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 3cc7_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 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N 0.024 120.517 120.500 -0.011 0.000 2.720 2 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 2 R C 0.083 176.373 176.300 -0.016 0.000 0.991 2 R CA -0.988 55.107 56.100 -0.008 0.000 1.010 2 R CB 1.285 31.587 30.300 0.003 0.000 1.141 2 R HN 0.398 nan 8.270 nan 0.000 0.494 3 R N 2.407 122.897 120.500 -0.017 0.000 2.570 3 R HA 0.074 4.414 4.340 -0.000 0.000 0.277 3 R C 0.695 176.984 176.300 -0.019 0.000 1.039 3 R CA 0.042 56.125 56.100 -0.029 0.000 1.065 3 R CB -0.231 30.050 30.300 -0.031 0.000 0.964 3 R HN 0.606 nan 8.270 nan 0.000 0.428 4 I N -1.063 119.488 120.570 -0.031 0.000 3.079 4 I HA -0.020 4.150 4.170 -0.000 0.000 0.295 4 I C 1.592 177.711 176.117 0.003 0.000 1.094 4 I CA -0.531 60.771 61.300 0.003 0.000 1.295 4 I CB 0.505 38.497 38.000 -0.013 0.000 1.443 4 I HN 0.554 nan 8.210 nan 0.000 0.607 5 Q N 2.046 121.873 119.800 0.044 0.000 2.135 5 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 5 Q C 1.964 177.932 176.000 -0.054 0.000 0.981 5 Q CA 2.164 57.992 55.803 0.042 0.000 0.856 5 Q CB -0.363 28.433 28.738 0.096 0.000 0.902 5 Q HN 1.058 nan 8.270 nan 0.000 0.425 6 G N 0.025 108.799 108.800 -0.043 0.000 2.470 6 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 6 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 6 G C 1.122 175.934 174.900 -0.148 0.000 1.121 6 G CA 0.551 45.599 45.100 -0.088 0.000 0.766 6 G HN 0.406 nan 8.290 nan 0.000 0.553 7 Q N -0.597 119.123 119.800 -0.133 0.000 2.163 7 Q HA 0.074 4.414 4.340 -0.000 0.000 0.198 7 Q C 2.793 178.676 176.000 -0.196 0.000 0.954 7 Q CA 0.374 56.095 55.803 -0.136 0.000 0.851 7 Q CB 0.019 28.704 28.738 -0.090 0.000 0.928 7 Q HN 0.189 nan 8.270 nan 0.000 0.459 8 R N 0.802 121.163 120.500 -0.232 0.000 2.096 8 R HA -0.038 4.301 4.340 -0.000 0.000 0.235 8 R C 2.046 177.911 176.300 -0.724 0.000 1.127 8 R CA 1.118 57.039 56.100 -0.298 0.000 0.968 8 R CB -0.225 30.009 30.300 -0.111 0.000 0.861 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 R N -0.800 119.075 120.500 -1.042 0.000 2.115 9 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 9 R C 2.225 178.220 176.300 -0.509 0.000 1.133 9 R CA 1.797 57.198 56.100 -1.165 0.000 0.935 9 R CB -0.923 29.035 30.300 -0.570 0.000 0.853 9 R HN 0.431 nan 8.270 nan 0.000 0.433 10 G N 0.515 109.136 108.800 -0.299 0.000 2.516 10 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 10 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 10 G C 1.242 176.075 174.900 -0.112 0.000 1.107 10 G CA 0.458 45.464 45.100 -0.156 0.000 0.747 10 G HN 0.335 nan 8.290 nan 0.000 0.567 11 R N -0.088 120.333 120.500 -0.131 0.000 2.280 11 R HA 0.105 4.445 4.340 -0.000 0.000 0.207 11 R C 1.835 178.130 176.300 -0.010 0.000 1.043 11 R CA 0.420 56.486 56.100 -0.056 0.000 1.006 11 R CB -0.150 30.126 30.300 -0.039 0.000 0.885 11 R HN 0.351 nan 8.270 nan 0.000 0.467 12 G N 2.182 110.980 108.800 -0.003 0.000 2.273 12 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 12 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 12 G C 0.288 175.251 174.900 0.105 0.000 1.047 12 G CA 0.623 45.758 45.100 0.058 0.000 0.869 12 G HN 0.464 nan 8.290 nan 0.000 0.502 13 T N -2.820 111.843 114.554 0.183 0.000 2.828 13 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 13 T C 1.633 176.417 174.700 0.140 0.000 1.019 13 T CA 0.694 62.892 62.100 0.163 0.000 1.031 13 T CB 1.668 70.652 68.868 0.193 0.000 1.001 13 T HN 0.781 nan 8.240 nan 0.000 0.531 14 S N 0.841 116.576 115.700 0.059 0.000 2.378 14 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 14 S C 2.090 176.672 174.600 -0.029 0.000 1.052 14 S CA 2.369 60.576 58.200 0.012 0.000 1.084 14 S CB -1.450 61.742 63.200 -0.012 0.000 0.950 14 S HN 0.867 nan 8.310 nan 0.000 0.440 15 T N 0.620 115.110 114.554 -0.106 0.000 2.778 15 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 15 T C 1.148 175.598 174.700 -0.416 0.000 1.050 15 T CA 1.711 63.623 62.100 -0.314 0.000 1.137 15 T CB -0.430 68.121 68.868 -0.530 0.000 0.860 15 T HN 0.549 nan 8.240 nan 0.000 0.468 16 F N 0.330 120.284 119.950 0.007 0.000 2.746 16 F HA 0.299 4.826 4.527 -0.000 0.000 0.297 16 F C 1.472 177.276 175.800 0.008 0.000 1.113 16 F CA -0.329 57.677 58.000 0.011 0.000 1.367 16 F CB 0.100 39.106 39.000 0.009 0.000 1.111 16 F HN -0.205 nan 8.300 nan 0.000 0.590 17 R N 0.675 121.251 120.500 0.126 0.000 2.577 17 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 17 R C -0.030 176.283 176.300 0.022 0.000 1.084 17 R CA -0.367 55.775 56.100 0.070 0.000 1.163 17 R CB 0.622 30.948 30.300 0.043 0.000 1.100 17 R HN 0.046 nan 8.270 nan 0.000 0.547 18 A N 2.426 125.238 122.820 -0.014 0.000 2.310 18 A HA 0.342 4.662 4.320 -0.000 0.000 0.299 18 A C -1.994 175.451 177.584 -0.232 0.000 1.147 18 A CA -1.629 50.352 52.037 -0.092 0.000 0.818 18 A CB 0.392 19.357 19.000 -0.058 0.000 1.096 18 A HN 0.517 nan 8.150 nan 0.000 0.495 19 P HA 0.059 nan 4.420 nan 0.000 0.231 19 P C 0.585 177.438 177.300 -0.744 0.000 1.756 19 P CA 0.169 63.059 63.100 -0.350 0.000 0.990 19 P CB -0.075 31.455 31.700 -0.283 0.000 1.973 20 S N 1.532 116.888 115.700 -0.574 0.000 2.380 20 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 20 S C 1.818 176.265 174.600 -0.255 0.000 1.043 20 S CA 1.700 59.593 58.200 -0.512 0.000 1.038 20 S CB -1.104 61.999 63.200 -0.161 0.000 0.872 20 S HN 0.644 nan 8.310 nan 0.000 0.456 21 H N 0.844 119.821 119.070 -0.154 0.000 2.518 21 H HA 0.076 4.632 4.556 -0.000 0.000 0.292 21 H C 1.587 176.904 175.328 -0.019 0.000 1.068 21 H CA 1.055 57.068 56.048 -0.059 0.000 1.275 21 H CB -0.331 29.402 29.762 -0.047 0.000 1.375 21 H HN 0.357 nan 8.280 nan 0.000 0.563 22 R N -0.324 119.833 120.500 -0.572 0.000 2.312 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.205 22 R C -0.070 176.274 176.300 0.073 0.000 0.904 22 R CA -0.240 55.695 56.100 -0.276 0.000 1.052 22 R CB 0.408 30.499 30.300 -0.349 0.000 1.014 22 R HN 0.327 nan 8.270 nan 0.000 0.503 23 Y N 0.903 121.134 120.300 -0.114 0.000 2.346 23 Y HA 0.023 4.573 4.550 -0.000 0.000 0.330 23 Y C 1.452 177.328 175.900 -0.039 0.000 1.178 23 Y CA -0.519 57.542 58.100 -0.064 0.000 1.331 23 Y CB 1.217 39.647 38.460 -0.050 0.000 1.253 23 Y HN -0.126 nan 8.280 nan 0.000 0.529 24 K N 2.315 122.763 120.400 0.080 0.000 2.017 24 K HA 0.199 4.519 4.320 -0.000 0.000 0.207 24 K C -0.065 176.550 176.600 0.025 0.000 1.035 24 K CA 0.822 57.128 56.287 0.032 0.000 0.947 24 K CB 0.116 32.611 32.500 -0.008 0.000 0.749 24 K HN 0.623 nan 8.250 nan 0.000 0.443 25 A N 1.062 123.878 122.820 -0.007 0.000 2.549 25 A HA 0.233 4.553 4.320 -0.000 0.000 0.297 25 A C -1.736 175.835 177.584 -0.021 0.000 1.061 25 A CA -0.670 51.365 52.037 -0.003 0.000 0.690 25 A CB 1.574 20.572 19.000 -0.002 0.000 1.287 25 A HN 0.178 nan 8.150 nan 0.000 0.402 26 D N 2.207 122.602 120.400 -0.008 0.000 2.619 26 D HA 0.301 4.941 4.640 -0.000 0.000 0.224 26 D C -0.064 176.213 176.300 -0.039 0.000 1.133 26 D CA -0.119 53.868 54.000 -0.022 0.000 1.017 26 D CB -0.692 40.104 40.800 -0.007 0.000 1.077 26 D HN 0.425 nan 8.370 nan 0.000 0.503 27 L N 2.562 123.754 121.223 -0.053 0.000 2.921 27 L HA -0.019 4.321 4.340 -0.000 0.000 0.299 27 L C 0.719 177.533 176.870 -0.094 0.000 1.120 27 L CA 0.727 55.533 54.840 -0.056 0.000 1.158 27 L CB -0.569 41.451 42.059 -0.065 0.000 1.518 27 L HN 0.234 nan 8.230 nan 0.000 0.433 28 E N 0.995 121.150 120.200 -0.076 0.000 2.299 28 E HA 0.383 4.732 4.350 -0.000 0.000 0.265 28 E C -0.619 175.951 176.600 -0.051 0.000 0.911 28 E CA -1.161 55.163 56.400 -0.126 0.000 0.789 28 E CB 1.425 31.074 29.700 -0.085 0.000 1.246 28 E HN 0.319 nan 8.360 nan 0.000 0.427 29 H N 1.763 120.822 119.070 -0.018 0.000 3.004 29 H HA 0.032 4.588 4.556 -0.000 0.000 0.316 29 H C 0.173 175.475 175.328 -0.043 0.000 1.014 29 H CA 0.401 56.439 56.048 -0.017 0.000 1.454 29 H CB 0.222 29.975 29.762 -0.016 0.000 1.472 29 H HN 0.210 nan 8.280 nan 0.000 0.571 30 R N 2.837 123.375 120.500 0.063 0.000 2.570 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.277 30 R C -0.133 176.118 176.300 -0.081 0.000 1.039 30 R CA -0.031 56.015 56.100 -0.090 0.000 1.065 30 R CB 0.458 30.571 30.300 -0.311 0.000 0.964 30 R HN 0.563 nan 8.270 nan 0.000 0.428 31 K N 2.364 122.712 120.400 -0.087 0.000 2.276 31 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 31 K C -0.833 175.713 176.600 -0.090 0.000 1.044 31 K CA -0.398 55.850 56.287 -0.065 0.000 0.944 31 K CB 1.552 34.024 32.500 -0.047 0.000 1.012 31 K HN 0.207 nan 8.250 nan 0.000 0.472 32 V N 3.403 123.277 119.914 -0.067 0.000 2.588 32 V HA 0.052 4.172 4.120 -0.000 0.000 0.304 32 V C 0.476 176.546 176.094 -0.040 0.000 1.042 32 V CA -0.720 61.542 62.300 -0.064 0.000 0.877 32 V CB 1.627 33.413 31.823 -0.062 0.000 0.996 32 V HN 0.749 nan 8.190 nan 0.000 0.425 33 E N 1.871 122.051 120.200 -0.035 0.000 2.021 33 E HA -0.087 4.263 4.350 -0.000 0.000 0.200 33 E C 0.638 177.228 176.600 -0.018 0.000 1.015 33 E CA 1.871 58.257 56.400 -0.023 0.000 0.824 33 E CB 0.129 29.817 29.700 -0.020 0.000 0.762 33 E HN 0.804 nan 8.360 nan 0.000 0.454 34 D N -5.072 115.318 120.400 -0.017 0.000 2.871 34 D HA 0.210 4.850 4.640 -0.000 0.000 0.330 34 D C 0.286 176.580 176.300 -0.010 0.000 1.364 34 D CA 0.252 54.244 54.000 -0.012 0.000 0.759 34 D CB 0.510 41.305 40.800 -0.009 0.000 1.325 34 D HN 0.293 nan 8.370 nan 0.000 0.452 35 G N 1.192 109.988 108.800 -0.007 0.000 2.328 35 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.256 35 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.256 35 G C 0.631 175.528 174.900 -0.004 0.000 1.014 35 G CA 1.879 46.976 45.100 -0.005 0.000 0.620 35 G HN 1.298 nan 8.290 nan 0.000 0.530 36 D N -2.435 117.961 120.400 -0.006 0.000 2.136 36 D HA -0.259 4.381 4.640 -0.000 0.000 0.181 36 D C 0.981 177.283 176.300 0.004 0.000 1.459 36 D CA 2.342 56.340 54.000 -0.004 0.000 1.512 36 D CB -2.055 38.744 40.800 -0.001 0.000 1.370 36 D HN 1.923 nan 8.370 nan 0.000 0.544 37 V N -0.303 119.615 119.914 0.006 0.000 2.726 37 V HA 0.272 4.392 4.120 -0.000 0.000 0.251 37 V C 0.399 176.506 176.094 0.023 0.000 0.966 37 V CA 0.391 62.700 62.300 0.015 0.000 1.185 37 V CB -0.785 31.044 31.823 0.011 0.000 1.006 37 V HN 0.387 nan 8.190 nan 0.000 0.473 38 I N 3.433 124.030 120.570 0.044 0.000 2.731 38 I HA 0.759 4.929 4.170 -0.000 0.000 0.286 38 I C -0.204 176.009 176.117 0.161 0.000 1.421 38 I CA -0.026 61.325 61.300 0.084 0.000 1.071 38 I CB 1.608 39.620 38.000 0.019 0.000 1.375 38 I HN 0.818 nan 8.210 nan 0.000 0.425 39 A N 4.236 127.187 122.820 0.218 0.000 2.566 39 A HA 1.055 5.375 4.320 -0.000 0.000 0.292 39 A C -0.591 177.084 177.584 0.152 0.000 1.112 39 A CA -0.183 51.963 52.037 0.182 0.000 0.707 39 A CB 2.209 21.252 19.000 0.072 0.000 1.302 39 A HN 0.940 nan 8.150 nan 0.000 0.409 40 G N -0.800 107.920 108.800 -0.134 0.000 2.692 40 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 40 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 40 G C -1.160 173.550 174.900 -0.317 0.000 1.423 40 G CA -0.329 44.504 45.100 -0.445 0.000 0.843 40 G HN 0.773 nan 8.290 nan 0.000 0.486 41 T N 0.629 115.019 114.554 -0.273 0.000 2.794 41 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 41 T C 0.237 174.833 174.700 -0.174 0.000 0.987 41 T CA -0.314 61.684 62.100 -0.171 0.000 0.993 41 T CB 1.696 70.501 68.868 -0.105 0.000 0.939 41 T HN 0.418 nan 8.240 nan 0.000 0.449 42 V N 4.701 124.537 119.914 -0.129 0.000 2.425 42 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 42 V C 1.322 177.371 176.094 -0.074 0.000 1.017 42 V CA 0.220 62.459 62.300 -0.101 0.000 1.062 42 V CB 0.502 32.283 31.823 -0.070 0.000 0.997 42 V HN 0.845 nan 8.190 nan 0.000 0.476 43 V N 3.252 123.124 119.914 -0.069 0.000 2.725 43 V HA 0.130 4.250 4.120 -0.000 0.000 0.247 43 V C 0.544 176.620 176.094 -0.030 0.000 1.058 43 V CA 1.305 63.577 62.300 -0.046 0.000 1.080 43 V CB 0.024 31.822 31.823 -0.042 0.000 0.713 43 V HN 1.018 nan 8.190 nan 0.000 0.465 44 D N -2.181 118.202 120.400 -0.028 0.000 2.725 44 D HA 0.359 4.999 4.640 -0.000 0.000 0.292 44 D C -1.881 174.410 176.300 -0.015 0.000 1.288 44 D CA -0.430 53.560 54.000 -0.017 0.000 0.784 44 D CB 1.617 42.411 40.800 -0.010 0.000 1.308 44 D HN -0.183 nan 8.370 nan 0.000 0.429 45 I N 1.888 122.454 120.570 -0.007 0.000 2.447 45 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 45 I C -0.110 176.012 176.117 0.009 0.000 1.023 45 I CA -0.421 60.877 61.300 -0.003 0.000 1.083 45 I CB 1.308 39.307 38.000 -0.002 0.000 1.245 45 I HN 0.377 nan 8.210 nan 0.000 0.434 46 E N 3.016 123.222 120.200 0.010 0.000 2.320 46 E HA 0.366 4.716 4.350 -0.000 0.000 0.264 46 E C -1.104 175.522 176.600 0.043 0.000 0.923 46 E CA -0.919 55.499 56.400 0.030 0.000 0.796 46 E CB 2.472 32.183 29.700 0.019 0.000 1.262 46 E HN 0.510 nan 8.360 nan 0.000 0.428 47 H N 0.660 119.716 119.070 -0.023 0.000 2.580 47 H HA 0.149 4.705 4.556 -0.000 0.000 0.322 47 H C -1.118 174.187 175.328 -0.039 0.000 1.082 47 H CA -0.329 55.701 56.048 -0.029 0.000 1.383 47 H CB 0.863 30.610 29.762 -0.025 0.000 1.450 47 H HN 0.221 nan 8.280 nan 0.000 0.505 48 D N 5.565 125.590 120.400 -0.625 0.000 2.412 48 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 48 D C -1.856 174.048 176.300 -0.660 0.000 1.093 48 D CA -2.655 51.057 54.000 -0.480 0.000 0.850 48 D CB 1.653 42.260 40.800 -0.322 0.000 1.046 48 D HN 0.418 nan 8.370 nan 0.000 0.507 49 P HA -0.084 nan 4.420 nan 0.000 0.218 49 P C 0.780 177.915 177.300 -0.276 0.000 1.148 49 P CA 0.981 63.991 63.100 -0.150 0.000 0.822 49 P CB 0.305 32.029 31.700 0.040 0.000 0.784 50 A N -0.613 121.837 122.820 -0.617 0.000 2.067 50 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 50 A C 1.900 179.259 177.584 -0.375 0.000 1.156 50 A CA 0.960 52.497 52.037 -0.833 0.000 0.683 50 A CB -0.446 17.778 19.000 -1.293 0.000 0.808 50 A HN 0.126 nan 8.150 nan 0.000 0.455 51 R N -1.439 118.881 120.500 -0.301 0.000 2.531 51 R HA 0.237 4.577 4.340 -0.000 0.000 0.316 51 R C -0.014 176.203 176.300 -0.139 0.000 0.955 51 R CA 0.484 56.472 56.100 -0.185 0.000 1.120 51 R CB 0.411 30.610 30.300 -0.168 0.000 1.361 51 R HN 0.237 nan 8.270 nan 0.000 0.534 52 S N 0.619 116.217 115.700 -0.170 0.000 3.631 52 S HA -0.196 4.274 4.470 -0.000 0.000 0.366 52 S C -0.314 174.253 174.600 -0.055 0.000 0.993 52 S CA 0.748 58.919 58.200 -0.048 0.000 1.167 52 S CB -1.060 62.165 63.200 0.042 0.000 0.909 52 S HN 0.656 nan 8.310 nan 0.000 0.478 53 A N 0.563 123.286 122.820 -0.163 0.000 2.612 53 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 53 A C -2.989 174.523 177.584 -0.120 0.000 1.075 53 A CA -1.509 50.475 52.037 -0.087 0.000 0.680 53 A CB 1.289 20.244 19.000 -0.074 0.000 1.279 53 A HN 0.134 nan 8.150 nan 0.000 0.411 54 P HA 0.442 nan 4.420 nan 0.000 0.272 54 P C -0.758 176.511 177.300 -0.051 0.000 1.223 54 P CA -0.004 63.077 63.100 -0.032 0.000 0.784 54 P CB 1.264 32.962 31.700 -0.003 0.000 0.923 55 V N 1.173 121.062 119.914 -0.042 0.000 2.808 55 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 55 V C -0.279 175.803 176.094 -0.020 0.000 1.099 55 V CA -0.876 61.401 62.300 -0.039 0.000 0.920 55 V CB 2.097 33.883 31.823 -0.061 0.000 1.014 55 V HN 0.765 nan 8.190 nan 0.000 0.425 56 A N 3.793 126.605 122.820 -0.014 0.000 2.289 56 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 56 A C 0.303 177.879 177.584 -0.013 0.000 1.208 56 A CA 0.066 52.094 52.037 -0.015 0.000 0.845 56 A CB 0.901 19.891 19.000 -0.018 0.000 1.125 56 A HN 1.463 nan 8.150 nan 0.000 0.517 57 A N 2.668 125.477 122.820 -0.018 0.000 2.309 57 A HA 0.569 4.889 4.320 -0.000 0.000 0.290 57 A C -0.307 177.247 177.584 -0.050 0.000 1.206 57 A CA -0.228 51.799 52.037 -0.017 0.000 0.850 57 A CB 0.057 19.050 19.000 -0.012 0.000 1.118 57 A HN 0.998 nan 8.150 nan 0.000 0.523 58 V N 3.017 122.892 119.914 -0.065 0.000 2.540 58 V HA 0.369 4.489 4.120 -0.000 0.000 0.302 58 V C -0.049 175.911 176.094 -0.224 0.000 1.035 58 V CA -0.588 61.593 62.300 -0.198 0.000 0.873 58 V CB 1.717 33.346 31.823 -0.324 0.000 0.992 58 V HN 0.988 nan 8.190 nan 0.000 0.428 59 E N 3.399 123.448 120.200 -0.252 0.000 2.133 59 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 59 E C -1.308 175.144 176.600 -0.246 0.000 0.930 59 E CA -0.477 55.840 56.400 -0.140 0.000 0.770 59 E CB 0.968 30.632 29.700 -0.060 0.000 1.104 59 E HN 0.497 nan 8.360 nan 0.000 0.403 60 F N 1.963 121.916 119.950 0.004 0.000 2.368 60 F HA 0.178 4.705 4.527 -0.000 0.000 0.315 60 F C 1.723 177.524 175.800 0.003 0.000 1.145 60 F CA -0.257 57.745 58.000 0.004 0.000 1.095 60 F CB 0.767 39.770 39.000 0.005 0.000 1.286 60 F HN 0.599 nan 8.300 nan 0.000 0.530 61 E N 0.263 120.592 120.200 0.216 0.000 2.118 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 61 E C 1.171 177.829 176.600 0.097 0.000 0.992 61 E CA 1.823 58.292 56.400 0.115 0.000 0.804 61 E CB -0.285 29.473 29.700 0.098 0.000 0.741 61 E HN 0.703 nan 8.360 nan 0.000 0.458 62 D N -1.270 119.197 120.400 0.112 0.000 2.363 62 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 62 D C 1.155 177.496 176.300 0.068 0.000 1.020 62 D CA 0.669 54.709 54.000 0.067 0.000 0.892 62 D CB 0.328 41.150 40.800 0.037 0.000 0.900 62 D HN 0.224 nan 8.370 nan 0.000 0.531 63 G N -0.165 108.692 108.800 0.095 0.000 2.175 63 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 63 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 63 G C -0.215 174.742 174.900 0.096 0.000 0.982 63 G CA -0.029 45.118 45.100 0.078 0.000 0.641 63 G HN 0.442 nan 8.290 nan 0.000 0.527 64 D N 0.489 120.973 120.400 0.139 0.000 2.348 64 D HA 0.462 5.102 4.640 -0.000 0.000 0.253 64 D C 0.587 177.023 176.300 0.226 0.000 1.161 64 D CA -0.111 53.977 54.000 0.147 0.000 0.876 64 D CB 0.754 41.608 40.800 0.090 0.000 1.160 64 D HN 0.270 nan 8.370 nan 0.000 0.459 65 R N 3.264 123.850 120.500 0.143 0.000 2.246 65 R HA 0.403 4.743 4.340 -0.000 0.000 0.332 65 R C -0.913 175.460 176.300 0.121 0.000 0.974 65 R CA -0.431 55.741 56.100 0.121 0.000 0.837 65 R CB 0.400 30.739 30.300 0.064 0.000 1.145 65 R HN 0.344 nan 8.270 nan 0.000 0.467 66 R N 3.691 124.287 120.500 0.160 0.000 2.651 66 R HA 0.433 4.773 4.340 -0.000 0.000 0.278 66 R C -0.793 175.571 176.300 0.107 0.000 1.010 66 R CA -0.893 55.288 56.100 0.135 0.000 0.896 66 R CB 1.923 32.326 30.300 0.172 0.000 1.211 66 R HN 0.384 nan 8.270 nan 0.000 0.456 67 L N 3.094 124.355 121.223 0.063 0.000 2.397 67 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 67 L C -0.049 176.850 176.870 0.048 0.000 1.148 67 L CA -0.081 54.781 54.840 0.037 0.000 0.825 67 L CB 0.657 42.722 42.059 0.010 0.000 1.117 67 L HN 0.469 nan 8.230 nan 0.000 0.456 68 I N 2.868 123.461 120.570 0.039 0.000 2.689 68 I HA 0.190 4.360 4.170 -0.000 0.000 0.299 68 I C -0.606 175.522 176.117 0.019 0.000 1.059 68 I CA -1.008 60.323 61.300 0.052 0.000 1.055 68 I CB 2.493 40.546 38.000 0.088 0.000 1.243 68 I HN 0.333 nan 8.210 nan 0.000 0.425 69 L N 7.029 128.262 121.223 0.016 0.000 2.536 69 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 69 L C 0.164 177.042 176.870 0.015 0.000 1.147 69 L CA -0.060 54.777 54.840 -0.004 0.000 0.936 69 L CB -0.372 41.675 42.059 -0.020 0.000 1.279 69 L HN 0.551 nan 8.230 nan 0.000 0.461 70 A N 7.565 130.385 122.820 0.001 0.000 2.454 70 A HA 0.619 4.939 4.320 -0.000 0.000 0.260 70 A C -2.265 175.322 177.584 0.005 0.000 1.106 70 A CA -0.934 51.106 52.037 0.005 0.000 0.780 70 A CB -0.450 18.547 19.000 -0.005 0.000 1.044 70 A HN 0.696 nan 8.150 nan 0.000 0.498 71 P HA 0.245 nan 4.420 nan 0.000 0.282 71 P C -0.179 177.124 177.300 0.005 0.000 1.287 71 P CA -0.665 62.442 63.100 0.012 0.000 0.792 71 P CB 0.519 32.231 31.700 0.019 0.000 1.163 72 E N -0.276 119.926 120.200 0.004 0.000 2.366 72 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 72 E C 0.582 177.182 176.600 0.000 0.000 1.051 72 E CA 0.199 56.599 56.400 0.001 0.000 0.884 72 E CB -0.297 29.404 29.700 0.000 0.000 1.006 72 E HN 0.699 nan 8.360 nan 0.000 0.417 73 G N 2.253 111.052 108.800 -0.002 0.000 2.141 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 73 G C -0.109 174.788 174.900 -0.005 0.000 0.982 73 G CA 0.150 45.248 45.100 -0.003 0.000 0.662 73 G HN 0.444 nan 8.290 nan 0.000 0.527 74 V N 0.600 120.510 119.914 -0.006 0.000 2.439 74 V HA 0.790 4.910 4.120 -0.000 0.000 0.282 74 V C 0.935 177.022 176.094 -0.013 0.000 1.039 74 V CA 0.409 62.703 62.300 -0.010 0.000 0.913 74 V CB 1.436 33.253 31.823 -0.009 0.000 0.983 74 V HN 0.851 nan 8.190 nan 0.000 0.460 75 G N 2.757 111.547 108.800 -0.017 0.000 2.658 75 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 75 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 75 G C -0.911 173.974 174.900 -0.024 0.000 1.320 75 G CA -0.768 44.322 45.100 -0.018 0.000 0.933 75 G HN 0.514 nan 8.290 nan 0.000 0.476 76 V N 0.784 120.685 119.914 -0.022 0.000 2.694 76 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 76 V C 1.693 177.770 176.094 -0.028 0.000 1.054 76 V CA 1.969 64.253 62.300 -0.027 0.000 1.161 76 V CB 0.403 32.213 31.823 -0.022 0.000 0.916 76 V HN 2.059 nan 8.190 nan 0.000 0.490 77 G N 3.705 112.484 108.800 -0.036 0.000 2.308 77 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.221 77 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.221 77 G C -0.059 174.818 174.900 -0.038 0.000 1.032 77 G CA 0.012 45.092 45.100 -0.034 0.000 0.623 77 G HN 0.705 nan 8.290 nan 0.000 0.506 78 D N 1.331 121.709 120.400 -0.038 0.000 2.449 78 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 78 D C 0.464 176.733 176.300 -0.052 0.000 1.149 78 D CA 0.454 54.432 54.000 -0.037 0.000 0.878 78 D CB 0.757 41.538 40.800 -0.032 0.000 1.198 78 D HN 0.515 nan 8.370 nan 0.000 0.446 79 E N 1.627 121.800 120.200 -0.044 0.000 2.113 79 E HA 0.310 4.660 4.350 -0.000 0.000 0.273 79 E C -0.902 175.671 176.600 -0.044 0.000 0.924 79 E CA -0.573 55.794 56.400 -0.054 0.000 0.764 79 E CB 0.578 30.256 29.700 -0.036 0.000 1.104 79 E HN 0.329 nan 8.360 nan 0.000 0.406 80 L N 3.385 124.568 121.223 -0.067 0.000 2.344 80 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 80 L C 0.104 176.983 176.870 0.016 0.000 1.035 80 L CA -0.749 54.073 54.840 -0.029 0.000 0.807 80 L CB 1.613 43.648 42.059 -0.040 0.000 1.237 80 L HN 0.527 nan 8.230 nan 0.000 0.442 81 Q N 1.415 121.244 119.800 0.048 0.000 2.394 81 Q HA 0.688 5.028 4.340 -0.000 0.000 0.273 81 Q C -1.510 174.540 176.000 0.084 0.000 1.089 81 Q CA -0.804 55.046 55.803 0.078 0.000 0.812 81 Q CB 3.442 32.206 28.738 0.043 0.000 1.353 81 Q HN 0.318 nan 8.270 nan 0.000 0.438 82 V N 0.791 120.761 119.914 0.093 0.000 2.567 82 V HA 0.886 5.006 4.120 -0.000 0.000 0.298 82 V C -0.154 175.943 176.094 0.004 0.000 1.047 82 V CA -0.382 61.940 62.300 0.037 0.000 0.880 82 V CB 1.553 33.405 31.823 0.047 0.000 1.009 82 V HN 0.964 nan 8.190 nan 0.000 0.429 83 G N 2.511 111.301 108.800 -0.018 0.000 2.336 83 G HA2 0.314 4.274 3.960 -0.000 0.000 0.300 83 G HA3 0.314 4.274 3.960 -0.000 0.000 0.300 83 G C 0.013 174.904 174.900 -0.015 0.000 1.375 83 G CA 0.008 45.097 45.100 -0.018 0.000 0.885 83 G HN 0.470 nan 8.290 nan 0.000 0.599 84 V N 0.182 120.089 119.914 -0.012 0.000 2.392 84 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 84 V C 2.104 178.196 176.094 -0.003 0.000 1.059 84 V CA 2.486 64.782 62.300 -0.007 0.000 1.051 84 V CB -0.290 31.530 31.823 -0.005 0.000 0.658 84 V HN 0.676 nan 8.190 nan 0.000 0.455 85 S N 0.108 115.807 115.700 -0.002 0.000 2.481 85 S HA 0.623 5.093 4.470 -0.000 0.000 0.243 85 S C 0.414 175.016 174.600 0.003 0.000 1.152 85 S CA 0.058 58.258 58.200 0.000 0.000 1.168 85 S CB 0.196 63.396 63.200 0.000 0.000 0.835 85 S HN 0.536 nan 8.310 nan 0.000 0.474 86 A N 1.389 124.211 122.820 0.003 0.000 2.304 86 A HA 0.442 4.762 4.320 -0.000 0.000 0.271 86 A C 0.300 177.888 177.584 0.006 0.000 1.091 86 A CA -0.482 51.559 52.037 0.007 0.000 0.812 86 A CB 0.298 19.302 19.000 0.007 0.000 1.056 86 A HN 0.480 nan 8.150 nan 0.000 0.489 87 E N 0.409 120.614 120.200 0.008 0.000 2.360 87 E HA 0.211 4.561 4.350 -0.000 0.000 0.269 87 E C -0.496 176.109 176.600 0.007 0.000 1.022 87 E CA -0.169 56.235 56.400 0.006 0.000 0.887 87 E CB 0.298 30.002 29.700 0.006 0.000 0.990 87 E HN 0.498 nan 8.360 nan 0.000 0.426 88 I N 4.177 124.752 120.570 0.007 0.000 2.566 88 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 88 I C 0.161 176.284 176.117 0.009 0.000 1.060 88 I CA 0.049 61.355 61.300 0.010 0.000 2.222 88 I CB -0.613 37.394 38.000 0.012 0.000 1.534 88 I HN 0.303 nan 8.210 nan 0.000 0.987 89 A N 4.263 127.088 122.820 0.008 0.000 2.380 89 A HA 0.777 5.097 4.320 -0.000 0.000 0.315 89 A C -2.638 174.952 177.584 0.009 0.000 1.101 89 A CA -1.855 50.186 52.037 0.007 0.000 0.771 89 A CB 0.888 19.890 19.000 0.004 0.000 1.287 89 A HN 0.093 nan 8.150 nan 0.000 0.436 90 P HA 0.306 nan 4.420 nan 0.000 0.264 90 P C 0.984 178.290 177.300 0.010 0.000 1.193 90 P CA 2.060 65.166 63.100 0.010 0.000 0.763 90 P CB 0.728 32.432 31.700 0.007 0.000 0.810 91 G N 2.125 110.934 108.800 0.016 0.000 2.238 91 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 91 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 91 G C 0.264 175.179 174.900 0.024 0.000 0.996 91 G CA -0.491 44.620 45.100 0.018 0.000 0.632 91 G HN 0.507 nan 8.290 nan 0.000 0.503 92 N N 1.033 119.743 118.700 0.018 0.000 2.524 92 N HA 0.617 5.357 4.740 -0.000 0.000 0.283 92 N C -0.396 175.114 175.510 -0.001 0.000 1.142 92 N CA 0.381 53.440 53.050 0.016 0.000 0.984 92 N CB 1.308 39.802 38.487 0.012 0.000 1.155 92 N HN 0.153 nan 8.380 nan 0.000 0.467 93 T N 2.065 116.604 114.554 -0.025 0.000 2.809 93 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 93 T C -0.357 174.281 174.700 -0.103 0.000 0.992 93 T CA -0.662 61.374 62.100 -0.107 0.000 0.957 93 T CB 0.188 68.917 68.868 -0.231 0.000 0.942 93 T HN 0.391 nan 8.240 nan 0.000 0.439 94 L N 1.161 122.330 121.223 -0.089 0.000 2.540 94 L HA 0.783 5.123 4.340 -0.000 0.000 0.256 94 L C -2.967 173.879 176.870 -0.039 0.000 1.001 94 L CA -2.947 51.860 54.840 -0.055 0.000 0.843 94 L CB 1.687 43.734 42.059 -0.019 0.000 1.436 94 L HN 0.225 nan 8.230 nan 0.000 0.410 95 P HA 0.048 nan 4.420 nan 0.000 0.267 95 P C 0.851 178.172 177.300 0.036 0.000 1.201 95 P CA -0.087 63.017 63.100 0.007 0.000 0.775 95 P CB 1.025 32.734 31.700 0.015 0.000 0.854 96 L N 1.439 122.687 121.223 0.040 0.000 2.261 96 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 96 L C 2.547 179.497 176.870 0.133 0.000 1.114 96 L CA 1.794 56.659 54.840 0.042 0.000 0.777 96 L CB -0.870 41.187 42.059 -0.003 0.000 0.910 96 L HN 0.429 nan 8.230 nan 0.000 0.440 97 A N -0.103 122.810 122.820 0.155 0.000 1.873 97 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 97 A C 2.087 179.792 177.584 0.200 0.000 1.186 97 A CA 1.339 53.522 52.037 0.244 0.000 0.616 97 A CB -0.232 18.837 19.000 0.116 0.000 0.823 97 A HN 0.362 nan 8.150 nan 0.000 0.442 98 E N 0.075 120.337 120.200 0.104 0.000 2.482 98 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 98 E C 0.100 176.743 176.600 0.071 0.000 1.047 98 E CA 0.123 56.552 56.400 0.049 0.000 0.869 98 E CB -0.162 29.552 29.700 0.023 0.000 0.836 98 E HN 0.492 nan 8.360 nan 0.000 0.520 99 I N 4.629 125.281 120.570 0.137 0.000 2.352 99 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 99 I C -2.108 174.135 176.117 0.209 0.000 1.036 99 I CA -2.432 58.941 61.300 0.121 0.000 1.336 99 I CB 0.415 38.463 38.000 0.081 0.000 1.407 99 I HN -0.262 nan 8.210 nan 0.000 0.497 100 P HA 0.091 nan 4.420 nan 0.000 0.268 100 P C -0.136 177.260 177.300 0.160 0.000 1.205 100 P CA -0.159 63.028 63.100 0.146 0.000 0.771 100 P CB 0.794 32.530 31.700 0.060 0.000 0.858 101 E N 0.941 121.260 120.200 0.198 0.000 2.442 101 E HA 0.177 4.527 4.350 -0.000 0.000 0.260 101 E C 1.310 177.942 176.600 0.053 0.000 1.148 101 E CA 0.564 57.027 56.400 0.104 0.000 0.976 101 E CB -0.296 29.476 29.700 0.120 0.000 0.967 101 E HN 0.770 nan 8.360 nan 0.000 0.454 102 G N -0.006 108.809 108.800 0.025 0.000 2.189 102 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 102 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 102 G C 0.160 175.069 174.900 0.015 0.000 0.975 102 G CA 0.387 45.497 45.100 0.017 0.000 0.644 102 G HN 0.322 nan 8.290 nan 0.000 0.537 103 V N 1.638 121.564 119.914 0.020 0.000 2.407 103 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 103 V C -1.703 174.399 176.094 0.014 0.000 1.037 103 V CA -1.726 60.585 62.300 0.019 0.000 0.900 103 V CB 1.704 33.543 31.823 0.027 0.000 0.983 103 V HN 0.054 nan 8.190 nan 0.000 0.459 104 P HA 0.235 nan 4.420 nan 0.000 0.267 104 P C -0.731 176.580 177.300 0.019 0.000 1.205 104 P CA 0.292 63.399 63.100 0.013 0.000 0.765 104 P CB 0.766 32.473 31.700 0.012 0.000 0.828 105 V N 3.614 123.542 119.914 0.024 0.000 3.040 105 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 105 V C 0.012 176.135 176.094 0.049 0.000 1.115 105 V CA -0.368 61.954 62.300 0.036 0.000 0.998 105 V CB 2.318 34.163 31.823 0.037 0.000 1.042 105 V HN 0.854 nan 8.190 nan 0.000 0.433 106 C N 1.509 120.848 119.300 0.065 0.000 3.171 106 C HA 0.780 5.240 4.460 -0.000 0.000 0.308 106 C C 0.183 175.236 174.990 0.106 0.000 1.334 106 C CA -0.921 58.142 59.018 0.074 0.000 1.473 106 C CB 1.282 29.054 27.740 0.053 0.000 1.866 106 C HN 1.066 nan 8.230 nan 0.000 0.465 107 N N 0.251 119.004 118.700 0.089 0.000 2.727 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 107 N C -0.427 175.167 175.510 0.139 0.000 1.040 107 N CA 0.867 53.955 53.050 0.063 0.000 0.712 107 N CB -1.052 37.459 38.487 0.039 0.000 0.912 107 N HN 0.880 nan 8.380 nan 0.000 0.545 108 V N 0.680 120.688 119.914 0.157 0.000 2.686 108 V HA 0.150 4.270 4.120 -0.000 0.000 0.295 108 V C 1.165 177.332 176.094 0.122 0.000 1.055 108 V CA -0.265 62.156 62.300 0.202 0.000 1.050 108 V CB 1.171 33.157 31.823 0.272 0.000 0.984 108 V HN 0.237 nan 8.190 nan 0.000 0.482 109 E N 1.851 122.129 120.200 0.130 0.000 2.349 109 E HA 0.212 4.562 4.350 -0.000 0.000 0.265 109 E C 0.681 177.316 176.600 0.060 0.000 1.064 109 E CA -0.136 56.282 56.400 0.030 0.000 0.886 109 E CB 1.294 31.043 29.700 0.081 0.000 1.036 109 E HN 0.660 nan 8.360 nan 0.000 0.413 110 S N 1.102 116.761 115.700 -0.069 0.000 2.441 110 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 110 S C 0.564 175.218 174.600 0.089 0.000 1.043 110 S CA 0.167 58.417 58.200 0.083 0.000 0.948 110 S CB 0.394 63.523 63.200 -0.118 0.000 0.810 110 S HN 0.358 nan 8.310 nan 0.000 0.504 111 S N 2.219 117.935 115.700 0.026 0.000 2.672 111 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 111 S C -3.041 171.573 174.600 0.023 0.000 1.145 111 S CA -1.721 56.496 58.200 0.029 0.000 1.013 111 S CB 1.626 64.834 63.200 0.013 0.000 1.017 111 S HN 0.152 nan 8.310 nan 0.000 0.487 112 P HA 0.108 nan 4.420 nan 0.000 0.255 112 P C 0.860 178.173 177.300 0.023 0.000 1.161 112 P CA 1.500 64.619 63.100 0.031 0.000 0.768 112 P CB -0.098 31.618 31.700 0.027 0.000 0.746 113 G N 4.034 112.853 108.800 0.032 0.000 2.195 113 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 113 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 113 G C 0.607 175.514 174.900 0.012 0.000 0.990 113 G CA 0.354 45.468 45.100 0.024 0.000 0.639 113 G HN 0.560 nan 8.290 nan 0.000 0.514 114 D N 0.197 120.597 120.400 -0.001 0.000 2.350 114 D HA 0.340 4.980 4.640 -0.000 0.000 0.216 114 D C 1.985 178.251 176.300 -0.057 0.000 0.968 114 D CA 1.504 55.483 54.000 -0.035 0.000 0.894 114 D CB -0.598 40.166 40.800 -0.060 0.000 0.909 114 D HN 1.711 nan 8.370 nan 0.000 0.520 115 G N -1.258 107.521 108.800 -0.035 0.000 2.175 115 G HA2 0.121 4.081 3.960 -0.000 0.000 0.244 115 G HA3 0.121 4.081 3.960 -0.000 0.000 0.244 115 G C 0.690 175.380 174.900 -0.349 0.000 0.982 115 G CA 0.090 45.122 45.100 -0.113 0.000 0.641 115 G HN 1.404 nan 8.290 nan 0.000 0.527 116 G N -1.224 107.422 108.800 -0.257 0.000 3.225 116 G HA2 0.385 4.345 3.960 -0.000 0.000 0.686 116 G HA3 0.385 4.345 3.960 -0.000 0.000 0.686 116 G C 0.015 174.749 174.900 -0.277 0.000 1.105 116 G CA 0.520 45.434 45.100 -0.309 0.000 0.831 116 G HN 0.747 nan 8.290 nan 0.000 0.578 117 K N 0.853 121.051 120.400 -0.336 0.000 2.606 117 K HA 0.251 4.571 4.320 -0.000 0.000 0.199 117 K C 0.918 177.284 176.600 -0.391 0.000 1.403 117 K CA 0.493 56.490 56.287 -0.483 0.000 1.011 117 K CB 0.143 32.108 32.500 -0.892 0.000 1.623 117 K HN 0.459 nan 8.250 nan 0.000 0.512 118 F N 1.904 121.846 119.950 -0.012 0.000 2.382 118 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 118 F C 0.802 176.599 175.800 -0.005 0.000 1.121 118 F CA -0.525 57.472 58.000 -0.006 0.000 1.183 118 F CB 0.650 39.651 39.000 0.001 0.000 1.207 118 F HN 0.186 nan 8.300 nan 0.000 0.555 119 A N 2.335 125.276 122.820 0.202 0.000 2.060 119 A HA -0.226 4.094 4.320 -0.000 0.000 0.267 119 A C 0.727 178.346 177.584 0.058 0.000 1.378 119 A CA 0.648 52.748 52.037 0.104 0.000 0.733 119 A CB -1.341 17.716 19.000 0.096 0.000 1.188 119 A HN 0.950 nan 8.150 nan 0.000 0.311 120 R N -0.099 120.420 120.500 0.032 0.000 2.517 120 R HA 0.402 4.742 4.340 -0.000 0.000 0.265 120 R C 1.013 177.305 176.300 -0.013 0.000 0.921 120 R CA 0.503 56.601 56.100 -0.003 0.000 1.054 120 R CB 0.638 30.919 30.300 -0.032 0.000 1.340 120 R HN 1.087 nan 8.270 nan 0.000 0.551 121 A N 1.101 123.920 122.820 -0.002 0.000 2.272 121 A HA 0.392 4.712 4.320 -0.000 0.000 0.275 121 A C 0.133 177.712 177.584 -0.009 0.000 1.096 121 A CA -0.240 51.791 52.037 -0.010 0.000 0.822 121 A CB 0.453 19.454 19.000 0.002 0.000 1.088 121 A HN 0.130 nan 8.150 nan 0.000 0.495 122 S N -0.164 115.527 115.700 -0.015 0.000 2.575 122 S HA 0.347 4.817 4.470 -0.000 0.000 0.295 122 S C 1.548 176.144 174.600 -0.007 0.000 1.267 122 S CA 1.078 59.270 58.200 -0.014 0.000 1.074 122 S CB -0.069 63.121 63.200 -0.017 0.000 0.829 122 S HN 2.149 nan 8.310 nan 0.000 0.497 123 G N 1.732 110.528 108.800 -0.005 0.000 2.322 123 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 123 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 123 G C 0.476 175.378 174.900 0.003 0.000 0.992 123 G CA 0.522 45.621 45.100 -0.002 0.000 0.624 123 G HN 1.460 nan 8.290 nan 0.000 0.543 124 V N -0.584 119.334 119.914 0.007 0.000 3.503 124 V HA 0.688 4.808 4.120 -0.000 0.000 0.300 124 V C -0.030 176.075 176.094 0.017 0.000 1.099 124 V CA 0.317 62.624 62.300 0.013 0.000 1.117 124 V CB 1.385 33.219 31.823 0.018 0.000 1.122 124 V HN 1.769 nan 8.190 nan 0.000 0.476 125 N N -0.195 118.517 118.700 0.019 0.000 3.043 125 N HA 0.674 5.414 4.740 -0.000 0.000 0.243 125 N C -1.099 174.423 175.510 0.019 0.000 1.347 125 N CA -0.199 52.864 53.050 0.023 0.000 0.896 125 N CB 1.385 39.882 38.487 0.017 0.000 1.501 125 N HN 1.212 nan 8.380 nan 0.000 0.504 126 A N 0.265 123.099 122.820 0.024 0.000 2.325 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.333 126 A C -0.774 176.811 177.584 0.001 0.000 1.155 126 A CA -0.455 51.587 52.037 0.009 0.000 0.814 126 A CB 1.354 20.366 19.000 0.021 0.000 1.206 126 A HN 0.659 nan 8.150 nan 0.000 0.482 127 Q N 0.774 120.566 119.800 -0.014 0.000 2.314 127 Q HA 0.500 4.840 4.340 -0.000 0.000 0.259 127 Q C -1.173 174.810 176.000 -0.028 0.000 0.951 127 Q CA -0.419 55.375 55.803 -0.015 0.000 0.909 127 Q CB 1.268 29.997 28.738 -0.016 0.000 1.236 127 Q HN 0.665 nan 8.270 nan 0.000 0.444 128 L N 5.627 126.833 121.223 -0.029 0.000 2.315 128 L HA 0.228 4.568 4.340 -0.000 0.000 0.283 128 L C -0.611 176.221 176.870 -0.063 0.000 1.089 128 L CA 0.726 55.531 54.840 -0.059 0.000 0.833 128 L CB 0.111 42.133 42.059 -0.061 0.000 1.170 128 L HN 0.945 nan 8.230 nan 0.000 0.442 129 L N 2.646 123.822 121.223 -0.077 0.000 2.379 129 L HA 0.250 4.590 4.340 -0.000 0.000 0.190 129 L C 0.507 177.342 176.870 -0.059 0.000 1.111 129 L CA 0.274 55.081 54.840 -0.055 0.000 0.820 129 L CB -0.216 41.818 42.059 -0.042 0.000 1.046 129 L HN 0.529 nan 8.230 nan 0.000 0.485 130 T N -1.347 113.154 114.554 -0.087 0.000 2.885 130 T HA 0.462 4.811 4.350 -0.000 0.000 0.285 130 T C -1.047 173.573 174.700 -0.133 0.000 1.019 130 T CA -0.437 61.627 62.100 -0.060 0.000 1.010 130 T CB 2.042 70.895 68.868 -0.025 0.000 1.022 130 T HN 0.045 nan 8.240 nan 0.000 0.466 131 H N 0.179 119.250 119.070 0.001 0.000 2.615 131 H HA 0.722 5.278 4.556 -0.000 0.000 0.346 131 H C -0.501 174.828 175.328 0.002 0.000 1.200 131 H CA -0.191 55.858 56.048 0.002 0.000 1.264 131 H CB 1.681 31.445 29.762 0.002 0.000 1.699 131 H HN 0.730 nan 8.280 nan 0.000 0.567 132 D N -1.801 118.703 120.400 0.173 0.000 2.804 132 D HA 0.164 4.804 4.640 -0.000 0.000 0.309 132 D C -0.051 176.295 176.300 0.077 0.000 1.311 132 D CA -0.591 53.462 54.000 0.088 0.000 0.765 132 D CB 1.073 41.903 40.800 0.050 0.000 1.293 132 D HN 0.442 nan 8.370 nan 0.000 0.434 133 R N -0.154 120.374 120.500 0.046 0.000 2.246 133 R HA 0.281 4.621 4.340 -0.000 0.000 0.199 133 R C 0.977 177.296 176.300 0.032 0.000 0.984 133 R CA 0.455 56.577 56.100 0.036 0.000 1.015 133 R CB 0.132 30.446 30.300 0.023 0.000 0.930 133 R HN 0.317 nan 8.270 nan 0.000 0.475 134 N N -0.415 118.303 118.700 0.030 0.000 2.516 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.197 134 N C -0.160 175.364 175.510 0.023 0.000 1.064 134 N CA 0.393 53.458 53.050 0.024 0.000 0.866 134 N CB 1.456 39.953 38.487 0.017 0.000 1.255 134 N HN -0.084 nan 8.380 nan 0.000 0.447 135 V N 0.472 120.399 119.914 0.022 0.000 2.932 135 V HA 0.719 4.839 4.120 -0.000 0.000 0.307 135 V C -1.760 174.332 176.094 -0.004 0.000 1.147 135 V CA -0.735 61.572 62.300 0.011 0.000 0.951 135 V CB 1.848 33.673 31.823 0.004 0.000 1.031 135 V HN 0.124 nan 8.190 nan 0.000 0.426 136 A N 5.768 128.572 122.820 -0.027 0.000 2.273 136 A HA 0.794 5.113 4.320 -0.000 0.000 0.315 136 A C -0.726 176.811 177.584 -0.079 0.000 1.256 136 A CA -0.497 51.487 52.037 -0.089 0.000 0.851 136 A CB 1.331 20.258 19.000 -0.121 0.000 1.172 136 A HN 1.133 nan 8.150 nan 0.000 0.508 137 V N 3.534 123.395 119.914 -0.088 0.000 2.461 137 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 137 V C 0.011 176.055 176.094 -0.083 0.000 1.047 137 V CA -0.139 62.118 62.300 -0.072 0.000 0.955 137 V CB 1.147 32.937 31.823 -0.055 0.000 0.988 137 V HN 0.624 nan 8.190 nan 0.000 0.471 138 V N 4.696 124.563 119.914 -0.079 0.000 2.735 138 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 138 V C -0.139 175.904 176.094 -0.085 0.000 1.061 138 V CA -1.102 61.152 62.300 -0.077 0.000 0.913 138 V CB 2.112 33.895 31.823 -0.068 0.000 1.005 138 V HN 0.829 nan 8.190 nan 0.000 0.428 139 K N 4.319 124.679 120.400 -0.067 0.000 2.292 139 K HA 0.558 4.878 4.320 -0.000 0.000 0.270 139 K C -0.647 175.913 176.600 -0.067 0.000 1.062 139 K CA -0.470 55.777 56.287 -0.066 0.000 0.916 139 K CB 0.539 33.013 32.500 -0.044 0.000 1.166 139 K HN 0.586 nan 8.250 nan 0.000 0.458 140 L N 5.652 126.815 121.223 -0.100 0.000 2.472 140 L HA 0.157 4.497 4.340 -0.000 0.000 0.260 140 L C -1.009 175.832 176.870 -0.049 0.000 1.209 140 L CA -1.645 53.138 54.840 -0.096 0.000 0.817 140 L CB 0.287 42.237 42.059 -0.181 0.000 1.106 140 L HN 0.569 nan 8.230 nan 0.000 0.479 141 P HA -0.176 nan 4.420 nan 0.000 0.220 141 P C 1.204 178.499 177.300 -0.009 0.000 1.144 141 P CA 1.375 64.471 63.100 -0.006 0.000 0.800 141 P CB 0.068 31.775 31.700 0.012 0.000 0.772 142 S N -1.904 113.785 115.700 -0.018 0.000 2.562 142 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 142 S C 1.716 176.304 174.600 -0.020 0.000 0.975 142 S CA 0.713 58.904 58.200 -0.014 0.000 0.918 142 S CB -0.973 62.217 63.200 -0.016 0.000 0.772 142 S HN 0.319 nan 8.310 nan 0.000 0.531 143 G N 0.801 109.583 108.800 -0.029 0.000 2.194 143 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 143 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 143 G C -0.183 174.693 174.900 -0.040 0.000 0.987 143 G CA 0.101 45.184 45.100 -0.029 0.000 0.635 143 G HN 0.690 nan 8.290 nan 0.000 0.520 144 E N 1.197 121.364 120.200 -0.055 0.000 2.316 144 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 144 E C 0.590 177.140 176.600 -0.084 0.000 1.029 144 E CA -0.609 55.750 56.400 -0.067 0.000 0.871 144 E CB 0.167 29.818 29.700 -0.082 0.000 1.022 144 E HN 0.156 nan 8.360 nan 0.000 0.418 145 M N 4.259 123.817 119.600 -0.070 0.000 2.156 145 M HA 0.163 4.643 4.480 -0.000 0.000 0.345 145 M C -0.327 175.919 176.300 -0.090 0.000 1.398 145 M CA -0.192 55.065 55.300 -0.072 0.000 1.148 145 M CB 0.178 32.748 32.600 -0.050 0.000 1.663 145 M HN 0.234 nan 8.290 nan 0.000 0.464 146 K N 4.054 124.383 120.400 -0.119 0.000 2.316 146 K HA 0.341 4.661 4.320 -0.000 0.000 0.267 146 K C -0.591 175.952 176.600 -0.095 0.000 1.025 146 K CA -0.259 55.943 56.287 -0.141 0.000 0.896 146 K CB 0.792 33.134 32.500 -0.263 0.000 1.124 146 K HN 0.462 nan 8.250 nan 0.000 0.451 147 R N 4.525 124.987 120.500 -0.063 0.000 2.316 147 R HA 0.319 4.659 4.340 -0.000 0.000 0.314 147 R C -0.367 175.921 176.300 -0.020 0.000 1.069 147 R CA -0.174 55.903 56.100 -0.038 0.000 0.959 147 R CB 0.315 30.601 30.300 -0.024 0.000 0.987 147 R HN 0.447 nan 8.270 nan 0.000 0.446 148 L N 1.103 122.319 121.223 -0.011 0.000 2.333 148 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 148 L C -0.079 176.803 176.870 0.021 0.000 1.014 148 L CA -1.157 53.695 54.840 0.020 0.000 0.820 148 L CB 2.133 44.217 42.059 0.040 0.000 1.352 148 L HN 0.520 nan 8.230 nan 0.000 0.421 149 D N 3.268 123.689 120.400 0.036 0.000 2.401 149 D HA 0.040 4.680 4.640 -0.000 0.000 0.254 149 D C -1.597 174.723 176.300 0.033 0.000 1.192 149 D CA -1.212 52.808 54.000 0.033 0.000 0.885 149 D CB 1.603 42.425 40.800 0.037 0.000 1.147 149 D HN 0.247 nan 8.370 nan 0.000 0.478 150 P HA -0.170 nan 4.420 nan 0.000 0.226 150 P C 0.931 178.258 177.300 0.045 0.000 1.146 150 P CA 0.777 63.902 63.100 0.042 0.000 0.773 150 P CB 0.478 32.217 31.700 0.066 0.000 0.772 151 Q N -0.569 119.253 119.800 0.037 0.000 2.451 151 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 151 Q C 0.213 176.232 176.000 0.032 0.000 0.947 151 Q CA 0.121 55.942 55.803 0.031 0.000 0.937 151 Q CB -1.026 27.727 28.738 0.025 0.000 1.025 151 Q HN 0.132 nan 8.270 nan 0.000 0.511 152 C N 2.609 121.934 119.300 0.042 0.000 2.657 152 C HA 0.199 4.659 4.460 -0.000 0.000 0.404 152 C C 0.473 175.493 174.990 0.051 0.000 1.369 152 C CA -0.438 58.614 59.018 0.056 0.000 1.665 152 C CB -0.986 26.801 27.740 0.079 0.000 2.453 152 C HN 0.397 nan 8.230 nan 0.000 0.599 153 R N 2.252 122.779 120.500 0.045 0.000 2.641 153 R HA 0.574 4.914 4.340 -0.000 0.000 0.269 153 R C 0.010 176.325 176.300 0.024 0.000 1.074 153 R CA 0.051 56.141 56.100 -0.017 0.000 1.133 153 R CB 0.454 30.691 30.300 -0.105 0.000 1.029 153 R HN 0.858 nan 8.270 nan 0.000 0.488 154 A N 0.906 123.693 122.820 -0.056 0.000 2.605 154 A HA 0.437 4.757 4.320 -0.000 0.000 0.294 154 A C -0.990 176.583 177.584 -0.017 0.000 1.062 154 A CA -0.780 51.288 52.037 0.052 0.000 0.682 154 A CB 1.870 20.917 19.000 0.079 0.000 1.278 154 A HN 0.551 nan 8.150 nan 0.000 0.410 155 T N 1.777 116.375 114.554 0.073 0.000 2.907 155 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 155 T C 0.173 174.900 174.700 0.046 0.000 1.004 155 T CA -0.096 62.036 62.100 0.053 0.000 1.063 155 T CB 0.605 69.543 68.868 0.117 0.000 0.992 155 T HN 0.432 nan 8.240 nan 0.000 0.483 156 I N 2.505 123.093 120.570 0.030 0.000 2.395 156 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 156 I C 1.041 177.174 176.117 0.026 0.000 1.023 156 I CA 0.319 61.635 61.300 0.026 0.000 1.350 156 I CB 0.548 38.559 38.000 0.019 0.000 1.409 156 I HN 0.931 nan 8.210 nan 0.000 0.507 157 G N 4.375 113.190 108.800 0.024 0.000 2.479 157 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 157 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 157 G C -0.877 174.036 174.900 0.021 0.000 1.295 157 G CA -0.548 44.564 45.100 0.020 0.000 0.922 157 G HN 0.790 nan 8.290 nan 0.000 0.582 158 V N -1.442 118.481 119.914 0.016 0.000 2.644 158 V HA 0.804 4.924 4.120 -0.000 0.000 0.295 158 V C 1.109 177.211 176.094 0.013 0.000 1.053 158 V CA -0.743 61.566 62.300 0.014 0.000 0.987 158 V CB 1.426 33.254 31.823 0.009 0.000 1.006 158 V HN 1.407 nan 8.190 nan 0.000 0.472 159 V N 3.659 123.580 119.914 0.012 0.000 2.673 159 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 159 V C 1.246 177.340 176.094 -0.001 0.000 1.046 159 V CA 0.544 62.848 62.300 0.006 0.000 1.126 159 V CB 0.317 32.141 31.823 0.002 0.000 0.934 159 V HN 1.390 nan 8.190 nan 0.000 0.487 160 A N 3.706 126.523 122.820 -0.005 0.000 2.429 160 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 160 A C 1.553 179.131 177.584 -0.011 0.000 1.088 160 A CA 0.416 52.449 52.037 -0.007 0.000 0.784 160 A CB -0.407 18.588 19.000 -0.008 0.000 1.038 160 A HN 2.301 nan 8.150 nan 0.000 0.501 161 G N -0.669 108.125 108.800 -0.009 0.000 2.159 161 G HA2 0.064 4.024 3.960 -0.000 0.000 0.256 161 G HA3 0.064 4.024 3.960 -0.000 0.000 0.256 161 G C 0.949 175.841 174.900 -0.013 0.000 0.977 161 G CA 0.526 45.620 45.100 -0.010 0.000 0.652 161 G HN 2.070 nan 8.290 nan 0.000 0.531 162 G N -0.949 107.845 108.800 -0.011 0.000 2.474 162 G HA2 0.480 4.440 3.960 -0.000 0.000 0.233 162 G HA3 0.480 4.440 3.960 -0.000 0.000 0.233 162 G C 1.541 176.431 174.900 -0.017 0.000 1.278 162 G CA 1.604 46.697 45.100 -0.012 0.000 0.861 162 G HN 1.955 nan 8.290 nan 0.000 0.567 163 G N 1.064 109.852 108.800 -0.020 0.000 2.176 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 163 G C 1.355 176.230 174.900 -0.042 0.000 0.979 163 G CA 0.900 45.984 45.100 -0.027 0.000 0.641 163 G HN 0.898 nan 8.290 nan 0.000 0.530 164 R N 0.066 120.539 120.500 -0.044 0.000 2.105 164 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 164 R C 2.265 178.502 176.300 -0.106 0.000 1.135 164 R CA 2.110 58.169 56.100 -0.068 0.000 0.967 164 R CB -0.464 29.805 30.300 -0.051 0.000 0.861 164 R HN 0.371 nan 8.270 nan 0.000 0.442 165 T N 0.947 115.455 114.554 -0.077 0.000 3.072 165 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 165 T C 0.725 175.377 174.700 -0.079 0.000 1.127 165 T CA 0.937 62.990 62.100 -0.079 0.000 1.107 165 T CB -0.084 68.767 68.868 -0.030 0.000 0.910 165 T HN 0.323 nan 8.240 nan 0.000 0.513 166 D N 1.168 121.527 120.400 -0.069 0.000 2.178 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 166 D C 1.057 177.315 176.300 -0.069 0.000 0.974 166 D CA 0.935 54.903 54.000 -0.054 0.000 0.841 166 D CB 0.080 40.856 40.800 -0.040 0.000 0.953 166 D HN 0.362 nan 8.370 nan 0.000 0.478 167 K N 1.945 122.282 120.400 -0.106 0.000 2.201 167 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 167 K C -2.415 174.079 176.600 -0.176 0.000 1.027 167 K CA -1.506 54.711 56.287 -0.117 0.000 0.909 167 K CB 1.383 33.811 32.500 -0.121 0.000 1.062 167 K HN -0.127 nan 8.250 nan 0.000 0.465 168 P HA 0.045 nan 4.420 nan 0.000 0.275 168 P C 0.058 177.307 177.300 -0.085 0.000 1.228 168 P CA -0.186 62.869 63.100 -0.074 0.000 0.786 168 P CB 0.500 32.207 31.700 0.012 0.000 0.927 169 F N 0.943 120.901 119.950 0.012 0.000 2.269 169 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 169 F C 2.201 178.015 175.800 0.023 0.000 1.082 169 F CA 1.071 59.078 58.000 0.011 0.000 1.360 169 F CB -0.373 38.626 39.000 -0.001 0.000 1.041 169 F HN 0.073 nan 8.300 nan 0.000 0.512 170 V N -1.715 118.316 119.914 0.195 0.000 0.524 170 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 170 V C 0.416 176.588 176.094 0.129 0.000 2.204 170 V CA 2.316 64.692 62.300 0.126 0.000 3.556 170 V CB -1.452 30.422 31.823 0.084 0.000 0.846 170 V HN 0.485 nan 8.190 nan 0.000 0.884 171 K N -0.034 120.453 120.400 0.145 0.000 2.395 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.247 171 K C 0.739 177.416 176.600 0.129 0.000 0.973 171 K CA -0.172 56.187 56.287 0.121 0.000 0.828 171 K CB 2.429 34.985 32.500 0.094 0.000 1.272 171 K HN 0.379 nan 8.250 nan 0.000 0.439 172 A N 1.786 124.686 122.820 0.135 0.000 1.948 172 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 172 A C 2.069 179.735 177.584 0.136 0.000 1.177 172 A CA 2.179 54.338 52.037 0.204 0.000 0.636 172 A CB -1.526 17.627 19.000 0.255 0.000 0.815 172 A HN 0.978 nan 8.150 nan 0.000 0.449 173 G N 0.018 108.862 108.800 0.074 0.000 2.469 173 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 173 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 173 G C 1.391 176.298 174.900 0.011 0.000 1.136 173 G CA 1.207 46.295 45.100 -0.020 0.000 0.759 173 G HN 0.564 nan 8.290 nan 0.000 0.562 174 N N 0.451 119.225 118.700 0.123 0.000 2.142 174 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 174 N C 2.113 177.653 175.510 0.051 0.000 1.023 174 N CA 0.681 53.865 53.050 0.224 0.000 0.852 174 N CB -0.237 38.441 38.487 0.318 0.000 0.998 174 N HN 0.115 nan 8.380 nan 0.000 0.424 175 K N 0.772 120.996 120.400 -0.293 0.000 2.026 175 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 175 K C 1.940 178.015 176.600 -0.876 0.000 1.048 175 K CA 1.031 56.774 56.287 -0.907 0.000 0.929 175 K CB -0.672 31.171 32.500 -1.095 0.000 0.713 175 K HN 0.402 nan 8.250 nan 0.000 0.439 176 H N 0.112 118.689 119.070 -0.821 0.000 2.289 176 H HA -0.181 4.375 4.556 -0.000 0.000 0.294 176 H C 2.017 177.115 175.328 -0.383 0.000 1.095 176 H CA 2.353 58.056 56.048 -0.576 0.000 1.256 176 H CB 0.020 29.608 29.762 -0.291 0.000 1.359 176 H HN 0.316 nan 8.280 nan 0.000 0.487 177 H N 0.089 119.195 119.070 0.061 0.000 2.387 177 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 177 H C 2.347 177.647 175.328 -0.046 0.000 1.090 177 H CA 1.465 57.547 56.048 0.056 0.000 1.332 177 H CB -0.153 29.668 29.762 0.098 0.000 1.386 177 H HN 0.445 nan 8.280 nan 0.000 0.516 178 K N 0.129 120.535 120.400 0.010 0.000 2.031 178 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 178 K C 2.097 178.632 176.600 -0.107 0.000 1.049 178 K CA 0.791 57.077 56.287 -0.003 0.000 0.939 178 K CB 0.082 32.609 32.500 0.046 0.000 0.717 178 K HN -0.023 nan 8.250 nan 0.000 0.438 179 M N 1.654 121.076 119.600 -0.296 0.000 2.144 179 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 179 M C 1.849 178.055 176.300 -0.157 0.000 1.067 179 M CA 1.605 56.733 55.300 -0.286 0.000 1.095 179 M CB -0.266 32.035 32.600 -0.499 0.000 1.365 179 M HN 0.010 nan 8.290 nan 0.000 0.406 180 K N -0.730 119.563 120.400 -0.179 0.000 2.442 180 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 180 K C 1.148 177.738 176.600 -0.016 0.000 1.044 180 K CA 1.188 57.409 56.287 -0.111 0.000 0.948 180 K CB -0.010 32.421 32.500 -0.115 0.000 0.762 180 K HN 0.341 nan 8.250 nan 0.000 0.472 181 A N 0.327 123.159 122.820 0.020 0.000 2.387 181 A HA 0.197 4.517 4.320 -0.000 0.000 0.234 181 A C -0.025 177.653 177.584 0.157 0.000 1.253 181 A CA -0.298 51.801 52.037 0.103 0.000 0.894 181 A CB 0.217 19.290 19.000 0.122 0.000 0.963 181 A HN 0.004 nan 8.150 nan 0.000 0.508 182 R N -1.408 119.142 120.500 0.083 0.000 2.912 182 R HA 0.488 4.828 4.340 -0.000 0.000 0.262 182 R C 0.044 176.385 176.300 0.068 0.000 1.057 182 R CA -0.324 55.840 56.100 0.106 0.000 0.981 182 R CB 0.914 31.249 30.300 0.058 0.000 1.201 182 R HN 0.112 nan 8.270 nan 0.000 0.484 183 G N 0.794 109.646 108.800 0.087 0.000 3.064 183 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 183 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 183 G C -0.692 174.266 174.900 0.096 0.000 0.834 183 G CA 0.212 45.358 45.100 0.077 0.000 1.856 183 G HN 0.296 nan 8.290 nan 0.000 0.559 184 T N 0.412 115.012 114.554 0.077 0.000 3.041 184 T HA 0.329 4.679 4.350 -0.000 0.000 0.321 184 T C -0.698 174.047 174.700 0.075 0.000 1.184 184 T CA -0.832 61.331 62.100 0.105 0.000 1.050 184 T CB 2.307 71.228 68.868 0.088 0.000 1.159 184 T HN 0.379 nan 8.240 nan 0.000 0.469 185 K N 1.900 122.359 120.400 0.099 0.000 2.258 185 K HA 0.573 4.893 4.320 -0.000 0.000 0.284 185 K C -1.563 175.122 176.600 0.142 0.000 1.051 185 K CA -0.547 55.742 56.287 0.002 0.000 0.923 185 K CB 0.589 33.039 32.500 -0.083 0.000 1.046 185 K HN 0.666 nan 8.250 nan 0.000 0.474 186 W N 6.723 127.967 121.300 -0.095 0.000 3.217 186 W HA 0.454 5.114 4.660 -0.000 0.000 0.323 186 W C -2.284 174.185 176.519 -0.082 0.000 1.216 186 W CA -1.478 55.820 57.345 -0.079 0.000 1.194 186 W CB 1.052 30.453 29.460 -0.099 0.000 1.397 186 W HN 0.634 nan 8.180 nan 0.000 0.537 187 P HA 0.271 nan 4.420 nan 0.000 0.282 187 P C -1.153 175.801 177.300 -0.575 0.000 1.286 187 P CA -0.080 62.140 63.100 -1.465 0.000 0.777 187 P CB 0.748 31.632 31.700 -1.360 0.000 1.184 188 N N -0.466 117.972 118.700 -0.435 0.000 2.446 188 N HA 0.273 5.013 4.740 -0.000 0.000 0.265 188 N C -0.706 174.713 175.510 -0.152 0.000 0.975 188 N CA -0.428 52.516 53.050 -0.178 0.000 0.928 188 N CB 1.604 40.055 38.487 -0.060 0.000 1.160 188 N HN 0.086 nan 8.380 nan 0.000 0.495 189 V N 2.909 122.748 119.914 -0.124 0.000 2.498 189 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 189 V C 0.844 176.881 176.094 -0.094 0.000 1.048 189 V CA -0.599 61.639 62.300 -0.104 0.000 0.967 189 V CB 0.633 32.402 31.823 -0.090 0.000 0.988 189 V HN 0.461 nan 8.190 nan 0.000 0.473 190 R N 3.150 123.604 120.500 -0.077 0.000 2.537 190 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 190 R C 1.595 177.822 176.300 -0.121 0.000 1.058 190 R CA 0.610 56.666 56.100 -0.073 0.000 1.057 190 R CB 0.361 30.645 30.300 -0.028 0.000 0.973 190 R HN 0.918 nan 8.270 nan 0.000 0.438 191 G N 1.407 110.064 108.800 -0.239 0.000 2.476 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 191 G C 1.130 175.996 174.900 -0.055 0.000 1.164 191 G CA 0.596 45.409 45.100 -0.477 0.000 0.768 191 G HN 0.422 nan 8.290 nan 0.000 0.560 192 V N 1.117 121.075 119.914 0.073 0.000 3.026 192 V HA 0.016 4.136 4.120 -0.000 0.000 0.265 192 V C 2.771 178.890 176.094 0.041 0.000 1.121 192 V CA 1.566 63.920 62.300 0.089 0.000 1.142 192 V CB -0.252 31.601 31.823 0.049 0.000 0.730 192 V HN 0.495 nan 8.190 nan 0.000 0.503 193 A N -1.492 121.333 122.820 0.009 0.000 2.308 193 A HA 0.424 4.744 4.320 -0.000 0.000 0.217 193 A C 0.980 178.565 177.584 0.002 0.000 1.216 193 A CA 0.017 52.055 52.037 0.002 0.000 0.864 193 A CB -0.060 18.929 19.000 -0.018 0.000 0.902 193 A HN 0.473 nan 8.150 nan 0.000 0.499 194 M N -0.199 119.408 119.600 0.011 0.000 2.679 194 M HA 0.312 4.792 4.480 -0.000 0.000 0.287 194 M C -0.341 175.985 176.300 0.042 0.000 1.202 194 M CA -0.837 54.476 55.300 0.022 0.000 0.911 194 M CB 0.470 33.085 32.600 0.026 0.000 1.556 194 M HN 0.062 nan 8.290 nan 0.000 0.511 195 N N 0.185 118.909 118.700 0.039 0.000 2.513 195 N HA 0.263 5.003 4.740 -0.000 0.000 0.274 195 N C 0.471 176.011 175.510 0.050 0.000 1.189 195 N CA 0.039 53.112 53.050 0.038 0.000 0.975 195 N CB 1.346 39.849 38.487 0.026 0.000 1.157 195 N HN 0.769 nan 8.380 nan 0.000 0.465 196 A N 1.478 124.323 122.820 0.042 0.000 1.927 196 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 196 A C 2.101 179.702 177.584 0.028 0.000 1.185 196 A CA 1.852 53.913 52.037 0.039 0.000 0.639 196 A CB -0.849 18.166 19.000 0.025 0.000 0.820 196 A HN 0.512 nan 8.150 nan 0.000 0.451 197 V N 0.242 120.169 119.914 0.022 0.000 2.568 197 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 197 V C 1.599 177.703 176.094 0.016 0.000 1.072 197 V CA 2.774 65.082 62.300 0.013 0.000 1.084 197 V CB -0.584 31.246 31.823 0.011 0.000 0.676 197 V HN 0.583 nan 8.190 nan 0.000 0.469 198 D N -1.857 118.566 120.400 0.038 0.000 2.305 198 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 198 D C 0.509 176.871 176.300 0.104 0.000 0.974 198 D CA 0.670 54.703 54.000 0.055 0.000 0.871 198 D CB 0.297 41.131 40.800 0.056 0.000 0.947 198 D HN 0.719 nan 8.370 nan 0.000 0.516 199 H N -2.124 116.928 119.070 -0.030 0.000 3.094 199 H HA 0.181 4.737 4.556 -0.000 0.000 0.346 199 H C -2.236 173.056 175.328 -0.060 0.000 1.238 199 H CA -0.938 55.071 56.048 -0.064 0.000 1.209 199 H CB 2.001 31.728 29.762 -0.059 0.000 1.911 199 H HN -0.338 nan 8.280 nan 0.000 0.540 200 P HA -0.121 nan 4.420 nan 0.000 0.217 200 P C 0.640 178.011 177.300 0.118 0.000 1.148 200 P CA 1.497 64.442 63.100 -0.259 0.000 0.828 200 P CB 0.093 31.498 31.700 -0.491 0.000 0.783 201 F N -1.555 118.513 119.950 0.196 0.000 2.797 201 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 201 F C 1.722 177.572 175.800 0.083 0.000 1.130 201 F CA -0.879 57.216 58.000 0.159 0.000 1.387 201 F CB -0.028 39.098 39.000 0.211 0.000 1.107 201 F HN -0.106 nan 8.300 nan 0.000 0.577 202 G N 0.310 109.271 108.800 0.268 0.000 2.572 202 G HA2 0.473 4.433 3.960 -0.000 0.000 0.261 202 G HA3 0.473 4.433 3.960 -0.000 0.000 0.261 202 G C 0.220 175.164 174.900 0.073 0.000 1.197 202 G CA 0.407 45.591 45.100 0.140 0.000 0.870 202 G HN 0.458 nan 8.290 nan 0.000 0.548 203 G N -1.392 107.438 108.800 0.051 0.000 2.500 203 G HA2 0.547 4.507 3.960 -0.000 0.000 0.209 203 G HA3 0.547 4.507 3.960 -0.000 0.000 0.209 203 G C 0.558 175.481 174.900 0.038 0.000 1.283 203 G CA 0.457 45.578 45.100 0.036 0.000 0.960 203 G HN 2.893 nan 8.290 nan 0.000 0.528 204 G N -2.113 106.716 108.800 0.048 0.000 2.785 204 G HA2 0.408 4.368 3.960 -0.000 0.000 0.685 204 G HA3 0.408 4.368 3.960 -0.000 0.000 0.685 204 G C 1.315 176.268 174.900 0.089 0.000 1.480 204 G CA 0.865 46.023 45.100 0.097 0.000 0.915 204 G HN 2.432 nan 8.290 nan 0.000 0.576 205 G N -0.003 108.851 108.800 0.090 0.000 2.712 205 G HA2 0.434 4.394 3.960 -0.000 0.000 0.212 205 G HA3 0.434 4.394 3.960 -0.000 0.000 0.212 205 G C 0.764 175.694 174.900 0.050 0.000 1.142 205 G CA 1.242 46.374 45.100 0.053 0.000 0.789 205 G HN 1.218 nan 8.290 nan 0.000 0.535 206 R N -0.736 119.815 120.500 0.083 0.000 2.774 206 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 206 R C -1.322 175.079 176.300 0.167 0.000 1.000 206 R CA -0.868 55.273 56.100 0.067 0.000 0.906 206 R CB 1.002 31.295 30.300 -0.013 0.000 1.227 206 R HN -0.021 nan 8.270 nan 0.000 0.468 207 Q N 1.916 121.785 119.800 0.115 0.000 2.323 207 Q HA 0.210 4.550 4.340 -0.000 0.000 0.257 207 Q C -1.026 175.087 176.000 0.189 0.000 1.022 207 Q CA 0.048 55.927 55.803 0.127 0.000 0.919 207 Q CB 0.574 29.347 28.738 0.058 0.000 1.220 207 Q HN 0.777 nan 8.270 nan 0.000 0.427 208 H N 0.038 119.086 119.070 -0.036 0.000 3.094 208 H HA 0.437 4.993 4.556 -0.000 0.000 0.335 208 H C -3.029 172.229 175.328 -0.117 0.000 1.254 208 H CA -2.126 53.874 56.048 -0.079 0.000 1.240 208 H CB 0.846 30.569 29.762 -0.065 0.000 1.936 208 H HN 0.280 nan 8.280 nan 0.000 0.536 209 P HA 0.069 nan 4.420 nan 0.000 0.272 209 P C 0.784 177.814 177.300 -0.450 0.000 1.223 209 P CA 0.357 63.103 63.100 -0.590 0.000 0.784 209 P CB 1.392 32.446 31.700 -1.077 0.000 0.923 210 G N 2.805 111.466 108.800 -0.232 0.000 2.575 210 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 210 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 210 G C 0.577 175.430 174.900 -0.078 0.000 1.262 210 G CA 0.676 45.693 45.100 -0.138 0.000 0.807 210 G HN 0.488 nan 8.290 nan 0.000 0.567 211 K N 0.435 120.832 120.400 -0.005 0.000 2.632 211 K HA 0.373 4.693 4.320 -0.000 0.000 0.267 211 K C -2.339 174.250 176.600 -0.017 0.000 1.028 211 K CA -1.633 54.662 56.287 0.013 0.000 1.045 211 K CB 0.547 33.081 32.500 0.057 0.000 1.400 211 K HN 0.073 nan 8.250 nan 0.000 0.522 212 P HA 0.081 nan 4.420 nan 0.000 0.274 212 P C -0.630 176.702 177.300 0.054 0.000 1.231 212 P CA -0.078 63.022 63.100 -0.000 0.000 0.790 212 P CB 0.804 32.515 31.700 0.017 0.000 0.951 213 K N 0.108 120.529 120.400 0.035 0.000 2.155 213 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 213 K C 0.715 177.423 176.600 0.180 0.000 1.052 213 K CA 0.733 57.126 56.287 0.177 0.000 0.948 213 K CB -0.201 32.364 32.500 0.109 0.000 0.728 213 K HN 0.348 nan 8.250 nan 0.000 0.448 214 S N 1.845 117.605 115.700 0.099 0.000 2.457 214 S HA 0.074 4.544 4.470 -0.000 0.000 0.294 214 S C -0.182 174.459 174.600 0.069 0.000 1.201 214 S CA -0.282 57.964 58.200 0.075 0.000 1.112 214 S CB -0.047 63.181 63.200 0.048 0.000 1.018 214 S HN 0.109 nan 8.310 nan 0.000 0.511 215 I N 3.439 124.048 120.570 0.064 0.000 2.437 215 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 215 I C 0.481 176.611 176.117 0.023 0.000 0.984 215 I CA -0.183 61.141 61.300 0.041 0.000 1.214 215 I CB 1.636 39.651 38.000 0.026 0.000 1.365 215 I HN 0.526 nan 8.210 nan 0.000 0.469 216 S N 5.990 121.699 115.700 0.015 0.000 2.563 216 S HA 0.092 4.562 4.470 -0.000 0.000 0.284 216 S C 1.460 176.062 174.600 0.003 0.000 1.331 216 S CA -0.069 58.136 58.200 0.009 0.000 1.047 216 S CB 0.497 63.700 63.200 0.005 0.000 0.859 216 S HN 0.697 nan 8.310 nan 0.000 0.514 217 R N 2.383 122.885 120.500 0.004 0.000 2.120 217 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 217 R C 1.181 177.479 176.300 -0.004 0.000 1.123 217 R CA 1.309 57.409 56.100 0.001 0.000 0.975 217 R CB -0.923 29.379 30.300 0.003 0.000 0.866 217 R HN 0.694 nan 8.270 nan 0.000 0.446 218 N N 0.675 119.373 118.700 -0.005 0.000 2.515 218 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 218 N C 0.235 175.737 175.510 -0.013 0.000 1.109 218 N CA 0.377 53.422 53.050 -0.008 0.000 0.903 218 N CB -0.046 38.437 38.487 -0.006 0.000 0.969 218 N HN 0.096 nan 8.380 nan 0.000 0.450 219 A N 2.855 125.666 122.820 -0.015 0.000 2.540 219 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 219 A C -1.837 175.728 177.584 -0.032 0.000 1.061 219 A CA -0.715 51.307 52.037 -0.025 0.000 0.758 219 A CB -0.133 18.850 19.000 -0.029 0.000 0.991 219 A HN 0.057 nan 8.150 nan 0.000 0.502 220 P HA 0.274 nan 4.420 nan 0.000 0.276 220 P C -2.808 174.460 177.300 -0.053 0.000 1.244 220 P CA -1.579 61.496 63.100 -0.040 0.000 0.801 220 P CB 0.240 31.917 31.700 -0.038 0.000 1.006 221 P HA 0.058 nan 4.420 nan 0.000 0.268 221 P C 0.853 178.107 177.300 -0.075 0.000 1.204 221 P CA 0.905 63.967 63.100 -0.063 0.000 0.768 221 P CB 0.162 31.828 31.700 -0.056 0.000 0.842 222 G N 3.045 111.786 108.800 -0.098 0.000 2.278 222 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.210 222 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.210 222 G C 1.027 175.829 174.900 -0.163 0.000 1.000 222 G CA 0.232 45.262 45.100 -0.116 0.000 0.635 222 G HN 0.622 nan 8.290 nan 0.000 0.495 223 R N 0.522 120.935 120.500 -0.146 0.000 2.435 223 R HA 0.272 4.612 4.340 -0.000 0.000 0.221 223 R C 0.911 177.112 176.300 -0.166 0.000 0.885 223 R CA 0.338 56.338 56.100 -0.166 0.000 1.018 223 R CB 0.157 30.394 30.300 -0.106 0.000 1.259 223 R HN 0.130 nan 8.270 nan 0.000 0.597 224 K N 2.526 122.854 120.400 -0.122 0.000 2.167 224 K HA 0.115 4.435 4.320 -0.000 0.000 0.275 224 K C -0.767 175.766 176.600 -0.112 0.000 1.103 224 K CA -0.114 56.118 56.287 -0.091 0.000 0.963 224 K CB 0.308 32.775 32.500 -0.057 0.000 1.243 224 K HN 0.109 nan 8.250 nan 0.000 0.407 225 V N -0.068 119.756 119.914 -0.151 0.000 3.181 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.308 225 V C 0.320 176.362 176.094 -0.088 0.000 1.214 225 V CA -0.071 62.130 62.300 -0.164 0.000 1.053 225 V CB 1.020 32.624 31.823 -0.365 0.000 1.069 225 V HN 0.849 nan 8.190 nan 0.000 0.441 226 G N 1.182 109.999 108.800 0.028 0.000 2.498 226 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 226 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 226 G C -0.685 174.309 174.900 0.155 0.000 1.170 226 G CA 0.369 45.623 45.100 0.256 0.000 0.944 226 G HN 1.200 nan 8.290 nan 0.000 0.567 227 D N 1.824 122.316 120.400 0.154 0.000 2.468 227 D HA 0.414 5.054 4.640 -0.000 0.000 0.218 227 D C 0.846 177.187 176.300 0.067 0.000 1.155 227 D CA -0.041 54.016 54.000 0.095 0.000 0.924 227 D CB 0.075 40.926 40.800 0.085 0.000 1.029 227 D HN 0.533 nan 8.370 nan 0.000 0.515 228 I N 1.409 122.009 120.570 0.050 0.000 2.664 228 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 228 I C 1.221 177.355 176.117 0.028 0.000 1.154 228 I CA -0.128 61.191 61.300 0.032 0.000 1.402 228 I CB 0.150 38.163 38.000 0.022 0.000 1.395 228 I HN 0.394 nan 8.210 nan 0.000 0.545 229 A N 4.702 127.536 122.820 0.024 0.000 2.550 229 A HA -0.197 4.123 4.320 -0.000 0.000 0.298 229 A C 0.872 178.470 177.584 0.022 0.000 1.485 229 A CA 0.828 52.877 52.037 0.020 0.000 0.780 229 A CB -1.911 17.097 19.000 0.014 0.000 1.045 229 A HN 0.920 nan 8.150 nan 0.000 0.423 230 S N -0.874 114.843 115.700 0.028 0.000 2.516 230 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 230 S C 0.851 175.464 174.600 0.021 0.000 1.286 230 S CA 0.136 58.352 58.200 0.027 0.000 1.066 230 S CB 1.119 64.339 63.200 0.033 0.000 0.884 230 S HN 0.523 nan 8.310 nan 0.000 0.491 231 K N 2.101 122.512 120.400 0.018 0.000 2.366 231 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 231 K C 0.780 177.388 176.600 0.014 0.000 1.044 231 K CA 0.640 56.936 56.287 0.014 0.000 0.973 231 K CB -0.150 32.357 32.500 0.012 0.000 0.767 231 K HN 0.888 nan 8.250 nan 0.000 0.475 232 R N -1.283 119.227 120.500 0.017 0.000 2.829 232 R HA 0.215 4.555 4.340 -0.000 0.000 0.283 232 R C -1.272 175.040 176.300 0.019 0.000 1.013 232 R CA -0.892 55.218 56.100 0.016 0.000 0.848 232 R CB 0.660 30.968 30.300 0.013 0.000 1.291 232 R HN -0.019 nan 8.270 nan 0.000 0.496 233 T N -2.374 112.191 114.554 0.018 0.000 2.787 233 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 233 T C 0.536 175.246 174.700 0.016 0.000 1.221 233 T CA -0.215 61.897 62.100 0.020 0.000 1.006 233 T CB 1.308 70.189 68.868 0.023 0.000 1.328 233 T HN 1.819 nan 8.240 nan 0.000 0.509 234 G N 0.794 109.605 108.800 0.017 0.000 2.693 234 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.226 234 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.226 234 G C 0.128 175.037 174.900 0.014 0.000 1.354 234 G CA 0.185 45.294 45.100 0.014 0.000 0.873 234 G HN 0.969 nan 8.290 nan 0.000 0.562 235 R N -0.165 120.343 120.500 0.012 0.000 2.383 235 R HA 0.333 4.673 4.340 -0.000 0.000 0.205 235 R C 1.636 177.942 176.300 0.009 0.000 0.875 235 R CA 0.344 56.451 56.100 0.012 0.000 1.039 235 R CB 0.251 30.558 30.300 0.012 0.000 1.267 235 R HN 0.925 nan 8.270 nan 0.000 0.635 236 G N 0.719 109.525 108.800 0.008 0.000 2.634 236 G HA2 0.421 4.381 3.960 -0.000 0.000 0.255 236 G HA3 0.421 4.381 3.960 -0.000 0.000 0.255 236 G C 0.292 175.197 174.900 0.007 0.000 1.205 236 G CA 0.407 45.511 45.100 0.007 0.000 0.884 236 G HN 0.379 nan 8.290 nan 0.000 0.549 237 G N 0.000 108.803 108.800 0.006 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 45.103 45.100 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925