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 1vqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.136 120.630 120.500 -0.010 0.000 2.832 2 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 2 R C -0.045 176.246 176.300 -0.015 0.000 0.996 2 R CA -0.952 55.144 56.100 -0.007 0.000 0.977 2 R CB 1.565 31.867 30.300 0.003 0.000 1.168 2 R HN 0.385 nan 8.270 nan 0.000 0.482 3 R N 2.328 122.817 120.500 -0.017 0.000 2.623 3 R HA 0.103 4.443 4.340 -0.000 0.000 0.271 3 R C 0.712 176.999 176.300 -0.022 0.000 1.043 3 R CA 0.002 56.084 56.100 -0.030 0.000 1.083 3 R CB -0.069 30.211 30.300 -0.034 0.000 0.974 3 R HN 0.600 nan 8.270 nan 0.000 0.436 4 I N -1.047 119.501 120.570 -0.036 0.000 3.079 4 I HA -0.006 4.164 4.170 -0.000 0.000 0.295 4 I C 1.575 177.686 176.117 -0.010 0.000 1.094 4 I CA -0.556 60.740 61.300 -0.006 0.000 1.295 4 I CB 0.571 38.556 38.000 -0.025 0.000 1.443 4 I HN 0.604 nan 8.210 nan 0.000 0.607 5 Q N 2.161 121.976 119.800 0.026 0.000 2.135 5 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 5 Q C 1.940 177.889 176.000 -0.084 0.000 0.981 5 Q CA 2.296 58.110 55.803 0.019 0.000 0.856 5 Q CB -0.460 28.330 28.738 0.086 0.000 0.902 5 Q HN 1.051 nan 8.270 nan 0.000 0.425 6 G N 0.093 108.856 108.800 -0.062 0.000 2.462 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 6 G C 1.138 175.944 174.900 -0.157 0.000 1.121 6 G CA 0.844 45.884 45.100 -0.100 0.000 0.758 6 G HN 0.442 nan 8.290 nan 0.000 0.559 7 Q N -0.772 118.944 119.800 -0.140 0.000 2.250 7 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 7 Q C 2.788 178.670 176.000 -0.197 0.000 0.941 7 Q CA 0.272 55.991 55.803 -0.140 0.000 0.872 7 Q CB 0.061 28.743 28.738 -0.093 0.000 0.965 7 Q HN 0.193 nan 8.270 nan 0.000 0.480 8 R N 0.824 121.178 120.500 -0.244 0.000 2.096 8 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 8 R C 2.039 177.920 176.300 -0.697 0.000 1.127 8 R CA 1.209 57.126 56.100 -0.305 0.000 0.968 8 R CB -0.171 30.048 30.300 -0.135 0.000 0.861 8 R HN 0.154 nan 8.270 nan 0.000 0.440 9 R N -0.942 118.931 120.500 -1.044 0.000 2.094 9 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 9 R C 2.281 178.310 176.300 -0.452 0.000 1.137 9 R CA 1.649 57.081 56.100 -1.112 0.000 0.943 9 R CB -0.904 29.038 30.300 -0.597 0.000 0.850 9 R HN 0.410 nan 8.270 nan 0.000 0.433 10 G N 1.001 109.633 108.800 -0.280 0.000 2.475 10 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 10 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 10 G C 1.292 176.133 174.900 -0.098 0.000 1.125 10 G CA 0.656 45.670 45.100 -0.144 0.000 0.755 10 G HN 0.323 nan 8.290 nan 0.000 0.565 11 R N 0.082 120.517 120.500 -0.108 0.000 2.285 11 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 11 R C 1.806 178.107 176.300 0.002 0.000 1.068 11 R CA 0.410 56.486 56.100 -0.040 0.000 1.004 11 R CB -0.265 30.021 30.300 -0.023 0.000 0.873 11 R HN 0.376 nan 8.270 nan 0.000 0.467 12 G N 2.203 111.008 108.800 0.008 0.000 2.323 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.292 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.292 12 G C 0.241 175.211 174.900 0.118 0.000 1.040 12 G CA 0.576 45.719 45.100 0.073 0.000 0.942 12 G HN 0.456 nan 8.290 nan 0.000 0.506 13 T N -2.660 112.012 114.554 0.196 0.000 2.788 13 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 13 T C 1.624 176.410 174.700 0.143 0.000 1.007 13 T CA 0.602 62.801 62.100 0.165 0.000 1.005 13 T CB 1.680 70.666 68.868 0.196 0.000 1.012 13 T HN 0.704 nan 8.240 nan 0.000 0.530 14 S N 0.627 116.361 115.700 0.057 0.000 2.381 14 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 14 S C 2.089 176.664 174.600 -0.043 0.000 1.052 14 S CA 2.300 60.505 58.200 0.008 0.000 1.068 14 S CB -1.413 61.777 63.200 -0.017 0.000 0.918 14 S HN 0.853 nan 8.310 nan 0.000 0.448 15 T N 0.543 115.020 114.554 -0.129 0.000 2.778 15 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 15 T C 0.969 175.370 174.700 -0.498 0.000 1.050 15 T CA 1.602 63.477 62.100 -0.374 0.000 1.137 15 T CB -0.396 68.098 68.868 -0.624 0.000 0.860 15 T HN 0.555 nan 8.240 nan 0.000 0.468 16 F N 0.050 120.008 119.950 0.013 0.000 2.678 16 F HA 0.364 4.891 4.527 -0.000 0.000 0.305 16 F C 1.287 177.096 175.800 0.015 0.000 1.090 16 F CA -0.577 57.433 58.000 0.017 0.000 1.272 16 F CB 0.200 39.209 39.000 0.015 0.000 1.060 16 F HN -0.225 nan 8.300 nan 0.000 0.576 17 R N 0.890 121.465 120.500 0.124 0.000 2.528 17 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 17 R C 0.018 176.337 176.300 0.031 0.000 1.056 17 R CA -0.431 55.716 56.100 0.078 0.000 1.117 17 R CB 0.878 31.209 30.300 0.052 0.000 1.085 17 R HN 0.103 nan 8.270 nan 0.000 0.530 18 A N 3.072 125.898 122.820 0.011 0.000 2.316 18 A HA 0.312 4.632 4.320 -0.000 0.000 0.284 18 A C -1.961 175.499 177.584 -0.206 0.000 1.115 18 A CA -1.468 50.533 52.037 -0.059 0.000 0.812 18 A CB 0.271 19.281 19.000 0.017 0.000 1.064 18 A HN 0.553 nan 8.150 nan 0.000 0.489 19 P HA 0.058 nan 4.420 nan 0.000 0.232 19 P C 0.550 177.362 177.300 -0.814 0.000 1.738 19 P CA 0.187 63.034 63.100 -0.423 0.000 0.948 19 P CB -0.051 31.430 31.700 -0.366 0.000 1.943 20 S N 1.323 116.702 115.700 -0.533 0.000 2.374 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 20 S C 1.783 176.247 174.600 -0.226 0.000 1.037 20 S CA 1.495 59.453 58.200 -0.402 0.000 1.024 20 S CB -0.987 62.162 63.200 -0.085 0.000 0.861 20 S HN 0.637 nan 8.310 nan 0.000 0.456 21 H N 0.430 119.411 119.070 -0.148 0.000 2.543 21 H HA 0.142 4.698 4.556 -0.000 0.000 0.286 21 H C 1.763 177.063 175.328 -0.047 0.000 1.037 21 H CA 0.923 56.931 56.048 -0.066 0.000 1.250 21 H CB -0.254 29.476 29.762 -0.054 0.000 1.373 21 H HN 0.307 nan 8.280 nan 0.000 0.580 22 R N -0.410 119.690 120.500 -0.667 0.000 2.334 22 R HA 0.149 4.489 4.340 -0.000 0.000 0.212 22 R C -0.239 176.032 176.300 -0.049 0.000 0.897 22 R CA -0.229 55.628 56.100 -0.404 0.000 1.056 22 R CB 0.438 30.416 30.300 -0.536 0.000 1.046 22 R HN 0.252 nan 8.270 nan 0.000 0.513 23 Y N 0.912 121.132 120.300 -0.133 0.000 2.346 23 Y HA 0.000 4.550 4.550 -0.000 0.000 0.330 23 Y C 1.403 177.271 175.900 -0.053 0.000 1.178 23 Y CA -0.537 57.515 58.100 -0.080 0.000 1.331 23 Y CB 1.223 39.645 38.460 -0.063 0.000 1.253 23 Y HN -0.097 nan 8.280 nan 0.000 0.529 24 K N 2.369 122.826 120.400 0.096 0.000 1.974 24 K HA 0.134 4.454 4.320 -0.000 0.000 0.211 24 K C 0.031 176.645 176.600 0.023 0.000 1.039 24 K CA 1.107 57.415 56.287 0.034 0.000 0.947 24 K CB 0.005 32.502 32.500 -0.006 0.000 0.735 24 K HN 0.679 nan 8.250 nan 0.000 0.441 25 A N 0.738 123.551 122.820 -0.011 0.000 2.601 25 A HA 0.167 4.487 4.320 -0.000 0.000 0.291 25 A C -1.894 175.666 177.584 -0.040 0.000 1.075 25 A CA -0.828 51.203 52.037 -0.011 0.000 0.671 25 A CB 1.162 20.159 19.000 -0.005 0.000 1.277 25 A HN 0.277 nan 8.150 nan 0.000 0.417 26 D N 1.209 121.591 120.400 -0.030 0.000 2.317 26 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 26 D C -0.424 175.841 176.300 -0.058 0.000 1.174 26 D CA -0.033 53.938 54.000 -0.048 0.000 0.866 26 D CB 0.657 41.437 40.800 -0.034 0.000 1.127 26 D HN 0.424 nan 8.370 nan 0.000 0.467 27 L N 3.921 125.095 121.223 -0.083 0.000 2.865 27 L HA 0.258 4.598 4.340 -0.000 0.000 0.233 27 L C 0.652 177.438 176.870 -0.139 0.000 1.320 27 L CA -0.318 54.469 54.840 -0.087 0.000 1.225 27 L CB -0.253 41.752 42.059 -0.090 0.000 1.542 27 L HN 0.224 nan 8.230 nan 0.000 0.432 28 E N -0.153 119.972 120.200 -0.124 0.000 2.301 28 E HA 0.229 4.579 4.350 -0.000 0.000 0.275 28 E C -0.208 176.322 176.600 -0.118 0.000 1.030 28 E CA -0.836 55.459 56.400 -0.175 0.000 0.852 28 E CB 1.036 30.671 29.700 -0.108 0.000 1.060 28 E HN 0.248 nan 8.360 nan 0.000 0.401 29 H N 1.924 120.980 119.070 -0.023 0.000 2.998 29 H HA 0.010 4.566 4.556 -0.000 0.000 0.353 29 H C 0.542 175.837 175.328 -0.055 0.000 1.099 29 H CA 0.631 56.666 56.048 -0.021 0.000 1.393 29 H CB 0.339 30.092 29.762 -0.016 0.000 1.343 29 H HN 0.272 nan 8.280 nan 0.000 0.609 30 R N 1.414 121.943 120.500 0.049 0.000 2.679 30 R HA 0.123 4.463 4.340 -0.000 0.000 0.269 30 R C 0.134 176.397 176.300 -0.063 0.000 1.076 30 R CA -0.189 55.850 56.100 -0.102 0.000 1.160 30 R CB 0.602 30.712 30.300 -0.318 0.000 1.054 30 R HN 0.498 nan 8.270 nan 0.000 0.507 31 K N 1.296 121.644 120.400 -0.087 0.000 2.240 31 K HA 0.316 4.636 4.320 -0.000 0.000 0.271 31 K C -1.007 175.550 176.600 -0.073 0.000 1.018 31 K CA -0.469 55.783 56.287 -0.058 0.000 0.874 31 K CB 1.841 34.313 32.500 -0.045 0.000 1.098 31 K HN 0.177 nan 8.250 nan 0.000 0.458 32 V N 3.348 123.229 119.914 -0.055 0.000 2.555 32 V HA 0.080 4.200 4.120 -0.000 0.000 0.302 32 V C 0.551 176.626 176.094 -0.031 0.000 1.038 32 V CA -0.699 61.572 62.300 -0.049 0.000 0.887 32 V CB 1.635 33.432 31.823 -0.043 0.000 0.991 32 V HN 0.736 nan 8.190 nan 0.000 0.434 33 E N 1.743 121.927 120.200 -0.027 0.000 2.031 33 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 33 E C 0.528 177.120 176.600 -0.014 0.000 0.994 33 E CA 1.323 57.712 56.400 -0.018 0.000 0.800 33 E CB 0.133 29.824 29.700 -0.015 0.000 0.752 33 E HN 0.764 nan 8.360 nan 0.000 0.447 34 D N -4.542 115.851 120.400 -0.012 0.000 3.064 34 D HA 0.240 4.880 4.640 -0.000 0.000 0.288 34 D C 0.308 176.606 176.300 -0.004 0.000 1.140 34 D CA 0.564 54.560 54.000 -0.008 0.000 0.725 34 D CB 0.506 41.303 40.800 -0.006 0.000 1.295 34 D HN 0.245 nan 8.370 nan 0.000 0.448 35 G N 1.571 110.371 108.800 -0.001 0.000 2.397 35 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.211 35 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.211 35 G C 0.581 175.485 174.900 0.006 0.000 1.077 35 G CA 0.999 46.100 45.100 0.003 0.000 0.649 35 G HN 1.379 nan 8.290 nan 0.000 0.511 36 D N -1.638 118.766 120.400 0.006 0.000 2.876 36 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 36 D C 1.561 177.877 176.300 0.025 0.000 1.014 36 D CA 2.428 56.436 54.000 0.013 0.000 1.012 36 D CB -1.732 39.075 40.800 0.012 0.000 1.080 36 D HN 1.829 nan 8.370 nan 0.000 0.438 37 V N -1.109 118.818 119.914 0.023 0.000 3.494 37 V HA 0.163 4.283 4.120 -0.000 0.000 0.272 37 V C 0.893 177.018 176.094 0.051 0.000 1.233 37 V CA 0.138 62.456 62.300 0.031 0.000 1.205 37 V CB -0.795 31.041 31.823 0.023 0.000 0.958 37 V HN 0.300 nan 8.190 nan 0.000 0.495 38 I N 2.273 122.882 120.570 0.065 0.000 2.312 38 I HA 0.776 4.946 4.170 -0.000 0.000 0.290 38 I C 0.368 176.600 176.117 0.190 0.000 1.008 38 I CA -0.246 61.128 61.300 0.123 0.000 1.226 38 I CB 0.640 38.688 38.000 0.079 0.000 1.371 38 I HN 0.441 nan 8.210 nan 0.000 0.468 39 A N 4.765 127.711 122.820 0.209 0.000 2.475 39 A HA 0.956 5.276 4.320 -0.000 0.000 0.301 39 A C -0.266 177.337 177.584 0.031 0.000 1.059 39 A CA -0.420 51.690 52.037 0.121 0.000 0.710 39 A CB 2.018 21.045 19.000 0.044 0.000 1.288 39 A HN 0.752 nan 8.150 nan 0.000 0.408 40 G N -0.586 108.059 108.800 -0.258 0.000 2.725 40 G HA2 0.658 4.618 3.960 -0.000 0.000 0.288 40 G HA3 0.658 4.618 3.960 -0.000 0.000 0.288 40 G C -1.116 173.572 174.900 -0.353 0.000 1.399 40 G CA -0.452 44.324 45.100 -0.539 0.000 0.859 40 G HN 0.791 nan 8.290 nan 0.000 0.479 41 T N 0.414 114.790 114.554 -0.297 0.000 2.824 41 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 41 T C 0.009 174.607 174.700 -0.170 0.000 0.993 41 T CA -0.328 61.663 62.100 -0.180 0.000 0.967 41 T CB 1.768 70.570 68.868 -0.109 0.000 0.960 41 T HN 0.413 nan 8.240 nan 0.000 0.441 42 V N 4.420 124.256 119.914 -0.129 0.000 2.434 42 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 42 V C 1.290 177.344 176.094 -0.067 0.000 1.005 42 V CA 0.366 62.610 62.300 -0.094 0.000 1.089 42 V CB 0.309 32.094 31.823 -0.064 0.000 0.978 42 V HN 0.856 nan 8.190 nan 0.000 0.474 43 V N 3.407 123.286 119.914 -0.060 0.000 3.354 43 V HA 0.177 4.297 4.120 -0.000 0.000 0.258 43 V C 0.402 176.482 176.094 -0.024 0.000 1.159 43 V CA 1.034 63.311 62.300 -0.039 0.000 1.125 43 V CB -0.060 31.743 31.823 -0.034 0.000 0.774 43 V HN 1.053 nan 8.190 nan 0.000 0.464 44 D N -1.699 118.688 120.400 -0.021 0.000 2.783 44 D HA 0.270 4.910 4.640 -0.000 0.000 0.253 44 D C -1.780 174.515 176.300 -0.008 0.000 1.206 44 D CA -0.474 53.519 54.000 -0.011 0.000 0.740 44 D CB 1.246 42.043 40.800 -0.004 0.000 1.313 44 D HN -0.180 nan 8.370 nan 0.000 0.427 45 I N 2.271 122.840 120.570 -0.002 0.000 2.378 45 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 45 I C 0.193 176.318 176.117 0.014 0.000 0.992 45 I CA -0.392 60.910 61.300 0.003 0.000 1.154 45 I CB 1.143 39.145 38.000 0.003 0.000 1.315 45 I HN 0.403 nan 8.210 nan 0.000 0.448 46 E N 3.297 123.508 120.200 0.018 0.000 2.359 46 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 46 E C -1.231 175.404 176.600 0.058 0.000 0.920 46 E CA -0.933 55.490 56.400 0.038 0.000 0.788 46 E CB 2.407 32.122 29.700 0.026 0.000 1.279 46 E HN 0.496 nan 8.360 nan 0.000 0.438 47 H N 0.737 119.798 119.070 -0.016 0.000 2.527 47 H HA 0.153 4.709 4.556 -0.000 0.000 0.321 47 H C -1.177 174.136 175.328 -0.026 0.000 1.087 47 H CA -0.339 55.697 56.048 -0.020 0.000 1.337 47 H CB 0.880 30.632 29.762 -0.016 0.000 1.440 47 H HN 0.252 nan 8.280 nan 0.000 0.490 48 D N 5.789 125.849 120.400 -0.567 0.000 2.373 48 D HA 0.184 4.824 4.640 -0.000 0.000 0.227 48 D C -1.856 174.081 176.300 -0.606 0.000 1.091 48 D CA -2.622 51.112 54.000 -0.443 0.000 0.840 48 D CB 1.691 42.315 40.800 -0.294 0.000 1.060 48 D HN 0.398 nan 8.370 nan 0.000 0.502 49 P HA -0.124 nan 4.420 nan 0.000 0.216 49 P C 0.926 178.118 177.300 -0.180 0.000 1.153 49 P CA 1.376 64.406 63.100 -0.118 0.000 0.858 49 P CB 0.246 32.018 31.700 0.120 0.000 0.789 50 A N -0.618 121.897 122.820 -0.508 0.000 2.067 50 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 50 A C 1.909 179.289 177.584 -0.340 0.000 1.158 50 A CA 1.236 52.834 52.037 -0.731 0.000 0.661 50 A CB -0.614 17.601 19.000 -1.308 0.000 0.801 50 A HN 0.164 nan 8.150 nan 0.000 0.452 51 R N -1.780 118.554 120.500 -0.277 0.000 2.531 51 R HA 0.252 4.592 4.340 -0.000 0.000 0.316 51 R C 0.116 176.341 176.300 -0.126 0.000 0.955 51 R CA 0.498 56.494 56.100 -0.173 0.000 1.120 51 R CB 0.389 30.591 30.300 -0.164 0.000 1.361 51 R HN 0.233 nan 8.270 nan 0.000 0.534 52 S N 0.503 116.110 115.700 -0.156 0.000 3.614 52 S HA -0.200 4.270 4.470 -0.000 0.000 0.360 52 S C -0.279 174.296 174.600 -0.042 0.000 1.023 52 S CA 0.768 58.943 58.200 -0.042 0.000 1.114 52 S CB -1.031 62.192 63.200 0.038 0.000 0.907 52 S HN 0.648 nan 8.310 nan 0.000 0.470 53 A N 0.614 123.356 122.820 -0.131 0.000 2.594 53 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 53 A C -2.970 174.561 177.584 -0.088 0.000 1.105 53 A CA -1.573 50.424 52.037 -0.066 0.000 0.694 53 A CB 1.454 20.416 19.000 -0.063 0.000 1.291 53 A HN 0.145 nan 8.150 nan 0.000 0.410 54 P HA 0.544 nan 4.420 nan 0.000 0.279 54 P C -0.873 176.405 177.300 -0.038 0.000 1.252 54 P CA -0.205 62.885 63.100 -0.017 0.000 0.811 54 P CB 1.581 33.288 31.700 0.011 0.000 1.035 55 V N 0.823 120.718 119.914 -0.032 0.000 2.925 55 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 55 V C -0.424 175.663 176.094 -0.012 0.000 1.104 55 V CA -0.888 61.393 62.300 -0.031 0.000 0.954 55 V CB 2.198 33.990 31.823 -0.051 0.000 1.022 55 V HN 0.785 nan 8.190 nan 0.000 0.427 56 A N 2.960 125.777 122.820 -0.006 0.000 2.318 56 A HA 0.895 5.215 4.320 -0.000 0.000 0.324 56 A C -0.005 177.579 177.584 0.000 0.000 1.170 56 A CA -0.172 51.862 52.037 -0.005 0.000 0.810 56 A CB 1.239 20.234 19.000 -0.009 0.000 1.198 56 A HN 1.420 nan 8.150 nan 0.000 0.484 57 A N 2.454 125.272 122.820 -0.004 0.000 2.309 57 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 57 A C -0.235 177.334 177.584 -0.026 0.000 1.206 57 A CA -0.223 51.815 52.037 0.001 0.000 0.850 57 A CB 0.023 19.025 19.000 0.003 0.000 1.118 57 A HN 0.990 nan 8.150 nan 0.000 0.523 58 V N 2.866 122.762 119.914 -0.029 0.000 2.628 58 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 58 V C 0.014 176.026 176.094 -0.136 0.000 1.045 58 V CA -0.641 61.568 62.300 -0.153 0.000 0.905 58 V CB 1.870 33.505 31.823 -0.314 0.000 0.997 58 V HN 0.936 nan 8.190 nan 0.000 0.436 59 E N 2.981 123.058 120.200 -0.205 0.000 2.114 59 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 59 E C -1.372 175.122 176.600 -0.177 0.000 0.896 59 E CA -0.313 56.032 56.400 -0.091 0.000 0.750 59 E CB 1.373 31.044 29.700 -0.047 0.000 1.121 59 E HN 0.487 nan 8.360 nan 0.000 0.413 60 F N 1.288 121.241 119.950 0.005 0.000 2.382 60 F HA 0.104 4.631 4.527 -0.000 0.000 0.331 60 F C 1.895 177.698 175.800 0.004 0.000 1.121 60 F CA -0.163 57.840 58.000 0.005 0.000 1.183 60 F CB 0.718 39.722 39.000 0.007 0.000 1.207 60 F HN 0.516 nan 8.300 nan 0.000 0.555 61 E N 0.689 121.006 120.200 0.196 0.000 2.086 61 E HA -0.274 4.076 4.350 -0.000 0.000 0.205 61 E C 1.331 177.988 176.600 0.094 0.000 1.027 61 E CA 1.890 58.355 56.400 0.109 0.000 0.830 61 E CB -0.221 29.537 29.700 0.097 0.000 0.751 61 E HN 0.639 nan 8.360 nan 0.000 0.456 62 D N -0.923 119.541 120.400 0.107 0.000 2.371 62 D HA -0.030 4.610 4.640 -0.000 0.000 0.234 62 D C 1.088 177.427 176.300 0.065 0.000 1.049 62 D CA 0.884 54.923 54.000 0.066 0.000 0.907 62 D CB 0.281 41.105 40.800 0.041 0.000 0.891 62 D HN 0.357 nan 8.370 nan 0.000 0.531 63 G N 0.814 109.669 108.800 0.091 0.000 2.131 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 63 G C -0.553 174.402 174.900 0.091 0.000 0.990 63 G CA -0.264 44.882 45.100 0.077 0.000 0.671 63 G HN 0.345 nan 8.290 nan 0.000 0.521 64 D N 0.283 120.767 120.400 0.140 0.000 2.347 64 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 64 D C 0.556 176.997 176.300 0.235 0.000 1.149 64 D CA -0.256 53.826 54.000 0.137 0.000 0.850 64 D CB 1.278 42.110 40.800 0.053 0.000 1.061 64 D HN 0.250 nan 8.370 nan 0.000 0.487 65 R N 2.894 123.482 120.500 0.146 0.000 2.207 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.334 65 R C -0.772 175.606 176.300 0.130 0.000 1.013 65 R CA -0.240 55.940 56.100 0.133 0.000 0.858 65 R CB 0.391 30.734 30.300 0.071 0.000 1.094 65 R HN 0.354 nan 8.270 nan 0.000 0.457 66 R N 3.709 124.312 120.500 0.173 0.000 2.668 66 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 66 R C -0.867 175.505 176.300 0.121 0.000 1.019 66 R CA -0.900 55.282 56.100 0.137 0.000 0.894 66 R CB 1.687 32.076 30.300 0.148 0.000 1.228 66 R HN 0.384 nan 8.270 nan 0.000 0.460 67 L N 2.759 124.023 121.223 0.068 0.000 2.397 67 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 67 L C -0.021 176.881 176.870 0.052 0.000 1.148 67 L CA -0.213 54.653 54.840 0.044 0.000 0.825 67 L CB 0.730 42.796 42.059 0.012 0.000 1.117 67 L HN 0.489 nan 8.230 nan 0.000 0.456 68 I N 2.362 122.959 120.570 0.045 0.000 2.785 68 I HA 0.215 4.385 4.170 -0.000 0.000 0.302 68 I C -0.710 175.418 176.117 0.018 0.000 1.069 68 I CA -1.022 60.310 61.300 0.054 0.000 1.045 68 I CB 2.459 40.521 38.000 0.104 0.000 1.236 68 I HN 0.346 nan 8.210 nan 0.000 0.429 69 L N 6.932 128.159 121.223 0.007 0.000 2.536 69 L HA 0.371 4.711 4.340 -0.000 0.000 0.282 69 L C 0.131 177.010 176.870 0.015 0.000 1.147 69 L CA 0.149 54.982 54.840 -0.011 0.000 0.936 69 L CB -0.246 41.793 42.059 -0.034 0.000 1.279 69 L HN 0.552 nan 8.230 nan 0.000 0.461 70 A N 7.325 130.148 122.820 0.005 0.000 2.409 70 A HA 0.639 4.959 4.320 -0.000 0.000 0.262 70 A C -2.315 175.275 177.584 0.010 0.000 1.113 70 A CA -0.993 51.050 52.037 0.010 0.000 0.790 70 A CB -0.338 18.663 19.000 0.002 0.000 1.046 70 A HN 0.651 nan 8.150 nan 0.000 0.496 71 P HA 0.258 nan 4.420 nan 0.000 0.282 71 P C -0.317 176.988 177.300 0.008 0.000 1.287 71 P CA -0.698 62.411 63.100 0.015 0.000 0.792 71 P CB 0.514 32.227 31.700 0.023 0.000 1.163 72 E N 0.150 120.354 120.200 0.007 0.000 2.373 72 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 72 E C 0.347 176.948 176.600 0.002 0.000 1.032 72 E CA 0.150 56.552 56.400 0.003 0.000 0.889 72 E CB -0.516 29.185 29.700 0.002 0.000 0.984 72 E HN 0.708 nan 8.360 nan 0.000 0.425 73 G N 2.559 111.359 108.800 -0.000 0.000 2.140 73 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.211 73 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.211 73 G C -0.422 174.476 174.900 -0.003 0.000 1.013 73 G CA 0.004 45.103 45.100 -0.002 0.000 0.705 73 G HN 0.460 nan 8.290 nan 0.000 0.508 74 V N -0.049 119.862 119.914 -0.004 0.000 2.495 74 V HA 0.914 5.034 4.120 -0.000 0.000 0.298 74 V C 0.763 176.851 176.094 -0.010 0.000 1.031 74 V CA 0.127 62.423 62.300 -0.007 0.000 0.871 74 V CB 1.700 33.520 31.823 -0.006 0.000 0.988 74 V HN 0.966 nan 8.190 nan 0.000 0.432 75 G N 2.364 111.155 108.800 -0.014 0.000 2.680 75 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 75 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 75 G C -0.834 174.053 174.900 -0.021 0.000 1.355 75 G CA -0.789 44.302 45.100 -0.015 0.000 0.903 75 G HN 0.530 nan 8.290 nan 0.000 0.474 76 V N 0.667 120.569 119.914 -0.020 0.000 2.928 76 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 76 V C 1.851 177.929 176.094 -0.027 0.000 1.105 76 V CA 2.075 64.361 62.300 -0.024 0.000 1.223 76 V CB 0.537 32.348 31.823 -0.019 0.000 0.930 76 V HN 2.141 nan 8.190 nan 0.000 0.499 77 G N 3.393 112.173 108.800 -0.034 0.000 2.454 77 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 77 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 77 G C -0.036 174.841 174.900 -0.039 0.000 1.138 77 G CA 0.168 45.248 45.100 -0.034 0.000 0.667 77 G HN 0.767 nan 8.290 nan 0.000 0.512 78 D N 1.678 122.056 120.400 -0.037 0.000 2.515 78 D HA 0.417 5.057 4.640 -0.000 0.000 0.232 78 D C 0.509 176.776 176.300 -0.055 0.000 1.157 78 D CA 0.778 54.755 54.000 -0.038 0.000 0.871 78 D CB 0.592 41.373 40.800 -0.032 0.000 1.200 78 D HN 0.559 nan 8.370 nan 0.000 0.466 79 E N 1.478 121.648 120.200 -0.050 0.000 2.166 79 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 79 E C -1.011 175.556 176.600 -0.055 0.000 0.941 79 E CA -0.631 55.731 56.400 -0.064 0.000 0.784 79 E CB 0.709 30.381 29.700 -0.047 0.000 1.115 79 E HN 0.335 nan 8.360 nan 0.000 0.399 80 L N 2.995 124.170 121.223 -0.080 0.000 2.330 80 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 80 L C -0.090 176.779 176.870 -0.001 0.000 1.013 80 L CA -0.854 53.962 54.840 -0.040 0.000 0.816 80 L CB 1.898 43.929 42.059 -0.046 0.000 1.287 80 L HN 0.514 nan 8.230 nan 0.000 0.435 81 Q N 1.042 120.867 119.800 0.040 0.000 2.394 81 Q HA 0.672 5.012 4.340 -0.000 0.000 0.273 81 Q C -1.565 174.488 176.000 0.089 0.000 1.089 81 Q CA -0.792 55.054 55.803 0.072 0.000 0.812 81 Q CB 3.482 32.245 28.738 0.040 0.000 1.353 81 Q HN 0.328 nan 8.270 nan 0.000 0.438 82 V N 1.028 121.005 119.914 0.105 0.000 2.509 82 V HA 0.857 4.977 4.120 -0.000 0.000 0.289 82 V C -0.142 175.965 176.094 0.022 0.000 1.026 82 V CA -0.459 61.876 62.300 0.059 0.000 0.872 82 V CB 1.352 33.225 31.823 0.084 0.000 1.017 82 V HN 0.937 nan 8.190 nan 0.000 0.436 83 G N 2.297 111.096 108.800 -0.002 0.000 2.316 83 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 83 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 83 G C 0.013 174.909 174.900 -0.007 0.000 1.399 83 G CA 0.068 45.165 45.100 -0.006 0.000 0.833 83 G HN 0.329 nan 8.290 nan 0.000 0.565 84 V N 0.339 120.250 119.914 -0.005 0.000 2.490 84 V HA -0.097 4.023 4.120 -0.000 0.000 0.250 84 V C 2.640 178.738 176.094 0.005 0.000 1.061 84 V CA 2.671 64.971 62.300 -0.000 0.000 1.064 84 V CB -0.342 31.482 31.823 0.001 0.000 0.670 84 V HN 0.648 nan 8.190 nan 0.000 0.461 85 S N -0.515 115.189 115.700 0.006 0.000 2.503 85 S HA 0.363 4.833 4.470 -0.000 0.000 0.217 85 S C 1.218 175.823 174.600 0.009 0.000 0.999 85 S CA 0.302 58.507 58.200 0.008 0.000 0.914 85 S CB -0.148 63.057 63.200 0.008 0.000 0.782 85 S HN 0.614 nan 8.310 nan 0.000 0.520 86 A N 2.299 125.125 122.820 0.010 0.000 2.642 86 A HA -0.054 4.266 4.320 -0.000 0.000 0.228 86 A C 0.462 178.052 177.584 0.009 0.000 1.045 86 A CA 0.305 52.349 52.037 0.012 0.000 0.760 86 A CB -0.091 18.916 19.000 0.012 0.000 0.958 86 A HN 0.498 nan 8.150 nan 0.000 0.505 87 E N 0.396 120.601 120.200 0.009 0.000 2.408 87 E HA 0.245 4.595 4.350 -0.000 0.000 0.259 87 E C -0.390 176.213 176.600 0.004 0.000 1.110 87 E CA -0.244 56.159 56.400 0.005 0.000 0.929 87 E CB 0.277 29.979 29.700 0.004 0.000 0.971 87 E HN 0.517 nan 8.360 nan 0.000 0.438 88 I N 3.277 123.848 120.570 0.002 0.000 2.204 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 88 I C -0.163 175.954 176.117 0.001 0.000 1.112 88 I CA -0.118 61.182 61.300 0.001 0.000 1.502 88 I CB -0.191 37.807 38.000 -0.003 0.000 1.499 88 I HN 0.314 nan 8.210 nan 0.000 0.661 89 A N 4.892 127.714 122.820 0.003 0.000 2.469 89 A HA 0.807 5.127 4.320 -0.000 0.000 0.299 89 A C -2.735 174.852 177.584 0.006 0.000 1.098 89 A CA -1.801 50.238 52.037 0.003 0.000 0.737 89 A CB 1.117 20.117 19.000 0.001 0.000 1.312 89 A HN 0.125 nan 8.150 nan 0.000 0.414 90 P HA 0.275 nan 4.420 nan 0.000 0.261 90 P C 0.977 178.284 177.300 0.011 0.000 1.183 90 P CA 2.263 65.368 63.100 0.009 0.000 0.761 90 P CB 0.536 32.240 31.700 0.006 0.000 0.785 91 G N 1.815 110.626 108.800 0.019 0.000 2.195 91 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.224 91 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.224 91 G C 0.287 175.205 174.900 0.030 0.000 0.990 91 G CA -0.451 44.663 45.100 0.023 0.000 0.639 91 G HN 0.522 nan 8.290 nan 0.000 0.514 92 N N 0.555 119.270 118.700 0.024 0.000 2.492 92 N HA 0.690 5.430 4.740 -0.000 0.000 0.289 92 N C -0.403 175.114 175.510 0.011 0.000 1.133 92 N CA 0.166 53.231 53.050 0.024 0.000 0.961 92 N CB 1.422 39.919 38.487 0.016 0.000 1.186 92 N HN 0.102 nan 8.380 nan 0.000 0.493 93 T N 1.981 116.532 114.554 -0.005 0.000 2.807 93 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 93 T C -0.597 174.051 174.700 -0.086 0.000 0.993 93 T CA -0.601 61.447 62.100 -0.086 0.000 0.970 93 T CB 0.283 69.042 68.868 -0.181 0.000 0.950 93 T HN 0.414 nan 8.240 nan 0.000 0.441 94 L N 0.945 122.111 121.223 -0.095 0.000 2.710 94 L HA 0.729 5.069 4.340 -0.000 0.000 0.260 94 L C -3.041 173.797 176.870 -0.054 0.000 0.993 94 L CA -2.711 52.093 54.840 -0.061 0.000 0.877 94 L CB 1.740 43.787 42.059 -0.019 0.000 1.461 94 L HN 0.266 nan 8.230 nan 0.000 0.413 95 P HA 0.096 nan 4.420 nan 0.000 0.266 95 P C 0.934 178.238 177.300 0.007 0.000 1.195 95 P CA -0.138 62.950 63.100 -0.021 0.000 0.768 95 P CB 1.207 32.897 31.700 -0.016 0.000 0.838 96 L N 2.721 123.947 121.223 0.004 0.000 2.051 96 L HA -0.321 4.019 4.340 -0.000 0.000 0.214 96 L C 2.696 179.596 176.870 0.049 0.000 1.076 96 L CA 2.296 57.151 54.840 0.025 0.000 0.758 96 L CB -1.251 40.796 42.059 -0.021 0.000 0.890 96 L HN 0.423 nan 8.230 nan 0.000 0.433 97 A N -0.242 122.551 122.820 -0.045 0.000 1.971 97 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 97 A C 2.114 179.887 177.584 0.316 0.000 1.182 97 A CA 2.046 54.079 52.037 -0.006 0.000 0.649 97 A CB -0.390 18.596 19.000 -0.023 0.000 0.818 97 A HN 0.477 nan 8.150 nan 0.000 0.458 98 E N -0.417 119.881 120.200 0.163 0.000 2.435 98 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 98 E C 0.287 176.943 176.600 0.094 0.000 1.029 98 E CA 0.010 56.478 56.400 0.114 0.000 0.865 98 E CB -0.146 29.585 29.700 0.051 0.000 0.833 98 E HN 0.508 nan 8.360 nan 0.000 0.510 99 I N 4.405 125.060 120.570 0.142 0.000 2.496 99 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 99 I C -2.050 174.054 176.117 -0.021 0.000 1.080 99 I CA -2.489 58.859 61.300 0.079 0.000 1.404 99 I CB 0.173 38.236 38.000 0.105 0.000 1.403 99 I HN -0.225 nan 8.210 nan 0.000 0.539 100 P HA 0.152 nan 4.420 nan 0.000 0.276 100 P C -0.283 176.951 177.300 -0.110 0.000 1.230 100 P CA -0.402 62.610 63.100 -0.147 0.000 0.776 100 P CB 0.748 32.398 31.700 -0.084 0.000 0.888 101 E N 1.222 121.327 120.200 -0.158 0.000 2.461 101 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 101 E C 1.140 177.724 176.600 -0.026 0.000 1.143 101 E CA 0.535 56.901 56.400 -0.056 0.000 0.994 101 E CB -0.300 29.369 29.700 -0.052 0.000 0.973 101 E HN 0.780 nan 8.360 nan 0.000 0.457 102 G N 0.001 108.799 108.800 -0.002 0.000 2.179 102 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 102 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 102 G C -0.062 174.838 174.900 0.000 0.000 1.010 102 G CA 0.307 45.406 45.100 -0.002 0.000 0.736 102 G HN 0.291 nan 8.290 nan 0.000 0.513 103 V N 1.172 121.090 119.914 0.007 0.000 2.357 103 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 103 V C -1.844 174.261 176.094 0.019 0.000 1.018 103 V CA -1.814 60.492 62.300 0.010 0.000 0.841 103 V CB 2.020 33.847 31.823 0.008 0.000 0.991 103 V HN 0.061 nan 8.190 nan 0.000 0.437 104 P HA 0.178 nan 4.420 nan 0.000 0.263 104 P C -0.716 176.601 177.300 0.028 0.000 1.195 104 P CA 0.416 63.528 63.100 0.021 0.000 0.762 104 P CB 0.648 32.358 31.700 0.016 0.000 0.799 105 V N 3.281 123.217 119.914 0.037 0.000 3.102 105 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 105 V C 0.140 176.271 176.094 0.061 0.000 1.135 105 V CA -0.571 61.758 62.300 0.050 0.000 1.022 105 V CB 2.155 34.012 31.823 0.057 0.000 1.056 105 V HN 0.816 nan 8.190 nan 0.000 0.436 106 C N 0.399 119.745 119.300 0.077 0.000 3.090 106 C HA 0.830 5.290 4.460 -0.000 0.000 0.305 106 C C 0.062 175.124 174.990 0.119 0.000 1.292 106 C CA -0.771 58.298 59.018 0.086 0.000 1.482 106 C CB 1.014 28.791 27.740 0.062 0.000 1.897 106 C HN 1.158 nan 8.230 nan 0.000 0.469 107 N N 0.161 118.924 118.700 0.104 0.000 2.727 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 107 N C -0.520 175.097 175.510 0.179 0.000 1.040 107 N CA 0.835 53.935 53.050 0.083 0.000 0.712 107 N CB -1.076 37.441 38.487 0.050 0.000 0.912 107 N HN 0.884 nan 8.380 nan 0.000 0.545 108 V N 0.800 120.827 119.914 0.188 0.000 2.614 108 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 108 V C 1.131 177.337 176.094 0.186 0.000 1.049 108 V CA -0.283 62.155 62.300 0.230 0.000 1.038 108 V CB 1.216 33.206 31.823 0.278 0.000 0.980 108 V HN 0.242 nan 8.190 nan 0.000 0.481 109 E N 2.125 122.425 120.200 0.168 0.000 2.366 109 E HA 0.160 4.510 4.350 -0.000 0.000 0.266 109 E C 0.794 177.459 176.600 0.108 0.000 1.051 109 E CA -0.044 56.402 56.400 0.076 0.000 0.884 109 E CB 1.188 30.945 29.700 0.095 0.000 1.006 109 E HN 0.677 nan 8.360 nan 0.000 0.417 110 S N 1.424 117.113 115.700 -0.018 0.000 2.404 110 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 110 S C 0.751 175.409 174.600 0.098 0.000 1.040 110 S CA 0.360 58.623 58.200 0.105 0.000 0.957 110 S CB 0.330 63.470 63.200 -0.100 0.000 0.826 110 S HN 0.366 nan 8.310 nan 0.000 0.491 111 S N 2.237 117.957 115.700 0.033 0.000 2.561 111 S HA 0.538 5.008 4.470 -0.000 0.000 0.303 111 S C -2.994 171.620 174.600 0.024 0.000 1.110 111 S CA -1.930 56.288 58.200 0.029 0.000 1.034 111 S CB 1.570 64.777 63.200 0.012 0.000 1.010 111 S HN 0.202 nan 8.310 nan 0.000 0.482 112 P HA 0.089 nan 4.420 nan 0.000 0.255 112 P C 0.815 178.125 177.300 0.017 0.000 1.161 112 P CA 1.447 64.559 63.100 0.022 0.000 0.768 112 P CB -0.163 31.544 31.700 0.012 0.000 0.746 113 G N 3.921 112.738 108.800 0.027 0.000 2.176 113 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 113 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 113 G C 0.593 175.501 174.900 0.015 0.000 0.986 113 G CA 0.365 45.478 45.100 0.022 0.000 0.643 113 G HN 0.558 nan 8.290 nan 0.000 0.522 114 D N -0.240 120.164 120.400 0.007 0.000 2.269 114 D HA 0.354 4.994 4.640 -0.000 0.000 0.208 114 D C 1.988 178.265 176.300 -0.037 0.000 0.963 114 D CA 1.604 55.590 54.000 -0.023 0.000 0.864 114 D CB -0.467 40.305 40.800 -0.047 0.000 0.936 114 D HN 1.663 nan 8.370 nan 0.000 0.505 115 G N -1.360 107.436 108.800 -0.007 0.000 2.184 115 G HA2 0.163 4.123 3.960 -0.000 0.000 0.206 115 G HA3 0.163 4.123 3.960 -0.000 0.000 0.206 115 G C 0.680 175.430 174.900 -0.250 0.000 0.995 115 G CA 0.018 45.072 45.100 -0.075 0.000 0.651 115 G HN 1.364 nan 8.290 nan 0.000 0.511 116 G N -0.877 107.840 108.800 -0.140 0.000 3.233 116 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 116 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 116 G C 0.008 174.778 174.900 -0.215 0.000 1.153 116 G CA 0.507 45.502 45.100 -0.175 0.000 0.853 116 G HN 0.670 nan 8.290 nan 0.000 0.582 117 K N 0.794 121.017 120.400 -0.294 0.000 2.485 117 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 117 K C 0.761 177.086 176.600 -0.458 0.000 1.352 117 K CA 0.575 56.569 56.287 -0.489 0.000 0.953 117 K CB 0.383 32.365 32.500 -0.863 0.000 1.387 117 K HN 0.452 nan 8.250 nan 0.000 0.512 118 F N 1.604 121.554 119.950 -0.000 0.000 2.399 118 F HA 0.486 5.013 4.527 -0.000 0.000 0.328 118 F C 0.683 176.486 175.800 0.005 0.000 1.084 118 F CA -0.847 57.155 58.000 0.004 0.000 1.053 118 F CB 0.928 39.935 39.000 0.011 0.000 1.209 118 F HN 0.099 nan 8.300 nan 0.000 0.502 119 A N 2.338 125.287 122.820 0.214 0.000 2.060 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.267 119 A C 0.746 178.369 177.584 0.065 0.000 1.378 119 A CA 0.586 52.692 52.037 0.114 0.000 0.733 119 A CB -1.177 17.887 19.000 0.107 0.000 1.188 119 A HN 0.887 nan 8.150 nan 0.000 0.311 120 R N -0.186 120.334 120.500 0.034 0.000 2.521 120 R HA 0.424 4.764 4.340 -0.000 0.000 0.289 120 R C 0.846 177.138 176.300 -0.012 0.000 0.936 120 R CA 0.466 56.564 56.100 -0.003 0.000 1.089 120 R CB 0.433 30.711 30.300 -0.036 0.000 1.348 120 R HN 1.161 nan 8.270 nan 0.000 0.536 121 A N 1.573 124.394 122.820 0.001 0.000 2.313 121 A HA 0.369 4.689 4.320 -0.000 0.000 0.261 121 A C 0.291 177.872 177.584 -0.005 0.000 1.090 121 A CA -0.206 51.827 52.037 -0.006 0.000 0.807 121 A CB 0.463 19.466 19.000 0.006 0.000 1.055 121 A HN 0.156 nan 8.150 nan 0.000 0.492 122 S N 0.090 115.784 115.700 -0.011 0.000 2.702 122 S HA 0.298 4.768 4.470 -0.000 0.000 0.314 122 S C 1.432 176.030 174.600 -0.003 0.000 1.244 122 S CA 1.144 59.338 58.200 -0.010 0.000 1.058 122 S CB -0.194 62.999 63.200 -0.012 0.000 0.783 122 S HN 2.195 nan 8.310 nan 0.000 0.503 123 G N 1.722 110.521 108.800 -0.002 0.000 2.361 123 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.294 123 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.294 123 G C 0.247 175.151 174.900 0.007 0.000 1.004 123 G CA 0.628 45.728 45.100 0.001 0.000 0.870 123 G HN 1.298 nan 8.290 nan 0.000 0.510 124 V N -2.836 117.084 119.914 0.011 0.000 3.267 124 V HA 1.011 5.131 4.120 -0.000 0.000 0.317 124 V C -0.264 175.843 176.094 0.023 0.000 1.131 124 V CA -0.648 61.663 62.300 0.017 0.000 1.031 124 V CB 2.185 34.022 31.823 0.023 0.000 1.159 124 V HN 1.435 nan 8.190 nan 0.000 0.454 125 N N -0.428 118.288 118.700 0.026 0.000 3.171 125 N HA 0.667 5.407 4.740 -0.000 0.000 0.239 125 N C -1.017 174.510 175.510 0.029 0.000 1.275 125 N CA -0.042 53.027 53.050 0.031 0.000 0.920 125 N CB 1.251 39.753 38.487 0.025 0.000 1.554 125 N HN 1.283 nan 8.380 nan 0.000 0.504 126 A N 0.320 123.162 122.820 0.036 0.000 2.282 126 A HA 0.723 5.043 4.320 -0.000 0.000 0.319 126 A C -0.638 176.958 177.584 0.020 0.000 1.121 126 A CA -0.360 51.691 52.037 0.024 0.000 0.836 126 A CB 1.163 20.184 19.000 0.036 0.000 1.146 126 A HN 0.714 nan 8.150 nan 0.000 0.494 127 Q N 0.694 120.499 119.800 0.009 0.000 2.339 127 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 127 Q C -1.372 174.637 176.000 0.016 0.000 1.027 127 Q CA -0.475 55.335 55.803 0.012 0.000 0.759 127 Q CB 1.182 29.923 28.738 0.006 0.000 1.244 127 Q HN 0.682 nan 8.270 nan 0.000 0.464 128 L N 5.356 126.597 121.223 0.030 0.000 2.477 128 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 128 L C -0.683 176.214 176.870 0.045 0.000 1.157 128 L CA 0.904 55.773 54.840 0.048 0.000 0.889 128 L CB 0.112 42.216 42.059 0.076 0.000 1.158 128 L HN 0.997 nan 8.230 nan 0.000 0.473 129 L N 2.727 123.976 121.223 0.045 0.000 2.453 129 L HA 0.266 4.606 4.340 -0.000 0.000 0.190 129 L C 0.538 177.442 176.870 0.057 0.000 1.093 129 L CA 0.175 55.037 54.840 0.036 0.000 0.834 129 L CB -0.013 42.056 42.059 0.017 0.000 1.090 129 L HN 0.544 nan 8.230 nan 0.000 0.489 130 T N -1.101 113.494 114.554 0.068 0.000 2.888 130 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 130 T C -1.125 173.663 174.700 0.147 0.000 1.017 130 T CA -0.359 61.794 62.100 0.087 0.000 1.022 130 T CB 1.994 70.887 68.868 0.043 0.000 1.013 130 T HN 0.001 nan 8.240 nan 0.000 0.465 131 H N 0.738 119.806 119.070 -0.002 0.000 2.693 131 H HA 0.785 5.341 4.556 -0.000 0.000 0.348 131 H C -0.201 175.126 175.328 -0.001 0.000 1.222 131 H CA -0.278 55.770 56.048 -0.001 0.000 1.270 131 H CB 1.467 31.228 29.762 -0.001 0.000 1.798 131 H HN 0.632 nan 8.280 nan 0.000 0.592 132 D N -1.177 119.226 120.400 0.004 0.000 2.918 132 D HA 0.074 4.714 4.640 -0.000 0.000 0.342 132 D C -0.142 176.141 176.300 -0.029 0.000 1.403 132 D CA -0.438 53.563 54.000 0.002 0.000 0.776 132 D CB 0.745 41.537 40.800 -0.014 0.000 1.365 132 D HN 0.570 nan 8.370 nan 0.000 0.468 133 R N -0.153 120.338 120.500 -0.015 0.000 2.365 133 R HA 0.314 4.654 4.340 -0.000 0.000 0.223 133 R C 0.921 177.206 176.300 -0.025 0.000 0.899 133 R CA 0.154 56.244 56.100 -0.017 0.000 1.059 133 R CB 0.556 30.855 30.300 -0.002 0.000 1.086 133 R HN 0.222 nan 8.270 nan 0.000 0.522 134 N N -0.570 118.113 118.700 -0.027 0.000 2.266 134 N HA 0.055 4.795 4.740 -0.000 0.000 0.217 134 N C -0.616 174.875 175.510 -0.032 0.000 1.211 134 N CA 0.307 53.343 53.050 -0.024 0.000 0.881 134 N CB 2.055 40.534 38.487 -0.014 0.000 1.153 134 N HN -0.094 nan 8.380 nan 0.000 0.489 135 V N 0.808 120.696 119.914 -0.043 0.000 2.752 135 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 135 V C -1.669 174.383 176.094 -0.069 0.000 1.133 135 V CA -0.763 61.510 62.300 -0.046 0.000 0.919 135 V CB 1.535 33.342 31.823 -0.027 0.000 1.026 135 V HN 0.151 nan 8.190 nan 0.000 0.429 136 A N 6.405 129.174 122.820 -0.084 0.000 2.253 136 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 136 A C -0.539 177.019 177.584 -0.044 0.000 1.327 136 A CA -0.428 51.547 52.037 -0.102 0.000 0.917 136 A CB 1.092 20.005 19.000 -0.145 0.000 1.162 136 A HN 1.112 nan 8.150 nan 0.000 0.535 137 V N 4.129 124.031 119.914 -0.020 0.000 2.408 137 V HA 0.299 4.419 4.120 -0.000 0.000 0.267 137 V C 0.072 176.160 176.094 -0.010 0.000 1.047 137 V CA -0.147 62.144 62.300 -0.016 0.000 0.937 137 V CB 0.958 32.776 31.823 -0.008 0.000 0.999 137 V HN 0.604 nan 8.190 nan 0.000 0.472 138 V N 5.173 125.068 119.914 -0.031 0.000 2.628 138 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 138 V C 0.023 176.083 176.094 -0.057 0.000 1.045 138 V CA -1.010 61.271 62.300 -0.033 0.000 0.905 138 V CB 2.113 33.914 31.823 -0.037 0.000 0.997 138 V HN 0.821 nan 8.190 nan 0.000 0.436 139 K N 4.752 125.128 120.400 -0.040 0.000 2.292 139 K HA 0.542 4.862 4.320 -0.000 0.000 0.270 139 K C -0.710 175.858 176.600 -0.052 0.000 1.062 139 K CA -0.471 55.788 56.287 -0.046 0.000 0.916 139 K CB 0.623 33.109 32.500 -0.025 0.000 1.166 139 K HN 0.573 nan 8.250 nan 0.000 0.458 140 L N 5.577 126.748 121.223 -0.087 0.000 2.472 140 L HA 0.181 4.521 4.340 -0.000 0.000 0.260 140 L C -1.069 175.779 176.870 -0.036 0.000 1.209 140 L CA -1.750 53.040 54.840 -0.083 0.000 0.817 140 L CB 0.305 42.266 42.059 -0.164 0.000 1.106 140 L HN 0.562 nan 8.230 nan 0.000 0.479 141 P HA -0.181 nan 4.420 nan 0.000 0.217 141 P C 1.272 178.573 177.300 0.001 0.000 1.148 141 P CA 1.462 64.565 63.100 0.004 0.000 0.828 141 P CB -0.003 31.710 31.700 0.022 0.000 0.783 142 S N -1.765 113.931 115.700 -0.005 0.000 2.607 142 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 142 S C 1.637 176.231 174.600 -0.011 0.000 0.969 142 S CA 0.659 58.857 58.200 -0.003 0.000 0.927 142 S CB -1.235 61.963 63.200 -0.003 0.000 0.772 142 S HN 0.337 nan 8.310 nan 0.000 0.533 143 G N 0.875 109.664 108.800 -0.018 0.000 2.157 143 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.239 143 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.239 143 G C -0.231 174.652 174.900 -0.029 0.000 0.982 143 G CA 0.143 45.231 45.100 -0.019 0.000 0.650 143 G HN 0.818 nan 8.290 nan 0.000 0.527 144 E N 0.760 120.933 120.200 -0.045 0.000 2.249 144 E HA 0.561 4.911 4.350 -0.000 0.000 0.280 144 E C 0.723 177.278 176.600 -0.075 0.000 1.016 144 E CA -1.026 55.339 56.400 -0.057 0.000 0.830 144 E CB 0.294 29.953 29.700 -0.068 0.000 1.081 144 E HN 0.080 nan 8.360 nan 0.000 0.395 145 M N 4.032 123.596 119.600 -0.060 0.000 2.193 145 M HA 0.193 4.673 4.480 -0.000 0.000 0.342 145 M C -0.396 175.856 176.300 -0.080 0.000 1.413 145 M CA -0.169 55.095 55.300 -0.060 0.000 1.191 145 M CB -0.031 32.546 32.600 -0.038 0.000 1.633 145 M HN 0.332 nan 8.290 nan 0.000 0.458 146 K N 3.332 123.666 120.400 -0.110 0.000 2.213 146 K HA 0.400 4.720 4.320 -0.000 0.000 0.270 146 K C -0.648 175.900 176.600 -0.087 0.000 1.002 146 K CA -0.290 55.916 56.287 -0.135 0.000 0.868 146 K CB 1.074 33.415 32.500 -0.265 0.000 1.093 146 K HN 0.464 nan 8.250 nan 0.000 0.454 147 R N 4.423 124.887 120.500 -0.060 0.000 2.202 147 R HA 0.402 4.742 4.340 -0.000 0.000 0.334 147 R C -0.529 175.757 176.300 -0.023 0.000 1.036 147 R CA -0.321 55.758 56.100 -0.036 0.000 0.878 147 R CB 0.431 30.716 30.300 -0.024 0.000 1.067 147 R HN 0.479 nan 8.270 nan 0.000 0.457 148 L N 0.945 122.157 121.223 -0.019 0.000 2.309 148 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 148 L C -0.153 176.712 176.870 -0.009 0.000 1.021 148 L CA -1.197 53.646 54.840 0.004 0.000 0.823 148 L CB 1.866 43.941 42.059 0.027 0.000 1.366 148 L HN 0.491 nan 8.230 nan 0.000 0.423 149 D N 2.817 123.219 120.400 0.004 0.000 2.383 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.252 149 D C -1.623 174.657 176.300 -0.032 0.000 1.166 149 D CA -1.490 52.503 54.000 -0.012 0.000 0.879 149 D CB 1.621 42.423 40.800 0.002 0.000 1.164 149 D HN 0.234 nan 8.370 nan 0.000 0.462 150 P HA -0.163 nan 4.420 nan 0.000 0.226 150 P C 0.867 178.128 177.300 -0.065 0.000 1.146 150 P CA 0.734 63.766 63.100 -0.113 0.000 0.773 150 P CB 0.509 32.112 31.700 -0.162 0.000 0.772 151 Q N -0.909 118.870 119.800 -0.035 0.000 2.444 151 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 151 Q C 0.290 176.286 176.000 -0.006 0.000 0.948 151 Q CA 0.038 55.829 55.803 -0.019 0.000 0.946 151 Q CB -1.130 27.601 28.738 -0.012 0.000 1.027 151 Q HN 0.192 nan 8.270 nan 0.000 0.513 152 C N 2.044 121.346 119.300 0.004 0.000 2.629 152 C HA 0.262 4.722 4.460 -0.000 0.000 0.410 152 C C 0.600 175.602 174.990 0.020 0.000 1.339 152 C CA -0.554 58.481 59.018 0.029 0.000 1.810 152 C CB -0.504 27.271 27.740 0.059 0.000 2.549 152 C HN 0.361 nan 8.230 nan 0.000 0.589 153 R N 2.149 122.657 120.500 0.012 0.000 2.615 153 R HA 0.663 5.003 4.340 -0.000 0.000 0.270 153 R C 0.025 176.302 176.300 -0.037 0.000 1.081 153 R CA -0.087 55.976 56.100 -0.063 0.000 1.154 153 R CB 0.675 30.876 30.300 -0.166 0.000 1.063 153 R HN 0.858 nan 8.270 nan 0.000 0.519 154 A N 0.605 123.357 122.820 -0.114 0.000 2.581 154 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 154 A C -1.202 176.358 177.584 -0.041 0.000 1.119 154 A CA -0.708 51.334 52.037 0.008 0.000 0.670 154 A CB 2.020 21.062 19.000 0.071 0.000 1.280 154 A HN 0.526 nan 8.150 nan 0.000 0.425 155 T N 1.357 115.956 114.554 0.074 0.000 2.792 155 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 155 T C -0.054 174.678 174.700 0.053 0.000 0.990 155 T CA -0.092 62.048 62.100 0.066 0.000 0.960 155 T CB 0.565 69.511 68.868 0.131 0.000 0.939 155 T HN 0.454 nan 8.240 nan 0.000 0.439 156 I N 3.180 123.770 120.570 0.034 0.000 2.618 156 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 156 I C 1.202 177.336 176.117 0.029 0.000 1.146 156 I CA 0.775 62.093 61.300 0.028 0.000 1.425 156 I CB -0.002 38.009 38.000 0.018 0.000 1.383 156 I HN 0.953 nan 8.210 nan 0.000 0.562 157 G N 4.372 113.188 108.800 0.027 0.000 2.525 157 G HA2 0.018 3.978 3.960 -0.000 0.000 0.685 157 G HA3 0.018 3.978 3.960 -0.000 0.000 0.685 157 G C -0.784 174.131 174.900 0.026 0.000 1.290 157 G CA -0.533 44.580 45.100 0.022 0.000 0.915 157 G HN 0.866 nan 8.290 nan 0.000 0.548 158 V N -1.741 118.185 119.914 0.020 0.000 2.837 158 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 158 V C 1.099 177.203 176.094 0.018 0.000 1.059 158 V CA -0.709 61.602 62.300 0.020 0.000 1.004 158 V CB 1.494 33.325 31.823 0.014 0.000 1.045 158 V HN 1.426 nan 8.190 nan 0.000 0.465 159 V N 2.827 122.751 119.914 0.017 0.000 2.740 159 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 159 V C 1.193 177.289 176.094 0.004 0.000 1.054 159 V CA 0.464 62.770 62.300 0.010 0.000 1.106 159 V CB 0.510 32.337 31.823 0.007 0.000 0.957 159 V HN 1.383 nan 8.190 nan 0.000 0.486 160 A N 3.507 126.327 122.820 -0.000 0.000 2.429 160 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 160 A C 1.496 179.077 177.584 -0.006 0.000 1.088 160 A CA 0.429 52.464 52.037 -0.002 0.000 0.784 160 A CB -0.351 18.647 19.000 -0.003 0.000 1.038 160 A HN 2.282 nan 8.150 nan 0.000 0.501 161 G N -0.423 108.374 108.800 -0.004 0.000 2.141 161 G HA2 0.079 4.039 3.960 -0.000 0.000 0.242 161 G HA3 0.079 4.039 3.960 -0.000 0.000 0.242 161 G C 0.928 175.822 174.900 -0.009 0.000 0.982 161 G CA 0.483 45.579 45.100 -0.006 0.000 0.662 161 G HN 2.038 nan 8.290 nan 0.000 0.527 162 G N -1.159 107.637 108.800 -0.007 0.000 2.562 162 G HA2 0.474 4.434 3.960 -0.000 0.000 0.233 162 G HA3 0.474 4.434 3.960 -0.000 0.000 0.233 162 G C 1.589 176.481 174.900 -0.014 0.000 1.266 162 G CA 1.616 46.711 45.100 -0.008 0.000 0.852 162 G HN 1.932 nan 8.290 nan 0.000 0.581 163 G N 0.763 109.553 108.800 -0.016 0.000 2.199 163 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.254 163 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.254 163 G C 1.460 176.337 174.900 -0.039 0.000 0.982 163 G CA 1.052 46.137 45.100 -0.024 0.000 0.632 163 G HN 0.922 nan 8.290 nan 0.000 0.529 164 R N 0.110 120.585 120.500 -0.041 0.000 2.133 164 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 164 R C 2.289 178.530 176.300 -0.098 0.000 1.151 164 R CA 2.326 58.388 56.100 -0.064 0.000 0.971 164 R CB -0.513 29.759 30.300 -0.046 0.000 0.866 164 R HN 0.393 nan 8.270 nan 0.000 0.447 165 T N 0.550 115.063 114.554 -0.068 0.000 3.067 165 T HA -0.020 4.330 4.350 -0.000 0.000 0.261 165 T C 0.715 175.374 174.700 -0.068 0.000 1.110 165 T CA 0.750 62.808 62.100 -0.070 0.000 1.113 165 T CB -0.038 68.817 68.868 -0.021 0.000 0.917 165 T HN 0.318 nan 8.240 nan 0.000 0.499 166 D N 1.060 121.425 120.400 -0.058 0.000 2.310 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.212 166 D C 0.967 177.232 176.300 -0.058 0.000 0.965 166 D CA 0.835 54.809 54.000 -0.045 0.000 0.879 166 D CB 0.238 41.018 40.800 -0.033 0.000 0.921 166 D HN 0.371 nan 8.370 nan 0.000 0.510 167 K N 1.772 122.114 120.400 -0.097 0.000 2.159 167 K HA 0.269 4.589 4.320 -0.000 0.000 0.266 167 K C -2.501 174.001 176.600 -0.163 0.000 0.975 167 K CA -1.617 54.605 56.287 -0.107 0.000 0.865 167 K CB 1.972 34.405 32.500 -0.112 0.000 1.087 167 K HN -0.185 nan 8.250 nan 0.000 0.446 168 P HA 0.080 nan 4.420 nan 0.000 0.277 168 P C 0.049 177.303 177.300 -0.077 0.000 1.240 168 P CA -0.251 62.816 63.100 -0.054 0.000 0.798 168 P CB 0.484 32.202 31.700 0.030 0.000 0.979 169 F N 0.594 120.552 119.950 0.013 0.000 2.365 169 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 169 F C 2.165 177.979 175.800 0.024 0.000 1.090 169 F CA 0.927 58.934 58.000 0.011 0.000 1.408 169 F CB -0.489 38.510 39.000 -0.002 0.000 1.060 169 F HN 0.053 nan 8.300 nan 0.000 0.534 170 V N -1.657 118.377 119.914 0.200 0.000 0.456 170 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 170 V C 0.335 176.507 176.094 0.131 0.000 2.503 170 V CA 2.291 64.668 62.300 0.128 0.000 3.694 170 V CB -1.667 30.207 31.823 0.086 0.000 0.970 170 V HN 0.502 nan 8.190 nan 0.000 1.019 171 K N -0.475 120.017 120.400 0.153 0.000 2.435 171 K HA 0.915 5.235 4.320 -0.000 0.000 0.251 171 K C 0.687 177.364 176.600 0.129 0.000 0.954 171 K CA -0.211 56.152 56.287 0.126 0.000 0.820 171 K CB 2.426 34.986 32.500 0.100 0.000 1.292 171 K HN 0.272 nan 8.250 nan 0.000 0.436 172 A N 1.831 124.731 122.820 0.133 0.000 1.892 172 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 172 A C 2.093 179.755 177.584 0.129 0.000 1.188 172 A CA 2.270 54.427 52.037 0.200 0.000 0.631 172 A CB -1.606 17.543 19.000 0.248 0.000 0.822 172 A HN 0.982 nan 8.150 nan 0.000 0.447 173 G N -0.288 108.560 108.800 0.080 0.000 2.475 173 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 173 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 173 G C 1.386 176.309 174.900 0.038 0.000 1.125 173 G CA 1.275 46.376 45.100 0.001 0.000 0.755 173 G HN 0.560 nan 8.290 nan 0.000 0.565 174 N N 0.304 119.078 118.700 0.124 0.000 2.207 174 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 174 N C 2.140 177.689 175.510 0.064 0.000 1.020 174 N CA 0.547 53.732 53.050 0.225 0.000 0.858 174 N CB -0.258 38.420 38.487 0.317 0.000 0.991 174 N HN 0.086 nan 8.380 nan 0.000 0.427 175 K N 0.858 121.092 120.400 -0.277 0.000 2.032 175 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 175 K C 1.907 177.981 176.600 -0.876 0.000 1.048 175 K CA 1.147 56.895 56.287 -0.899 0.000 0.927 175 K CB -0.721 31.091 32.500 -1.145 0.000 0.712 175 K HN 0.357 nan 8.250 nan 0.000 0.441 176 H N 0.471 119.019 119.070 -0.870 0.000 2.255 176 H HA -0.197 4.359 4.556 -0.000 0.000 0.290 176 H C 2.083 177.181 175.328 -0.382 0.000 1.087 176 H CA 2.507 58.187 56.048 -0.614 0.000 1.213 176 H CB -0.167 29.398 29.762 -0.328 0.000 1.349 176 H HN 0.334 nan 8.280 nan 0.000 0.487 177 H N 0.123 119.150 119.070 -0.071 0.000 2.352 177 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 177 H C 2.393 177.658 175.328 -0.106 0.000 1.097 177 H CA 1.628 57.644 56.048 -0.053 0.000 1.311 177 H CB -0.265 29.535 29.762 0.063 0.000 1.377 177 H HN 0.462 nan 8.280 nan 0.000 0.504 178 K N 0.135 120.534 120.400 -0.002 0.000 2.025 178 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 178 K C 2.136 178.672 176.600 -0.107 0.000 1.049 178 K CA 0.998 57.283 56.287 -0.003 0.000 0.933 178 K CB 0.035 32.576 32.500 0.069 0.000 0.714 178 K HN -0.017 nan 8.250 nan 0.000 0.438 179 M N 1.642 121.069 119.600 -0.288 0.000 2.202 179 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 179 M C 1.848 178.053 176.300 -0.158 0.000 1.063 179 M CA 1.558 56.696 55.300 -0.269 0.000 1.097 179 M CB -0.169 32.156 32.600 -0.459 0.000 1.382 179 M HN 0.031 nan 8.290 nan 0.000 0.413 180 K N -0.694 119.583 120.400 -0.204 0.000 2.442 180 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 180 K C 1.057 177.630 176.600 -0.044 0.000 1.042 180 K CA 1.123 57.325 56.287 -0.140 0.000 0.958 180 K CB 0.007 32.396 32.500 -0.186 0.000 0.766 180 K HN 0.330 nan 8.250 nan 0.000 0.474 181 A N 0.610 123.429 122.820 -0.003 0.000 2.423 181 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 181 A C -0.097 177.569 177.584 0.137 0.000 1.278 181 A CA -0.327 51.756 52.037 0.077 0.000 0.903 181 A CB 0.184 19.254 19.000 0.116 0.000 0.997 181 A HN 0.014 nan 8.150 nan 0.000 0.510 182 R N -1.507 119.036 120.500 0.071 0.000 2.888 182 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 182 R C 0.047 176.389 176.300 0.069 0.000 1.020 182 R CA -0.312 55.850 56.100 0.104 0.000 0.963 182 R CB 1.074 31.412 30.300 0.063 0.000 1.197 182 R HN 0.120 nan 8.270 nan 0.000 0.481 183 G N 0.925 109.782 108.800 0.095 0.000 3.209 183 G HA2 0.314 4.274 3.960 -0.000 0.000 0.274 183 G HA3 0.314 4.274 3.960 -0.000 0.000 0.274 183 G C -0.685 174.279 174.900 0.105 0.000 0.850 183 G CA 0.182 45.334 45.100 0.087 0.000 1.907 183 G HN 0.311 nan 8.290 nan 0.000 0.591 184 T N 0.265 114.872 114.554 0.088 0.000 2.993 184 T HA 0.362 4.712 4.350 -0.000 0.000 0.312 184 T C -0.651 174.111 174.700 0.102 0.000 1.115 184 T CA -0.847 61.325 62.100 0.119 0.000 1.027 184 T CB 2.379 71.308 68.868 0.101 0.000 1.116 184 T HN 0.330 nan 8.240 nan 0.000 0.464 185 K N 1.906 122.387 120.400 0.135 0.000 2.248 185 K HA 0.568 4.888 4.320 -0.000 0.000 0.281 185 K C -1.589 175.110 176.600 0.165 0.000 1.054 185 K CA -0.580 55.736 56.287 0.048 0.000 0.903 185 K CB 0.620 33.116 32.500 -0.007 0.000 1.077 185 K HN 0.687 nan 8.250 nan 0.000 0.474 186 W N 6.720 127.985 121.300 -0.058 0.000 3.167 186 W HA 0.474 5.134 4.660 -0.000 0.000 0.324 186 W C -2.306 174.188 176.519 -0.043 0.000 1.230 186 W CA -1.514 55.803 57.345 -0.047 0.000 1.184 186 W CB 1.079 30.499 29.460 -0.067 0.000 1.414 186 W HN 0.620 nan 8.180 nan 0.000 0.551 187 P HA 0.289 nan 4.420 nan 0.000 0.286 187 P C -1.191 175.726 177.300 -0.638 0.000 1.293 187 P CA -0.120 62.024 63.100 -1.593 0.000 0.770 187 P CB 0.777 31.613 31.700 -1.439 0.000 1.206 188 N N -0.471 117.941 118.700 -0.480 0.000 2.417 188 N HA 0.282 5.022 4.740 -0.000 0.000 0.274 188 N C -0.770 174.644 175.510 -0.160 0.000 0.987 188 N CA -0.449 52.478 53.050 -0.205 0.000 0.912 188 N CB 1.781 40.216 38.487 -0.088 0.000 1.177 188 N HN 0.087 nan 8.380 nan 0.000 0.490 189 V N 2.961 122.800 119.914 -0.125 0.000 2.432 189 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 189 V C 0.831 176.867 176.094 -0.096 0.000 1.043 189 V CA -0.669 61.569 62.300 -0.104 0.000 0.925 189 V CB 0.633 32.402 31.823 -0.090 0.000 0.985 189 V HN 0.477 nan 8.190 nan 0.000 0.466 190 R N 3.030 123.481 120.500 -0.082 0.000 2.643 190 R HA 0.243 4.583 4.340 -0.000 0.000 0.270 190 R C 1.605 177.818 176.300 -0.145 0.000 1.061 190 R CA 0.647 56.698 56.100 -0.082 0.000 1.107 190 R CB 0.286 30.566 30.300 -0.034 0.000 0.999 190 R HN 0.898 nan 8.270 nan 0.000 0.460 191 G N 1.065 109.710 108.800 -0.259 0.000 2.446 191 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 191 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 191 G C 1.161 175.996 174.900 -0.108 0.000 1.168 191 G CA 0.669 45.428 45.100 -0.569 0.000 0.771 191 G HN 0.395 nan 8.290 nan 0.000 0.551 192 V N 1.333 121.283 119.914 0.060 0.000 2.794 192 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 192 V C 2.922 179.037 176.094 0.035 0.000 1.103 192 V CA 1.730 64.079 62.300 0.080 0.000 1.125 192 V CB -0.513 31.337 31.823 0.045 0.000 0.702 192 V HN 0.493 nan 8.190 nan 0.000 0.494 193 A N -1.508 121.312 122.820 -0.001 0.000 2.275 193 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 193 A C 1.033 178.615 177.584 -0.005 0.000 1.201 193 A CA 0.107 52.141 52.037 -0.004 0.000 0.843 193 A CB -0.137 18.850 19.000 -0.021 0.000 0.873 193 A HN 0.491 nan 8.150 nan 0.000 0.492 194 M N -0.311 119.289 119.600 -0.001 0.000 2.679 194 M HA 0.308 4.788 4.480 -0.000 0.000 0.287 194 M C -0.329 175.993 176.300 0.036 0.000 1.202 194 M CA -0.874 54.432 55.300 0.011 0.000 0.911 194 M CB 0.383 32.988 32.600 0.008 0.000 1.556 194 M HN 0.046 nan 8.290 nan 0.000 0.511 195 N N 0.279 119.000 118.700 0.035 0.000 2.513 195 N HA 0.229 4.969 4.740 -0.000 0.000 0.274 195 N C 0.538 176.079 175.510 0.051 0.000 1.189 195 N CA 0.062 53.134 53.050 0.037 0.000 0.975 195 N CB 1.251 39.754 38.487 0.026 0.000 1.157 195 N HN 0.773 nan 8.380 nan 0.000 0.465 196 A N 1.350 124.198 122.820 0.046 0.000 1.986 196 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 196 A C 2.038 179.643 177.584 0.036 0.000 1.171 196 A CA 1.589 53.653 52.037 0.046 0.000 0.640 196 A CB -0.671 18.349 19.000 0.032 0.000 0.811 196 A HN 0.498 nan 8.150 nan 0.000 0.451 197 V N -0.044 119.886 119.914 0.027 0.000 2.759 197 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 197 V C 1.245 177.351 176.094 0.020 0.000 1.080 197 V CA 2.430 64.740 62.300 0.017 0.000 1.101 197 V CB -0.500 31.331 31.823 0.013 0.000 0.698 197 V HN 0.552 nan 8.190 nan 0.000 0.477 198 D N -1.625 118.800 120.400 0.041 0.000 2.367 198 D HA 0.180 4.820 4.640 -0.000 0.000 0.207 198 D C 0.300 176.665 176.300 0.108 0.000 1.034 198 D CA 0.397 54.431 54.000 0.056 0.000 0.861 198 D CB 0.424 41.256 40.800 0.053 0.000 0.943 198 D HN 0.695 nan 8.370 nan 0.000 0.515 199 H N -1.936 117.115 119.070 -0.033 0.000 3.060 199 H HA 0.173 4.729 4.556 -0.000 0.000 0.330 199 H C -2.278 173.011 175.328 -0.066 0.000 1.305 199 H CA -0.833 55.172 56.048 -0.071 0.000 1.209 199 H CB 1.805 31.524 29.762 -0.071 0.000 1.913 199 H HN -0.341 nan 8.280 nan 0.000 0.534 200 P HA -0.078 nan 4.420 nan 0.000 0.219 200 P C 0.464 177.879 177.300 0.190 0.000 1.146 200 P CA 1.423 64.382 63.100 -0.235 0.000 0.808 200 P CB 0.128 31.545 31.700 -0.473 0.000 0.779 201 F N -1.875 118.232 119.950 0.262 0.000 2.727 201 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 201 F C 1.740 177.585 175.800 0.076 0.000 1.097 201 F CA -0.918 57.180 58.000 0.164 0.000 1.330 201 F CB 0.101 39.218 39.000 0.194 0.000 1.084 201 F HN -0.118 nan 8.300 nan 0.000 0.578 202 G N 0.413 109.373 108.800 0.267 0.000 2.651 202 G HA2 0.442 4.402 3.960 -0.000 0.000 0.260 202 G HA3 0.442 4.402 3.960 -0.000 0.000 0.260 202 G C 0.285 175.232 174.900 0.078 0.000 1.216 202 G CA 0.383 45.565 45.100 0.138 0.000 0.913 202 G HN 0.457 nan 8.290 nan 0.000 0.535 203 G N -2.008 106.825 108.800 0.056 0.000 2.796 203 G HA2 0.548 4.508 3.960 -0.000 0.000 0.571 203 G HA3 0.548 4.508 3.960 -0.000 0.000 0.571 203 G C 0.495 175.424 174.900 0.047 0.000 1.370 203 G CA 0.380 45.506 45.100 0.043 0.000 0.856 203 G HN 2.917 nan 8.290 nan 0.000 0.538 204 G N -1.802 107.035 108.800 0.062 0.000 2.785 204 G HA2 0.455 4.415 3.960 -0.000 0.000 0.686 204 G HA3 0.455 4.415 3.960 -0.000 0.000 0.686 204 G C 1.507 176.468 174.900 0.102 0.000 1.155 204 G CA 0.629 45.796 45.100 0.112 0.000 0.760 204 G HN 2.423 nan 8.290 nan 0.000 0.624 205 G N 2.035 110.887 108.800 0.087 0.000 2.545 205 G HA2 0.095 4.055 3.960 -0.000 0.000 0.217 205 G HA3 0.095 4.055 3.960 -0.000 0.000 0.217 205 G C 1.097 176.025 174.900 0.047 0.000 1.218 205 G CA 1.840 46.969 45.100 0.048 0.000 0.787 205 G HN 1.312 nan 8.290 nan 0.000 0.571 206 R N 0.661 121.188 120.500 0.044 0.000 2.596 206 R HA 0.408 4.748 4.340 -0.000 0.000 0.267 206 R C -0.681 175.706 176.300 0.144 0.000 1.026 206 R CA -0.654 55.467 56.100 0.036 0.000 1.087 206 R CB 0.440 30.714 30.300 -0.044 0.000 1.132 206 R HN 0.303 nan 8.270 nan 0.000 0.531 207 Q N 0.997 120.864 119.800 0.111 0.000 2.286 207 Q HA 0.259 4.599 4.340 -0.000 0.000 0.257 207 Q C -0.802 175.331 176.000 0.222 0.000 0.941 207 Q CA 0.129 56.015 55.803 0.139 0.000 0.912 207 Q CB 0.640 29.416 28.738 0.063 0.000 1.192 207 Q HN 0.902 nan 8.270 nan 0.000 0.410 208 H N -0.775 118.271 119.070 -0.040 0.000 2.987 208 H HA 0.234 4.790 4.556 -0.000 0.000 0.285 208 H C -3.067 172.182 175.328 -0.131 0.000 1.176 208 H CA -1.704 54.292 56.048 -0.086 0.000 1.596 208 H CB 0.309 30.031 29.762 -0.067 0.000 2.044 208 H HN 0.357 nan 8.280 nan 0.000 0.500 209 P HA 0.157 nan 4.420 nan 0.000 0.276 209 P C 0.581 177.587 177.300 -0.489 0.000 1.235 209 P CA 0.051 62.769 63.100 -0.636 0.000 0.772 209 P CB 1.221 32.192 31.700 -1.215 0.000 0.871 210 G N 2.705 111.270 108.800 -0.392 0.000 3.530 210 G HA2 0.180 4.140 3.960 -0.000 0.000 0.269 210 G HA3 0.180 4.140 3.960 -0.000 0.000 0.269 210 G C 0.214 175.054 174.900 -0.100 0.000 1.314 210 G CA -0.037 44.905 45.100 -0.264 0.000 1.441 210 G HN 0.509 nan 8.290 nan 0.000 0.595 211 K N -0.361 119.971 120.400 -0.112 0.000 2.685 211 K HA 0.293 4.613 4.320 -0.000 0.000 0.290 211 K C -2.838 173.734 176.600 -0.047 0.000 1.018 211 K CA -1.294 54.975 56.287 -0.030 0.000 0.860 211 K CB 2.149 34.681 32.500 0.053 0.000 1.498 211 K HN -0.057 nan 8.250 nan 0.000 0.390 212 P HA 0.136 nan 4.420 nan 0.000 0.271 212 P C -0.625 176.711 177.300 0.061 0.000 1.218 212 P CA -0.129 62.976 63.100 0.008 0.000 0.780 212 P CB 0.875 32.588 31.700 0.022 0.000 0.901 213 K N 0.292 120.726 120.400 0.056 0.000 2.305 213 K HA 0.070 4.390 4.320 -0.000 0.000 0.199 213 K C 0.590 177.287 176.600 0.162 0.000 1.047 213 K CA 0.447 56.844 56.287 0.183 0.000 0.976 213 K CB 0.018 32.604 32.500 0.142 0.000 0.765 213 K HN 0.356 nan 8.250 nan 0.000 0.474 214 S N 1.960 117.715 115.700 0.092 0.000 2.429 214 S HA 0.097 4.567 4.470 -0.000 0.000 0.292 214 S C -0.187 174.450 174.600 0.062 0.000 1.183 214 S CA -0.325 57.916 58.200 0.068 0.000 1.088 214 S CB 0.004 63.232 63.200 0.045 0.000 1.018 214 S HN 0.116 nan 8.310 nan 0.000 0.511 215 I N 3.165 123.769 120.570 0.057 0.000 2.498 215 I HA 0.367 4.537 4.170 -0.000 0.000 0.301 215 I C 0.470 176.599 176.117 0.020 0.000 0.984 215 I CA -0.139 61.183 61.300 0.036 0.000 1.204 215 I CB 1.682 39.695 38.000 0.022 0.000 1.362 215 I HN 0.524 nan 8.210 nan 0.000 0.471 216 S N 5.737 121.445 115.700 0.012 0.000 2.572 216 S HA 0.160 4.630 4.470 -0.000 0.000 0.279 216 S C 1.404 176.006 174.600 0.002 0.000 1.341 216 S CA -0.170 58.034 58.200 0.007 0.000 1.043 216 S CB 0.591 63.794 63.200 0.004 0.000 0.887 216 S HN 0.701 nan 8.310 nan 0.000 0.516 217 R N 2.362 122.864 120.500 0.003 0.000 2.127 217 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 217 R C 1.018 177.316 176.300 -0.005 0.000 1.134 217 R CA 1.319 57.419 56.100 0.000 0.000 0.975 217 R CB -0.869 29.432 30.300 0.002 0.000 0.865 217 R HN 0.698 nan 8.270 nan 0.000 0.447 218 N N 0.558 119.255 118.700 -0.005 0.000 2.521 218 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 218 N C 0.181 175.684 175.510 -0.013 0.000 1.146 218 N CA 0.318 53.364 53.050 -0.008 0.000 0.893 218 N CB 0.049 38.533 38.487 -0.006 0.000 0.975 218 N HN 0.087 nan 8.380 nan 0.000 0.451 219 A N 2.881 125.692 122.820 -0.015 0.000 2.511 219 A HA 0.217 4.537 4.320 -0.000 0.000 0.242 219 A C -1.765 175.801 177.584 -0.031 0.000 1.069 219 A CA -0.781 51.242 52.037 -0.024 0.000 0.763 219 A CB -0.080 18.904 19.000 -0.028 0.000 1.001 219 A HN 0.053 nan 8.150 nan 0.000 0.498 220 P HA 0.258 nan 4.420 nan 0.000 0.274 220 P C -2.799 174.471 177.300 -0.051 0.000 1.246 220 P CA -1.477 61.600 63.100 -0.039 0.000 0.795 220 P CB 0.024 31.702 31.700 -0.037 0.000 1.006 221 P HA 0.074 nan 4.420 nan 0.000 0.271 221 P C 0.793 178.048 177.300 -0.075 0.000 1.220 221 P CA 0.837 63.900 63.100 -0.062 0.000 0.768 221 P CB 0.243 31.910 31.700 -0.055 0.000 0.848 222 G N 3.457 112.199 108.800 -0.097 0.000 2.352 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G C 1.076 175.880 174.900 -0.161 0.000 1.004 222 G CA 0.140 45.169 45.100 -0.118 0.000 0.648 222 G HN 0.602 nan 8.290 nan 0.000 0.491 223 R N 0.721 121.139 120.500 -0.137 0.000 2.394 223 R HA 0.279 4.619 4.340 -0.000 0.000 0.220 223 R C 0.906 177.116 176.300 -0.149 0.000 0.887 223 R CA 0.308 56.317 56.100 -0.151 0.000 1.034 223 R CB 0.119 30.362 30.300 -0.095 0.000 1.179 223 R HN 0.143 nan 8.270 nan 0.000 0.561 224 K N 2.353 122.684 120.400 -0.116 0.000 2.171 224 K HA 0.121 4.441 4.320 -0.000 0.000 0.274 224 K C -0.847 175.687 176.600 -0.110 0.000 1.110 224 K CA -0.187 56.047 56.287 -0.088 0.000 0.952 224 K CB 0.415 32.881 32.500 -0.056 0.000 1.309 224 K HN 0.083 nan 8.250 nan 0.000 0.414 225 V N -0.139 119.688 119.914 -0.145 0.000 3.159 225 V HA 0.886 5.006 4.120 -0.000 0.000 0.308 225 V C 0.243 176.284 176.094 -0.089 0.000 1.190 225 V CA 0.036 62.237 62.300 -0.166 0.000 1.037 225 V CB 1.107 32.699 31.823 -0.385 0.000 1.060 225 V HN 0.844 nan 8.190 nan 0.000 0.437 226 G N 1.486 110.291 108.800 0.009 0.000 2.496 226 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.243 226 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.243 226 G C -0.755 174.222 174.900 0.129 0.000 1.176 226 G CA 0.289 45.507 45.100 0.196 0.000 0.940 226 G HN 1.186 nan 8.290 nan 0.000 0.573 227 D N 1.708 122.188 120.400 0.133 0.000 2.468 227 D HA 0.418 5.057 4.640 -0.000 0.000 0.218 227 D C 0.770 177.106 176.300 0.060 0.000 1.155 227 D CA -0.038 54.013 54.000 0.085 0.000 0.924 227 D CB 0.252 41.100 40.800 0.079 0.000 1.029 227 D HN 0.522 nan 8.370 nan 0.000 0.515 228 I N 1.529 122.125 120.570 0.043 0.000 2.664 228 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 228 I C 1.277 177.409 176.117 0.025 0.000 1.154 228 I CA -0.043 61.274 61.300 0.028 0.000 1.402 228 I CB 0.177 38.188 38.000 0.019 0.000 1.395 228 I HN 0.422 nan 8.210 nan 0.000 0.545 229 A N 4.590 127.423 122.820 0.022 0.000 2.715 229 A HA -0.214 4.106 4.320 -0.000 0.000 0.301 229 A C 0.943 178.540 177.584 0.022 0.000 1.515 229 A CA 0.812 52.860 52.037 0.019 0.000 0.816 229 A CB -2.163 16.846 19.000 0.014 0.000 1.004 229 A HN 0.951 nan 8.150 nan 0.000 0.483 230 S N -1.043 114.673 115.700 0.027 0.000 2.563 230 S HA 0.231 4.701 4.470 -0.000 0.000 0.294 230 S C 0.843 175.456 174.600 0.021 0.000 1.279 230 S CA 0.463 58.679 58.200 0.027 0.000 1.069 230 S CB 0.791 64.010 63.200 0.032 0.000 0.828 230 S HN 0.551 nan 8.310 nan 0.000 0.497 231 K N 2.114 122.526 120.400 0.019 0.000 2.365 231 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 231 K C 0.847 177.456 176.600 0.015 0.000 1.042 231 K CA 0.633 56.929 56.287 0.015 0.000 0.987 231 K CB -0.118 32.390 32.500 0.014 0.000 0.779 231 K HN 0.889 nan 8.250 nan 0.000 0.484 232 R N -1.111 119.400 120.500 0.018 0.000 2.780 232 R HA 0.250 4.590 4.340 -0.000 0.000 0.280 232 R C -1.335 174.977 176.300 0.021 0.000 1.016 232 R CA -0.918 55.193 56.100 0.017 0.000 0.854 232 R CB 0.738 31.047 30.300 0.015 0.000 1.293 232 R HN -0.023 nan 8.270 nan 0.000 0.483 233 T N -2.492 112.074 114.554 0.020 0.000 2.787 233 T HA 0.808 5.158 4.350 -0.000 0.000 0.297 233 T C 0.542 175.253 174.700 0.019 0.000 1.221 233 T CA -0.243 61.870 62.100 0.022 0.000 1.006 233 T CB 1.305 70.188 68.868 0.024 0.000 1.328 233 T HN 1.770 nan 8.240 nan 0.000 0.509 234 G N 0.769 109.581 108.800 0.020 0.000 2.693 234 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 234 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 234 G C 0.094 175.004 174.900 0.017 0.000 1.354 234 G CA 0.127 45.237 45.100 0.017 0.000 0.873 234 G HN 0.940 nan 8.290 nan 0.000 0.562 235 R N 0.086 120.595 120.500 0.014 0.000 2.453 235 R HA 0.313 4.653 4.340 -0.000 0.000 0.233 235 R C 1.768 178.075 176.300 0.012 0.000 0.895 235 R CA 0.368 56.477 56.100 0.014 0.000 1.028 235 R CB 0.516 30.824 30.300 0.014 0.000 1.255 235 R HN 0.901 nan 8.270 nan 0.000 0.571 236 G N 0.798 109.604 108.800 0.011 0.000 2.647 236 G HA2 0.338 4.298 3.960 -0.000 0.000 0.271 236 G HA3 0.338 4.298 3.960 -0.000 0.000 0.271 236 G C 0.394 175.299 174.900 0.009 0.000 1.300 236 G CA 0.357 45.462 45.100 0.009 0.000 0.997 236 G HN 0.361 nan 8.290 nan 0.000 0.533 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925