 0.087 0.000 0.790 153 E CB 1.956 31.697 29.700 0.068 0.000 1.155 153 E HN 0.547 nan 8.360 nan 0.000 0.402 154 I N -0.238 120.324 120.570 -0.014 0.000 2.779 154 I HA 0.124 4.293 4.170 -0.000 0.000 0.285 154 I C -0.190 175.945 176.117 0.030 0.000 1.134 154 I CA 0.002 61.270 61.300 -0.053 0.000 1.398 154 I CB 0.372 38.268 38.000 -0.173 0.000 1.404 154 I HN 0.667 nan 8.210 nan 0.000 0.587 155 Y N 3.186 123.401 120.300 -0.142 0.000 3.261 155 Y HA 0.337 4.887 4.550 -0.000 0.000 0.157 155 Y C 0.022 175.788 175.900 -0.224 0.000 0.889 155 Y CA -0.322 57.636 58.100 -0.238 0.000 1.869 155 Y CB 0.034 38.286 38.460 -0.348 0.000 1.379 155 Y HN 0.501 nan 8.280 nan 0.000 0.306 156 Y N 0.460 120.836 120.300 0.128 0.000 2.289 156 Y HA 0.490 5.040 4.550 -0.000 0.000 0.332 156 Y C 1.005 176.900 175.900 -0.009 0.000 1.324 156 Y CA -0.088 58.044 58.100 0.054 0.000 1.478 156 Y CB 0.375 38.951 38.460 0.192 0.000 1.378 156 Y HN 0.223 nan 8.280 nan 0.000 0.558 157 G N -1.050 107.863 108.800 0.189 0.000 2.938 157 G HA2 0.305 4.265 3.960 -0.000 0.000 0.258 157 G HA3 0.305 4.265 3.960 -0.000 0.000 0.258 157 G C 0.309 175.256 174.900 0.078 0.000 1.356 157 G CA -0.343 44.792 45.100 0.057 0.000 1.052 157 G HN 0.599 nan 8.290 nan 0.000 0.550 158 T N -1.193 113.388 114.554 0.045 0.000 3.163 158 T HA -0.047 4.302 4.350 -0.000 0.000 0.260 158 T C 0.596 175.334 174.700 0.064 0.000 1.156 158 T CA 0.154 62.293 62.100 0.066 0.000 1.072 158 T CB -0.586 68.331 68.868 0.081 0.000 0.937 158 T HN 0.405 nan 8.240 nan 0.000 0.528 159 N N 3.213 121.950 118.700 0.062 0.000 2.931 159 N HA -0.093 4.647 4.740 -0.000 0.000 0.311 159 N C -2.438 173.090 175.510 0.030 0.000 1.118 159 N CA 0.519 53.594 53.050 0.042 0.000 0.785 159 N CB -0.213 38.281 38.487 0.012 0.000 1.002 159 N HN 0.466 nan 8.380 nan 0.000 0.603 160 P HA 0.297 nan 4.420 nan 0.000 0.278 160 P C -0.350 176.952 177.300 0.004 0.000 1.258 160 P CA -0.647 62.458 63.100 0.008 0.000 0.811 160 P CB 1.219 32.925 31.700 0.009 0.000 1.063 161 L N 0.794 122.001 121.223 -0.026 0.000 2.388 161 L HA 0.845 5.184 4.340 -0.000 0.000 0.264 161 L C -1.559 175.280 176.870 -0.052 0.000 0.998 161 L CA -0.779 54.060 54.840 -0.002 0.000 0.817 161 L CB 1.843 43.912 42.059 0.017 0.000 1.338 161 L HN 0.597 nan 8.230 nan 0.000 0.414 162 A N 3.389 126.227 122.820 0.030 0.000 2.572 162 A HA 0.858 5.177 4.320 -0.000 0.000 0.295 162 A C -1.925 175.781 177.584 0.203 0.000 1.072 162 A CA -0.413 51.641 52.037 0.028 0.000 0.691 162 A CB 1.278 20.295 19.000 0.028 0.000 1.291 162 A HN 0.891 nan 8.150 nan 0.000 0.404 163 F N 0.456 120.441 119.950 0.059 0.000 2.608 163 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 163 F C -0.487 175.391 175.800 0.129 0.000 1.103 163 F CA 0.285 58.359 58.000 0.123 0.000 0.954 163 F CB 1.854 40.981 39.000 0.212 0.000 1.267 163 F HN 1.272 nan 8.300 nan 0.000 0.444 164 A N 3.343 125.690 122.820 -0.788 0.000 2.604 164 A HA 0.977 5.297 4.320 -0.000 0.000 0.295 164 A C -1.954 175.243 177.584 -0.645 0.000 1.067 164 A CA -0.186 51.558 52.037 -0.488 0.000 0.683 164 A CB 1.379 20.260 19.000 -0.198 0.000 1.281 164 A HN 1.908 nan 8.150 nan 0.000 0.407 165 A N 1.840 124.490 122.820 -0.283 0.000 2.547 165 A HA 0.916 5.236 4.320 -0.000 0.000 0.297 165 A C -3.296 174.307 177.584 0.031 0.000 1.056 165 A CA -1.425 50.572 52.037 -0.067 0.000 0.688 165 A CB 1.755 20.806 19.000 0.085 0.000 1.282 165 A HN 0.600 nan 8.150 nan 0.000 0.400 166 P HA 0.432 nan 4.420 nan 0.000 0.279 166 P C 0.258 177.597 177.300 0.065 0.000 1.239 166 P CA 0.336 63.480 63.100 0.074 0.000 0.789 166 P CB 1.773 33.520 31.700 0.077 0.000 0.933 167 G N 2.140 110.936 108.800 -0.007 0.000 2.990 167 G HA2 0.313 4.273 3.960 -0.000 0.000 0.208 167 G HA3 0.313 4.273 3.960 -0.000 0.000 0.208 167 G C -0.590 174.297 174.900 -0.021 0.000 1.334 167 G CA -0.626 44.446 45.100 -0.046 0.000 1.024 167 G HN 0.468 nan 8.290 nan 0.000 0.574 168 E N -0.668 119.510 120.200 -0.037 0.000 2.374 168 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 168 E C 1.153 177.739 176.600 -0.024 0.000 1.101 168 E CA 0.554 56.938 56.400 -0.026 0.000 0.907 168 E CB 0.863 30.544 29.700 -0.031 0.000 1.014 168 E HN 0.873 nan 8.360 nan 0.000 0.427 169 G N 2.517 111.305 108.800 -0.019 0.000 2.660 169 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.321 169 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.321 169 G C 0.351 175.237 174.900 -0.022 0.000 1.246 169 G CA 0.803 45.892 45.100 -0.019 0.000 1.000 169 G HN 0.670 nan 8.290 nan 0.000 0.550 170 D N 2.095 122.483 120.400 -0.020 0.000 2.349 170 D HA 0.276 4.916 4.640 -0.000 0.000 0.214 170 D C 0.864 177.153 176.300 -0.019 0.000 1.063 170 D CA 0.238 54.225 54.000 -0.021 0.000 0.847 170 D CB 0.190 40.981 40.800 -0.015 0.000 0.933 170 D HN 0.544 nan 8.370 nan 0.000 0.513 171 E N 0.578 120.764 120.200 -0.023 0.000 2.376 171 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 171 E C -0.123 176.458 176.600 -0.032 0.000 1.009 171 E CA 0.373 56.755 56.400 -0.029 0.000 0.902 171 E CB 1.108 30.775 29.700 -0.054 0.000 0.972 171 E HN 0.165 nan 8.360 nan 0.000 0.439 172 I N 3.484 124.041 120.570 -0.022 0.000 2.619 172 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 172 I C -0.825 175.298 176.117 0.009 0.000 1.100 172 I CA -0.726 60.565 61.300 -0.015 0.000 1.043 172 I CB 1.775 39.768 38.000 -0.012 0.000 1.239 172 I HN 0.322 nan 8.210 nan 0.000 0.420 173 L N 5.602 126.831 121.223 0.010 0.000 2.262 173 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 173 L C -0.780 176.181 176.870 0.151 0.000 1.035 173 L CA 0.063 54.953 54.840 0.083 0.000 0.820 173 L CB 0.937 43.027 42.059 0.052 0.000 1.204 173 L HN 0.627 nan 8.230 nan 0.000 0.424 174 T N 4.316 118.994 114.554 0.207 0.000 2.792 174 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 174 T C -0.937 173.959 174.700 0.328 0.000 0.990 174 T CA -0.298 61.925 62.100 0.205 0.000 0.960 174 T CB 1.268 70.215 68.868 0.130 0.000 0.939 174 T HN 0.311 nan 8.240 nan 0.000 0.439 175 F N 3.120 123.190 119.950 0.201 0.000 2.493 175 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 175 F C -0.864 175.020 175.800 0.140 0.000 1.126 175 F CA -1.247 56.856 58.000 0.171 0.000 0.937 175 F CB 1.475 40.599 39.000 0.208 0.000 1.146 175 F HN 0.481 nan 8.300 nan 0.000 0.442 179 T N -1.080 113.492 114.554 0.031 0.000 3.129 179 T HA 0.273 4.623 4.350 -0.000 0.000 0.251 179 T C 0.885 175.626 174.700 0.069 0.000 1.117 179 T CA 1.164 63.294 62.100 0.050 0.000 1.034 179 T CB -0.858 68.038 68.868 0.047 0.000 0.968 179 T HN 1.367 nan 8.240 nan 0.000 0.526 180 T N -0.718 113.872 114.554 0.060 0.000 2.912 180 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 180 T C 1.500 176.222 174.700 0.037 0.000 0.989 180 T CA -0.738 61.402 62.100 0.068 0.000 0.995 180 T CB 1.491 70.403 68.868 0.074 0.000 1.077 180 T HN -0.130 nan 8.240 nan 0.000 0.531 181 V N 0.018 119.958 119.914 0.044 0.000 2.287 181 V HA -0.040 4.080 4.120 -0.000 0.000 0.248 181 V C 1.057 177.064 176.094 -0.145 0.000 1.053 181 V CA 1.758 64.063 62.300 0.008 0.000 1.027 181 V CB -0.871 31.006 31.823 0.089 0.000 0.646 181 V HN 0.948 nan 8.190 nan 0.000 0.447 182 Q N -1.660 117.996 119.800 -0.240 0.000 2.421 182 Q HA 0.674 5.014 4.340 -0.000 0.000 0.280 182 Q C -0.605 175.269 176.000 -0.210 0.000 1.085 182 Q CA -0.015 55.509 55.803 -0.465 0.000 0.807 182 Q CB 1.916 29.902 28.738 -1.254 0.000 1.405 182 Q HN 0.366 nan 8.270 nan 0.000 0.419 183 A N 2.523 125.241 122.820 -0.169 0.000 2.366 183 A HA 0.090 4.410 4.320 -0.000 0.000 0.249 183 A C 0.501 178.145 177.584 0.101 0.000 1.084 183 A CA -0.117 51.926 52.037 0.009 0.000 0.794 183 A CB -0.099 18.919 19.000 0.030 0.000 1.034 183 A HN 1.051 nan 8.150 nan 0.000 0.491 184 W N 1.621 122.903 121.300 -0.029 0.000 2.374 184 W HA -0.134 4.526 4.660 -0.000 0.000 0.288 184 W C 1.654 178.157 176.519 -0.028 0.000 1.218 184 W CA 1.221 58.552 57.345 -0.023 0.000 1.245 184 W CB -0.060 29.383 29.460 -0.027 0.000 1.126 184 W HN 0.844 nan 8.180 nan 0.000 0.545 185 G N 0.955 109.721 108.800 -0.057 0.000 2.462 185 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 185 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 185 G C 1.484 176.273 174.900 -0.185 0.000 1.121 185 G CA 0.737 45.741 45.100 -0.159 0.000 0.758 185 G HN 0.056 nan 8.290 nan 0.000 0.559 186 K N 0.217 120.526 120.400 -0.153 0.000 2.167 186 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 186 K C 2.546 179.119 176.600 -0.045 0.000 1.052 186 K CA 0.328 56.567 56.287 -0.079 0.000 0.956 186 K CB -0.656 31.734 32.500 -0.182 0.000 0.735 186 K HN 0.293 nan 8.250 nan 0.000 0.451 187 V N 1.584 121.378 119.914 -0.199 0.000 2.548 187 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 187 V C 2.337 178.086 176.094 -0.575 0.000 1.055 187 V CA 1.048 63.151 62.300 -0.327 0.000 1.065 187 V CB -0.373 31.172 31.823 -0.465 0.000 0.681 187 V HN 0.158 nan 8.190 nan 0.000 0.462 188 L N -0.263 120.520 121.223 -0.734 0.000 2.017 188 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 188 L C 2.458 179.130 176.870 -0.330 0.000 1.073 188 L CA 1.803 56.284 54.840 -0.598 0.000 0.745 188 L CB -0.634 41.084 42.059 -0.569 0.000 0.894 188 L HN 0.353 nan 8.230 nan 0.000 0.432 189 D N 0.183 120.443 120.400 -0.232 0.000 2.092 189 D HA -0.168 4.471 4.640 -0.000 0.000 0.193 189 D C 2.099 178.336 176.300 -0.104 0.000 0.994 189 D CA 1.575 55.500 54.000 -0.126 0.000 0.828 189 D CB 0.149 40.909 40.800 -0.067 0.000 0.963 189 D HN 0.257 nan 8.370 nan 0.000 0.450 190 A N 0.163 122.920 122.820 -0.105 0.000 2.121 190 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 190 A C 2.209 179.701 177.584 -0.152 0.000 1.154 190 A CA 0.936 52.920 52.037 -0.088 0.000 0.679 190 A CB -0.314 18.648 19.000 -0.064 0.000 0.795 190 A HN 0.123 nan 8.150 nan 0.000 0.458 191 R N -0.007 120.324 120.500 -0.281 0.000 2.062 191 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 191 R C 2.634 178.883 176.300 -0.086 0.000 1.128 191 R CA 1.644 57.470 56.100 -0.457 0.000 0.960 191 R CB -0.184 29.727 30.300 -0.648 0.000 0.855 191 R HN 0.694 nan 8.270 nan 0.000 0.432 192 S N 0.227 115.885 115.700 -0.071 0.000 2.406 192 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 192 S C 1.702 176.319 174.600 0.028 0.000 1.020 192 S CA 0.555 58.760 58.200 0.008 0.000 0.965 192 S CB -0.112 63.072 63.200 -0.027 0.000 0.798 192 S HN 0.275 nan 8.310 nan 0.000 0.488 193 R N 1.247 121.749 120.500 0.004 0.000 2.313 193 R HA 0.284 4.624 4.340 -0.000 0.000 0.199 193 R C 0.143 176.465 176.300 0.037 0.000 0.958 193 R CA 0.114 56.222 56.100 0.014 0.000 1.047 193 R CB -0.531 29.769 30.300 -0.000 0.000 0.955 193 R HN 0.481 nan 8.270 nan 0.000 0.481 197 I N -0.890 119.536 120.570 -0.242 0.000 3.042 197 I HA 0.735 4.904 4.170 -0.000 0.000 0.310 197 I C -2.931 172.839 176.117 -0.579 0.000 1.117 197 I CA -3.061 57.933 61.300 -0.510 0.000 1.003 197 I CB 1.650 39.330 38.000 -0.534 0.000 1.228 197 I HN 0.379 nan 8.210 nan 0.000 0.443 198 P HA 0.059 nan 4.420 nan 0.000 0.269 198 P C -0.274 176.738 177.300 -0.480 0.000 1.215 198 P CA -0.029 62.693 63.100 -0.630 0.000 0.780 198 P CB 0.405 31.665 31.700 -0.735 0.000 0.898 199 D N 0.013 120.275 120.400 -0.231 0.000 2.338 199 D HA -0.071 4.569 4.640 -0.000 0.000 0.239 199 D C 0.555 176.833 176.300 -0.036 0.000 1.095 199 D CA 0.567 54.498 54.000 -0.115 0.000 0.888 199 D CB -0.764 40.002 40.800 -0.057 0.000 0.899 199 D HN 0.389 nan 8.370 nan 0.000 0.525 200 T N -4.945 109.591 114.554 -0.029 0.000 3.054 200 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 200 T C 1.000 175.926 174.700 0.376 0.000 1.035 200 T CA -0.459 61.741 62.100 0.167 0.000 0.941 200 T CB -0.343 68.660 68.868 0.225 0.000 1.026 200 T HN 0.061 nan 8.240 nan 0.000 0.533 201 W N 2.310 123.646 121.300 0.060 0.000 2.812 201 W HA 0.760 5.420 4.660 -0.000 0.000 0.263 201 W C 0.904 177.476 176.519 0.087 0.000 1.284 201 W CA -0.903 56.486 57.345 0.074 0.000 1.430 201 W CB -0.407 29.093 29.460 0.067 0.000 1.088 201 W HN 0.461 nan 8.180 nan 0.000 0.623 202 A N -0.648 122.352 122.820 0.299 0.000 2.609 202 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 202 A C -1.591 176.077 177.584 0.139 0.000 1.096 202 A CA -0.507 51.660 52.037 0.216 0.000 0.684 202 A CB 1.492 20.642 19.000 0.251 0.000 1.282 202 A HN -0.203 nan 8.150 nan 0.000 0.412 203 V N 0.653 120.643 119.914 0.126 0.000 3.074 203 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 203 V C -0.729 175.443 176.094 0.130 0.000 1.117 203 V CA -0.153 62.208 62.300 0.101 0.000 1.014 203 V CB 2.261 34.132 31.823 0.080 0.000 1.057 203 V HN 1.215 nan 8.190 nan 0.000 0.438 204 D N 1.691 122.158 120.400 0.112 0.000 2.469 204 D HA 0.146 4.786 4.640 -0.000 0.000 0.278 204 D C 0.995 177.385 176.300 0.150 0.000 1.231 204 D CA -0.290 53.785 54.000 0.125 0.000 1.075 204 D CB 0.269 41.110 40.800 0.067 0.000 1.121 204 D HN 0.471 nan 8.370 nan 0.000 0.571 205 K N -0.820 119.603 120.400 0.038 0.000 2.362 205 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 205 K C 0.847 177.395 176.600 -0.086 0.000 1.046 205 K CA 0.868 57.038 56.287 -0.194 0.000 0.952 205 K CB -0.216 32.110 32.500 -0.290 0.000 0.753 205 K HN 0.462 nan 8.250 nan 0.000 0.466 206 N N -0.907 117.784 118.700 -0.014 0.000 2.236 206 N HA 0.014 4.754 4.740 -0.000 0.000 0.196 206 N C 0.088 175.606 175.510 0.014 0.000 1.114 206 N CA 0.512 53.557 53.050 -0.008 0.000 0.859 206 N CB 0.633 39.111 38.487 -0.014 0.000 0.982 206 N HN 0.371 nan 8.380 nan 0.000 0.493 207 G N 0.699 109.524 108.800 0.042 0.000 2.131 207 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.223 207 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.223 207 G C -0.286 174.623 174.900 0.016 0.000 0.990 207 G CA -0.036 45.081 45.100 0.029 0.000 0.671 207 G HN 0.127 nan 8.290 nan 0.000 0.521 208 V N 2.039 121.968 119.914 0.025 0.000 2.427 208 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 208 V C -1.350 174.763 176.094 0.031 0.000 1.034 208 V CA -1.923 60.388 62.300 0.018 0.000 0.893 208 V CB 1.633 33.463 31.823 0.012 0.000 0.982 208 V HN 0.195 nan 8.190 nan 0.000 0.452 209 P HA 0.044 nan 4.420 nan 0.000 0.265 209 P C -0.267 177.048 177.300 0.025 0.000 1.187 209 P CA 0.579 63.698 63.100 0.033 0.000 0.766 209 P CB 0.707 32.422 31.700 0.026 0.000 0.820 210 T N 0.027 114.597 114.554 0.026 0.000 2.916 210 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 210 T C 0.852 175.541 174.700 -0.017 0.000 1.119 210 T CA -0.244 61.865 62.100 0.015 0.000 1.008 210 T CB 0.908 69.802 68.868 0.043 0.000 1.129 210 T HN 0.440 nan 8.240 nan 0.000 0.480 211 T N -0.287 114.248 114.554 -0.031 0.000 3.069 211 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 211 T C 0.257 174.927 174.700 -0.051 0.000 1.053 211 T CA -0.169 61.885 62.100 -0.076 0.000 0.964 211 T CB 0.050 68.871 68.868 -0.079 0.000 1.005 211 T HN 0.467 nan 8.240 nan 0.000 0.532 212 D N 3.071 123.472 120.400 0.001 0.000 2.280 212 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 212 D C -1.456 174.869 176.300 0.041 0.000 1.129 212 D CA -2.490 51.538 54.000 0.048 0.000 0.848 212 D CB 2.163 43.014 40.800 0.085 0.000 1.107 212 D HN 0.024 nan 8.370 nan 0.000 0.471 213 P HA -0.038 nan 4.420 nan 0.000 0.233 213 P C 0.976 178.137 177.300 -0.232 0.000 1.167 213 P CA 0.515 63.518 63.100 -0.161 0.000 0.770 213 P CB 0.129 31.640 31.700 -0.315 0.000 0.837 214 F N 0.221 120.189 119.950 0.029 0.000 2.656 214 F HA 0.299 4.826 4.527 -0.000 0.000 0.291 214 F C 2.406 178.246 175.800 0.067 0.000 1.122 214 F CA 0.433 58.459 58.000 0.043 0.000 1.427 214 F CB -0.581 38.431 39.000 0.019 0.000 1.125 214 F HN -0.112 nan 8.300 nan 0.000 0.583 215 A N -0.083 122.864 122.820 0.212 0.000 2.275 215 A HA 0.262 4.582 4.320 -0.000 0.000 0.212 215 A C 0.622 178.300 177.584 0.157 0.000 1.201 215 A CA 0.035 52.167 52.037 0.158 0.000 0.843 215 A CB -0.733 18.337 19.000 0.115 0.000 0.873 215 A HN -0.021 nan 8.150 nan 0.000 0.492 216 V N 0.898 120.913 119.914 0.168 0.000 2.485 216 V HA -0.001 4.119 4.120 -0.000 0.000 0.287 216 V C 1.345 177.587 176.094 0.247 0.000 1.022 216 V CA 0.964 63.385 62.300 0.202 0.000 1.067 216 V CB 0.415 32.378 31.823 0.234 0.000 0.967 216 V HN 0.735 nan 8.190 nan 0.000 0.479 217 H N 3.777 122.912 119.070 0.108 0.000 2.615 217 H HA 0.620 5.176 4.556 -0.000 0.000 0.275 217 H C 0.430 175.784 175.328 0.044 0.000 0.981 217 H CA 0.888 56.978 56.048 0.071 0.000 1.252 217 H CB 0.702 30.491 29.762 0.046 0.000 1.447 217 H HN 0.738 nan 8.280 nan 0.000 0.498 218 A N 0.349 123.147 122.820 -0.037 0.000 2.587 218 A HA 0.545 4.865 4.320 -0.000 0.000 0.293 218 A C -1.455 176.154 177.584 0.042 0.000 1.087 218 A CA -0.778 51.194 52.037 -0.107 0.000 0.692 218 A CB 0.920 19.836 19.000 -0.140 0.000 1.291 218 A HN 0.195 nan 8.150 nan 0.000 0.407 219 L N 0.738 121.984 121.223 0.039 0.000 2.387 219 L HA 0.565 4.904 4.340 -0.000 0.000 0.266 219 L C -0.431 176.502 176.870 0.104 0.000 1.059 219 L CA -0.728 54.189 54.840 0.128 0.000 0.801 219 L CB 1.136 43.281 42.059 0.144 0.000 1.223 219 L HN 0.611 nan 8.230 nan 0.000 0.456 220 L N 2.242 123.548 121.223 0.139 0.000 2.360 220 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 220 L C -2.184 174.764 176.870 0.129 0.000 1.057 220 L CA -1.788 53.129 54.840 0.128 0.000 0.803 220 L CB 1.469 43.620 42.059 0.152 0.000 1.207 220 L HN 0.322 nan 8.230 nan 0.000 0.445 221 P HA 0.145 nan 4.420 nan 0.000 0.281 221 P C -0.818 176.566 177.300 0.140 0.000 1.252 221 P CA -0.413 62.777 63.100 0.150 0.000 0.778 221 P CB 1.278 33.090 31.700 0.187 0.000 0.895 222 A N 3.944 126.831 122.820 0.111 0.000 2.540 222 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 222 A C 1.298 178.935 177.584 0.089 0.000 1.061 222 A CA 0.476 52.569 52.037 0.093 0.000 0.758 222 A CB -1.226 17.818 19.000 0.073 0.000 0.991 222 A HN 0.843 nan 8.150 nan 0.000 0.502 223 A N 1.853 124.723 122.820 0.083 0.000 2.748 223 A HA 0.156 4.476 4.320 -0.000 0.000 0.297 223 A C 2.230 179.829 177.584 0.025 0.000 1.508 223 A CA 1.583 53.653 52.037 0.055 0.000 0.799 223 A CB -1.911 17.110 19.000 0.033 0.000 1.011 223 A HN 3.230 nan 8.150 nan 0.000 0.500 224 G N -1.401 107.449 108.800 0.085 0.000 2.660 224 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.321 224 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.321 224 G C -0.582 174.287 174.900 -0.052 0.000 1.246 224 G CA 0.977 46.115 45.100 0.065 0.000 1.000 224 G HN 0.907 nan 8.290 nan 0.000 0.550 225 P HA -0.050 nan 4.420 nan 0.000 0.217 225 P C 1.751 179.045 177.300 -0.009 0.000 1.148 225 P CA 2.181 65.155 63.100 -0.210 0.000 0.828 225 P CB -0.136 31.282 31.700 -0.471 0.000 0.783 226 K N -0.875 119.498 120.400 -0.045 0.000 2.001 226 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 226 K C 2.441 179.066 176.600 0.042 0.000 1.048 226 K CA 1.578 57.859 56.287 -0.011 0.000 0.932 226 K CB -1.136 31.353 32.500 -0.017 0.000 0.715 226 K HN 0.148 nan 8.250 nan 0.000 0.437 227 G N 0.782 109.630 108.800 0.081 0.000 2.422 227 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 227 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 227 G C 1.394 176.397 174.900 0.171 0.000 1.146 227 G CA 0.667 45.832 45.100 0.108 0.000 0.769 227 G HN 0.243 nan 8.290 nan 0.000 0.547 228 Y N 2.236 122.569 120.300 0.056 0.000 2.097 228 Y HA -0.093 4.457 4.550 -0.000 0.000 0.282 228 Y C 2.688 178.614 175.900 0.043 0.000 1.152 228 Y CA 1.394 59.555 58.100 0.101 0.000 1.136 228 Y CB -0.873 37.670 38.460 0.138 0.000 0.975 228 Y HN 0.104 nan 8.280 nan 0.000 0.498 229 G N 0.826 109.588 108.800 -0.063 0.000 2.418 229 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 229 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 229 G C 1.078 175.902 174.900 -0.126 0.000 1.158 229 G CA 0.579 45.564 45.100 -0.191 0.000 0.771 229 G HN 0.329 nan 8.290 nan 0.000 0.545 235 D N 1.312 121.644 120.400 -0.113 0.000 2.144 235 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 235 D C 2.059 178.366 176.300 0.012 0.000 0.978 235 D CA 1.550 55.547 54.000 -0.006 0.000 0.833 235 D CB 0.383 41.224 40.800 0.068 0.000 0.961 235 D HN 0.110 nan 8.370 nan 0.000 0.470 236 V N 0.330 120.220 119.914 -0.039 0.000 2.358 236 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 236 V C 2.510 178.570 176.094 -0.056 0.000 1.047 236 V CA 1.208 63.472 62.300 -0.060 0.000 1.035 236 V CB -0.380 31.403 31.823 -0.067 0.000 0.658 236 V HN 0.325 nan 8.190 nan 0.000 0.452 237 L N 0.464 121.659 121.223 -0.047 0.000 2.109 237 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 237 L C 2.216 179.062 176.870 -0.039 0.000 1.086 237 L CA 1.862 56.678 54.840 -0.040 0.000 0.760 237 L CB -0.383 41.656 42.059 -0.034 0.000 0.910 237 L HN 0.547 nan 8.230 nan 0.000 0.437 238 S N -2.120 113.561 115.700 -0.032 0.000 2.578 238 S HA 0.253 4.723 4.470 -0.000 0.000 0.231 238 S C 1.009 175.601 174.600 -0.013 0.000 0.994 238 S CA 0.080 58.258 58.200 -0.036 0.000 0.956 238 S CB 0.948 64.124 63.200 -0.041 0.000 0.870 238 S HN 0.325 nan 8.310 nan 0.000 0.494 239 G N 1.186 109.990 108.800 0.007 0.000 2.529 239 G HA2 0.202 4.162 3.960 -0.000 0.000 0.193 239 G HA3 0.202 4.162 3.960 -0.000 0.000 0.193 239 G C 0.910 175.827 174.900 0.029 0.000 1.230 239 G CA 0.525 45.657 45.100 0.054 0.000 0.668 239 G HN 0.282 nan 8.290 nan 0.000 0.665 240 V N 1.616 121.502 119.914 -0.046 0.000 2.515 240 V HA -0.050 4.069 4.120 -0.000 0.000 0.250 240 V C 2.636 178.671 176.094 -0.098 0.000 1.058 240 V CA 1.508 63.708 62.300 -0.166 0.000 1.064 240 V CB -0.271 31.340 31.823 -0.353 0.000 0.675 240 V HN 0.278 nan 8.190 nan 0.000 0.461 241 L N -0.182 121.000 121.223 -0.068 0.000 2.141 241 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 241 L C 1.821 178.670 176.870 -0.035 0.000 1.094 241 L CA 1.869 56.678 54.840 -0.052 0.000 0.763 241 L CB -0.342 41.689 42.059 -0.047 0.000 0.908 241 L HN 0.253 nan 8.230 nan 0.000 0.437 242 L N -0.511 120.696 121.223 -0.027 0.000 2.629 242 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 242 L C 1.363 178.240 176.870 0.012 0.000 1.151 242 L CA 0.373 55.203 54.840 -0.017 0.000 0.924 242 L CB -0.856 41.182 42.059 -0.034 0.000 1.137 242 L HN 0.449 nan 8.230 nan 0.000 0.457 243 G N 1.079 109.888 108.800 0.015 0.000 2.225 243 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 243 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 243 G C 0.130 175.075 174.900 0.075 0.000 1.024 243 G CA 0.252 45.377 45.100 0.041 0.000 0.784 243 G HN 0.288 nan 8.290 nan 0.000 0.507 244 L N -0.254 121.020 121.223 0.084 0.000 2.400 244 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 244 L C -1.565 175.414 176.870 0.183 0.000 1.061 244 L CA -2.522 52.379 54.840 0.102 0.000 0.799 244 L CB 0.874 42.973 42.059 0.068 0.000 1.240 244 L HN -0.133 nan 8.230 nan 0.000 0.461 245 P HA 0.079 nan 4.420 nan 0.000 0.267 245 P C -1.223 176.178 177.300 0.168 0.000 1.200 245 P CA 0.291 63.444 63.100 0.088 0.000 0.772 245 P CB 0.269 31.966 31.700 -0.005 0.000 0.855 246 F N -1.085 118.858 119.950 -0.013 0.000 2.664 246 F HA 0.776 5.303 4.527 -0.000 0.000 0.317 246 F C 0.838 176.583 175.800 -0.092 0.000 1.108 246 F CA -0.317 57.683 58.000 0.000 0.000 0.957 246 F CB 0.597 39.636 39.000 0.064 0.000 1.365 246 F HN 0.685 nan 8.300 nan 0.000 0.475 247 G N 2.012 110.837 108.800 0.043 0.000 2.596 247 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.295 247 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.295 247 G C 0.756 175.212 174.900 -0.739 0.000 1.240 247 G CA 0.929 45.679 45.100 -0.583 0.000 0.985 247 G HN 1.369 nan 8.290 nan 0.000 0.555 248 R N 0.882 120.718 120.500 -1.107 0.000 2.328 248 R HA 0.089 4.429 4.340 -0.000 0.000 0.207 248 R C 2.191 178.269 176.300 -0.370 0.000 1.056 248 R CA 1.846 57.591 56.100 -0.592 0.000 1.016 248 R CB -0.324 29.720 30.300 -0.428 0.000 0.872 248 R HN 0.668 nan 8.270 nan 0.000 0.471 249 Q N 0.996 120.551 119.800 -0.408 0.000 2.435 249 Q HA 0.081 4.421 4.340 -0.000 0.000 0.207 249 Q C 0.114 176.003 176.000 -0.184 0.000 0.956 249 Q CA 0.242 55.872 55.803 -0.288 0.000 0.917 249 Q CB 0.354 28.873 28.738 -0.366 0.000 0.997 249 Q HN 0.124 nan 8.270 nan 0.000 0.497 250 V N 2.705 122.519 119.914 -0.168 0.000 2.673 250 V HA -0.055 4.065 4.120 -0.000 0.000 0.303 250 V C 0.770 176.815 176.094 -0.081 0.000 1.046 250 V CA -0.085 62.162 62.300 -0.088 0.000 1.126 250 V CB 0.857 32.648 31.823 -0.054 0.000 0.934 250 V HN 0.328 nan 8.190 nan 0.000 0.487 251 S N 3.961 119.630 115.700 -0.052 0.000 2.576 251 S HA 0.306 4.776 4.470 -0.000 0.000 0.272 251 S C 0.117 174.682 174.600 -0.058 0.000 1.352 251 S CA -0.210 57.963 58.200 -0.046 0.000 1.021 251 S CB 1.166 64.352 63.200 -0.024 0.000 0.887 251 S HN 0.769 nan 8.310 nan 0.000 0.542 255 D N 1.302 121.769 120.400 0.112 0.000 2.104 255 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 255 D C 0.437 176.790 176.300 0.088 0.000 0.994 255 D CA 2.191 56.238 54.000 0.080 0.000 0.830 255 D CB 0.310 41.129 40.800 0.031 0.000 0.959 255 D HN 0.296 nan 8.370 nan 0.000 0.452 256 D N -0.736 119.714 120.400 0.082 0.000 2.300 256 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 256 D C 0.705 177.039 176.300 0.057 0.000 1.326 256 D CA -0.320 53.737 54.000 0.095 0.000 0.942 256 D CB 0.528 41.377 40.800 0.081 0.000 1.495 256 D HN -0.232 nan 8.370 nan 0.000 0.545 257 L N 2.608 123.846 121.223 0.024 0.000 2.265 257 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 257 L C 1.638 178.368 176.870 -0.235 0.000 1.117 257 L CA 1.149 55.902 54.840 -0.144 0.000 0.782 257 L CB -0.691 41.227 42.059 -0.236 0.000 0.914 257 L HN 0.565 nan 8.230 nan 0.000 0.441 258 H N -1.134 117.916 119.070 -0.033 0.000 2.548 258 H HA 0.299 4.855 4.556 -0.000 0.000 0.265 258 H C 0.750 176.062 175.328 -0.027 0.000 0.969 258 H CA 0.442 56.472 56.048 -0.029 0.000 1.155 258 H CB 0.669 30.422 29.762 -0.014 0.000 1.394 258 H HN 0.226 nan 8.280 nan 0.000 0.570 259 A N 0.685 123.544 122.820 0.065 0.000 2.356 259 A HA 0.589 4.909 4.320 -0.000 0.000 0.323 259 A C 0.589 178.172 177.584 -0.001 0.000 1.119 259 A CA -0.241 51.815 52.037 0.032 0.000 0.790 259 A CB 0.986 20.007 19.000 0.035 0.000 1.273 259 A HN 0.231 nan 8.150 nan 0.000 0.452 260 G N 0.088 108.884 108.800 -0.007 0.000 2.491 260 G HA2 0.359 4.319 3.960 -0.000 0.000 0.242 260 G HA3 0.359 4.319 3.960 -0.000 0.000 0.242 260 G C 0.584 175.479 174.900 -0.008 0.000 1.266 260 G CA -0.455 44.635 45.100 -0.016 0.000 0.844 260 G HN 0.649 nan 8.290 nan 0.000 0.571 261 R N 1.107 121.604 120.500 -0.005 0.000 2.092 261 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 261 R C 0.798 177.099 176.300 0.002 0.000 1.119 261 R CA 0.552 56.655 56.100 0.005 0.000 0.970 261 R CB -0.502 29.812 30.300 0.024 0.000 0.864 261 R HN 0.727 nan 8.270 nan 0.000 0.440 262 N N 0.070 118.770 118.700 -0.000 0.000 2.747 262 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 262 N C -0.588 174.926 175.510 0.006 0.000 1.107 262 N CA 0.596 53.647 53.050 0.003 0.000 0.707 262 N CB -1.554 36.935 38.487 0.004 0.000 1.054 262 N HN 0.211 nan 8.380 nan 0.000 0.555 263 L N 0.155 121.381 121.223 0.006 0.000 2.452 263 L HA 0.401 4.741 4.340 -0.000 0.000 0.267 263 L C 1.477 178.339 176.870 -0.014 0.000 1.188 263 L CA 0.135 54.979 54.840 0.007 0.000 0.821 263 L CB 0.666 42.737 42.059 0.020 0.000 1.102 263 L HN 0.172 nan 8.230 nan 0.000 0.470 264 G N 1.308 110.098 108.800 -0.017 0.000 2.453 264 G HA2 0.577 4.537 3.960 -0.000 0.000 0.323 264 G HA3 0.577 4.537 3.960 -0.000 0.000 0.323 264 G C -1.576 173.278 174.900 -0.078 0.000 1.198 264 G CA -0.291 44.779 45.100 -0.049 0.000 0.959 264 G HN 0.547 nan 8.290 nan 0.000 0.482 265 Q N 0.082 119.795 119.800 -0.145 0.000 2.379 265 Q HA 0.661 5.001 4.340 -0.000 0.000 0.278 265 Q C -2.127 173.716 176.000 -0.261 0.000 1.068 265 Q CA -0.823 54.862 55.803 -0.196 0.000 0.816 265 Q CB 2.672 31.242 28.738 -0.280 0.000 1.387 265 Q HN 0.478 nan 8.270 nan 0.000 0.413 266 L N 2.907 124.005 121.223 -0.208 0.000 2.381 266 L HA 0.530 4.869 4.340 -0.000 0.000 0.274 266 L C -1.674 175.149 176.870 -0.077 0.000 0.988 266 L CA -0.310 54.430 54.840 -0.167 0.000 0.824 266 L CB 1.630 43.648 42.059 -0.067 0.000 1.263 266 L HN 0.714 nan 8.230 nan 0.000 0.410 267 H N 5.793 124.839 119.070 -0.040 0.000 2.457 267 H HA 0.616 5.172 4.556 -0.000 0.000 0.335 267 H C -0.746 174.574 175.328 -0.014 0.000 1.115 267 H CA -0.486 55.549 56.048 -0.022 0.000 1.219 267 H CB 1.861 31.606 29.762 -0.028 0.000 1.471 267 H HN 0.515 nan 8.280 nan 0.000 0.491 268 I N 2.823 123.469 120.570 0.127 0.000 2.499 268 I HA 0.274 4.443 4.170 -0.000 0.000 0.288 268 I C -0.661 175.466 176.117 0.017 0.000 1.048 268 I CA -0.838 60.494 61.300 0.054 0.000 1.062 268 I CB 2.229 40.256 38.000 0.045 0.000 1.238 268 I HN 0.118 nan 8.210 nan 0.000 0.426 269 V N 7.084 126.984 119.914 -0.023 0.000 2.588 269 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 269 V C -0.337 175.682 176.094 -0.124 0.000 1.042 269 V CA -0.478 61.788 62.300 -0.057 0.000 0.877 269 V CB 2.426 34.222 31.823 -0.045 0.000 0.996 269 V HN 0.475 nan 8.190 nan 0.000 0.425 270 I N 3.672 124.162 120.570 -0.134 0.000 2.466 270 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 270 I C -0.441 175.516 176.117 -0.266 0.000 1.026 270 I CA -0.578 60.618 61.300 -0.173 0.000 1.078 270 I CB 2.092 40.009 38.000 -0.139 0.000 1.249 270 I HN 0.527 nan 8.210 nan 0.000 0.429 271 N N 8.208 126.670 118.700 -0.396 0.000 2.420 271 N HA 0.270 5.010 4.740 -0.000 0.000 0.249 271 N C -1.982 173.497 175.510 -0.052 0.000 1.033 271 N CA -2.217 50.533 53.050 -0.499 0.000 0.944 271 N CB 1.603 39.647 38.487 -0.739 0.000 1.113 271 N HN 0.224 nan 8.380 nan 0.000 0.502 272 P HA -0.088 nan 4.420 nan 0.000 0.217 272 P C 0.490 177.828 177.300 0.063 0.000 1.148 272 P CA 1.296 64.290 63.100 -0.176 0.000 0.828 272 P CB 0.272 31.529 31.700 -0.739 0.000 0.783 273 N N -1.524 117.230 118.700 0.090 0.000 2.272 273 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 273 N C 0.785 176.280 175.510 -0.025 0.000 1.014 273 N CA 0.870 53.950 53.050 0.050 0.000 0.870 273 N CB -0.710 37.800 38.487 0.039 0.000 0.975 273 N HN 0.133 nan 8.380 nan 0.000 0.433 274 F N -1.471 118.385 119.950 -0.157 0.000 2.773 274 F HA 0.207 4.734 4.527 -0.000 0.000 0.304 274 F C 0.467 175.840 175.800 -0.711 0.000 1.129 274 F CA 0.248 58.020 58.000 -0.381 0.000 1.378 274 F CB -0.041 38.693 39.000 -0.443 0.000 1.095 274 F HN 0.010 nan 8.300 nan 0.000 0.565 275 F N -1.982 118.004 119.950 0.059 0.000 2.815 275 F HA 0.190 4.717 4.527 -0.000 0.000 0.328 275 F C 0.876 176.693 175.800 0.029 0.000 0.982 275 F CA 0.357 58.379 58.000 0.036 0.000 1.154 275 F CB 0.218 39.235 39.000 0.028 0.000 0.980 275 F HN -0.141 nan 8.300 nan 0.000 0.603 276 S N -1.685 114.108 115.700 0.155 0.000 2.627 276 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 276 S C -0.648 174.008 174.600 0.093 0.000 1.147 276 S CA -0.727 57.547 58.200 0.123 0.000 0.944 276 S CB 0.513 63.825 63.200 0.187 0.000 1.201 276 S HN -0.030 nan 8.310 nan 0.000 0.479 277 S N 1.216 116.977 115.700 0.100 0.000 2.481 277 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 277 S C 1.457 176.127 174.600 0.115 0.000 1.243 277 S CA 0.207 58.453 58.200 0.077 0.000 1.078 277 S CB -0.095 63.139 63.200 0.057 0.000 0.916 277 S HN 1.570 nan 8.310 nan 0.000 0.495 278 S N 4.195 119.944 115.700 0.081 0.000 2.423 278 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 278 S C 1.557 176.244 174.600 0.146 0.000 1.014 278 S CA 0.784 59.048 58.200 0.107 0.000 0.965 278 S CB -0.358 62.883 63.200 0.068 0.000 0.785 278 S HN 0.865 nan 8.310 nan 0.000 0.495 279 E N 2.220 122.464 120.200 0.074 0.000 2.047 279 E HA -0.051 4.298 4.350 -0.000 0.000 0.191 279 E C 2.214 178.804 176.600 -0.017 0.000 0.987 279 E CA 0.855 57.274 56.400 0.031 0.000 0.799 279 E CB -0.875 28.827 29.700 0.004 0.000 0.752 279 E HN 0.533 nan 8.360 nan 0.000 0.449 280 L N -0.054 121.144 121.223 -0.042 0.000 2.156 280 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 280 L C 2.583 179.266 176.870 -0.312 0.000 1.095 280 L CA 0.829 55.514 54.840 -0.259 0.000 0.770 280 L CB -0.404 41.549 42.059 -0.177 0.000 0.914 280 L HN -0.004 nan 8.230 nan 0.000 0.439 281 F N 1.231 121.117 119.950 -0.107 0.000 2.069 281 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 281 F C 2.692 178.488 175.800 -0.007 0.000 1.113 281 F CA 1.673 59.683 58.000 0.017 0.000 1.214 281 F CB -0.120 38.919 39.000 0.066 0.000 0.978 281 F HN -0.123 nan 8.300 nan 0.000 0.474 282 R N -0.108 120.486 120.500 0.156 0.000 2.092 282 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 282 R C 2.253 178.496 176.300 -0.095 0.000 1.119 282 R CA 1.605 57.721 56.100 0.028 0.000 0.970 282 R CB -0.561 29.797 30.300 0.097 0.000 0.864 282 R HN 0.487 nan 8.270 nan 0.000 0.440 283 Q N -0.278 119.440 119.800 -0.138 0.000 2.084 283 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 283 Q C 1.785 177.733 176.000 -0.086 0.000 0.978 283 Q CA 1.537 57.255 55.803 -0.141 0.000 0.844 283 Q CB -0.123 28.488 28.738 -0.211 0.000 0.898 283 Q HN 0.660 nan 8.270 nan 0.000 0.426 284 H N -0.470 118.523 119.070 -0.127 0.000 2.423 284 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 284 H C 1.918 177.113 175.328 -0.222 0.000 1.075 284 H CA 0.402 56.353 56.048 -0.161 0.000 1.342 284 H CB 0.304 29.967 29.762 -0.165 0.000 1.395 284 H HN 0.085 nan 8.280 nan 0.000 0.530 285 L N -0.163 120.946 121.223 -0.190 0.000 2.072 285 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 285 L C 2.452 179.219 176.870 -0.172 0.000 1.079 285 L CA 1.099 55.800 54.840 -0.231 0.000 0.752 285 L CB -0.174 41.702 42.059 -0.305 0.000 0.906 285 L HN 0.072 nan 8.230 nan 0.000 0.436 286 S N -1.099 114.518 115.700 -0.137 0.000 2.368 286 S HA -0.260 4.209 4.470 -0.000 0.000 0.225 286 S C 1.885 176.424 174.600 -0.102 0.000 1.030 286 S CA 1.324 59.449 58.200 -0.125 0.000 0.999 286 S CB -0.215 62.934 63.200 -0.085 0.000 0.844 286 S HN 0.486 nan 8.310 nan 0.000 0.459 287 Q N 0.659 120.424 119.800 -0.059 0.000 2.084 287 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 287 Q C 0.541 176.507 176.000 -0.056 0.000 0.978 287 Q CA 1.032 56.816 55.803 -0.033 0.000 0.844 287 Q CB -0.286 28.462 28.738 0.017 0.000 0.898 287 Q HN 0.418 nan 8.270 nan 0.000 0.426 291 E N 1.402 121.608 120.200 0.011 0.000 2.038 291 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 291 E C 1.779 178.395 176.600 0.026 0.000 1.000 291 E CA 1.763 58.169 56.400 0.010 0.000 0.803 291 E CB -0.027 29.666 29.700 -0.011 0.000 0.750 291 E HN 0.247 nan 8.360 nan 0.000 0.448 292 L N 1.320 122.570 121.223 0.044 0.000 2.013 292 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 292 L C 2.544 179.462 176.870 0.081 0.000 1.073 292 L CA 1.205 56.081 54.840 0.061 0.000 0.753 292 L CB -0.583 41.539 42.059 0.104 0.000 0.890 292 L HN 0.287 nan 8.230 nan 0.000 0.432 293 N N 0.084 118.874 118.700 0.149 0.000 2.364 293 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 293 N C 1.633 177.185 175.510 0.070 0.000 1.022 293 N CA 1.089 54.227 53.050 0.147 0.000 0.883 293 N CB 0.197 38.831 38.487 0.244 0.000 0.965 293 N HN 0.342 nan 8.380 nan 0.000 0.438 294 A N 0.803 123.653 122.820 0.050 0.000 2.132 294 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 294 A C 0.875 178.460 177.584 0.001 0.000 1.154 294 A CA -0.208 51.843 52.037 0.023 0.000 0.753 294 A CB -0.021 18.991 19.000 0.020 0.000 0.826 294 A HN 0.192 nan 8.150 nan 0.000 0.469 295 I N 2.138 122.703 120.570 -0.007 0.000 2.906 295 I HA -0.065 4.105 4.170 -0.000 0.000 0.302 295 I C 0.417 176.511 176.117 -0.039 0.000 1.220 295 I CA 0.730 62.013 61.300 -0.028 0.000 1.441 295 I CB -0.645 37.329 38.000 -0.044 0.000 1.336 295 I HN 0.054 nan 8.210 nan 0.000 0.565 296 T N 8.863 123.396 114.554 -0.036 0.000 2.871 296 T HA 0.115 4.465 4.350 -0.000 0.000 0.296 296 T C -1.683 172.984 174.700 -0.055 0.000 0.998 296 T CA -0.535 61.544 62.100 -0.034 0.000 1.162 296 T CB 0.066 68.919 68.868 -0.024 0.000 0.947 296 T HN 0.489 nan 8.240 nan 0.000 0.536 297 P HA 0.419 nan 4.420 nan 0.000 0.274 297 P C -0.803 176.478 177.300 -0.033 0.000 1.246 297 P CA -0.655 62.402 63.100 -0.072 0.000 0.795 297 P CB 0.669 32.353 31.700 -0.027 0.000 1.006 298 A N 2.273 125.063 122.820 -0.051 0.000 2.286 298 A HA 0.569 4.889 4.320 -0.000 0.000 0.286 298 A C -2.261 175.462 177.584 0.232 0.000 1.097 298 A CA -1.790 50.281 52.037 0.057 0.000 0.821 298 A CB -1.072 17.935 19.000 0.011 0.000 1.076 298 A HN 0.390 nan 8.150 nan 0.000 0.490 299 P HA 0.285 nan 4.420 nan 0.000 0.263 299 P C 0.909 178.295 177.300 0.144 0.000 1.195 299 P CA 1.929 65.106 63.100 0.128 0.000 0.762 299 P CB 0.631 32.374 31.700 0.073 0.000 0.799 300 G N 1.867 110.691 108.800 0.039 0.000 2.278 300 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 300 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 300 G C -0.244 174.477 174.900 -0.298 0.000 1.000 300 G CA -0.611 44.383 45.100 -0.176 0.000 0.635 300 G HN 0.392 nan 8.290 nan 0.000 0.495 301 F N 1.269 121.189 119.950 -0.049 0.000 2.458 301 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 301 F C 0.984 176.729 175.800 -0.092 0.000 1.114 301 F CA -0.907 57.044 58.000 -0.082 0.000 0.987 301 F CB 1.661 40.600 39.000 -0.101 0.000 1.130 301 F HN -0.083 nan 8.300 nan 0.000 0.458 302 N N 0.934 119.668 118.700 0.056 0.000 2.409 302 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 302 N C -0.396 175.096 175.510 -0.030 0.000 1.032 302 N CA 0.458 53.510 53.050 0.003 0.000 0.898 302 N CB 0.105 38.582 38.487 -0.017 0.000 0.971 302 N HN 0.748 nan 8.380 nan 0.000 0.441 303 Q N -2.272 117.476 119.800 -0.086 0.000 2.756 303 Q HA 0.434 4.774 4.340 -0.000 0.000 0.295 303 Q C -1.842 173.999 176.000 -0.266 0.000 0.903 303 Q CA -0.971 54.741 55.803 -0.152 0.000 0.768 303 Q CB 1.213 29.860 28.738 -0.152 0.000 1.472 303 Q HN -0.217 nan 8.270 nan 0.000 0.416 304 V N 1.326 121.113 119.914 -0.212 0.000 2.539 304 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 304 V C -0.996 175.020 176.094 -0.130 0.000 1.045 304 V CA -0.395 61.780 62.300 -0.208 0.000 0.945 304 V CB 0.964 32.714 31.823 -0.122 0.000 0.993 304 V HN 0.655 nan 8.190 nan 0.000 0.464 305 Y N 3.053 123.303 120.300 -0.084 0.000 2.360 305 Y HA 0.498 5.047 4.550 -0.000 0.000 0.337 305 Y C 0.116 175.935 175.900 -0.136 0.000 1.039 305 Y CA -1.235 56.774 58.100 -0.151 0.000 1.109 305 Y CB 1.670 40.037 38.460 -0.155 0.000 1.201 305 Y HN 0.744 nan 8.280 nan 0.000 0.458 306 Y N 1.619 122.011 120.300 0.153 0.000 2.314 306 Y HA 0.447 4.996 4.550 -0.000 0.000 0.334 306 Y C -2.743 173.192 175.900 0.057 0.000 1.266 306 Y CA -4.141 53.995 58.100 0.059 0.000 1.391 306 Y CB -0.695 37.785 38.460 0.033 0.000 1.306 306 Y HN 0.370 nan 8.280 nan 0.000 0.558 307 P HA 0.073 nan 4.420 nan 0.000 0.258 307 P C 0.800 178.232 177.300 0.220 0.000 1.172 307 P CA 2.303 65.489 63.100 0.144 0.000 0.762 307 P CB 0.332 32.044 31.700 0.019 0.000 0.764 308 G N 2.700 111.570 108.800 0.116 0.000 2.205 308 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 308 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 308 G C 1.173 175.973 174.900 -0.167 0.000 0.980 308 G CA 0.496 45.626 45.100 0.050 0.000 0.632 308 G HN 0.559 nan 8.290 nan 0.000 0.533 309 Q N 0.748 120.242 119.800 -0.510 0.000 2.096 309 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 309 Q C 2.474 178.053 176.000 -0.700 0.000 0.982 309 Q CA 2.267 57.562 55.803 -0.846 0.000 0.850 309 Q CB -0.307 27.531 28.738 -1.500 0.000 0.901 309 Q HN 0.781 nan 8.270 nan 0.000 0.422 310 D N -0.192 119.708 120.400 -0.833 0.000 2.106 310 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 310 D C 1.622 177.713 176.300 -0.348 0.000 0.997 310 D CA 1.734 55.305 54.000 -0.716 0.000 0.834 310 D CB -0.534 40.010 40.800 -0.425 0.000 0.956 310 D HN 0.491 nan 8.370 nan 0.000 0.448 311 Q N 0.404 120.054 119.800 -0.250 0.000 2.124 311 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 311 Q C 1.860 177.756 176.000 -0.174 0.000 0.977 311 Q CA 1.300 56.991 55.803 -0.187 0.000 0.850 311 Q CB -0.101 28.542 28.738 -0.158 0.000 0.901 311 Q HN 0.393 nan 8.270 nan 0.000 0.429 312 D N 1.072 121.375 120.400 -0.161 0.000 2.117 312 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 312 D C 1.903 178.140 176.300 -0.105 0.000 0.987 312 D CA 0.911 54.853 54.000 -0.097 0.000 0.829 312 D CB -0.200 40.587 40.800 -0.021 0.000 0.961 312 D HN 0.227 nan 8.370 nan 0.000 0.460 313 I N 0.794 121.267 120.570 -0.161 0.000 2.208 313 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 313 I C 2.223 178.289 176.117 -0.085 0.000 1.097 313 I CA 1.280 62.509 61.300 -0.118 0.000 1.363 313 I CB -0.040 37.866 38.000 -0.157 0.000 1.051 313 I HN -0.075 nan 8.210 nan 0.000 0.413 314 K N 0.042 120.379 120.400 -0.105 0.000 2.097 314 K HA -0.244 4.075 4.320 -0.000 0.000 0.206 314 K C 2.136 178.694 176.600 -0.071 0.000 1.049 314 K CA 1.259 57.500 56.287 -0.077 0.000 0.933 314 K CB -0.173 32.272 32.500 -0.092 0.000 0.717 314 K HN 0.309 nan 8.250 nan 0.000 0.442 315 Q N 0.910 120.654 119.800 -0.093 0.000 2.119 315 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 315 Q C 1.808 177.782 176.000 -0.043 0.000 0.972 315 Q CA 1.335 57.089 55.803 -0.082 0.000 0.847 315 Q CB 0.195 28.870 28.738 -0.106 0.000 0.903 315 Q HN 0.206 nan 8.270 nan 0.000 0.433 316 R N -0.225 120.254 120.500 -0.036 0.000 2.090 316 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 316 R C 2.306 178.600 176.300 -0.011 0.000 1.110 316 R CA 0.815 56.906 56.100 -0.016 0.000 0.973 316 R CB -0.054 30.241 30.300 -0.009 0.000 0.869 316 R HN -0.002 nan 8.270 nan 0.000 0.440 317 K N 1.162 121.553 120.400 -0.014 0.000 2.002 317 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 317 K C 2.033 178.632 176.600 -0.002 0.000 1.048 317 K CA 1.738 58.022 56.287 -0.005 0.000 0.930 317 K CB -0.441 32.056 32.500 -0.005 0.000 0.714 317 K HN 0.154 nan 8.250 nan 0.000 0.438 318 A N 1.059 123.876 122.820 -0.005 0.000 1.892 318 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 318 A C 2.346 179.933 177.584 0.006 0.000 1.188 318 A CA 2.543 54.582 52.037 0.003 0.000 0.631 318 A CB -0.809 18.190 19.000 -0.002 0.000 0.822 318 A HN 0.379 nan 8.150 nan 0.000 0.447 319 A N -1.114 121.707 122.820 0.002 0.000 2.076 319 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 319 A C 2.056 179.644 177.584 0.006 0.000 1.160 319 A CA 1.980 54.021 52.037 0.006 0.000 0.653 319 A CB -0.477 18.526 19.000 0.004 0.000 0.801 319 A HN 0.463 nan 8.150 nan 0.000 0.455 320 V N -1.204 118.713 119.914 0.005 0.000 2.922 320 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 320 V C 1.878 177.974 176.094 0.004 0.000 1.094 320 V CA 1.152 63.455 62.300 0.005 0.000 1.106 320 V CB -0.165 31.660 31.823 0.004 0.000 0.799 320 V HN 0.409 nan 8.190 nan 0.000 0.474 321 E N 0.370 120.572 120.200 0.004 0.000 2.460 321 E HA 0.372 4.721 4.350 -0.000 0.000 0.200 321 E C 1.026 177.627 176.600 0.002 0.000 1.011 321 E CA 0.852 57.254 56.400 0.002 0.000 0.912 321 E CB 0.853 30.554 29.700 0.002 0.000 0.953 321 E HN 0.548 nan 8.360 nan 0.000 0.494 322 G N 1.186 109.990 108.800 0.007 0.000 2.612 322 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 322 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 322 G C -0.699 174.212 174.900 0.018 0.000 1.274 322 G CA -0.751 44.356 45.100 0.011 0.000 0.849 322 G HN 0.056 nan 8.290 nan 0.000 0.595 323 I N 0.674 121.262 120.570 0.030 0.000 2.365 323 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 323 I C 0.746 176.890 176.117 0.044 0.000 1.004 323 I CA -0.396 60.935 61.300 0.052 0.000 1.311 323 I CB 1.569 39.614 38.000 0.076 0.000 1.401 323 I HN 0.671 nan 8.210 nan 0.000 0.491 324 E N 6.747 126.985 120.200 0.063 0.000 2.384 324 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 324 E C -0.936 175.641 176.600 -0.039 0.000 1.012 324 E CA 0.211 56.616 56.400 0.007 0.000 0.901 324 E CB 0.732 30.439 29.700 0.012 0.000 0.967 324 E HN 0.502 nan 8.360 nan 0.000 0.435 325 I N 3.495 124.020 120.570 -0.074 0.000 2.827 325 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 325 I C -1.256 174.824 176.117 -0.063 0.000 1.235 325 I CA -1.185 60.078 61.300 -0.062 0.000 1.021 325 I CB 1.747 39.761 38.000 0.023 0.000 1.259 325 I HN 0.303 nan 8.210 nan 0.000 0.427 326 V N 6.138 126.021 119.914 -0.052 0.000 2.614 326 V HA 0.033 4.153 4.120 -0.000 0.000 0.291 326 V C 0.607 176.730 176.094 0.048 0.000 1.049 326 V CA 0.281 62.566 62.300 -0.024 0.000 1.038 326 V CB 1.160 32.962 31.823 -0.035 0.000 0.980 326 V HN 0.962 nan 8.190 nan 0.000 0.481 327 D N 1.985 122.414 120.400 0.048 0.000 2.149 327 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 327 D C 1.275 177.666 176.300 0.151 0.000 0.990 327 D CA 1.539 55.605 54.000 0.109 0.000 0.839 327 D CB -0.124 40.720 40.800 0.074 0.000 0.948 327 D HN 0.636 nan 8.370 nan 0.000 0.460 328 D N 0.296 120.755 120.400 0.098 0.000 2.144 328 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 328 D C 2.280 178.660 176.300 0.132 0.000 0.984 328 D CA 0.752 54.810 54.000 0.096 0.000 0.834 328 D CB -0.037 40.797 40.800 0.058 0.000 0.955 328 D HN 0.383 nan 8.370 nan 0.000 0.465 329 I N 0.172 120.822 120.570 0.134 0.000 2.202 329 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 329 I C 2.483 178.736 176.117 0.227 0.000 1.091 329 I CA 0.740 62.145 61.300 0.176 0.000 1.368 329 I CB -0.373 37.706 38.000 0.131 0.000 1.058 329 I HN -0.054 nan 8.210 nan 0.000 0.410 330 Y N 2.127 122.476 120.300 0.082 0.000 2.128 330 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 330 Y C 2.641 178.572 175.900 0.052 0.000 1.154 330 Y CA 1.771 59.907 58.100 0.059 0.000 1.149 330 Y CB -0.535 37.945 38.460 0.033 0.000 0.976 330 Y HN 0.187 nan 8.280 nan 0.000 0.505 331 Q N -1.510 118.286 119.800 -0.007 0.000 2.096 331 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 331 Q C 2.108 178.051 176.000 -0.094 0.000 0.982 331 Q CA 2.067 57.817 55.803 -0.088 0.000 0.850 331 Q CB -0.654 28.112 28.738 0.047 0.000 0.901 331 Q HN 0.738 nan 8.270 nan 0.000 0.422 332 Y N 1.056 121.309 120.300 -0.078 0.000 2.224 332 Y HA -0.179 4.370 4.550 -0.000 0.000 0.289 332 Y C 1.658 177.507 175.900 -0.084 0.000 1.146 332 Y CA 1.281 59.348 58.100 -0.055 0.000 1.182 332 Y CB -0.159 38.295 38.460 -0.009 0.000 0.983 332 Y HN -0.004 nan 8.280 nan 0.000 0.524 333 L N 0.422 121.421 121.223 -0.373 0.000 2.109 333 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 333 L C 2.372 178.999 176.870 -0.405 0.000 1.086 333 L CA 1.480 56.052 54.840 -0.446 0.000 0.760 333 L CB -0.598 41.361 42.059 -0.165 0.000 0.910 333 L HN 0.411 nan 8.230 nan 0.000 0.437 334 I N -2.797 117.507 120.570 -0.445 0.000 3.428 334 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 334 I C 1.500 177.461 176.117 -0.259 0.000 1.287 334 I CA -0.126 60.957 61.300 -0.362 0.000 1.396 334 I CB -0.326 37.391 38.000 -0.473 0.000 1.062 334 I HN 0.164 nan 8.210 nan 0.000 0.471 335 S N 1.804 117.340 115.700 -0.273 0.000 2.671 335 S HA 0.178 4.648 4.470 -0.000 0.000 0.272 335 S C 0.637 175.117 174.600 -0.200 0.000 1.174 335 S CA -0.086 57.999 58.200 -0.192 0.000 1.004 335 S CB 0.943 64.052 63.200 -0.152 0.000 1.077 335 S HN 0.482 nan 8.310 nan 0.000 0.553 336 D N -0.596 119.720 120.400 -0.139 0.000 2.462 336 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 336 D C 0.552 176.789 176.300 -0.104 0.000 1.173 336 D CA -0.284 53.644 54.000 -0.120 0.000 0.831 336 D CB -0.221 40.531 40.800 -0.081 0.000 1.001 336 D HN 0.594 nan 8.370 nan 0.000 0.499 337 A N 0.326 123.082 122.820 -0.106 0.000 2.257 337 A HA 0.556 4.876 4.320 -0.000 0.000 0.289 337 A C 0.979 178.558 177.584 -0.009 0.000 1.095 337 A CA -0.569 51.434 52.037 -0.057 0.000 0.836 337 A CB 0.793 19.789 19.000 -0.006 0.000 1.111 337 A HN 0.174 nan 8.150 nan 0.000 0.497 338 L N -1.326 119.905 121.223 0.014 0.000 2.388 338 L HA 0.240 4.579 4.340 -0.000 0.000 0.209 338 L C -0.393 176.718 176.870 0.402 0.000 1.061 338 L CA 0.585 55.525 54.840 0.166 0.000 0.834 338 L CB 0.035 42.149 42.059 0.092 0.000 1.029 338 L HN 0.854 nan 8.230 nan 0.000 0.473 339 Y N -2.846 117.572 120.300 0.197 0.000 2.521 339 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 339 Y C -0.942 175.008 175.900 0.083 0.000 1.176 339 Y CA -1.718 56.452 58.100 0.117 0.000 1.079 339 Y CB -0.017 38.473 38.460 0.050 0.000 1.341 339 Y HN -0.166 nan 8.280 nan 0.000 0.456 340 N N 0.000 118.809 118.700 0.182 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.114 53.050 0.106 0.000 0.885 340 N CB 0.000 38.534 38.487 0.078 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667