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 1ypz_1_H DATA FIRST_RESID 1 DATA SEQUENCE HGKLEQPEIS ISRPRDETAQ IScKVFIESF RSVTIHWYRQ KPNQGLEFLL DATA SEQUENCE YVLATPTHIF LDKEYKKMEA SKNPSASTSI LTIYSLEEED EAIYYcSYGE DATA SEQUENCE GSSGFHKVFA EGTKLIVIPS DKRLDADISP KPTIFLPSVA ETNLHKTGTY DATA SEQUENCE LcLLEAFFPD VIRVYWKEKD GNTILDSQEG DTLKTNDTYM KFSWLTVPER DATA SEQUENCE AMGKEHRcIV KHENNKGGAD QAIFFPSIKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.201 175.328 -0.212 0.000 0.993 1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 1 H CB 0.000 29.795 29.762 0.056 0.000 1.292 2 G N 0.314 108.995 108.800 -0.198 0.000 2.345 2 G HA2 0.145 4.105 3.960 -0.000 0.000 0.310 2 G HA3 0.145 4.105 3.960 -0.000 0.000 0.310 2 G C -0.457 174.220 174.900 -0.372 0.000 1.476 2 G CA -0.365 44.464 45.100 -0.451 0.000 0.978 2 G HN 0.061 nan 8.290 nan 0.000 0.656 3 K N -0.999 119.247 120.400 -0.257 0.000 2.491 3 K HA 0.594 4.914 4.320 -0.000 0.000 0.211 3 K C 0.089 176.676 176.600 -0.021 0.000 1.210 3 K CA 0.302 56.550 56.287 -0.065 0.000 1.003 3 K CB 0.311 32.814 32.500 0.005 0.000 1.009 3 K HN 0.556 nan 8.250 nan 0.000 0.577 4 L N 1.462 122.601 121.223 -0.141 0.000 2.982 4 L HA 0.244 4.584 4.340 -0.000 0.000 0.262 4 L C -1.745 175.047 176.870 -0.130 0.000 0.932 4 L CA -0.636 54.165 54.840 -0.065 0.000 1.058 4 L CB 1.903 43.981 42.059 0.032 0.000 1.665 4 L HN 0.029 nan 8.230 nan 0.000 0.499 5 E N 3.175 123.307 120.200 -0.115 0.000 2.299 5 E HA 0.561 4.911 4.350 -0.000 0.000 0.265 5 E C -1.373 175.239 176.600 0.019 0.000 0.911 5 E CA -0.302 56.047 56.400 -0.084 0.000 0.789 5 E CB 2.147 31.769 29.700 -0.130 0.000 1.246 5 E HN 0.454 nan 8.360 nan 0.000 0.427 6 Q N 3.121 122.937 119.800 0.027 0.000 3.412 6 Q HA 0.312 4.652 4.340 -0.000 0.000 0.219 6 Q C -2.369 173.661 176.000 0.050 0.000 0.913 6 Q CA -1.756 54.084 55.803 0.061 0.000 0.722 6 Q CB 1.709 30.484 28.738 0.061 0.000 1.385 6 Q HN 0.460 nan 8.270 nan 0.000 0.461 7 P HA -0.068 nan 4.420 nan 0.000 0.271 7 P C -0.561 176.761 177.300 0.036 0.000 1.238 7 P CA 0.192 63.318 63.100 0.044 0.000 0.794 7 P CB 0.518 32.249 31.700 0.052 0.000 0.959 8 E N 0.155 120.368 120.200 0.022 0.000 3.783 8 E HA -0.177 4.173 4.350 -0.000 0.000 0.154 8 E C 0.972 177.576 176.600 0.007 0.000 1.748 8 E CA 0.286 56.692 56.400 0.011 0.000 0.854 8 E CB -1.050 28.657 29.700 0.013 0.000 1.075 8 E HN 0.387 nan 8.360 nan 0.000 0.360 9 I N -0.173 120.393 120.570 -0.006 0.000 2.087 9 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 9 I C 1.441 177.550 176.117 -0.014 0.000 1.054 9 I CA 1.781 63.070 61.300 -0.018 0.000 1.311 9 I CB -0.149 37.832 38.000 -0.031 0.000 1.024 9 I HN 0.340 nan 8.210 nan 0.000 0.402 10 S N -0.428 115.261 115.700 -0.018 0.000 2.566 10 S HA 0.688 5.158 4.470 -0.000 0.000 0.298 10 S C -0.735 173.862 174.600 -0.006 0.000 1.083 10 S CA -0.679 57.515 58.200 -0.009 0.000 0.978 10 S CB 1.610 64.796 63.200 -0.022 0.000 1.073 10 S HN 0.127 nan 8.310 nan 0.000 0.491 11 I N 3.056 123.626 120.570 0.000 0.000 2.478 11 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 11 I C -0.742 175.373 176.117 -0.004 0.000 1.042 11 I CA -0.476 60.819 61.300 -0.009 0.000 1.067 11 I CB 2.364 40.349 38.000 -0.026 0.000 1.233 11 I HN 0.663 nan 8.210 nan 0.000 0.431 12 S N 6.265 121.963 115.700 -0.003 0.000 2.530 12 S HA 0.738 5.208 4.470 -0.000 0.000 0.322 12 S C -0.524 174.071 174.600 -0.009 0.000 1.085 12 S CA -0.924 57.279 58.200 0.004 0.000 1.096 12 S CB 1.461 64.673 63.200 0.020 0.000 0.988 12 S HN 0.605 nan 8.310 nan 0.000 0.466 13 R N 1.821 122.315 120.500 -0.010 0.000 2.564 13 R HA 0.471 4.811 4.340 -0.000 0.000 0.284 13 R C -3.136 173.159 176.300 -0.009 0.000 1.031 13 R CA -2.133 53.957 56.100 -0.017 0.000 0.904 13 R CB 1.825 32.109 30.300 -0.027 0.000 1.199 13 R HN 0.375 nan 8.270 nan 0.000 0.443 14 P HA -0.188 nan 4.420 nan 0.000 0.268 14 P C -0.461 176.841 177.300 0.003 0.000 1.171 14 P CA 0.496 63.593 63.100 -0.003 0.000 0.761 14 P CB 0.420 32.114 31.700 -0.009 0.000 0.786 15 R N 2.808 123.314 120.500 0.010 0.000 2.644 15 R HA -0.130 4.210 4.340 -0.000 0.000 0.265 15 R C -0.181 176.127 176.300 0.013 0.000 0.985 15 R CA 0.227 56.336 56.100 0.015 0.000 1.097 15 R CB -0.504 29.806 30.300 0.017 0.000 0.931 15 R HN 0.547 nan 8.270 nan 0.000 0.419 16 D N 0.080 120.491 120.400 0.018 0.000 2.733 16 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 16 D C -0.381 175.932 176.300 0.021 0.000 1.161 16 D CA 1.413 55.425 54.000 0.021 0.000 0.653 16 D CB -0.102 40.709 40.800 0.018 0.000 1.052 16 D HN 0.582 nan 8.370 nan 0.000 0.424 17 E N -0.668 119.542 120.200 0.017 0.000 2.370 17 E HA 0.458 4.808 4.350 -0.000 0.000 0.259 17 E C 0.073 176.680 176.600 0.012 0.000 0.947 17 E CA -0.354 56.054 56.400 0.014 0.000 0.809 17 E CB 1.449 31.150 29.700 0.001 0.000 1.300 17 E HN -0.084 nan 8.360 nan 0.000 0.419 18 T N 0.378 114.936 114.554 0.006 0.000 2.907 18 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 18 T C -0.372 174.284 174.700 -0.074 0.000 1.004 18 T CA -0.607 61.478 62.100 -0.024 0.000 1.063 18 T CB 1.338 70.215 68.868 0.015 0.000 0.992 18 T HN 0.474 nan 8.240 nan 0.000 0.483 19 A N 1.840 124.576 122.820 -0.141 0.000 2.454 19 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 19 A C -0.941 176.525 177.584 -0.197 0.000 1.079 19 A CA -0.879 51.067 52.037 -0.151 0.000 0.731 19 A CB 1.742 20.645 19.000 -0.161 0.000 1.299 19 A HN 0.747 nan 8.150 nan 0.000 0.413 20 Q N 1.461 121.168 119.800 -0.155 0.000 2.333 20 Q HA 0.683 5.023 4.340 -0.000 0.000 0.268 20 Q C -1.799 174.117 176.000 -0.141 0.000 1.007 20 Q CA -0.415 55.298 55.803 -0.150 0.000 0.810 20 Q CB 0.821 29.506 28.738 -0.088 0.000 1.264 20 Q HN 0.670 nan 8.270 nan 0.000 0.452 21 I N 2.572 123.031 120.570 -0.186 0.000 2.512 21 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 21 I C -0.797 175.300 176.117 -0.034 0.000 1.069 21 I CA -0.801 60.428 61.300 -0.118 0.000 1.056 21 I CB 2.038 39.910 38.000 -0.213 0.000 1.229 21 I HN 0.646 nan 8.210 nan 0.000 0.429 22 S N 3.827 119.602 115.700 0.126 0.000 2.546 22 S HA 0.725 5.195 4.470 -0.000 0.000 0.274 22 S C -0.639 174.133 174.600 0.287 0.000 1.121 22 S CA -0.845 57.504 58.200 0.248 0.000 0.887 22 S CB 1.872 65.160 63.200 0.148 0.000 1.094 22 S HN 0.892 nan 8.310 nan 0.000 0.474 23 c N 1.406 120.205 118.600 0.331 0.000 2.319 23 c HA 0.740 5.310 4.570 -0.000 0.000 0.323 23 c C -0.089 174.106 174.090 0.176 0.000 1.277 23 c CA -0.833 55.620 56.329 0.208 0.000 1.517 23 c CB 0.140 42.729 42.510 0.130 0.000 2.206 23 c HN 1.114 nan 8.230 nan 0.000 0.486 24 K N 4.430 124.925 120.400 0.159 0.000 2.315 24 K HA 0.411 4.731 4.320 -0.000 0.000 0.291 24 K C -0.096 176.623 176.600 0.200 0.000 1.074 24 K CA -0.217 56.166 56.287 0.160 0.000 0.936 24 K CB 0.414 33.031 32.500 0.195 0.000 1.049 24 K HN 0.764 nan 8.250 nan 0.000 0.471 25 V N 4.916 124.865 119.914 0.057 0.000 3.051 25 V HA 0.043 4.163 4.120 -0.000 0.000 0.306 25 V C 0.494 176.648 176.094 0.100 0.000 1.083 25 V CA 0.129 62.435 62.300 0.010 0.000 1.104 25 V CB 0.480 32.180 31.823 -0.205 0.000 1.027 25 V HN 0.726 nan 8.190 nan 0.000 0.483 26 F N 1.774 121.603 119.950 -0.201 0.000 2.775 26 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 26 F C 0.214 175.917 175.800 -0.161 0.000 1.121 26 F CA -0.374 57.527 58.000 -0.165 0.000 1.206 26 F CB 0.331 39.289 39.000 -0.070 0.000 1.052 26 F HN 0.184 nan 8.300 nan 0.000 0.524 27 I N 0.172 120.710 120.570 -0.053 0.000 2.362 27 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 27 I C 0.359 176.435 176.117 -0.068 0.000 0.994 27 I CA -0.581 60.689 61.300 -0.051 0.000 1.158 27 I CB 1.369 39.324 38.000 -0.075 0.000 1.315 27 I HN -0.010 nan 8.210 nan 0.000 0.451 28 E N 3.046 123.229 120.200 -0.028 0.000 2.435 28 E HA 0.064 4.414 4.350 -0.000 0.000 0.254 28 E C 0.850 177.482 176.600 0.054 0.000 1.289 28 E CA 0.729 57.140 56.400 0.018 0.000 0.983 28 E CB 0.305 30.007 29.700 0.003 0.000 1.010 28 E HN 0.822 nan 8.360 nan 0.000 0.509 29 S N -0.661 115.079 115.700 0.066 0.000 3.476 29 S HA -0.271 4.199 4.470 -0.000 0.000 0.309 29 S C 0.745 175.387 174.600 0.070 0.000 1.222 29 S CA 0.962 59.188 58.200 0.042 0.000 0.922 29 S CB -2.130 61.079 63.200 0.016 0.000 1.023 29 S HN 0.582 nan 8.310 nan 0.000 0.591 30 F N 2.852 122.754 119.950 -0.080 0.000 2.373 30 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 30 F C 2.078 177.828 175.800 -0.084 0.000 1.080 30 F CA 1.348 59.291 58.000 -0.095 0.000 1.417 30 F CB -0.187 38.771 39.000 -0.070 0.000 1.070 30 F HN 0.340 nan 8.300 nan 0.000 0.546 31 R N -0.705 119.740 120.500 -0.092 0.000 2.066 31 R HA 0.106 4.446 4.340 -0.000 0.000 0.224 31 R C 1.681 177.885 176.300 -0.160 0.000 1.122 31 R CA 1.037 57.018 56.100 -0.199 0.000 0.974 31 R CB -1.414 28.821 30.300 -0.108 0.000 0.871 31 R HN 0.141 nan 8.270 nan 0.000 0.435 32 S N 1.557 117.203 115.700 -0.090 0.000 2.967 32 S HA 0.145 4.615 4.470 -0.000 0.000 0.254 32 S C 0.346 174.899 174.600 -0.079 0.000 1.089 32 S CA -0.162 57.994 58.200 -0.074 0.000 1.183 32 S CB -0.256 62.920 63.200 -0.041 0.000 0.848 32 S HN -0.058 nan 8.310 nan 0.000 0.477 33 V N 1.858 121.700 119.914 -0.121 0.000 2.966 33 V HA 0.569 4.688 4.120 -0.000 0.000 0.317 33 V C 0.240 176.261 176.094 -0.122 0.000 1.070 33 V CA -0.667 61.561 62.300 -0.120 0.000 1.008 33 V CB 2.044 33.787 31.823 -0.134 0.000 1.070 33 V HN 0.440 nan 8.190 nan 0.000 0.457 34 T N 1.356 115.854 114.554 -0.094 0.000 2.985 34 T HA 0.616 4.966 4.350 -0.000 0.000 0.315 34 T C -0.822 173.780 174.700 -0.164 0.000 1.001 34 T CA -0.172 61.867 62.100 -0.102 0.000 1.016 34 T CB 0.597 69.448 68.868 -0.030 0.000 0.993 34 T HN 0.310 nan 8.240 nan 0.000 0.454 35 I N 4.395 124.904 120.570 -0.102 0.000 2.330 35 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 35 I C -0.107 176.000 176.117 -0.018 0.000 1.001 35 I CA -0.909 60.324 61.300 -0.111 0.000 1.193 35 I CB 0.832 38.816 38.000 -0.026 0.000 1.345 35 I HN 0.618 nan 8.210 nan 0.000 0.461 36 H N 4.935 124.092 119.070 0.146 0.000 2.527 36 H HA 0.195 4.751 4.556 -0.000 0.000 0.321 36 H C -1.052 174.275 175.328 -0.000 0.000 1.087 36 H CA -0.573 55.607 56.048 0.220 0.000 1.337 36 H CB 0.686 30.598 29.762 0.249 0.000 1.440 36 H HN 0.476 nan 8.280 nan 0.000 0.490 37 W N 2.288 123.720 121.300 0.220 0.000 2.496 37 W HA 0.362 5.022 4.660 -0.000 0.000 0.327 37 W C -0.590 175.946 176.519 0.030 0.000 1.086 37 W CA -0.274 57.175 57.345 0.172 0.000 1.222 37 W CB 0.915 30.444 29.460 0.115 0.000 1.304 37 W HN 0.460 nan 8.180 nan 0.000 0.547 38 Y N 1.439 122.056 120.300 0.529 0.000 2.512 38 Y HA 0.493 5.042 4.550 -0.000 0.000 0.348 38 Y C -0.090 176.036 175.900 0.378 0.000 0.990 38 Y CA -1.457 56.885 58.100 0.404 0.000 1.033 38 Y CB 2.188 40.867 38.460 0.367 0.000 1.259 38 Y HN 0.213 nan 8.280 nan 0.000 0.461 39 R N 2.294 123.007 120.500 0.354 0.000 2.494 39 R HA 0.419 4.759 4.340 -0.000 0.000 0.305 39 R C -1.479 174.848 176.300 0.045 0.000 0.959 39 R CA -0.694 55.420 56.100 0.024 0.000 0.864 39 R CB 1.472 31.748 30.300 -0.041 0.000 1.159 39 R HN 0.820 nan 8.270 nan 0.000 0.446 40 Q N 4.286 124.082 119.800 -0.006 0.000 2.320 40 Q HA 0.278 4.618 4.340 -0.000 0.000 0.268 40 Q C -0.773 175.216 176.000 -0.017 0.000 1.023 40 Q CA -0.861 54.960 55.803 0.031 0.000 0.744 40 Q CB 1.270 30.091 28.738 0.140 0.000 1.246 40 Q HN 0.394 nan 8.270 nan 0.000 0.462 41 K N 3.011 123.401 120.400 -0.017 0.000 2.583 41 K HA 0.276 4.596 4.320 -0.000 0.000 0.266 41 K C -1.654 174.949 176.600 0.005 0.000 1.037 41 K CA -1.449 54.833 56.287 -0.008 0.000 0.996 41 K CB -0.329 32.171 32.500 0.001 0.000 1.307 41 K HN 0.427 nan 8.250 nan 0.000 0.502 42 P HA -0.116 nan 4.420 nan 0.000 0.208 42 P C 0.285 177.589 177.300 0.006 0.000 1.189 42 P CA 1.578 64.686 63.100 0.014 0.000 0.931 42 P CB 0.199 31.910 31.700 0.018 0.000 0.783 43 N N -1.672 117.029 118.700 0.001 0.000 2.351 43 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 43 N C 0.013 175.515 175.510 -0.014 0.000 1.241 43 N CA 0.062 53.108 53.050 -0.007 0.000 0.883 43 N CB 0.289 38.773 38.487 -0.005 0.000 1.202 43 N HN 0.219 nan 8.380 nan 0.000 0.512 44 Q N -0.282 119.510 119.800 -0.013 0.000 2.169 44 Q HA 0.466 4.806 4.340 -0.000 0.000 0.234 44 Q C 1.215 177.195 176.000 -0.034 0.000 0.980 44 Q CA -0.588 55.205 55.803 -0.016 0.000 0.941 44 Q CB 0.689 29.424 28.738 -0.006 0.000 1.199 44 Q HN 0.197 nan 8.270 nan 0.000 0.496 45 G N 0.079 108.857 108.800 -0.036 0.000 2.519 45 G HA2 0.196 4.156 3.960 -0.000 0.000 0.161 45 G HA3 0.196 4.156 3.960 -0.000 0.000 0.161 45 G C -0.876 173.977 174.900 -0.077 0.000 1.671 45 G CA 0.063 45.125 45.100 -0.063 0.000 1.028 45 G HN 0.350 nan 8.290 nan 0.000 0.486 46 L N 0.213 121.389 121.223 -0.079 0.000 2.541 46 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 46 L C -0.325 176.603 176.870 0.095 0.000 0.966 46 L CA -0.579 54.215 54.840 -0.077 0.000 0.871 46 L CB 1.760 43.627 42.059 -0.320 0.000 1.232 46 L HN 0.814 nan 8.230 nan 0.000 0.408 47 E N 3.142 123.466 120.200 0.207 0.000 2.232 47 E HA 0.427 4.777 4.350 -0.000 0.000 0.264 47 E C -0.929 175.947 176.600 0.460 0.000 0.973 47 E CA -0.838 55.738 56.400 0.295 0.000 0.849 47 E CB 1.843 31.635 29.700 0.153 0.000 1.198 47 E HN 0.314 nan 8.360 nan 0.000 0.407 48 F N 1.526 121.563 119.950 0.145 0.000 2.410 48 F HA 0.275 4.802 4.527 -0.000 0.000 0.334 48 F C -0.201 175.518 175.800 -0.134 0.000 1.134 48 F CA -0.271 57.574 58.000 -0.258 0.000 1.227 48 F CB 0.603 39.450 39.000 -0.256 0.000 1.194 48 F HN 0.527 nan 8.300 nan 0.000 0.571 49 L N 2.675 123.061 121.223 -1.396 0.000 2.920 49 L HA 0.399 4.739 4.340 -0.000 0.000 0.168 49 L C -0.522 175.572 176.870 -1.293 0.000 1.141 49 L CA -0.182 54.104 54.840 -0.925 0.000 0.859 49 L CB -0.002 41.908 42.059 -0.248 0.000 1.398 49 L HN 0.483 nan 8.230 nan 0.000 0.517 50 L N -1.639 119.059 121.223 -0.875 0.000 2.654 50 L HA 0.381 4.721 4.340 -0.000 0.000 0.257 50 L C -1.720 175.520 176.870 0.617 0.000 1.093 50 L CA -0.849 53.928 54.840 -0.106 0.000 0.903 50 L CB 2.587 44.732 42.059 0.144 0.000 1.520 50 L HN 0.058 nan 8.230 nan 0.000 0.402 51 Y N -1.195 119.406 120.300 0.502 0.000 2.477 51 Y HA 0.881 5.431 4.550 -0.000 0.000 0.347 51 Y C -1.373 174.701 175.900 0.290 0.000 0.981 51 Y CA -1.363 57.048 58.100 0.519 0.000 1.033 51 Y CB 1.738 40.592 38.460 0.657 0.000 1.245 51 Y HN 0.143 nan 8.280 nan 0.000 0.455 52 V N 4.396 124.424 119.914 0.190 0.000 2.715 52 V HA 0.181 4.301 4.120 -0.000 0.000 0.310 52 V C 0.171 176.183 176.094 -0.137 0.000 1.054 52 V CA -0.831 61.483 62.300 0.023 0.000 0.928 52 V CB 1.921 33.803 31.823 0.098 0.000 1.007 52 V HN 0.864 nan 8.190 nan 0.000 0.437 53 L N 4.327 125.435 121.223 -0.192 0.000 2.645 53 L HA 0.486 4.826 4.340 -0.000 0.000 0.234 53 L C 1.517 178.265 176.870 -0.202 0.000 1.165 53 L CA 1.127 55.845 54.840 -0.203 0.000 0.944 53 L CB -1.290 40.655 42.059 -0.189 0.000 1.149 53 L HN 1.050 nan 8.230 nan 0.000 0.446 54 A N -1.337 121.348 122.820 -0.226 0.000 2.829 54 A HA -0.236 4.084 4.320 -0.000 0.000 0.267 54 A C 0.699 178.015 177.584 -0.446 0.000 1.370 54 A CA 1.480 53.284 52.037 -0.388 0.000 0.900 54 A CB -2.609 16.153 19.000 -0.395 0.000 1.044 54 A HN 0.443 nan 8.150 nan 0.000 0.691 55 T N -0.332 114.044 114.554 -0.296 0.000 3.313 55 T HA 0.455 4.805 4.350 -0.000 0.000 0.333 55 T C -2.711 171.855 174.700 -0.223 0.000 0.904 55 T CA -0.536 61.415 62.100 -0.248 0.000 1.079 55 T CB 1.718 70.475 68.868 -0.185 0.000 1.017 55 T HN 0.027 nan 8.240 nan 0.000 0.471 56 P HA -0.133 nan 4.420 nan 0.000 0.029 56 P C 0.857 177.937 177.300 -0.367 0.000 0.582 56 P CA 0.880 63.700 63.100 -0.466 0.000 1.014 56 P CB -0.702 30.631 31.700 -0.612 0.000 1.832 57 T N -0.929 113.526 114.554 -0.164 0.000 3.155 57 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 57 T C 0.722 175.496 174.700 0.123 0.000 1.160 57 T CA 0.192 62.282 62.100 -0.016 0.000 1.075 57 T CB -0.679 68.181 68.868 -0.013 0.000 0.921 57 T HN 0.467 nan 8.240 nan 0.000 0.533 58 H N -0.122 118.990 119.070 0.070 0.000 2.690 58 H HA -0.126 4.430 4.556 -0.000 0.000 0.309 58 H C 0.167 175.655 175.328 0.267 0.000 1.138 58 H CA 0.330 56.436 56.048 0.097 0.000 1.142 58 H CB -2.170 27.592 29.762 -0.000 0.000 1.410 58 H HN 0.469 nan 8.280 nan 0.000 0.409 59 I N 1.638 122.412 120.570 0.340 0.000 2.742 59 I HA -0.081 4.088 4.170 -0.000 0.000 0.287 59 I C 1.277 177.680 176.117 0.476 0.000 1.186 59 I CA 0.834 62.379 61.300 0.409 0.000 1.417 59 I CB -0.159 38.016 38.000 0.293 0.000 1.377 59 I HN 0.089 nan 8.210 nan 0.000 0.556 60 F N 5.286 125.319 119.950 0.139 0.000 2.575 60 F HA 0.671 5.198 4.527 -0.000 0.000 0.330 60 F C -0.670 175.189 175.800 0.098 0.000 1.056 60 F CA -1.629 56.442 58.000 0.119 0.000 0.964 60 F CB 1.081 40.155 39.000 0.123 0.000 1.258 60 F HN 0.113 nan 8.300 nan 0.000 0.484 61 L N 3.359 124.652 121.223 0.116 0.000 2.259 61 L HA 0.383 4.723 4.340 -0.000 0.000 0.288 61 L C -1.119 175.755 176.870 0.007 0.000 1.051 61 L CA -0.604 54.233 54.840 -0.005 0.000 0.824 61 L CB -0.061 42.007 42.059 0.015 0.000 1.206 61 L HN 0.607 nan 8.230 nan 0.000 0.429 62 D N 5.356 125.687 120.400 -0.113 0.000 2.278 62 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 62 D C -0.601 175.676 176.300 -0.039 0.000 1.052 62 D CA -0.464 53.505 54.000 -0.051 0.000 0.834 62 D CB 1.636 42.368 40.800 -0.113 0.000 1.194 62 D HN 0.530 nan 8.370 nan 0.000 0.481 63 K N 1.089 121.495 120.400 0.010 0.000 2.575 63 K HA 0.309 4.629 4.320 -0.000 0.000 0.236 63 K C -0.804 175.822 176.600 0.043 0.000 0.976 63 K CA -0.761 55.535 56.287 0.015 0.000 0.985 63 K CB 0.658 33.172 32.500 0.024 0.000 1.198 63 K HN 0.342 nan 8.250 nan 0.000 0.464 64 E N 2.725 122.940 120.200 0.025 0.000 2.055 64 E HA -0.322 4.028 4.350 -0.000 0.000 0.251 64 E C -0.908 175.791 176.600 0.166 0.000 1.718 64 E CA 1.273 57.702 56.400 0.049 0.000 0.881 64 E CB -1.759 27.988 29.700 0.079 0.000 0.890 64 E HN 0.832 nan 8.360 nan 0.000 0.319 65 Y N -1.093 119.211 120.300 0.007 0.000 4.929 65 Y HA -0.327 4.223 4.550 -0.000 0.000 0.253 65 Y C 0.563 176.468 175.900 0.008 0.000 0.946 65 Y CA 1.824 59.929 58.100 0.008 0.000 1.905 65 Y CB -0.792 37.670 38.460 0.004 0.000 1.400 65 Y HN 0.644 nan 8.280 nan 0.000 0.531 66 K N 0.790 121.276 120.400 0.144 0.000 2.468 66 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 66 K C -1.032 175.620 176.600 0.087 0.000 0.932 66 K CA -0.905 55.443 56.287 0.101 0.000 0.794 66 K CB 1.417 33.970 32.500 0.090 0.000 1.241 66 K HN -0.061 nan 8.250 nan 0.000 0.428 67 K N 4.109 124.556 120.400 0.078 0.000 2.281 67 K HA 0.306 4.626 4.320 -0.000 0.000 0.272 67 K C 0.506 177.213 176.600 0.179 0.000 1.048 67 K CA -0.451 55.917 56.287 0.134 0.000 0.898 67 K CB 1.175 33.728 32.500 0.089 0.000 1.128 67 K HN 0.325 nan 8.250 nan 0.000 0.460 68 M N 1.206 120.955 119.600 0.248 0.000 2.657 68 M HA 0.153 4.633 4.480 -0.000 0.000 0.262 68 M C -0.081 176.377 176.300 0.265 0.000 1.213 68 M CA 1.243 56.703 55.300 0.266 0.000 1.182 68 M CB 0.057 32.731 32.600 0.123 0.000 1.303 68 M HN 0.584 nan 8.290 nan 0.000 0.501 69 E N -0.812 119.491 120.200 0.172 0.000 2.392 69 E HA 0.681 5.031 4.350 -0.000 0.000 0.279 69 E C -1.506 175.100 176.600 0.009 0.000 0.964 69 E CA -0.607 55.753 56.400 -0.067 0.000 0.777 69 E CB 2.585 32.203 29.700 -0.138 0.000 1.249 69 E HN 0.131 nan 8.360 nan 0.000 0.449 70 A N 1.059 123.797 122.820 -0.136 0.000 2.386 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.311 70 A C -0.666 176.881 177.584 -0.062 0.000 1.068 70 A CA -0.719 51.324 52.037 0.010 0.000 0.743 70 A CB 1.450 20.483 19.000 0.056 0.000 1.258 70 A HN 0.514 nan 8.150 nan 0.000 0.429 71 S N 1.884 117.631 115.700 0.078 0.000 2.475 71 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 71 S C -0.507 174.167 174.600 0.123 0.000 1.119 71 S CA -0.547 57.723 58.200 0.116 0.000 1.085 71 S CB 1.088 64.433 63.200 0.243 0.000 1.028 71 S HN 0.718 nan 8.310 nan 0.000 0.489 72 K N 1.276 121.743 120.400 0.112 0.000 2.507 72 K HA 0.475 4.795 4.320 -0.000 0.000 0.284 72 K C -1.482 175.137 176.600 0.031 0.000 1.038 72 K CA -0.982 55.321 56.287 0.027 0.000 0.903 72 K CB 1.440 33.972 32.500 0.053 0.000 1.531 72 K HN 0.582 nan 8.250 nan 0.000 0.430 73 N N 1.552 120.223 118.700 -0.050 0.000 2.751 73 N HA 0.268 5.008 4.740 -0.000 0.000 0.234 73 N C -2.907 172.599 175.510 -0.008 0.000 1.403 73 N CA -1.101 51.926 53.050 -0.039 0.000 0.747 73 N CB 1.060 39.394 38.487 -0.255 0.000 1.326 73 N HN 0.240 nan 8.380 nan 0.000 0.532 74 P HA 0.132 nan 4.420 nan 0.000 0.327 74 P C 0.927 178.302 177.300 0.125 0.000 1.342 74 P CA 0.280 63.430 63.100 0.084 0.000 0.761 74 P CB 0.552 32.303 31.700 0.084 0.000 1.675 75 S N -2.032 113.724 115.700 0.092 0.000 2.497 75 S HA 0.159 4.629 4.470 -0.000 0.000 0.218 75 S C 1.655 176.293 174.600 0.063 0.000 1.023 75 S CA 0.350 58.599 58.200 0.080 0.000 0.913 75 S CB -0.993 62.234 63.200 0.044 0.000 0.800 75 S HN 0.348 nan 8.310 nan 0.000 0.505 76 A N 2.081 124.937 122.820 0.060 0.000 2.258 76 A HA 0.404 4.724 4.320 -0.000 0.000 0.206 76 A C 1.325 178.914 177.584 0.009 0.000 1.222 76 A CA 0.642 52.695 52.037 0.027 0.000 0.822 76 A CB -1.316 17.706 19.000 0.036 0.000 0.804 76 A HN 1.582 nan 8.150 nan 0.000 0.483 77 S N -2.416 113.313 115.700 0.049 0.000 3.682 77 S HA -0.169 4.301 4.470 -0.000 0.000 0.354 77 S C 0.085 174.627 174.600 -0.097 0.000 1.034 77 S CA 1.086 59.240 58.200 -0.077 0.000 1.084 77 S CB -2.788 60.233 63.200 -0.299 0.000 0.903 77 S HN 1.826 nan 8.310 nan 0.000 0.470 78 T N 0.177 114.841 114.554 0.183 0.000 2.864 78 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 78 T C -0.580 174.312 174.700 0.320 0.000 1.166 78 T CA 0.119 62.353 62.100 0.222 0.000 1.007 78 T CB 1.943 70.901 68.868 0.151 0.000 1.219 78 T HN 1.281 nan 8.240 nan 0.000 0.506 79 S N 2.476 118.374 115.700 0.329 0.000 2.472 79 S HA 0.786 5.256 4.470 -0.000 0.000 0.303 79 S C -0.562 174.248 174.600 0.349 0.000 1.099 79 S CA -0.830 57.571 58.200 0.335 0.000 1.077 79 S CB 0.735 64.177 63.200 0.404 0.000 1.031 79 S HN 0.687 nan 8.310 nan 0.000 0.487 80 I N 2.158 122.853 120.570 0.209 0.000 2.493 80 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 80 I C -1.052 174.972 176.117 -0.155 0.000 0.998 80 I CA -1.057 60.285 61.300 0.070 0.000 1.137 80 I CB 1.853 39.861 38.000 0.014 0.000 1.310 80 I HN 0.477 nan 8.210 nan 0.000 0.445 81 L N 5.363 126.314 121.223 -0.453 0.000 2.264 81 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 81 L C -0.237 176.304 176.870 -0.549 0.000 1.039 81 L CA 0.279 54.616 54.840 -0.838 0.000 0.829 81 L CB 1.083 42.184 42.059 -1.597 0.000 1.211 81 L HN 0.532 nan 8.230 nan 0.000 0.427 82 T N 6.318 120.591 114.554 -0.469 0.000 2.799 82 T HA 0.578 4.928 4.350 -0.000 0.000 0.286 82 T C -0.054 174.271 174.700 -0.624 0.000 0.973 82 T CA -0.067 61.736 62.100 -0.495 0.000 1.035 82 T CB 0.603 69.185 68.868 -0.477 0.000 0.932 82 T HN 0.340 nan 8.240 nan 0.000 0.469 83 I N 3.709 123.939 120.570 -0.567 0.000 2.418 83 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 83 I C -0.730 175.166 176.117 -0.368 0.000 1.008 83 I CA -0.971 60.057 61.300 -0.453 0.000 1.104 83 I CB 1.236 39.027 38.000 -0.349 0.000 1.264 83 I HN 0.616 nan 8.210 nan 0.000 0.438 84 Y N 2.857 123.121 120.300 -0.060 0.000 2.374 84 Y HA 0.223 4.773 4.550 -0.000 0.000 0.322 84 Y C 1.151 177.036 175.900 -0.024 0.000 1.275 84 Y CA -0.668 57.410 58.100 -0.036 0.000 1.307 84 Y CB 1.133 39.582 38.460 -0.017 0.000 1.282 84 Y HN 0.702 nan 8.280 nan 0.000 0.509 85 S N 0.514 116.313 115.700 0.165 0.000 3.339 85 S HA -0.221 4.249 4.470 -0.000 0.000 0.320 85 S C -0.748 173.887 174.600 0.057 0.000 0.870 85 S CA -0.183 58.068 58.200 0.085 0.000 1.365 85 S CB -2.098 61.145 63.200 0.072 0.000 1.157 85 S HN 0.588 nan 8.310 nan 0.000 0.516 86 L N 2.825 124.069 121.223 0.035 0.000 2.418 86 L HA 0.350 4.689 4.340 -0.000 0.000 0.274 86 L C 0.992 177.881 176.870 0.031 0.000 1.135 86 L CA 0.139 54.994 54.840 0.024 0.000 0.870 86 L CB 0.097 42.161 42.059 0.008 0.000 1.154 86 L HN 0.836 nan 8.230 nan 0.000 0.462 87 E N 1.078 121.301 120.200 0.038 0.000 2.336 87 E HA 0.247 4.597 4.350 -0.000 0.000 0.267 87 E C 0.123 176.751 176.600 0.046 0.000 0.906 87 E CA -0.825 55.598 56.400 0.038 0.000 0.781 87 E CB 1.726 31.449 29.700 0.037 0.000 1.261 87 E HN 0.373 nan 8.360 nan 0.000 0.436 88 E N 1.566 121.793 120.200 0.044 0.000 2.065 88 E HA -0.326 4.024 4.350 -0.000 0.000 0.201 88 E C 1.697 178.331 176.600 0.058 0.000 1.016 88 E CA 2.537 58.968 56.400 0.050 0.000 0.818 88 E CB -0.149 29.578 29.700 0.045 0.000 0.749 88 E HN 0.757 nan 8.360 nan 0.000 0.453 89 E N -0.324 119.907 120.200 0.052 0.000 2.273 89 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 89 E C 0.814 177.457 176.600 0.072 0.000 1.002 89 E CA 1.468 57.901 56.400 0.054 0.000 0.828 89 E CB -0.251 29.476 29.700 0.045 0.000 0.747 89 E HN 0.287 nan 8.360 nan 0.000 0.491 90 D N 1.221 121.672 120.400 0.086 0.000 2.349 90 D HA -0.047 4.593 4.640 -0.000 0.000 0.224 90 D C -0.059 176.350 176.300 0.182 0.000 1.029 90 D CA 0.363 54.441 54.000 0.129 0.000 0.879 90 D CB -0.020 40.843 40.800 0.104 0.000 0.906 90 D HN 0.404 nan 8.370 nan 0.000 0.528 91 E N 0.952 121.230 120.200 0.130 0.000 2.070 91 E HA 0.384 4.734 4.350 -0.000 0.000 0.282 91 E C -0.758 175.916 176.600 0.123 0.000 1.104 91 E CA -0.295 56.188 56.400 0.140 0.000 0.876 91 E CB 0.384 30.139 29.700 0.093 0.000 1.055 91 E HN 0.069 nan 8.360 nan 0.000 0.401 92 A N 4.417 127.339 122.820 0.169 0.000 2.511 92 A HA 0.381 4.701 4.320 -0.000 0.000 0.293 92 A C -1.116 176.403 177.584 -0.108 0.000 1.098 92 A CA -0.826 51.205 52.037 -0.010 0.000 0.643 92 A CB 0.600 19.523 19.000 -0.129 0.000 1.302 92 A HN 0.567 nan 8.150 nan 0.000 0.446 93 I N 0.827 121.287 120.570 -0.183 0.000 2.474 93 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 93 I C -1.106 174.809 176.117 -0.337 0.000 1.048 93 I CA 0.050 61.272 61.300 -0.130 0.000 1.383 93 I CB 0.489 38.475 38.000 -0.023 0.000 1.412 93 I HN 0.532 nan 8.210 nan 0.000 0.531 94 Y N 5.334 125.650 120.300 0.027 0.000 2.364 94 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 94 Y C -0.688 175.300 175.900 0.147 0.000 0.975 94 Y CA -0.703 57.533 58.100 0.227 0.000 1.089 94 Y CB 1.252 39.865 38.460 0.255 0.000 1.192 94 Y HN 0.290 nan 8.280 nan 0.000 0.454 95 Y N 1.374 121.980 120.300 0.510 0.000 2.485 95 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 95 Y C -0.108 175.805 175.900 0.022 0.000 0.998 95 Y CA -1.646 56.642 58.100 0.314 0.000 1.059 95 Y CB 1.704 40.362 38.460 0.330 0.000 1.234 95 Y HN 0.748 nan 8.280 nan 0.000 0.461 96 c N 1.420 119.867 118.600 -0.254 0.000 2.408 96 c HA 0.971 5.541 4.570 -0.000 0.000 0.321 96 c C -0.330 173.526 174.090 -0.391 0.000 1.245 96 c CA -0.457 55.339 56.329 -0.888 0.000 1.523 96 c CB -0.063 41.671 42.510 -1.295 0.000 2.178 96 c HN 0.948 nan 8.230 nan 0.000 0.488 97 S N 2.834 118.315 115.700 -0.366 0.000 2.625 97 S HA 0.923 5.393 4.470 -0.000 0.000 0.271 97 S C -1.122 173.342 174.600 -0.228 0.000 1.161 97 S CA -0.479 57.468 58.200 -0.423 0.000 0.820 97 S CB 1.441 63.980 63.200 -1.101 0.000 1.137 97 S HN 2.089 nan 8.310 nan 0.000 0.470 98 Y N -1.620 118.482 120.300 -0.330 0.000 2.744 98 Y HA 0.864 5.414 4.550 -0.000 0.000 0.330 98 Y C -0.539 175.348 175.900 -0.023 0.000 1.263 98 Y CA -0.926 57.062 58.100 -0.186 0.000 1.065 98 Y CB 0.675 39.066 38.460 -0.115 0.000 1.306 98 Y HN 1.051 nan 8.280 nan 0.000 0.459 99 G N 1.172 110.249 108.800 0.462 0.000 2.533 99 G HA2 0.387 4.347 3.960 -0.000 0.000 0.310 99 G HA3 0.387 4.347 3.960 -0.000 0.000 0.310 99 G C -1.330 173.838 174.900 0.448 0.000 1.266 99 G CA -0.787 44.667 45.100 0.590 0.000 0.967 99 G HN 0.630 nan 8.290 nan 0.000 0.493 100 E N 1.518 121.882 120.200 0.275 0.000 2.168 100 E HA 0.399 4.748 4.350 -0.000 0.000 0.254 100 E C 0.714 177.440 176.600 0.210 0.000 1.228 100 E CA 0.770 57.333 56.400 0.273 0.000 0.956 100 E CB 0.251 30.055 29.700 0.174 0.000 1.031 100 E HN 0.855 nan 8.360 nan 0.000 0.441 101 G N 1.118 110.023 108.800 0.176 0.000 2.316 101 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.468 101 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.468 101 G C 0.477 175.417 174.900 0.067 0.000 1.523 101 G CA -0.197 44.964 45.100 0.101 0.000 0.972 101 G HN 0.360 nan 8.290 nan 0.000 0.667 102 S N -0.900 114.820 115.700 0.034 0.000 2.377 102 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 102 S C 1.984 176.573 174.600 -0.020 0.000 1.030 102 S CA 1.864 60.071 58.200 0.013 0.000 0.970 102 S CB -0.108 63.097 63.200 0.008 0.000 0.830 102 S HN 2.027 nan 8.310 nan 0.000 0.473 103 S N 0.379 116.063 115.700 -0.026 0.000 2.561 103 S HA 0.687 5.157 4.470 -0.000 0.000 0.245 103 S C 0.451 174.995 174.600 -0.093 0.000 1.001 103 S CA -0.167 57.998 58.200 -0.058 0.000 1.002 103 S CB 0.234 63.413 63.200 -0.035 0.000 0.805 103 S HN 0.849 nan 8.310 nan 0.000 0.458 104 G N 0.325 109.058 108.800 -0.113 0.000 2.570 104 G HA2 0.590 4.550 3.960 -0.000 0.000 0.310 104 G HA3 0.590 4.550 3.960 -0.000 0.000 0.310 104 G C -1.961 172.868 174.900 -0.119 0.000 1.266 104 G CA -0.826 44.191 45.100 -0.139 0.000 0.825 104 G HN 0.300 nan 8.290 nan 0.000 0.483 105 F N 0.288 120.266 119.950 0.046 0.000 2.831 105 F HA 0.285 4.812 4.527 -0.000 0.000 0.346 105 F C 0.585 176.402 175.800 0.028 0.000 1.224 105 F CA -0.601 57.420 58.000 0.034 0.000 1.048 105 F CB 2.383 41.394 39.000 0.017 0.000 1.339 105 F HN 0.726 nan 8.300 nan 0.000 0.514 106 H N 2.569 121.743 119.070 0.173 0.000 2.551 106 H HA 0.122 4.678 4.556 -0.000 0.000 0.266 106 H C 0.267 175.597 175.328 0.004 0.000 0.977 106 H CA 0.547 56.635 56.048 0.067 0.000 1.163 106 H CB 0.199 29.974 29.762 0.021 0.000 1.381 106 H HN 0.373 nan 8.280 nan 0.000 0.581 107 K N 0.335 120.735 120.400 0.000 0.000 6.088 107 K HA -0.142 4.178 4.320 -0.000 0.000 0.624 107 K C -1.654 174.845 176.600 -0.168 0.000 1.685 107 K CA 0.630 56.758 56.287 -0.265 0.000 1.516 107 K CB -1.358 30.991 32.500 -0.252 0.000 1.815 107 K HN 0.153 nan 8.250 nan 0.000 0.319 108 V N 6.089 125.753 119.914 -0.417 0.000 2.398 108 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 108 V C 0.167 176.046 176.094 -0.358 0.000 1.026 108 V CA -0.450 61.654 62.300 -0.327 0.000 0.868 108 V CB 0.716 32.192 31.823 -0.577 0.000 0.982 108 V HN 0.511 nan 8.190 nan 0.000 0.443 109 F N 2.245 122.084 119.950 -0.185 0.000 2.594 109 F HA 0.845 5.372 4.527 -0.000 0.000 0.335 109 F C 0.579 176.354 175.800 -0.043 0.000 1.058 109 F CA -0.388 57.539 58.000 -0.122 0.000 0.981 109 F CB 1.865 40.776 39.000 -0.147 0.000 1.289 109 F HN 0.547 nan 8.300 nan 0.000 0.490 110 A N 0.784 123.756 122.820 0.254 0.000 2.284 110 A HA 0.581 4.901 4.320 -0.000 0.000 0.317 110 A C 0.661 178.366 177.584 0.202 0.000 1.120 110 A CA -0.411 51.718 52.037 0.155 0.000 0.900 110 A CB 0.551 19.596 19.000 0.075 0.000 1.319 110 A HN 0.762 nan 8.150 nan 0.000 0.494 111 E N -0.072 120.174 120.200 0.078 0.000 2.110 111 E HA 0.311 4.661 4.350 -0.000 0.000 0.193 111 E C 1.010 177.560 176.600 -0.084 0.000 0.988 111 E CA 1.441 57.859 56.400 0.030 0.000 0.804 111 E CB -0.304 29.390 29.700 -0.011 0.000 0.745 111 E HN 1.549 nan 8.360 nan 0.000 0.458 112 G N -0.819 107.875 108.800 -0.176 0.000 2.705 112 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 112 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 112 G C -0.378 174.350 174.900 -0.285 0.000 1.285 112 G CA -0.300 44.461 45.100 -0.564 0.000 0.800 112 G HN 0.078 nan 8.290 nan 0.000 0.611 113 T N 1.867 116.332 114.554 -0.148 0.000 2.881 113 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 113 T C 0.143 174.900 174.700 0.095 0.000 0.990 113 T CA -0.617 61.480 62.100 -0.005 0.000 0.976 113 T CB 1.489 70.396 68.868 0.065 0.000 0.970 113 T HN 0.714 nan 8.240 nan 0.000 0.438 114 K N 3.722 124.153 120.400 0.052 0.000 2.312 114 K HA 0.358 4.678 4.320 -0.000 0.000 0.287 114 K C -0.410 176.272 176.600 0.136 0.000 1.062 114 K CA -0.708 55.640 56.287 0.103 0.000 0.934 114 K CB 0.433 32.953 32.500 0.034 0.000 1.027 114 K HN 0.355 nan 8.250 nan 0.000 0.478 115 L N 6.744 128.117 121.223 0.249 0.000 2.319 115 L HA 0.307 4.647 4.340 -0.000 0.000 0.280 115 L C -0.730 176.205 176.870 0.109 0.000 1.099 115 L CA 0.203 55.134 54.840 0.153 0.000 0.828 115 L CB 0.568 42.728 42.059 0.168 0.000 1.150 115 L HN 0.557 nan 8.230 nan 0.000 0.442 116 I N 6.097 126.701 120.570 0.057 0.000 2.330 116 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 116 I C -0.452 175.690 176.117 0.042 0.000 1.001 116 I CA -0.795 60.535 61.300 0.049 0.000 1.193 116 I CB 1.655 39.677 38.000 0.036 0.000 1.345 116 I HN 0.259 nan 8.210 nan 0.000 0.461 117 V N 8.035 127.980 119.914 0.051 0.000 2.498 117 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 117 V C 0.127 176.250 176.094 0.047 0.000 1.048 117 V CA -0.130 62.197 62.300 0.044 0.000 0.967 117 V CB 1.376 33.228 31.823 0.049 0.000 0.988 117 V HN 0.439 nan 8.190 nan 0.000 0.473 118 I N 7.314 127.906 120.570 0.036 0.000 2.439 118 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 118 I C -2.465 173.670 176.117 0.029 0.000 1.021 118 I CA -1.773 59.551 61.300 0.039 0.000 1.091 118 I CB 1.752 39.766 38.000 0.024 0.000 1.242 118 I HN 0.439 nan 8.210 nan 0.000 0.439 119 P HA 0.250 nan 4.420 nan 0.000 0.333 119 P C -0.407 176.906 177.300 0.022 0.000 1.315 119 P CA -0.506 62.612 63.100 0.030 0.000 0.746 119 P CB 0.468 32.190 31.700 0.037 0.000 1.575 120 S N -0.840 114.872 115.700 0.020 0.000 2.632 120 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 120 S C 0.151 174.764 174.600 0.022 0.000 1.260 120 S CA 0.102 58.311 58.200 0.014 0.000 1.010 120 S CB 0.933 64.140 63.200 0.011 0.000 0.965 120 S HN 0.678 nan 8.310 nan 0.000 0.534 121 D N -0.257 120.151 120.400 0.014 0.000 3.538 121 D HA -0.056 4.584 4.640 -0.000 0.000 0.543 121 D C -0.749 175.556 176.300 0.007 0.000 0.411 121 D CA 0.270 54.284 54.000 0.024 0.000 0.983 121 D CB -0.357 40.473 40.800 0.051 0.000 1.426 121 D HN 0.713 nan 8.370 nan 0.000 0.238 122 K N -0.143 120.245 120.400 -0.020 0.000 2.533 122 K HA 0.557 4.877 4.320 -0.000 0.000 0.272 122 K C -0.686 175.882 176.600 -0.053 0.000 0.985 122 K CA -0.821 55.438 56.287 -0.046 0.000 0.876 122 K CB 2.310 34.748 32.500 -0.103 0.000 1.452 122 K HN -0.161 nan 8.250 nan 0.000 0.439 123 R N 1.909 122.378 120.500 -0.051 0.000 3.026 123 R HA 0.343 4.683 4.340 -0.000 0.000 0.317 123 R C -0.856 175.410 176.300 -0.057 0.000 1.278 123 R CA -0.137 55.936 56.100 -0.044 0.000 1.407 123 R CB -1.067 29.217 30.300 -0.026 0.000 1.368 123 R HN 0.744 nan 8.270 nan 0.000 0.612 124 L N 0.875 122.041 121.223 -0.094 0.000 3.512 124 L HA -0.234 4.106 4.340 -0.000 0.000 0.446 124 L C -0.443 176.370 176.870 -0.095 0.000 1.290 124 L CA 0.725 55.498 54.840 -0.111 0.000 0.871 124 L CB -0.999 41.020 42.059 -0.068 0.000 1.767 124 L HN 0.563 nan 8.230 nan 0.000 0.855 125 D N 1.483 121.814 120.400 -0.115 0.000 2.451 125 D HA 0.410 5.050 4.640 -0.000 0.000 0.254 125 D C 0.952 177.235 176.300 -0.028 0.000 1.204 125 D CA 1.507 55.474 54.000 -0.055 0.000 0.896 125 D CB 0.828 41.607 40.800 -0.035 0.000 1.136 125 D HN 0.603 nan 8.370 nan 0.000 0.499 126 A N 4.616 127.443 122.820 0.012 0.000 6.226 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.254 126 A C 1.049 178.656 177.584 0.038 0.000 2.160 126 A CA 0.897 52.961 52.037 0.046 0.000 0.705 126 A CB -1.124 17.936 19.000 0.099 0.000 1.036 126 A HN 0.676 nan 8.150 nan 0.000 0.366 127 D N -1.129 119.317 120.400 0.076 0.000 2.202 127 D HA 0.318 4.958 4.640 -0.000 0.000 0.214 127 D C 1.676 178.048 176.300 0.119 0.000 0.967 127 D CA 2.584 56.630 54.000 0.077 0.000 0.871 127 D CB -0.417 40.432 40.800 0.082 0.000 1.020 127 D HN 2.354 nan 8.370 nan 0.000 0.474 128 I N 1.160 121.868 120.570 0.229 0.000 5.903 128 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 128 I C 0.315 176.648 176.117 0.360 0.000 1.818 128 I CA 0.302 61.857 61.300 0.425 0.000 2.037 128 I CB -2.577 35.647 38.000 0.374 0.000 3.408 128 I HN 0.114 nan 8.210 nan 0.000 0.169 129 S N -0.809 115.058 115.700 0.278 0.000 2.566 129 S HA 0.922 5.392 4.470 -0.000 0.000 0.298 129 S C -2.757 172.006 174.600 0.271 0.000 1.083 129 S CA -1.444 56.882 58.200 0.210 0.000 0.978 129 S CB 1.870 65.139 63.200 0.114 0.000 1.073 129 S HN 0.713 nan 8.310 nan 0.000 0.491 130 P HA 0.137 nan 4.420 nan 0.000 0.261 130 P C -0.834 176.595 177.300 0.216 0.000 1.173 130 P CA 0.143 63.415 63.100 0.287 0.000 0.760 130 P CB 0.200 31.941 31.700 0.068 0.000 0.783 131 K N 6.185 126.725 120.400 0.234 0.000 2.419 131 K HA 0.411 4.731 4.320 -0.000 0.000 0.244 131 K C -2.658 174.025 176.600 0.139 0.000 1.045 131 K CA -2.738 53.638 56.287 0.149 0.000 1.004 131 K CB -0.179 32.395 32.500 0.123 0.000 1.376 131 K HN 0.184 nan 8.250 nan 0.000 0.460 132 P HA 0.091 nan 4.420 nan 0.000 0.271 132 P C -1.028 176.330 177.300 0.097 0.000 1.238 132 P CA -0.123 63.038 63.100 0.102 0.000 0.794 132 P CB 0.633 32.355 31.700 0.037 0.000 0.959 133 T N 0.269 114.894 114.554 0.118 0.000 4.124 133 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 133 T C -0.692 174.133 174.700 0.209 0.000 0.676 133 T CA -0.474 61.693 62.100 0.112 0.000 0.903 133 T CB -1.085 67.879 68.868 0.161 0.000 1.257 133 T HN 0.087 nan 8.240 nan 0.000 0.466 134 I N 3.650 124.237 120.570 0.029 0.000 3.004 134 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 134 I C -0.204 175.993 176.117 0.133 0.000 1.144 134 I CA -0.352 60.955 61.300 0.011 0.000 1.353 134 I CB 0.572 38.216 38.000 -0.593 0.000 1.417 134 I HN 0.469 nan 8.210 nan 0.000 0.602 135 F N 3.275 123.278 119.950 0.088 0.000 2.547 135 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 135 F C -0.159 175.823 175.800 0.303 0.000 1.121 135 F CA -0.555 57.547 58.000 0.171 0.000 0.911 135 F CB 1.314 40.432 39.000 0.196 0.000 1.179 135 F HN 0.100 nan 8.300 nan 0.000 0.443 136 L N 4.633 126.034 121.223 0.297 0.000 2.397 136 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 136 L C -1.944 175.102 176.870 0.294 0.000 1.148 136 L CA -1.738 53.278 54.840 0.293 0.000 0.825 136 L CB 0.290 42.435 42.059 0.143 0.000 1.117 136 L HN 0.379 nan 8.230 nan 0.000 0.456 137 P HA -0.063 nan 4.420 nan 0.000 0.269 137 P C -0.602 176.795 177.300 0.160 0.000 1.211 137 P CA -0.040 63.196 63.100 0.228 0.000 0.781 137 P CB 0.487 32.313 31.700 0.210 0.000 0.877 138 S N 0.804 116.582 115.700 0.129 0.000 2.465 138 S HA 0.108 4.578 4.470 -0.000 0.000 0.279 138 S C 1.364 176.015 174.600 0.085 0.000 1.201 138 S CA -0.710 57.549 58.200 0.098 0.000 1.053 138 S CB -0.131 63.117 63.200 0.080 0.000 0.953 138 S HN 0.177 nan 8.310 nan 0.000 0.488 139 V N 5.786 125.743 119.914 0.071 0.000 2.546 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.254 139 V C 2.626 178.753 176.094 0.055 0.000 1.076 139 V CA 2.270 64.605 62.300 0.058 0.000 1.087 139 V CB -1.376 30.473 31.823 0.044 0.000 0.674 139 V HN 0.946 nan 8.190 nan 0.000 0.470 140 A N 0.788 123.642 122.820 0.057 0.000 1.930 140 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 140 A C 2.251 179.884 177.584 0.081 0.000 1.175 140 A CA 1.735 53.807 52.037 0.057 0.000 0.627 140 A CB -0.298 18.734 19.000 0.054 0.000 0.815 140 A HN 0.790 nan 8.150 nan 0.000 0.443 141 E N -0.853 119.407 120.200 0.100 0.000 2.021 141 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 141 E C 1.852 178.527 176.600 0.125 0.000 0.980 141 E CA 1.385 57.871 56.400 0.143 0.000 0.803 141 E CB -1.058 28.712 29.700 0.118 0.000 0.766 141 E HN 0.365 nan 8.360 nan 0.000 0.449 142 T N 1.716 116.328 114.554 0.097 0.000 2.592 142 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 142 T C 1.783 176.517 174.700 0.056 0.000 1.060 142 T CA 1.759 63.906 62.100 0.080 0.000 1.167 142 T CB -0.597 68.314 68.868 0.070 0.000 0.863 142 T HN 0.186 nan 8.240 nan 0.000 0.431 143 N N 0.617 119.342 118.700 0.042 0.000 2.036 143 N HA -0.072 4.668 4.740 -0.000 0.000 0.195 143 N C 1.728 177.231 175.510 -0.013 0.000 1.037 143 N CA 1.151 54.211 53.050 0.017 0.000 0.855 143 N CB -0.276 38.221 38.487 0.015 0.000 1.033 143 N HN 0.199 nan 8.380 nan 0.000 0.423 144 L N -0.329 120.876 121.223 -0.030 0.000 2.253 144 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 144 L C 1.270 177.963 176.870 -0.295 0.000 1.078 144 L CA 1.166 55.915 54.840 -0.153 0.000 0.805 144 L CB -0.628 41.324 42.059 -0.180 0.000 0.963 144 L HN 0.287 nan 8.230 nan 0.000 0.459 145 H N -0.791 118.293 119.070 0.023 0.000 2.755 145 H HA 0.061 4.617 4.556 -0.000 0.000 0.273 145 H C 0.486 175.832 175.328 0.030 0.000 1.055 145 H CA -0.093 55.969 56.048 0.025 0.000 1.191 145 H CB 0.798 30.574 29.762 0.024 0.000 1.536 145 H HN -0.034 nan 8.280 nan 0.000 0.529 146 K N 1.442 121.903 120.400 0.102 0.000 3.016 146 K HA -0.156 4.164 4.320 -0.000 0.000 0.262 146 K C -0.884 175.777 176.600 0.102 0.000 1.043 146 K CA 0.843 57.180 56.287 0.082 0.000 0.761 146 K CB -1.596 30.940 32.500 0.060 0.000 1.230 146 K HN 0.228 nan 8.250 nan 0.000 0.485 147 T N -1.189 113.442 114.554 0.127 0.000 2.916 147 T HA 0.801 5.151 4.350 -0.000 0.000 0.292 147 T C -0.002 174.765 174.700 0.111 0.000 1.055 147 T CA -0.346 61.822 62.100 0.112 0.000 1.009 147 T CB 2.065 70.993 68.868 0.100 0.000 1.118 147 T HN 0.350 nan 8.240 nan 0.000 0.497 148 G N 0.388 109.257 108.800 0.115 0.000 2.659 148 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 148 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 148 G C -1.313 173.672 174.900 0.142 0.000 1.369 148 G CA -0.535 44.647 45.100 0.137 0.000 0.937 148 G HN 0.692 nan 8.290 nan 0.000 0.485 149 T N 0.275 114.925 114.554 0.159 0.000 2.909 149 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 149 T C -1.464 173.397 174.700 0.268 0.000 1.073 149 T CA -0.296 61.886 62.100 0.136 0.000 0.999 149 T CB 1.511 70.415 68.868 0.060 0.000 1.098 149 T HN 0.818 nan 8.240 nan 0.000 0.477 150 Y N 1.301 121.747 120.300 0.243 0.000 2.571 150 Y HA 0.848 5.398 4.550 -0.000 0.000 0.341 150 Y C -1.673 174.561 175.900 0.557 0.000 1.076 150 Y CA -1.674 56.605 58.100 0.298 0.000 1.029 150 Y CB 0.881 39.167 38.460 -0.289 0.000 1.308 150 Y HN 0.736 nan 8.280 nan 0.000 0.461 151 L N -0.182 121.693 121.223 1.086 0.000 2.510 151 L HA 0.924 5.264 4.340 -0.000 0.000 0.252 151 L C -1.050 176.427 176.870 1.011 0.000 1.091 151 L CA -1.235 54.243 54.840 1.063 0.000 0.888 151 L CB 2.340 44.797 42.059 0.663 0.000 1.507 151 L HN 1.044 nan 8.230 nan 0.000 0.407 152 c N 0.217 119.285 118.600 0.781 0.000 3.287 152 c HA 0.561 5.131 4.570 -0.000 0.000 0.260 152 c C -0.084 174.244 174.090 0.397 0.000 1.133 152 c CA -0.722 55.925 56.329 0.530 0.000 1.402 152 c CB -0.548 42.262 42.510 0.501 0.000 1.832 152 c HN 0.815 nan 8.230 nan 0.000 0.509 153 L N 3.517 124.959 121.223 0.365 0.000 2.500 153 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 153 L C -0.439 176.599 176.870 0.280 0.000 1.149 153 L CA 0.223 55.255 54.840 0.320 0.000 0.897 153 L CB 0.347 42.562 42.059 0.261 0.000 1.178 153 L HN 0.698 nan 8.230 nan 0.000 0.473 154 L N 5.178 126.567 121.223 0.277 0.000 2.376 154 L HA 0.687 5.026 4.340 -0.000 0.000 0.267 154 L C -0.205 176.817 176.870 0.253 0.000 1.035 154 L CA -0.652 54.349 54.840 0.269 0.000 0.800 154 L CB 1.642 43.886 42.059 0.309 0.000 1.290 154 L HN 0.741 nan 8.230 nan 0.000 0.462 155 E N -0.526 119.818 120.200 0.240 0.000 2.388 155 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 155 E C -0.863 175.770 176.600 0.054 0.000 1.172 155 E CA -0.579 55.858 56.400 0.061 0.000 0.887 155 E CB 1.042 30.765 29.700 0.038 0.000 1.544 155 E HN 0.733 nan 8.360 nan 0.000 0.451 156 A N -0.265 122.491 122.820 -0.106 0.000 2.687 156 A HA -0.069 4.251 4.320 -0.000 0.000 0.299 156 A C -0.423 177.206 177.584 0.075 0.000 1.497 156 A CA 1.700 53.713 52.037 -0.040 0.000 0.751 156 A CB -2.629 16.411 19.000 0.066 0.000 1.048 156 A HN 1.112 nan 8.150 nan 0.000 0.464 157 F N -5.034 114.900 119.950 -0.028 0.000 2.706 157 F HA 0.896 5.423 4.527 -0.000 0.000 0.328 157 F C 0.080 175.768 175.800 -0.188 0.000 1.123 157 F CA -1.741 56.293 58.000 0.057 0.000 0.978 157 F CB 0.483 39.530 39.000 0.078 0.000 1.404 157 F HN -0.123 nan 8.300 nan 0.000 0.497 158 F N -1.580 118.659 119.950 0.481 0.000 2.871 158 F HA 0.409 4.936 4.527 -0.000 0.000 0.344 158 F C -2.378 173.521 175.800 0.166 0.000 1.078 158 F CA -0.946 57.207 58.000 0.254 0.000 1.149 158 F CB -0.349 38.730 39.000 0.131 0.000 1.087 158 F HN 0.154 nan 8.300 nan 0.000 0.557 159 P HA 0.047 nan 4.420 nan 0.000 0.263 159 P C 0.801 178.054 177.300 -0.078 0.000 1.601 159 P CA 0.451 63.558 63.100 0.012 0.000 1.161 159 P CB 0.254 31.858 31.700 -0.159 0.000 1.730 160 D N 2.185 122.503 120.400 -0.137 0.000 2.268 160 D HA -0.168 4.472 4.640 -0.000 0.000 0.189 160 D C 0.456 176.666 176.300 -0.150 0.000 1.010 160 D CA 1.630 55.449 54.000 -0.302 0.000 0.862 160 D CB 0.177 40.831 40.800 -0.244 0.000 0.943 160 D HN 0.136 nan 8.370 nan 0.000 0.451 161 V N 0.591 120.440 119.914 -0.109 0.000 2.247 161 V HA 0.384 4.504 4.120 -0.000 0.000 0.262 161 V C 0.280 176.301 176.094 -0.122 0.000 1.096 161 V CA -0.500 61.748 62.300 -0.086 0.000 0.895 161 V CB 0.576 32.366 31.823 -0.056 0.000 1.141 161 V HN -0.029 nan 8.190 nan 0.000 0.478 162 I N 4.503 124.973 120.570 -0.167 0.000 2.310 162 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 162 I C 0.396 176.441 176.117 -0.122 0.000 1.073 162 I CA -0.370 60.805 61.300 -0.208 0.000 1.216 162 I CB 0.892 38.644 38.000 -0.414 0.000 1.415 162 I HN 0.386 nan 8.210 nan 0.000 0.480 163 R N 5.721 126.176 120.500 -0.075 0.000 2.220 163 R HA 0.332 4.672 4.340 -0.000 0.000 0.340 163 R C -0.602 175.697 176.300 -0.001 0.000 1.076 163 R CA -0.471 55.602 56.100 -0.045 0.000 0.920 163 R CB 0.782 31.063 30.300 -0.032 0.000 1.062 163 R HN 0.306 nan 8.270 nan 0.000 0.469 164 V N 5.906 125.801 119.914 -0.032 0.000 2.924 164 V HA 0.159 4.279 4.120 -0.000 0.000 0.305 164 V C -0.233 175.892 176.094 0.052 0.000 1.073 164 V CA 0.080 62.374 62.300 -0.010 0.000 1.098 164 V CB 0.527 32.303 31.823 -0.078 0.000 1.000 164 V HN 0.730 nan 8.190 nan 0.000 0.484 165 Y N 2.316 122.612 120.300 -0.007 0.000 2.465 165 Y HA 0.623 5.173 4.550 -0.000 0.000 0.323 165 Y C -2.066 174.030 175.900 0.326 0.000 1.191 165 Y CA -1.948 56.151 58.100 -0.001 0.000 1.082 165 Y CB 0.547 39.006 38.460 -0.002 0.000 1.334 165 Y HN 0.517 nan 8.280 nan 0.000 0.449 166 W N 3.710 125.132 121.300 0.204 0.000 2.762 166 W HA 0.836 5.496 4.660 -0.000 0.000 0.355 166 W C -1.034 175.602 176.519 0.194 0.000 1.124 166 W CA -1.374 56.030 57.345 0.098 0.000 1.141 166 W CB 1.941 31.417 29.460 0.027 0.000 1.432 166 W HN 0.744 nan 8.180 nan 0.000 0.586 167 K N -0.587 120.007 120.400 0.323 0.000 2.610 167 K HA 0.181 4.501 4.320 -0.000 0.000 0.267 167 K C -0.920 175.724 176.600 0.073 0.000 0.943 167 K CA -0.840 55.559 56.287 0.187 0.000 0.862 167 K CB 1.329 33.980 32.500 0.251 0.000 1.376 167 K HN 0.393 nan 8.250 nan 0.000 0.412 168 E N 2.906 123.098 120.200 -0.013 0.000 2.351 168 E HA -0.147 4.203 4.350 -0.000 0.000 0.241 168 E C 0.633 177.338 176.600 0.175 0.000 1.243 168 E CA 0.227 56.644 56.400 0.027 0.000 0.963 168 E CB 0.631 30.378 29.700 0.078 0.000 1.042 168 E HN 0.533 nan 8.360 nan 0.000 0.468 169 K N 4.144 124.689 120.400 0.242 0.000 2.066 169 K HA -0.301 4.019 4.320 -0.000 0.000 0.221 169 K C 0.894 177.568 176.600 0.124 0.000 1.056 169 K CA 2.335 58.718 56.287 0.160 0.000 0.950 169 K CB -0.158 32.427 32.500 0.142 0.000 0.726 169 K HN 0.424 nan 8.250 nan 0.000 0.456 170 D N -0.537 119.938 120.400 0.123 0.000 2.205 170 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 170 D C 1.101 177.450 176.300 0.082 0.000 1.002 170 D CA 2.009 56.059 54.000 0.084 0.000 0.848 170 D CB -0.697 40.148 40.800 0.076 0.000 0.975 170 D HN 0.504 nan 8.370 nan 0.000 0.449 171 G N 1.127 109.982 108.800 0.092 0.000 3.943 171 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.275 171 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.275 171 G C 0.048 174.999 174.900 0.085 0.000 1.234 171 G CA -0.418 44.729 45.100 0.078 0.000 1.522 171 G HN 0.054 nan 8.290 nan 0.000 0.636 172 N N 1.620 120.377 118.700 0.095 0.000 1.998 172 N HA -0.083 4.657 4.740 -0.000 0.000 0.276 172 N C -0.259 175.311 175.510 0.100 0.000 1.364 172 N CA 1.025 54.140 53.050 0.108 0.000 1.034 172 N CB 0.121 38.674 38.487 0.109 0.000 1.454 172 N HN 0.143 nan 8.380 nan 0.000 0.476 173 T N 3.339 117.948 114.554 0.091 0.000 2.892 173 T HA 0.333 4.683 4.350 -0.000 0.000 0.311 173 T C 1.004 175.746 174.700 0.069 0.000 1.033 173 T CA -0.601 61.540 62.100 0.068 0.000 0.991 173 T CB 0.941 69.839 68.868 0.049 0.000 0.981 173 T HN 0.211 nan 8.240 nan 0.000 0.457 174 I N 3.937 124.540 120.570 0.054 0.000 3.089 174 I HA -0.093 4.077 4.170 -0.000 0.000 0.321 174 I C -0.183 175.952 176.117 0.030 0.000 1.222 174 I CA 0.826 62.149 61.300 0.038 0.000 1.452 174 I CB 0.132 38.069 38.000 -0.106 0.000 1.321 174 I HN 0.430 nan 8.210 nan 0.000 0.539 175 L N 6.582 127.843 121.223 0.063 0.000 2.406 175 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 175 L C -0.246 176.625 176.870 0.002 0.000 0.982 175 L CA -0.805 54.049 54.840 0.024 0.000 0.843 175 L CB 1.474 43.546 42.059 0.023 0.000 1.225 175 L HN 0.484 nan 8.230 nan 0.000 0.412 176 D N 2.757 123.131 120.400 -0.044 0.000 2.554 176 D HA 0.011 4.651 4.640 -0.000 0.000 0.251 176 D C 0.361 176.580 176.300 -0.135 0.000 1.213 176 D CA 0.593 54.536 54.000 -0.095 0.000 0.900 176 D CB 0.864 41.607 40.800 -0.096 0.000 1.135 176 D HN 0.608 nan 8.370 nan 0.000 0.522 177 S N 2.927 118.489 115.700 -0.231 0.000 2.713 177 S HA 0.658 5.128 4.470 -0.000 0.000 0.296 177 S C -0.260 174.044 174.600 -0.493 0.000 1.114 177 S CA -0.813 57.161 58.200 -0.377 0.000 0.997 177 S CB 1.673 64.496 63.200 -0.629 0.000 1.249 177 S HN 0.396 nan 8.310 nan 0.000 0.534 178 Q N 0.180 119.522 119.800 -0.763 0.000 2.359 178 Q HA 0.569 4.909 4.340 -0.000 0.000 0.274 178 Q C -1.153 174.024 176.000 -1.372 0.000 1.074 178 Q CA -0.712 54.573 55.803 -0.862 0.000 0.810 178 Q CB 2.294 30.625 28.738 -0.678 0.000 1.342 178 Q HN 0.773 nan 8.270 nan 0.000 0.427 179 E N 0.690 120.292 120.200 -0.997 0.000 2.433 179 E HA 0.732 5.082 4.350 -0.000 0.000 0.273 179 E C -0.915 175.370 176.600 -0.526 0.000 0.950 179 E CA -1.140 54.709 56.400 -0.918 0.000 0.796 179 E CB 1.512 30.866 29.700 -0.577 0.000 1.330 179 E HN 0.599 nan 8.360 nan 0.000 0.455 180 G N 0.423 109.069 108.800 -0.257 0.000 2.461 180 G HA2 0.370 4.330 3.960 -0.000 0.000 0.329 180 G HA3 0.370 4.330 3.960 -0.000 0.000 0.329 180 G C -0.392 174.365 174.900 -0.239 0.000 1.170 180 G CA -0.583 44.495 45.100 -0.037 0.000 0.935 180 G HN 0.470 nan 8.290 nan 0.000 0.492 181 D N -0.115 120.230 120.400 -0.092 0.000 2.346 181 D HA 0.152 4.792 4.640 -0.000 0.000 0.236 181 D C 0.605 176.804 176.300 -0.168 0.000 1.259 181 D CA 0.618 54.559 54.000 -0.100 0.000 0.898 181 D CB 0.261 41.057 40.800 -0.007 0.000 1.178 181 D HN 0.141 nan 8.370 nan 0.000 0.457 182 T N 0.924 115.433 114.554 -0.074 0.000 2.794 182 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 182 T C 0.270 174.997 174.700 0.046 0.000 0.949 182 T CA -0.409 61.685 62.100 -0.010 0.000 1.101 182 T CB 0.401 69.339 68.868 0.116 0.000 0.905 182 T HN 0.111 nan 8.240 nan 0.000 0.516 183 L N 3.473 124.732 121.223 0.061 0.000 2.330 183 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 183 L C 0.143 176.948 176.870 -0.108 0.000 1.013 183 L CA -1.137 53.722 54.840 0.031 0.000 0.816 183 L CB 1.495 43.636 42.059 0.135 0.000 1.287 183 L HN 0.506 nan 8.230 nan 0.000 0.435 184 K N 1.581 121.847 120.400 -0.224 0.000 2.098 184 K HA 0.381 4.701 4.320 -0.000 0.000 0.257 184 K C -1.224 175.210 176.600 -0.277 0.000 0.999 184 K CA -0.252 55.772 56.287 -0.438 0.000 0.924 184 K CB 1.487 33.716 32.500 -0.452 0.000 1.028 184 K HN 0.511 nan 8.250 nan 0.000 0.466 185 T N 2.866 117.229 114.554 -0.319 0.000 3.089 185 T HA 0.162 4.512 4.350 -0.000 0.000 0.340 185 T C -0.624 173.958 174.700 -0.197 0.000 1.008 185 T CA -0.612 61.365 62.100 -0.204 0.000 1.096 185 T CB -0.187 68.572 68.868 -0.182 0.000 1.024 185 T HN 0.700 nan 8.240 nan 0.000 0.477 186 N N 3.356 121.969 118.700 -0.146 0.000 2.725 186 N HA -0.203 4.537 4.740 -0.000 0.000 0.280 186 N C -0.228 175.216 175.510 -0.111 0.000 1.017 186 N CA 0.986 53.974 53.050 -0.103 0.000 0.813 186 N CB -0.590 37.859 38.487 -0.063 0.000 0.931 186 N HN 0.847 nan 8.380 nan 0.000 0.570 187 D N -0.421 119.894 120.400 -0.141 0.000 2.699 187 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 187 D C -0.961 175.236 176.300 -0.171 0.000 1.136 187 D CA 1.717 55.664 54.000 -0.088 0.000 0.668 187 D CB -0.714 40.109 40.800 0.038 0.000 1.060 187 D HN 0.538 nan 8.370 nan 0.000 0.429 188 T N -0.378 114.004 114.554 -0.286 0.000 2.889 188 T HA 0.554 4.904 4.350 -0.000 0.000 0.315 188 T C -1.114 173.413 174.700 -0.288 0.000 1.291 188 T CA -0.657 61.209 62.100 -0.389 0.000 1.028 188 T CB 1.326 69.917 68.868 -0.461 0.000 1.235 188 T HN -0.054 nan 8.240 nan 0.000 0.491 189 Y N 1.632 121.484 120.300 -0.746 0.000 2.570 189 Y HA 0.819 5.369 4.550 -0.000 0.000 0.345 189 Y C 0.088 175.414 175.900 -0.957 0.000 1.014 189 Y CA -1.766 55.974 58.100 -0.600 0.000 1.063 189 Y CB 1.766 40.096 38.460 -0.216 0.000 1.272 189 Y HN 0.551 nan 8.280 nan 0.000 0.477 190 M N 1.109 120.621 119.600 -0.146 0.000 2.298 190 M HA 0.512 4.992 4.480 -0.000 0.000 0.255 190 M C -1.965 174.436 176.300 0.167 0.000 1.021 190 M CA -0.800 54.523 55.300 0.038 0.000 0.968 190 M CB 2.138 34.736 32.600 -0.004 0.000 2.037 190 M HN 0.432 nan 8.290 nan 0.000 0.478 191 K N 3.085 123.580 120.400 0.158 0.000 2.132 191 K HA 0.837 5.157 4.320 -0.000 0.000 0.241 191 K C -1.233 175.306 176.600 -0.102 0.000 1.000 191 K CA -0.394 55.757 56.287 -0.225 0.000 0.911 191 K CB 1.785 34.171 32.500 -0.190 0.000 1.093 191 K HN 0.762 nan 8.250 nan 0.000 0.460 192 F N -1.279 118.740 119.950 0.115 0.000 2.745 192 F HA 0.307 4.834 4.527 -0.000 0.000 0.343 192 F C 0.045 175.943 175.800 0.163 0.000 1.196 192 F CA -1.037 57.049 58.000 0.143 0.000 1.021 192 F CB 0.787 39.857 39.000 0.117 0.000 1.297 192 F HN 0.415 nan 8.300 nan 0.000 0.486 193 S N 2.877 118.681 115.700 0.174 0.000 2.677 193 S HA 0.954 5.424 4.470 -0.000 0.000 0.290 193 S C -0.897 173.813 174.600 0.184 0.000 1.124 193 S CA -0.114 58.012 58.200 -0.122 0.000 1.017 193 S CB 1.973 64.888 63.200 -0.476 0.000 1.215 193 S HN 1.302 nan 8.310 nan 0.000 0.524 194 W N -1.558 119.498 121.300 -0.406 0.000 2.832 194 W HA 0.660 5.320 4.660 -0.000 0.000 0.431 194 W C -2.370 173.867 176.519 -0.471 0.000 0.926 194 W CA -0.852 56.348 57.345 -0.240 0.000 1.086 194 W CB -0.070 29.370 29.460 -0.033 0.000 1.483 194 W HN 0.832 nan 8.180 nan 0.000 0.582 195 L N 0.248 121.572 121.223 0.168 0.000 2.600 195 L HA 0.862 5.202 4.340 -0.000 0.000 0.257 195 L C -0.950 175.982 176.870 0.103 0.000 1.048 195 L CA -0.424 54.422 54.840 0.009 0.000 0.869 195 L CB 2.146 44.182 42.059 -0.039 0.000 1.482 195 L HN 0.557 nan 8.230 nan 0.000 0.408 196 T N 1.873 116.461 114.554 0.058 0.000 3.149 196 T HA 0.409 4.759 4.350 -0.000 0.000 0.373 196 T C -0.541 174.196 174.700 0.062 0.000 1.364 196 T CA -0.301 61.842 62.100 0.071 0.000 1.110 196 T CB 0.105 69.012 68.868 0.065 0.000 1.127 196 T HN 0.419 nan 8.240 nan 0.000 0.576 197 V N 5.496 125.462 119.914 0.085 0.000 2.506 197 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 197 V C -1.839 174.334 176.094 0.133 0.000 1.004 197 V CA -1.324 61.071 62.300 0.158 0.000 1.150 197 V CB -0.507 31.458 31.823 0.237 0.000 0.911 197 V HN 0.597 nan 8.190 nan 0.000 0.476 198 P HA -0.042 nan 4.420 nan 0.000 0.247 198 P C 1.116 178.478 177.300 0.102 0.000 1.147 198 P CA 0.515 63.676 63.100 0.102 0.000 0.964 198 P CB 0.149 31.912 31.700 0.106 0.000 0.944 199 E N 4.416 124.669 120.200 0.088 0.000 2.540 199 E HA -0.395 3.955 4.350 -0.000 0.000 0.250 199 E C 1.343 177.989 176.600 0.076 0.000 1.152 199 E CA 2.241 58.690 56.400 0.082 0.000 1.129 199 E CB 0.072 29.814 29.700 0.070 0.000 0.955 199 E HN 0.504 nan 8.360 nan 0.000 0.451 200 R N -1.148 119.394 120.500 0.070 0.000 2.397 200 R HA 0.362 4.702 4.340 -0.000 0.000 0.241 200 R C 1.168 177.504 176.300 0.059 0.000 0.914 200 R CA 0.594 56.729 56.100 0.059 0.000 1.071 200 R CB 0.504 30.832 30.300 0.048 0.000 1.116 200 R HN 0.097 nan 8.270 nan 0.000 0.524 201 A N 1.318 124.185 122.820 0.078 0.000 2.545 201 A HA 0.270 4.590 4.320 -0.000 0.000 0.277 201 A C 0.472 178.090 177.584 0.058 0.000 1.301 201 A CA -0.589 51.492 52.037 0.073 0.000 0.935 201 A CB -0.112 18.951 19.000 0.106 0.000 1.093 201 A HN 0.365 nan 8.150 nan 0.000 0.519 202 M N 1.720 121.355 119.600 0.060 0.000 2.628 202 M HA 0.283 4.763 4.480 -0.000 0.000 0.326 202 M C 0.722 177.010 176.300 -0.019 0.000 1.613 202 M CA 0.220 55.542 55.300 0.037 0.000 1.387 202 M CB -0.157 32.484 32.600 0.070 0.000 1.761 202 M HN 0.365 nan 8.290 nan 0.000 0.459 203 G N 4.050 112.796 108.800 -0.090 0.000 3.182 203 G HA2 0.235 4.195 3.960 -0.000 0.000 0.167 203 G HA3 0.235 4.195 3.960 -0.000 0.000 0.167 203 G C 0.435 175.270 174.900 -0.108 0.000 1.537 203 G CA -0.080 44.961 45.100 -0.099 0.000 1.046 203 G HN 0.778 nan 8.290 nan 0.000 0.580 204 K N -0.599 119.726 120.400 -0.124 0.000 2.141 204 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 204 K C -0.060 176.473 176.600 -0.112 0.000 1.045 204 K CA 0.749 56.976 56.287 -0.100 0.000 0.971 204 K CB 0.205 32.649 32.500 -0.093 0.000 0.795 204 K HN 0.422 nan 8.250 nan 0.000 0.459 205 E N 0.320 120.421 120.200 -0.166 0.000 2.321 205 E HA 0.329 4.679 4.350 -0.000 0.000 0.281 205 E C -1.354 175.127 176.600 -0.198 0.000 0.910 205 E CA -0.710 55.613 56.400 -0.130 0.000 0.770 205 E CB 1.666 31.389 29.700 0.039 0.000 1.225 205 E HN 0.130 nan 8.360 nan 0.000 0.417 206 H N 0.981 119.933 119.070 -0.196 0.000 2.693 206 H HA 0.566 5.122 4.556 -0.000 0.000 0.348 206 H C -0.427 174.792 175.328 -0.182 0.000 1.222 206 H CA -0.688 55.270 56.048 -0.151 0.000 1.270 206 H CB 1.482 31.171 29.762 -0.122 0.000 1.798 206 H HN 0.333 nan 8.280 nan 0.000 0.592 207 R N 0.324 120.806 120.500 -0.030 0.000 2.480 207 R HA 0.245 4.585 4.340 -0.000 0.000 0.306 207 R C -0.436 175.623 176.300 -0.402 0.000 0.958 207 R CA -0.553 55.455 56.100 -0.152 0.000 0.861 207 R CB 1.590 31.866 30.300 -0.040 0.000 1.171 207 R HN 0.456 nan 8.270 nan 0.000 0.445 208 c N 6.399 124.728 118.600 -0.452 0.000 2.861 208 c HA 0.306 4.876 4.570 -0.000 0.000 0.542 208 c C 0.796 174.876 174.090 -0.016 0.000 1.074 208 c CA -0.642 55.452 56.329 -0.392 0.000 1.232 208 c CB -1.868 40.621 42.510 -0.035 0.000 1.433 208 c HN 0.777 nan 8.230 nan 0.000 0.606 209 I N 4.421 124.911 120.570 -0.133 0.000 3.188 209 I HA -0.025 4.145 4.170 -0.000 0.000 0.309 209 I C 0.833 176.814 176.117 -0.227 0.000 1.161 209 I CA 0.360 61.476 61.300 -0.307 0.000 1.904 209 I CB -0.585 36.928 38.000 -0.813 0.000 1.609 209 I HN 0.350 nan 8.210 nan 0.000 0.907 210 V N 5.965 125.836 119.914 -0.071 0.000 3.489 210 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 210 V C 0.319 176.382 176.094 -0.050 0.000 1.071 210 V CA -0.389 61.891 62.300 -0.033 0.000 1.074 210 V CB 1.389 33.211 31.823 -0.003 0.000 1.188 210 V HN 0.695 nan 8.190 nan 0.000 0.458 211 K N -0.254 120.116 120.400 -0.050 0.000 2.584 211 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 211 K C -1.083 175.465 176.600 -0.087 0.000 0.949 211 K CA -0.159 56.103 56.287 -0.043 0.000 0.888 211 K CB 0.958 33.463 32.500 0.009 0.000 1.330 211 K HN 1.177 nan 8.250 nan 0.000 0.432 212 H N 1.139 120.155 119.070 -0.091 0.000 3.014 212 H HA 0.280 4.836 4.556 -0.000 0.000 0.337 212 H C 0.033 175.315 175.328 -0.076 0.000 1.320 212 H CA 0.111 56.081 56.048 -0.129 0.000 1.128 212 H CB 1.689 31.307 29.762 -0.239 0.000 1.862 212 H HN 0.832 nan 8.280 nan 0.000 0.536 213 E N 0.294 120.453 120.200 -0.068 0.000 2.051 213 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 213 E C -0.387 176.203 176.600 -0.017 0.000 0.991 213 E CA 1.350 57.731 56.400 -0.032 0.000 0.799 213 E CB 0.034 29.720 29.700 -0.022 0.000 0.748 213 E HN 0.623 nan 8.360 nan 0.000 0.449 214 N N 1.892 120.586 118.700 -0.011 0.000 2.707 214 N HA 0.093 4.833 4.740 -0.000 0.000 0.235 214 N C -1.162 174.359 175.510 0.019 0.000 1.028 214 N CA -0.170 52.894 53.050 0.022 0.000 0.906 214 N CB 0.841 39.371 38.487 0.071 0.000 1.131 214 N HN 0.193 nan 8.380 nan 0.000 0.509 215 N N 1.282 119.986 118.700 0.006 0.000 2.397 215 N HA 0.079 4.819 4.740 -0.000 0.000 0.291 215 N C -0.727 174.792 175.510 0.014 0.000 1.065 215 N CA -0.428 52.625 53.050 0.006 0.000 0.884 215 N CB 1.412 39.885 38.487 -0.025 0.000 1.551 215 N HN -0.119 nan 8.380 nan 0.000 0.487 216 K N 2.247 122.662 120.400 0.025 0.000 2.419 216 K HA -0.081 4.239 4.320 -0.000 0.000 0.258 216 K C 1.277 177.885 176.600 0.013 0.000 1.089 216 K CA 1.812 58.112 56.287 0.022 0.000 1.180 216 K CB -1.043 31.471 32.500 0.023 0.000 0.778 216 K HN 1.001 nan 8.250 nan 0.000 0.492 217 G N 2.402 111.210 108.800 0.013 0.000 4.269 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.290 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.290 217 G C 0.528 175.433 174.900 0.008 0.000 1.570 217 G CA 0.340 45.446 45.100 0.011 0.000 1.072 217 G HN 1.443 nan 8.290 nan 0.000 0.681 218 G N -0.863 107.940 108.800 0.006 0.000 3.298 218 G HA2 0.609 4.569 3.960 -0.000 0.000 0.226 218 G HA3 0.609 4.569 3.960 -0.000 0.000 0.226 218 G C -0.138 174.765 174.900 0.005 0.000 1.138 218 G CA 1.194 46.297 45.100 0.005 0.000 1.136 218 G HN 2.291 nan 8.290 nan 0.000 0.618 219 A N 0.011 122.833 122.820 0.002 0.000 2.515 219 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 219 A C -0.714 176.866 177.584 -0.006 0.000 1.094 219 A CA -0.665 51.374 52.037 0.003 0.000 0.718 219 A CB 1.329 20.333 19.000 0.006 0.000 1.307 219 A HN 0.075 nan 8.150 nan 0.000 0.408 220 D N 2.207 122.604 120.400 -0.005 0.000 2.487 220 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 220 D C -0.004 176.272 176.300 -0.040 0.000 1.154 220 D CA 0.752 54.738 54.000 -0.024 0.000 0.876 220 D CB 0.589 41.376 40.800 -0.022 0.000 1.161 220 D HN 0.459 nan 8.370 nan 0.000 0.478 221 Q N 0.591 120.361 119.800 -0.049 0.000 2.300 221 Q HA 0.271 4.611 4.340 -0.000 0.000 0.280 221 Q C -0.280 175.669 176.000 -0.085 0.000 1.033 221 Q CA 0.123 55.891 55.803 -0.059 0.000 0.903 221 Q CB 0.747 29.454 28.738 -0.051 0.000 1.195 221 Q HN 0.431 nan 8.270 nan 0.000 0.386 222 A N 5.152 127.917 122.820 -0.092 0.000 2.280 222 A HA 0.504 4.824 4.320 -0.000 0.000 0.320 222 A C -0.413 177.036 177.584 -0.225 0.000 1.366 222 A CA -0.518 51.460 52.037 -0.099 0.000 0.938 222 A CB 0.220 19.206 19.000 -0.023 0.000 1.157 222 A HN 0.706 nan 8.150 nan 0.000 0.536 223 I N 3.604 124.026 120.570 -0.246 0.000 2.433 223 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 223 I C -0.658 175.294 176.117 -0.274 0.000 1.001 223 I CA -0.599 60.449 61.300 -0.420 0.000 1.119 223 I CB 1.559 39.422 38.000 -0.230 0.000 1.289 223 I HN 0.697 nan 8.210 nan 0.000 0.438 224 F N 3.967 123.919 119.950 0.003 0.000 2.594 224 F HA 0.643 5.170 4.527 -0.000 0.000 0.335 224 F C -0.855 174.994 175.800 0.081 0.000 1.058 224 F CA -1.703 56.322 58.000 0.041 0.000 0.981 224 F CB 0.489 39.477 39.000 -0.020 0.000 1.289 224 F HN 0.095 nan 8.300 nan 0.000 0.490 225 F N 1.534 121.519 119.950 0.057 0.000 2.530 225 F HA 0.519 5.046 4.527 -0.000 0.000 0.318 225 F C -2.403 173.377 175.800 -0.034 0.000 1.356 225 F CA -2.860 55.112 58.000 -0.046 0.000 1.135 225 F CB -0.282 38.546 39.000 -0.286 0.000 1.315 225 F HN 0.200 nan 8.300 nan 0.000 0.549 226 P HA -0.037 nan 4.420 nan 0.000 0.272 226 P C 0.328 177.630 177.300 0.004 0.000 1.225 226 P CA 0.280 63.378 63.100 -0.004 0.000 0.800 226 P CB 0.597 32.270 31.700 -0.046 0.000 0.894 227 S N -0.003 115.683 115.700 -0.024 0.000 2.677 227 S HA 0.632 5.102 4.470 -0.000 0.000 0.290 227 S C -0.215 174.376 174.600 -0.015 0.000 1.124 227 S CA -0.561 57.632 58.200 -0.012 0.000 1.017 227 S CB 0.577 63.765 63.200 -0.020 0.000 1.215 227 S HN 0.363 nan 8.310 nan 0.000 0.524 228 I N 0.077 120.641 120.570 -0.011 0.000 2.934 228 I HA 0.600 4.770 4.170 -0.000 0.000 0.306 228 I C -1.516 174.593 176.117 -0.014 0.000 1.110 228 I CA -0.904 60.389 61.300 -0.013 0.000 1.019 228 I CB 2.046 40.042 38.000 -0.008 0.000 1.227 228 I HN 0.889 nan 8.210 nan 0.000 0.434 229 K N 5.031 125.422 120.400 -0.016 0.000 2.663 229 K HA 0.471 4.791 4.320 -0.000 0.000 0.267 229 K C -1.875 174.716 176.600 -0.015 0.000 1.004 229 K CA -1.146 55.132 56.287 -0.015 0.000 0.947 229 K CB 1.838 34.328 32.500 -0.016 0.000 1.372 229 K HN 0.413 nan 8.250 nan 0.000 0.411 230 K N 0.000 120.392 120.400 -0.013 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 230 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543