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 2b9u_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPFEFENLGM GIILIKPKVF PDKRGFFLEV FKSEDFTKMR IPNVIQTNMS DATA SEQUENCE FSRKGVVRGL HYQRTPKEQG KIIFVPKGRI LDVAVDVRKS SPTFGKYVKA DATA SEQUENCE ELNEENHYML WIPPGFAHGF QALEDSIVIY FITHNEYSPP HERcISYSYI DATA SEQUENCE DWPIKEVIIS DKDLQcPSLE KAEVFD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 P HA 0.239 nan 4.420 nan 0.000 0.245 2 P C -0.558 176.221 177.300 -0.869 0.000 1.206 2 P CA 0.602 63.397 63.100 -0.508 0.000 0.781 2 P CB 0.103 31.410 31.700 -0.655 0.000 0.994 3 F N 0.091 119.948 119.950 -0.156 0.000 2.556 3 F HA 0.418 4.945 4.527 -0.001 0.000 0.314 3 F C 0.359 175.861 175.800 -0.495 0.000 1.106 3 F CA -1.342 56.399 58.000 -0.432 0.000 0.911 3 F CB 2.055 40.581 39.000 -0.790 0.000 1.190 3 F HN -0.279 nan 8.300 nan 0.000 0.448 4 E N 3.218 123.228 120.200 -0.317 0.000 2.134 4 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 4 E C -1.709 174.624 176.600 -0.445 0.000 0.959 4 E CA -0.508 55.726 56.400 -0.278 0.000 0.783 4 E CB 0.816 30.418 29.700 -0.164 0.000 1.095 4 E HN 0.448 nan 8.360 nan 0.000 0.399 5 F N 3.008 122.894 119.950 -0.107 0.000 2.415 5 F HA 0.300 4.827 4.527 -0.000 0.000 0.348 5 F C 0.440 176.172 175.800 -0.113 0.000 1.119 5 F CA -0.675 57.235 58.000 -0.150 0.000 1.069 5 F CB 1.419 40.299 39.000 -0.200 0.000 1.124 5 F HN 0.412 nan 8.300 nan 0.000 0.472 6 E N 3.071 123.298 120.200 0.045 0.000 2.191 6 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 6 E C -1.169 175.446 176.600 0.024 0.000 0.881 6 E CA -0.841 55.563 56.400 0.008 0.000 0.757 6 E CB 0.851 30.520 29.700 -0.052 0.000 1.147 6 E HN 0.656 nan 8.360 nan 0.000 0.414 7 N N 4.326 123.041 118.700 0.025 0.000 2.452 7 N HA 0.068 4.808 4.740 -0.000 0.000 0.266 7 N C 0.552 176.069 175.510 0.013 0.000 1.175 7 N CA 0.144 53.208 53.050 0.024 0.000 0.945 7 N CB 0.761 39.259 38.487 0.019 0.000 1.063 7 N HN 0.476 nan 8.380 nan 0.000 0.472 8 L N 1.861 123.091 121.223 0.011 0.000 2.640 8 L HA 0.334 4.674 4.340 -0.000 0.000 0.230 8 L C 0.887 177.758 176.870 0.001 0.000 1.123 8 L CA -0.212 54.630 54.840 0.003 0.000 0.900 8 L CB -0.621 41.440 42.059 0.002 0.000 1.146 8 L HN 0.777 nan 8.230 nan 0.000 0.484 9 G N -0.603 108.201 108.800 0.007 0.000 2.617 9 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.686 9 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.686 9 G C 0.111 175.032 174.900 0.034 0.000 1.214 9 G CA -0.400 44.712 45.100 0.019 0.000 0.796 9 G HN 0.091 nan 8.290 nan 0.000 0.654 10 M N -0.546 119.099 119.600 0.075 0.000 2.875 10 M HA -0.249 4.230 4.480 -0.000 0.000 0.178 10 M C 1.854 178.254 176.300 0.166 0.000 0.644 10 M CA 2.396 57.795 55.300 0.165 0.000 0.665 10 M CB -1.643 31.138 32.600 0.302 0.000 2.406 10 M HN 2.946 nan 8.290 nan 0.000 0.333 11 G N -0.449 108.390 108.800 0.065 0.000 2.194 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 11 G C -0.010 174.865 174.900 -0.041 0.000 0.987 11 G CA -0.012 45.120 45.100 0.053 0.000 0.635 11 G HN 0.432 nan 8.290 nan 0.000 0.520 12 I N 1.981 122.450 120.570 -0.169 0.000 2.533 12 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 12 I C 0.778 176.891 176.117 -0.008 0.000 1.109 12 I CA -0.261 60.907 61.300 -0.220 0.000 1.412 12 I CB 0.390 38.227 38.000 -0.273 0.000 1.396 12 I HN 0.097 nan 8.210 nan 0.000 0.543 13 I N 6.791 127.429 120.570 0.113 0.000 2.436 13 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 13 I C -0.374 175.822 176.117 0.132 0.000 1.010 13 I CA -0.953 60.443 61.300 0.159 0.000 1.098 13 I CB 2.138 40.280 38.000 0.237 0.000 1.266 13 I HN 0.275 nan 8.210 nan 0.000 0.434 14 L N 8.136 129.390 121.223 0.052 0.000 2.281 14 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 14 L C -0.520 176.302 176.870 -0.080 0.000 1.074 14 L CA 0.235 55.068 54.840 -0.012 0.000 0.817 14 L CB 0.450 42.462 42.059 -0.079 0.000 1.168 14 L HN 0.372 nan 8.230 nan 0.000 0.434 15 I N 5.381 125.901 120.570 -0.083 0.000 2.378 15 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 15 I C -0.280 175.735 176.117 -0.170 0.000 0.992 15 I CA -0.603 60.570 61.300 -0.211 0.000 1.154 15 I CB 1.079 38.958 38.000 -0.202 0.000 1.315 15 I HN 0.484 nan 8.210 nan 0.000 0.448 16 K N 7.534 127.787 120.400 -0.245 0.000 2.464 16 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 16 K C -2.629 173.968 176.600 -0.006 0.000 1.000 16 K CA -1.646 54.563 56.287 -0.131 0.000 0.951 16 K CB 1.464 33.775 32.500 -0.316 0.000 1.183 16 K HN 0.280 nan 8.250 nan 0.000 0.445 17 P HA 0.059 nan 4.420 nan 0.000 0.274 17 P C -0.848 176.382 177.300 -0.116 0.000 1.231 17 P CA -0.490 62.607 63.100 -0.005 0.000 0.790 17 P CB 0.898 32.656 31.700 0.097 0.000 0.951 18 K N 1.396 121.637 120.400 -0.265 0.000 2.349 18 K HA 0.274 4.593 4.320 -0.000 0.000 0.288 18 K C -0.785 175.614 176.600 -0.334 0.000 1.058 18 K CA -0.400 55.687 56.287 -0.334 0.000 0.953 18 K CB 0.166 32.422 32.500 -0.407 0.000 0.997 18 K HN 0.200 nan 8.250 nan 0.000 0.477 19 V N 6.061 125.771 119.914 -0.340 0.000 2.398 19 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 19 V C -0.733 175.197 176.094 -0.273 0.000 1.026 19 V CA -0.722 61.460 62.300 -0.197 0.000 0.868 19 V CB 0.815 32.538 31.823 -0.168 0.000 0.982 19 V HN 0.551 nan 8.190 nan 0.000 0.443 20 F N 6.752 126.770 119.950 0.114 0.000 2.293 20 F HA 0.481 5.008 4.527 -0.001 0.000 0.370 20 F C -2.061 173.850 175.800 0.184 0.000 1.090 20 F CA -2.726 55.356 58.000 0.136 0.000 1.133 20 F CB 1.124 40.226 39.000 0.171 0.000 1.360 20 F HN 0.310 nan 8.300 nan 0.000 0.489 21 P HA 0.331 nan 4.420 nan 0.000 0.288 21 P C -1.068 176.354 177.300 0.202 0.000 1.267 21 P CA -0.234 63.019 63.100 0.255 0.000 0.815 21 P CB 2.194 33.985 31.700 0.152 0.000 0.989 22 D N 0.623 121.136 120.400 0.187 0.000 2.895 22 D HA 0.145 4.785 4.640 -0.000 0.000 0.320 22 D C 0.898 177.259 176.300 0.102 0.000 1.249 22 D CA -0.746 53.328 54.000 0.123 0.000 0.997 22 D CB 0.273 41.133 40.800 0.101 0.000 1.430 22 D HN 0.275 nan 8.370 nan 0.000 0.558 23 K N -0.264 120.178 120.400 0.069 0.000 2.360 23 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 23 K C 1.376 178.005 176.600 0.050 0.000 1.046 23 K CA 0.749 57.069 56.287 0.055 0.000 0.945 23 K CB -0.018 32.504 32.500 0.037 0.000 0.750 23 K HN 0.230 nan 8.250 nan 0.000 0.464 24 R N 0.374 120.903 120.500 0.049 0.000 2.193 24 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 24 R C 1.053 177.365 176.300 0.020 0.000 1.055 24 R CA 0.669 56.785 56.100 0.028 0.000 0.995 24 R CB 0.309 30.620 30.300 0.017 0.000 0.893 24 R HN 0.530 nan 8.270 nan 0.000 0.459 25 G N 0.099 108.935 108.800 0.059 0.000 2.174 25 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.070 25 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.070 25 G C -1.246 173.769 174.900 0.191 0.000 1.120 25 G CA -0.360 44.761 45.100 0.034 0.000 1.194 25 G HN 0.208 nan 8.290 nan 0.000 0.435 26 F N -1.677 118.345 119.950 0.121 0.000 2.713 26 F HA 0.887 5.414 4.527 -0.000 0.000 0.311 26 F C -1.384 174.543 175.800 0.210 0.000 1.141 26 F CA -1.758 56.335 58.000 0.154 0.000 0.939 26 F CB 1.672 40.736 39.000 0.107 0.000 1.325 26 F HN 0.843 nan 8.300 nan 0.000 0.453 27 F N 2.891 123.051 119.950 0.351 0.000 2.591 27 F HA 0.841 5.367 4.527 -0.001 0.000 0.309 27 F C -1.967 174.027 175.800 0.323 0.000 1.098 27 F CA -1.203 56.930 58.000 0.222 0.000 0.937 27 F CB 2.078 41.131 39.000 0.088 0.000 1.250 27 F HN 0.788 nan 8.300 nan 0.000 0.447 28 L N 1.769 122.546 121.223 -0.743 0.000 2.505 28 L HA 0.612 4.952 4.340 -0.000 0.000 0.259 28 L C -1.502 174.926 176.870 -0.737 0.000 0.952 28 L CA -0.998 53.566 54.840 -0.460 0.000 0.840 28 L CB 2.155 44.112 42.059 -0.170 0.000 1.358 28 L HN 0.570 nan 8.230 nan 0.000 0.409 29 E N 1.487 121.480 120.200 -0.346 0.000 2.344 29 E HA 0.223 4.572 4.350 -0.000 0.000 0.270 29 E C 0.086 176.663 176.600 -0.037 0.000 1.021 29 E CA -0.357 55.948 56.400 -0.158 0.000 0.887 29 E CB 2.407 32.078 29.700 -0.048 0.000 0.997 29 E HN 0.565 nan 8.360 nan 0.000 0.429 30 V N 3.540 123.457 119.914 0.006 0.000 2.627 30 V HA 0.109 4.229 4.120 -0.000 0.000 0.239 30 V C 0.061 176.145 176.094 -0.017 0.000 1.077 30 V CA 0.484 62.749 62.300 -0.059 0.000 1.103 30 V CB 0.195 31.802 31.823 -0.359 0.000 0.802 30 V HN 0.536 nan 8.190 nan 0.000 0.482 31 F N 0.891 120.582 119.950 -0.431 0.000 2.556 31 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 31 F C -0.580 174.834 175.800 -0.645 0.000 1.106 31 F CA -0.821 56.574 58.000 -1.007 0.000 0.911 31 F CB 1.705 39.887 39.000 -1.364 0.000 1.190 31 F HN -0.181 nan 8.300 nan 0.000 0.448 32 K N 3.648 123.083 120.400 -1.608 0.000 2.615 32 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 32 K C -0.053 175.992 176.600 -0.925 0.000 0.977 32 K CA -0.399 55.453 56.287 -0.724 0.000 0.833 32 K CB 1.886 34.375 32.500 -0.019 0.000 1.208 32 K HN 0.727 nan 8.250 nan 0.000 0.443 33 S N 1.949 117.302 115.700 -0.578 0.000 2.353 33 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 33 S C 1.451 175.935 174.600 -0.193 0.000 1.035 33 S CA 1.670 59.670 58.200 -0.333 0.000 1.025 33 S CB -0.181 63.003 63.200 -0.027 0.000 0.902 33 S HN 0.731 nan 8.310 nan 0.000 0.440 34 E N 1.331 121.468 120.200 -0.106 0.000 2.070 34 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 34 E C 1.603 178.184 176.600 -0.032 0.000 1.004 34 E CA 1.584 57.955 56.400 -0.048 0.000 0.805 34 E CB -0.205 29.487 29.700 -0.013 0.000 0.744 34 E HN 0.352 nan 8.360 nan 0.000 0.451 35 D N -0.978 119.436 120.400 0.023 0.000 2.117 35 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 35 D C 1.688 177.999 176.300 0.017 0.000 0.982 35 D CA 0.860 54.935 54.000 0.125 0.000 0.828 35 D CB -0.238 40.792 40.800 0.383 0.000 0.967 35 D HN 0.225 nan 8.370 nan 0.000 0.464 36 F N 1.045 120.750 119.950 -0.408 0.000 2.293 36 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 36 F C 2.621 178.154 175.800 -0.444 0.000 1.089 36 F CA 0.634 58.329 58.000 -0.508 0.000 1.377 36 F CB -0.909 37.674 39.000 -0.696 0.000 1.051 36 F HN -0.132 nan 8.300 nan 0.000 0.511 37 T N 0.084 114.553 114.554 -0.143 0.000 2.759 37 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 37 T C 2.039 176.631 174.700 -0.179 0.000 1.042 37 T CA 1.207 63.222 62.100 -0.143 0.000 1.140 37 T CB -0.067 68.746 68.868 -0.092 0.000 0.864 37 T HN 0.011 nan 8.240 nan 0.000 0.455 38 K N 0.953 121.232 120.400 -0.202 0.000 2.148 38 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 38 K C 1.597 178.017 176.600 -0.300 0.000 1.050 38 K CA 0.710 56.872 56.287 -0.209 0.000 0.942 38 K CB -0.192 32.204 32.500 -0.173 0.000 0.724 38 K HN 0.387 nan 8.250 nan 0.000 0.446 39 M N 0.818 120.131 119.600 -0.479 0.000 2.505 39 M HA 0.143 4.623 4.480 -0.000 0.000 0.230 39 M C -0.468 175.579 176.300 -0.422 0.000 1.153 39 M CA 0.175 55.135 55.300 -0.568 0.000 0.997 39 M CB -0.268 31.689 32.600 -1.072 0.000 1.606 39 M HN 0.118 nan 8.290 nan 0.000 0.481 40 R N 0.127 120.442 120.500 -0.309 0.000 3.527 40 R HA -0.133 4.206 4.340 -0.000 0.000 0.288 40 R C -0.704 175.429 176.300 -0.278 0.000 1.146 40 R CA 0.458 56.436 56.100 -0.203 0.000 0.778 40 R CB -2.914 27.326 30.300 -0.100 0.000 1.289 40 R HN 0.371 nan 8.270 nan 0.000 0.454 41 I N 2.465 122.787 120.570 -0.413 0.000 2.359 41 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 41 I C -1.378 174.617 176.117 -0.203 0.000 1.018 41 I CA -2.182 58.778 61.300 -0.568 0.000 1.173 41 I CB 1.314 38.849 38.000 -0.775 0.000 1.326 41 I HN -0.130 nan 8.210 nan 0.000 0.462 42 P HA 0.121 nan 4.420 nan 0.000 0.293 42 P C -0.805 176.543 177.300 0.079 0.000 1.298 42 P CA -0.391 62.682 63.100 -0.045 0.000 0.757 42 P CB 0.512 32.129 31.700 -0.138 0.000 1.262 43 N N -1.565 117.175 118.700 0.067 0.000 2.467 43 N HA 0.254 4.994 4.740 -0.000 0.000 0.262 43 N C -0.421 175.096 175.510 0.011 0.000 1.234 43 N CA -0.882 52.232 53.050 0.107 0.000 0.952 43 N CB 0.398 38.922 38.487 0.063 0.000 1.158 43 N HN 0.076 nan 8.380 nan 0.000 0.463 44 V N 1.936 121.770 119.914 -0.134 0.000 2.583 44 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 44 V C 1.224 177.298 176.094 -0.033 0.000 1.051 44 V CA 0.061 62.269 62.300 -0.153 0.000 1.010 44 V CB 0.733 32.331 31.823 -0.374 0.000 0.988 44 V HN 0.665 nan 8.190 nan 0.000 0.478 45 I N 1.177 121.763 120.570 0.026 0.000 4.288 45 I HA 0.459 4.629 4.170 -0.000 0.000 0.331 45 I C 0.444 176.593 176.117 0.053 0.000 1.322 45 I CA 0.212 61.538 61.300 0.042 0.000 1.149 45 I CB 0.528 38.562 38.000 0.058 0.000 1.112 45 I HN 0.616 nan 8.210 nan 0.000 0.403 46 Q N 1.089 120.928 119.800 0.064 0.000 2.377 46 Q HA 0.492 4.832 4.340 -0.000 0.000 0.279 46 Q C -1.543 174.495 176.000 0.063 0.000 1.049 46 Q CA -0.517 55.321 55.803 0.058 0.000 0.825 46 Q CB 2.830 31.606 28.738 0.063 0.000 1.401 46 Q HN 0.216 nan 8.270 nan 0.000 0.404 47 T N 2.917 117.493 114.554 0.037 0.000 2.881 47 T HA 0.495 4.844 4.350 -0.000 0.000 0.291 47 T C -0.926 173.763 174.700 -0.018 0.000 0.990 47 T CA -0.782 61.322 62.100 0.007 0.000 0.976 47 T CB 0.725 69.604 68.868 0.018 0.000 0.970 47 T HN 0.456 nan 8.240 nan 0.000 0.438 48 N N 2.322 121.019 118.700 -0.005 0.000 2.483 48 N HA 0.713 5.452 4.740 -0.000 0.000 0.285 48 N C -0.822 174.780 175.510 0.153 0.000 1.210 48 N CA -0.814 52.235 53.050 -0.002 0.000 0.931 48 N CB 1.684 40.058 38.487 -0.188 0.000 1.220 48 N HN 0.570 nan 8.380 nan 0.000 0.542 49 M N 0.428 120.116 119.600 0.147 0.000 2.322 49 M HA 0.335 4.814 4.480 -0.000 0.000 0.286 49 M C -1.393 175.053 176.300 0.243 0.000 1.111 49 M CA -0.430 54.994 55.300 0.207 0.000 0.941 49 M CB 1.497 34.152 32.600 0.092 0.000 1.671 49 M HN 0.677 nan 8.290 nan 0.000 0.470 50 S N 3.251 119.151 115.700 0.332 0.000 2.566 50 S HA 0.766 5.236 4.470 -0.000 0.000 0.298 50 S C -1.268 173.483 174.600 0.252 0.000 1.083 50 S CA -0.681 57.698 58.200 0.297 0.000 0.978 50 S CB 1.897 65.351 63.200 0.423 0.000 1.073 50 S HN 0.624 nan 8.310 nan 0.000 0.491 51 F N 1.812 121.812 119.950 0.083 0.000 2.458 51 F HA 0.741 5.268 4.527 0.000 0.000 0.336 51 F C -0.702 175.140 175.800 0.070 0.000 1.114 51 F CA -0.296 57.734 58.000 0.049 0.000 0.987 51 F CB 1.886 40.900 39.000 0.023 0.000 1.130 51 F HN 0.691 nan 8.300 nan 0.000 0.458 52 S N 5.437 120.716 115.700 -0.702 0.000 2.594 52 S HA 0.536 5.005 4.470 -0.000 0.000 0.296 52 S C -0.588 173.562 174.600 -0.750 0.000 1.124 52 S CA -0.889 57.012 58.200 -0.499 0.000 1.011 52 S CB 1.563 64.714 63.200 -0.082 0.000 1.016 52 S HN 0.663 nan 8.310 nan 0.000 0.485 53 R N 1.515 121.690 120.500 -0.542 0.000 2.594 53 R HA 0.179 4.519 4.340 -0.000 0.000 0.272 53 R C 0.366 176.535 176.300 -0.220 0.000 1.074 53 R CA -0.417 55.475 56.100 -0.347 0.000 1.105 53 R CB 0.446 30.656 30.300 -0.150 0.000 1.008 53 R HN 0.545 nan 8.270 nan 0.000 0.472 54 K N 0.945 121.255 120.400 -0.150 0.000 2.543 54 K HA -0.157 4.163 4.320 -0.000 0.000 0.279 54 K C 0.745 177.287 176.600 -0.097 0.000 1.001 54 K CA 1.418 57.646 56.287 -0.099 0.000 1.088 54 K CB 0.042 32.507 32.500 -0.058 0.000 0.863 54 K HN 0.797 nan 8.250 nan 0.000 0.488 55 G N 2.016 110.757 108.800 -0.098 0.000 2.217 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 55 G C 0.017 174.804 174.900 -0.189 0.000 0.990 55 G CA 0.012 45.043 45.100 -0.116 0.000 0.627 55 G HN 0.580 nan 8.290 nan 0.000 0.522 56 V N 1.301 121.096 119.914 -0.198 0.000 2.585 56 V HA 0.392 4.511 4.120 -0.000 0.000 0.296 56 V C 0.869 176.726 176.094 -0.395 0.000 1.035 56 V CA 0.128 62.272 62.300 -0.261 0.000 1.084 56 V CB 1.555 33.251 31.823 -0.213 0.000 0.953 56 V HN 0.296 nan 8.190 nan 0.000 0.483 57 V N 7.225 126.827 119.914 -0.521 0.000 2.459 57 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 57 V C 0.075 175.771 176.094 -0.664 0.000 1.029 57 V CA -0.728 61.117 62.300 -0.758 0.000 0.874 57 V CB 1.819 33.091 31.823 -0.919 0.000 0.985 57 V HN 0.849 nan 8.190 nan 0.000 0.438 58 R N 2.759 122.746 120.500 -0.854 0.000 2.561 58 R HA 0.799 5.138 4.340 -0.000 0.000 0.297 58 R C 0.058 175.942 176.300 -0.692 0.000 0.969 58 R CA -0.236 55.468 56.100 -0.660 0.000 0.879 58 R CB 2.185 32.086 30.300 -0.664 0.000 1.178 58 R HN 1.081 nan 8.270 nan 0.000 0.445 59 G N 1.604 109.980 108.800 -0.708 0.000 2.334 59 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.315 59 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.315 59 G C -1.639 172.993 174.900 -0.448 0.000 1.284 59 G CA -1.181 43.395 45.100 -0.874 0.000 0.985 59 G HN 0.342 nan 8.290 nan 0.000 0.504 60 L N 1.356 122.467 121.223 -0.186 0.000 2.257 60 L HA 0.523 4.862 4.340 -0.000 0.000 0.290 60 L C 0.305 177.194 176.870 0.032 0.000 1.044 60 L CA -0.725 54.042 54.840 -0.122 0.000 0.810 60 L CB 0.920 43.017 42.059 0.062 0.000 1.193 60 L HN 0.573 nan 8.230 nan 0.000 0.425 61 H N 2.727 121.922 119.070 0.209 0.000 2.502 61 H HA 0.660 5.216 4.556 -0.001 0.000 0.338 61 H C -1.170 174.398 175.328 0.400 0.000 1.155 61 H CA -0.633 55.539 56.048 0.208 0.000 1.237 61 H CB 1.732 31.570 29.762 0.127 0.000 1.534 61 H HN 0.536 nan 8.280 nan 0.000 0.523 62 Y N -1.466 119.026 120.300 0.320 0.000 2.521 62 Y HA 0.280 4.829 4.550 -0.000 0.000 0.326 62 Y C -1.690 174.364 175.900 0.257 0.000 1.176 62 Y CA -1.209 57.080 58.100 0.315 0.000 1.079 62 Y CB 0.864 39.557 38.460 0.388 0.000 1.341 62 Y HN 0.527 nan 8.280 nan 0.000 0.456 63 Q N 3.035 123.039 119.800 0.340 0.000 2.245 63 Q HA 0.549 4.889 4.340 -0.000 0.000 0.256 63 Q C -0.732 175.368 176.000 0.166 0.000 0.942 63 Q CA -1.200 54.712 55.803 0.182 0.000 0.896 63 Q CB 1.917 30.757 28.738 0.169 0.000 1.272 63 Q HN 0.702 nan 8.270 nan 0.000 0.442 64 R N 0.631 121.128 120.500 -0.005 0.000 2.490 64 R HA 0.180 4.519 4.340 -0.000 0.000 0.280 64 R C -0.260 175.979 176.300 -0.101 0.000 1.077 64 R CA -0.169 55.783 56.100 -0.247 0.000 1.065 64 R CB 0.442 30.649 30.300 -0.155 0.000 1.003 64 R HN 0.506 nan 8.270 nan 0.000 0.470 65 T N 4.822 119.242 114.554 -0.223 0.000 2.866 65 T HA 0.039 4.389 4.350 -0.000 0.000 0.293 65 T C -1.540 173.186 174.700 0.042 0.000 1.005 65 T CA -0.452 61.658 62.100 0.017 0.000 1.162 65 T CB 0.381 69.291 68.868 0.071 0.000 0.968 65 T HN 0.468 nan 8.240 nan 0.000 0.530 66 P HA 0.351 nan 4.420 nan 0.000 0.250 66 P C 0.227 177.541 177.300 0.023 0.000 1.808 66 P CA -0.271 62.872 63.100 0.071 0.000 1.117 66 P CB 0.423 32.160 31.700 0.063 0.000 1.602 67 K N 0.853 121.243 120.400 -0.017 0.000 2.455 67 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 67 K C 0.760 177.405 176.600 0.074 0.000 1.027 67 K CA 0.003 56.237 56.287 -0.088 0.000 1.113 67 K CB 0.652 32.875 32.500 -0.462 0.000 0.850 67 K HN 0.430 nan 8.250 nan 0.000 0.503 68 E N 1.307 121.611 120.200 0.173 0.000 2.459 68 E HA -0.093 4.257 4.350 -0.000 0.000 0.264 68 E C -0.756 175.974 176.600 0.218 0.000 1.055 68 E CA 0.657 57.240 56.400 0.305 0.000 0.957 68 E CB 0.580 30.548 29.700 0.448 0.000 0.952 68 E HN 0.069 nan 8.360 nan 0.000 0.448 69 Q N 0.587 120.508 119.800 0.201 0.000 2.359 69 Q HA 0.567 4.907 4.340 -0.000 0.000 0.274 69 Q C -0.443 175.582 176.000 0.041 0.000 1.074 69 Q CA -0.856 55.044 55.803 0.163 0.000 0.810 69 Q CB 2.390 31.249 28.738 0.202 0.000 1.342 69 Q HN 0.748 nan 8.270 nan 0.000 0.427 70 G N 1.476 110.333 108.800 0.094 0.000 2.437 70 G HA2 0.636 4.595 3.960 -0.000 0.000 0.319 70 G HA3 0.636 4.595 3.960 -0.000 0.000 0.319 70 G C -0.916 174.064 174.900 0.133 0.000 1.158 70 G CA -0.379 44.696 45.100 -0.040 0.000 0.899 70 G HN 0.370 nan 8.290 nan 0.000 0.502 71 K N 0.297 120.665 120.400 -0.054 0.000 2.513 71 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 71 K C -1.049 175.726 176.600 0.292 0.000 0.939 71 K CA -0.506 55.883 56.287 0.169 0.000 0.793 71 K CB 2.772 35.306 32.500 0.058 0.000 1.241 71 K HN 0.342 nan 8.250 nan 0.000 0.431 72 I N 4.138 125.000 120.570 0.488 0.000 2.321 72 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 72 I C -0.436 175.923 176.117 0.404 0.000 0.998 72 I CA -0.817 60.803 61.300 0.534 0.000 1.227 72 I CB 0.889 39.289 38.000 0.666 0.000 1.368 72 I HN 0.331 nan 8.210 nan 0.000 0.466 73 I N 6.936 127.656 120.570 0.251 0.000 2.339 73 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 73 I C -0.620 175.635 176.117 0.230 0.000 0.994 73 I CA -0.422 60.932 61.300 0.089 0.000 1.191 73 I CB 1.041 38.992 38.000 -0.081 0.000 1.343 73 I HN 0.360 nan 8.210 nan 0.000 0.458 74 F N 7.196 127.133 119.950 -0.021 0.000 2.520 74 F HA 0.583 5.110 4.527 0.000 0.000 0.322 74 F C -0.638 175.121 175.800 -0.068 0.000 1.103 74 F CA -1.083 56.955 58.000 0.064 0.000 0.926 74 F CB 1.860 40.999 39.000 0.233 0.000 1.154 74 F HN 0.047 nan 8.300 nan 0.000 0.453 75 V N 8.511 128.063 119.914 -0.604 0.000 2.266 75 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 75 V C -1.826 173.812 176.094 -0.760 0.000 1.036 75 V CA -0.994 60.955 62.300 -0.585 0.000 0.828 75 V CB 0.829 32.434 31.823 -0.365 0.000 1.081 75 V HN 0.667 nan 8.190 nan 0.000 0.449 76 P HA -0.021 nan 4.420 nan 0.000 0.233 76 P C 0.322 177.527 177.300 -0.157 0.000 1.167 76 P CA 0.812 63.648 63.100 -0.440 0.000 0.770 76 P CB 0.756 32.325 31.700 -0.217 0.000 0.837 77 K N -0.460 119.836 120.400 -0.174 0.000 2.525 77 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 77 K C -0.136 176.403 176.600 -0.101 0.000 0.934 77 K CA -0.059 56.181 56.287 -0.079 0.000 0.802 77 K CB 1.827 34.328 32.500 0.001 0.000 1.295 77 K HN 0.116 nan 8.250 nan 0.000 0.433 78 G N 2.675 111.424 108.800 -0.085 0.000 2.568 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.222 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.222 78 G C -1.351 173.470 174.900 -0.131 0.000 1.321 78 G CA -0.713 44.332 45.100 -0.090 0.000 0.893 78 G HN 0.614 nan 8.290 nan 0.000 0.569 79 R N -0.485 119.943 120.500 -0.120 0.000 2.515 79 R HA 0.593 4.933 4.340 -0.000 0.000 0.278 79 R C -0.204 176.041 176.300 -0.091 0.000 1.107 79 R CA -0.343 55.692 56.100 -0.109 0.000 0.945 79 R CB 1.661 31.917 30.300 -0.074 0.000 1.219 79 R HN 1.099 nan 8.270 nan 0.000 0.434 80 I N -0.687 119.830 120.570 -0.089 0.000 2.828 80 I HA 0.550 4.719 4.170 -0.000 0.000 0.302 80 I C -1.255 174.902 176.117 0.066 0.000 1.101 80 I CA -1.378 59.904 61.300 -0.030 0.000 1.031 80 I CB 2.083 39.971 38.000 -0.187 0.000 1.231 80 I HN 0.407 nan 8.210 nan 0.000 0.427 81 L N 3.702 125.030 121.223 0.176 0.000 2.272 81 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 81 L C -0.715 176.372 176.870 0.362 0.000 1.045 81 L CA 0.412 55.401 54.840 0.248 0.000 0.842 81 L CB 0.248 42.488 42.059 0.302 0.000 1.224 81 L HN 0.650 nan 8.230 nan 0.000 0.430 82 D N 2.858 123.429 120.400 0.284 0.000 2.255 82 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 82 D C -0.986 175.513 176.300 0.330 0.000 1.078 82 D CA 0.085 54.296 54.000 0.352 0.000 0.896 82 D CB 1.401 42.361 40.800 0.268 0.000 1.194 82 D HN 0.292 nan 8.370 nan 0.000 0.429 83 V N 1.676 121.816 119.914 0.377 0.000 2.789 83 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 83 V C -0.462 175.809 176.094 0.295 0.000 1.073 83 V CA -1.027 61.437 62.300 0.273 0.000 0.921 83 V CB 1.714 33.633 31.823 0.159 0.000 1.009 83 V HN 0.705 nan 8.190 nan 0.000 0.426 84 A N 3.798 126.762 122.820 0.241 0.000 2.332 84 A HA 0.820 5.140 4.320 -0.000 0.000 0.300 84 A C -0.926 176.857 177.584 0.330 0.000 1.153 84 A CA -0.498 51.681 52.037 0.236 0.000 0.764 84 A CB 1.330 20.345 19.000 0.025 0.000 1.174 84 A HN 0.696 nan 8.150 nan 0.000 0.467 85 V N 2.763 122.849 119.914 0.287 0.000 2.370 85 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 85 V C 0.003 176.076 176.094 -0.035 0.000 1.029 85 V CA -0.700 61.693 62.300 0.154 0.000 0.870 85 V CB 1.510 33.303 31.823 -0.050 0.000 0.984 85 V HN 0.899 nan 8.190 nan 0.000 0.451 86 D N 4.260 124.535 120.400 -0.208 0.000 2.368 86 D HA 0.032 4.671 4.640 -0.000 0.000 0.268 86 D C 0.577 176.482 176.300 -0.659 0.000 1.298 86 D CA 0.196 53.733 54.000 -0.773 0.000 0.938 86 D CB 1.213 41.703 40.800 -0.518 0.000 1.101 86 D HN 0.497 nan 8.370 nan 0.000 0.509 87 V N 2.154 121.688 119.914 -0.633 0.000 2.933 87 V HA 0.408 4.527 4.120 -0.000 0.000 0.374 87 V C 0.270 176.354 176.094 -0.016 0.000 1.321 87 V CA -0.715 61.343 62.300 -0.404 0.000 1.290 87 V CB -0.559 30.933 31.823 -0.552 0.000 1.346 87 V HN 0.231 nan 8.190 nan 0.000 0.560 88 R N 0.796 121.303 120.500 0.013 0.000 2.229 88 R HA 0.487 4.827 4.340 -0.000 0.000 0.332 88 R C 0.801 177.215 176.300 0.189 0.000 0.989 88 R CA -0.493 55.665 56.100 0.097 0.000 0.842 88 R CB 1.759 32.002 30.300 -0.096 0.000 1.119 88 R HN 0.273 nan 8.270 nan 0.000 0.456 89 K N 0.762 121.183 120.400 0.034 0.000 2.020 89 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 89 K C 2.041 178.537 176.600 -0.174 0.000 1.050 89 K CA 2.112 58.231 56.287 -0.281 0.000 0.929 89 K CB -0.135 32.226 32.500 -0.232 0.000 0.714 89 K HN 0.469 nan 8.250 nan 0.000 0.443 90 S N 1.131 116.793 115.700 -0.063 0.000 2.381 90 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 90 S C 1.060 175.648 174.600 -0.020 0.000 1.052 90 S CA 1.409 59.588 58.200 -0.035 0.000 1.068 90 S CB -0.357 62.840 63.200 -0.004 0.000 0.918 90 S HN 0.338 nan 8.310 nan 0.000 0.448 91 S N 2.000 117.701 115.700 0.002 0.000 2.546 91 S HA 0.122 4.592 4.470 -0.000 0.000 0.290 91 S C -1.169 173.456 174.600 0.042 0.000 1.290 91 S CA -0.785 57.423 58.200 0.014 0.000 1.069 91 S CB 0.874 64.064 63.200 -0.017 0.000 0.846 91 S HN 0.405 nan 8.310 nan 0.000 0.495 92 P HA -0.045 nan 4.420 nan 0.000 0.222 92 P C 0.919 178.253 177.300 0.056 0.000 1.147 92 P CA 1.109 64.231 63.100 0.037 0.000 0.790 92 P CB -0.382 31.332 31.700 0.023 0.000 0.780 93 T N -5.081 109.504 114.554 0.050 0.000 3.145 93 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 93 T C 0.313 175.031 174.700 0.031 0.000 1.039 93 T CA -0.784 61.338 62.100 0.036 0.000 0.928 93 T CB -1.212 67.669 68.868 0.021 0.000 1.029 93 T HN -0.123 nan 8.240 nan 0.000 0.554 94 F N 2.944 122.845 119.950 -0.082 0.000 2.604 94 F HA 0.318 4.845 4.527 -0.000 0.000 0.390 94 F C 1.488 177.257 175.800 -0.051 0.000 1.053 94 F CA 1.399 59.336 58.000 -0.105 0.000 1.256 94 F CB -0.227 38.720 39.000 -0.089 0.000 0.996 94 F HN 0.440 nan 8.300 nan 0.000 0.564 95 G N 3.500 111.825 108.800 -0.792 0.000 2.205 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 95 G C 0.295 175.199 174.900 0.006 0.000 0.980 95 G CA 0.193 45.016 45.100 -0.462 0.000 0.632 95 G HN 0.627 nan 8.290 nan 0.000 0.533 96 K N 0.099 120.485 120.400 -0.024 0.000 2.126 96 K HA 0.655 4.974 4.320 -0.000 0.000 0.257 96 K C 0.069 176.741 176.600 0.121 0.000 1.007 96 K CA -0.261 56.032 56.287 0.010 0.000 0.928 96 K CB 1.013 33.487 32.500 -0.043 0.000 1.013 96 K HN 0.711 nan 8.250 nan 0.000 0.473 97 Y N -3.439 116.898 120.300 0.061 0.000 2.625 97 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 97 Y C -0.997 174.938 175.900 0.057 0.000 1.123 97 Y CA -1.414 56.735 58.100 0.082 0.000 1.046 97 Y CB 1.067 39.575 38.460 0.080 0.000 1.299 97 Y HN 0.073 nan 8.280 nan 0.000 0.464 98 V N 2.658 122.735 119.914 0.272 0.000 2.487 98 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 98 V C -0.794 175.442 176.094 0.237 0.000 1.028 98 V CA -1.173 61.224 62.300 0.162 0.000 0.860 98 V CB 1.722 33.585 31.823 0.068 0.000 0.991 98 V HN 0.731 nan 8.190 nan 0.000 0.427 99 K N 3.706 124.235 120.400 0.216 0.000 2.159 99 K HA 0.864 5.184 4.320 -0.000 0.000 0.266 99 K C -0.510 176.173 176.600 0.138 0.000 0.975 99 K CA -0.457 55.939 56.287 0.181 0.000 0.865 99 K CB 2.400 34.997 32.500 0.162 0.000 1.087 99 K HN 0.728 nan 8.250 nan 0.000 0.446 100 A N 2.488 125.396 122.820 0.146 0.000 2.398 100 A HA 0.255 4.575 4.320 -0.000 0.000 0.301 100 A C -1.004 176.659 177.584 0.132 0.000 1.041 100 A CA -0.706 51.411 52.037 0.133 0.000 0.711 100 A CB 1.123 20.202 19.000 0.132 0.000 1.240 100 A HN 0.806 nan 8.150 nan 0.000 0.420 101 E N 2.297 122.565 120.200 0.113 0.000 2.129 101 E HA 0.459 4.809 4.350 -0.000 0.000 0.283 101 E C -1.186 175.453 176.600 0.066 0.000 1.080 101 E CA -0.058 56.388 56.400 0.076 0.000 0.867 101 E CB 0.304 30.031 29.700 0.045 0.000 1.056 101 E HN 0.576 nan 8.360 nan 0.000 0.404 102 L N 5.462 126.706 121.223 0.034 0.000 2.313 102 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 102 L C -0.415 176.395 176.870 -0.099 0.000 1.013 102 L CA -0.860 53.986 54.840 0.009 0.000 0.816 102 L CB 1.057 43.132 42.059 0.027 0.000 1.236 102 L HN 0.605 nan 8.230 nan 0.000 0.419 103 N N 0.014 118.616 118.700 -0.163 0.000 2.934 103 N HA 0.156 4.896 4.740 -0.000 0.000 0.253 103 N C 0.021 175.320 175.510 -0.352 0.000 1.466 103 N CA -0.953 51.959 53.050 -0.229 0.000 0.858 103 N CB 0.672 39.046 38.487 -0.188 0.000 1.459 103 N HN 0.537 nan 8.380 nan 0.000 0.532 104 E N -1.100 118.882 120.200 -0.363 0.000 2.274 104 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 104 E C 0.982 177.192 176.600 -0.650 0.000 0.996 104 E CA 0.878 56.962 56.400 -0.527 0.000 0.840 104 E CB -0.031 29.515 29.700 -0.256 0.000 0.772 104 E HN 0.774 nan 8.360 nan 0.000 0.491 105 E N 2.155 122.115 120.200 -0.400 0.000 2.072 105 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 105 E C 1.551 177.936 176.600 -0.359 0.000 0.985 105 E CA 1.705 57.914 56.400 -0.319 0.000 0.801 105 E CB -0.053 29.516 29.700 -0.218 0.000 0.750 105 E HN 0.434 nan 8.360 nan 0.000 0.452 106 N N -0.873 117.562 118.700 -0.441 0.000 2.388 106 N HA -0.105 4.635 4.740 -0.000 0.000 0.176 106 N C 0.050 175.439 175.510 -0.201 0.000 1.062 106 N CA 0.784 53.511 53.050 -0.538 0.000 0.895 106 N CB -0.224 37.541 38.487 -1.204 0.000 1.018 106 N HN 0.198 nan 8.380 nan 0.000 0.456 107 H N -1.224 117.810 119.070 -0.060 0.000 2.921 107 H HA -0.184 4.371 4.556 -0.001 0.000 0.281 107 H C -0.720 174.884 175.328 0.460 0.000 1.165 107 H CA 0.897 57.090 56.048 0.241 0.000 1.151 107 H CB -2.074 27.868 29.762 0.300 0.000 1.311 107 H HN 0.278 nan 8.280 nan 0.000 0.361 108 Y N 0.375 120.807 120.300 0.219 0.000 2.379 108 Y HA 0.296 4.846 4.550 0.000 0.000 0.337 108 Y C 1.306 177.366 175.900 0.266 0.000 1.238 108 Y CA -0.059 58.157 58.100 0.193 0.000 1.405 108 Y CB 0.469 38.988 38.460 0.098 0.000 1.310 108 Y HN 0.072 nan 8.280 nan 0.000 0.569 109 M N 2.918 122.750 119.600 0.386 0.000 2.602 109 M HA 0.458 4.938 4.480 -0.000 0.000 0.312 109 M C -1.198 175.245 176.300 0.239 0.000 1.181 109 M CA -0.556 54.953 55.300 0.349 0.000 0.910 109 M CB 2.334 35.161 32.600 0.378 0.000 1.723 109 M HN 0.334 nan 8.290 nan 0.000 0.459 110 L N 1.917 123.273 121.223 0.223 0.000 2.296 110 L HA 0.404 4.744 4.340 -0.000 0.000 0.286 110 L C -1.131 175.886 176.870 0.244 0.000 1.023 110 L CA -0.373 54.570 54.840 0.171 0.000 0.812 110 L CB 1.157 43.272 42.059 0.094 0.000 1.223 110 L HN 0.758 nan 8.230 nan 0.000 0.421 111 W N 7.384 128.718 121.300 0.056 0.000 2.358 111 W HA 0.410 5.069 4.660 -0.001 0.000 0.307 111 W C -1.376 175.117 176.519 -0.043 0.000 1.203 111 W CA -0.637 56.740 57.345 0.054 0.000 1.279 111 W CB 0.887 30.379 29.460 0.054 0.000 1.264 111 W HN 0.381 nan 8.180 nan 0.000 0.474 112 I N 9.705 129.829 120.570 -0.743 0.000 2.428 112 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 112 I C -1.980 173.382 176.117 -1.257 0.000 1.040 112 I CA -2.226 58.539 61.300 -0.891 0.000 1.171 112 I CB 1.119 38.857 38.000 -0.436 0.000 1.312 112 I HN 0.112 nan 8.210 nan 0.000 0.470 113 P HA 0.062 nan 4.420 nan 0.000 0.269 113 P C -2.416 174.681 177.300 -0.338 0.000 1.217 113 P CA -0.838 61.793 63.100 -0.780 0.000 0.783 113 P CB -0.316 31.218 31.700 -0.277 0.000 0.898 114 P HA -0.009 nan 4.420 nan 0.000 0.261 114 P C 0.911 177.972 177.300 -0.399 0.000 1.173 114 P CA 1.691 64.633 63.100 -0.264 0.000 0.760 114 P CB -0.134 31.407 31.700 -0.265 0.000 0.783 115 G N 0.888 109.118 108.800 -0.951 0.000 2.179 115 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 115 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 115 G C -0.278 174.023 174.900 -0.999 0.000 0.990 115 G CA -0.650 43.471 45.100 -1.632 0.000 0.646 115 G HN 0.372 nan 8.290 nan 0.000 0.517 116 F N 1.052 120.702 119.950 -0.500 0.000 2.507 116 F HA 0.791 5.318 4.527 -0.000 0.000 0.327 116 F C 0.577 176.305 175.800 -0.120 0.000 1.068 116 F CA -0.533 57.301 58.000 -0.277 0.000 0.965 116 F CB 2.066 40.950 39.000 -0.194 0.000 1.192 116 F HN 0.267 nan 8.300 nan 0.000 0.476 117 A N 1.897 124.764 122.820 0.079 0.000 2.274 117 A HA 0.349 4.668 4.320 -0.000 0.000 0.309 117 A C -0.938 176.814 177.584 0.281 0.000 1.226 117 A CA -0.353 51.809 52.037 0.208 0.000 0.853 117 A CB -0.007 19.046 19.000 0.088 0.000 1.146 117 A HN 0.870 nan 8.150 nan 0.000 0.518 118 H N 2.032 121.242 119.070 0.233 0.000 2.459 118 H HA 0.659 5.215 4.556 -0.001 0.000 0.332 118 H C -0.055 175.381 175.328 0.181 0.000 1.094 118 H CA 0.134 56.313 56.048 0.218 0.000 1.224 118 H CB 1.564 31.475 29.762 0.248 0.000 1.449 118 H HN 0.827 nan 8.280 nan 0.000 0.484 119 G N 3.368 111.991 108.800 -0.295 0.000 2.649 119 G HA2 0.479 4.439 3.960 -0.000 0.000 0.290 119 G HA3 0.479 4.439 3.960 -0.000 0.000 0.290 119 G C -1.942 172.940 174.900 -0.030 0.000 1.426 119 G CA -0.703 44.156 45.100 -0.402 0.000 0.794 119 G HN 0.617 nan 8.290 nan 0.000 0.483 120 F N -2.001 117.838 119.950 -0.185 0.000 2.693 120 F HA 0.802 5.328 4.527 -0.001 0.000 0.309 120 F C -1.035 174.489 175.800 -0.461 0.000 1.129 120 F CA -1.283 56.656 58.000 -0.102 0.000 0.948 120 F CB 1.987 40.976 39.000 -0.018 0.000 1.315 120 F HN 0.628 nan 8.300 nan 0.000 0.447 121 Q N 2.000 121.709 119.800 -0.153 0.000 2.316 121 Q HA 0.751 5.090 4.340 -0.000 0.000 0.264 121 Q C -0.915 175.162 176.000 0.129 0.000 0.987 121 Q CA -1.117 54.539 55.803 -0.245 0.000 0.852 121 Q CB 2.052 30.604 28.738 -0.310 0.000 1.287 121 Q HN 1.113 nan 8.270 nan 0.000 0.448 122 A N 5.163 128.044 122.820 0.101 0.000 2.444 122 A HA 0.173 4.493 4.320 -0.000 0.000 0.273 122 A C 0.521 178.099 177.584 -0.011 0.000 1.136 122 A CA -0.081 51.987 52.037 0.053 0.000 0.799 122 A CB -0.076 18.916 19.000 -0.014 0.000 1.081 122 A HN 0.999 nan 8.150 nan 0.000 0.509 123 L N 0.927 122.149 121.223 -0.002 0.000 2.341 123 L HA 0.121 4.460 4.340 -0.000 0.000 0.214 123 L C 0.711 177.567 176.870 -0.023 0.000 1.115 123 L CA 0.688 55.528 54.840 -0.001 0.000 0.820 123 L CB -0.193 41.875 42.059 0.015 0.000 0.944 123 L HN 0.603 nan 8.230 nan 0.000 0.452 124 E N -0.841 119.333 120.200 -0.043 0.000 2.433 124 E HA 0.222 4.572 4.350 -0.000 0.000 0.273 124 E C -1.242 175.309 176.600 -0.082 0.000 0.950 124 E CA -0.818 55.554 56.400 -0.047 0.000 0.796 124 E CB 1.318 30.997 29.700 -0.036 0.000 1.330 124 E HN -0.163 nan 8.360 nan 0.000 0.455 125 D N 0.894 121.248 120.400 -0.075 0.000 2.581 125 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 125 D C -0.704 175.532 176.300 -0.107 0.000 1.145 125 D CA 1.009 54.924 54.000 -0.142 0.000 0.866 125 D CB 0.298 41.129 40.800 0.052 0.000 1.151 125 D HN 0.107 nan 8.370 nan 0.000 0.500 126 S N 1.539 117.092 115.700 -0.245 0.000 2.536 126 S HA 0.557 5.027 4.470 -0.000 0.000 0.287 126 S C -0.047 174.511 174.600 -0.070 0.000 1.101 126 S CA -0.775 57.341 58.200 -0.139 0.000 0.950 126 S CB 1.328 64.414 63.200 -0.191 0.000 1.056 126 S HN 0.262 nan 8.310 nan 0.000 0.481 127 I N 2.372 122.944 120.570 0.003 0.000 2.359 127 I HA 0.484 4.654 4.170 -0.000 0.000 0.294 127 I C -0.883 175.140 176.117 -0.157 0.000 0.987 127 I CA -0.713 60.602 61.300 0.024 0.000 1.225 127 I CB 1.451 39.486 38.000 0.059 0.000 1.366 127 I HN 0.226 nan 8.210 nan 0.000 0.466 128 V N 7.528 127.331 119.914 -0.185 0.000 2.487 128 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 128 V C -0.084 175.819 176.094 -0.318 0.000 1.028 128 V CA -0.505 61.556 62.300 -0.398 0.000 0.860 128 V CB 2.159 33.558 31.823 -0.706 0.000 0.991 128 V HN 0.480 nan 8.190 nan 0.000 0.427 129 I N 4.966 125.347 120.570 -0.314 0.000 2.377 129 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 129 I C -1.271 174.640 176.117 -0.343 0.000 0.987 129 I CA -0.618 60.542 61.300 -0.233 0.000 1.185 129 I CB 1.542 39.427 38.000 -0.192 0.000 1.341 129 I HN 0.523 nan 8.210 nan 0.000 0.455 130 Y N 5.636 125.787 120.300 -0.248 0.000 2.328 130 Y HA 0.446 4.996 4.550 -0.001 0.000 0.333 130 Y C -0.633 175.138 175.900 -0.215 0.000 0.958 130 Y CA -1.287 56.731 58.100 -0.137 0.000 1.167 130 Y CB 0.538 39.007 38.460 0.015 0.000 1.151 130 Y HN 0.262 nan 8.280 nan 0.000 0.470 131 F N 4.220 124.284 119.950 0.190 0.000 2.404 131 F HA 0.481 5.008 4.527 -0.000 0.000 0.358 131 F C 0.070 175.936 175.800 0.110 0.000 1.120 131 F CA -0.747 57.285 58.000 0.053 0.000 1.144 131 F CB 0.460 39.401 39.000 -0.098 0.000 1.133 131 F HN 0.294 nan 8.300 nan 0.000 0.495 132 I N 3.052 123.767 120.570 0.241 0.000 2.359 132 I HA 0.409 4.578 4.170 -0.000 0.000 0.294 132 I C 0.355 176.605 176.117 0.220 0.000 0.987 132 I CA -0.294 61.142 61.300 0.228 0.000 1.225 132 I CB 1.692 39.792 38.000 0.166 0.000 1.366 132 I HN 0.659 nan 8.210 nan 0.000 0.466 133 T N 0.100 114.845 114.554 0.317 0.000 2.910 133 T HA 0.607 4.956 4.350 -0.000 0.000 0.287 133 T C 0.388 175.343 174.700 0.425 0.000 1.050 133 T CA -0.156 62.151 62.100 0.346 0.000 1.011 133 T CB 1.642 70.810 68.868 0.500 0.000 1.195 133 T HN 0.837 nan 8.240 nan 0.000 0.540 134 H N -0.265 118.912 119.070 0.178 0.000 4.803 134 H HA -0.163 4.393 4.556 -0.001 0.000 0.060 134 H C 0.058 175.454 175.328 0.112 0.000 0.602 134 H CA 2.176 58.317 56.048 0.154 0.000 0.950 134 H CB -1.409 28.465 29.762 0.187 0.000 0.516 134 H HN 0.725 nan 8.280 nan 0.000 0.809 135 N N 1.196 120.050 118.700 0.257 0.000 2.240 135 N HA 0.313 5.052 4.740 -0.000 0.000 0.302 135 N C -0.419 175.164 175.510 0.122 0.000 1.106 135 N CA -0.520 52.616 53.050 0.143 0.000 0.778 135 N CB 2.923 41.474 38.487 0.106 0.000 1.431 135 N HN 0.411 nan 8.380 nan 0.000 0.479 136 E N 0.156 120.405 120.200 0.081 0.000 2.385 136 E HA 0.084 4.433 4.350 -0.000 0.000 0.254 136 E C -0.694 175.976 176.600 0.118 0.000 1.228 136 E CA -0.518 55.942 56.400 0.099 0.000 0.956 136 E CB 0.610 30.357 29.700 0.078 0.000 1.116 136 E HN 0.377 nan 8.360 nan 0.000 0.507 137 Y N 1.577 121.881 120.300 0.008 0.000 2.677 137 Y HA 0.114 4.664 4.550 -0.000 0.000 0.335 137 Y C -0.851 175.046 175.900 -0.005 0.000 1.162 137 Y CA -0.143 57.956 58.100 -0.003 0.000 1.483 137 Y CB 0.113 38.565 38.460 -0.013 0.000 1.209 137 Y HN 0.298 nan 8.280 nan 0.000 0.528 138 S N 7.050 122.544 115.700 -0.343 0.000 2.461 138 S HA 0.336 4.805 4.470 -0.000 0.000 0.216 138 S C -2.432 172.009 174.600 -0.266 0.000 1.201 138 S CA -1.205 56.786 58.200 -0.348 0.000 1.171 138 S CB 1.932 65.024 63.200 -0.181 0.000 1.169 138 S HN 0.433 nan 8.310 nan 0.000 0.456 139 P HA -0.071 nan 4.420 nan 0.000 0.215 139 P C -1.567 175.680 177.300 -0.088 0.000 1.163 139 P CA 1.645 64.611 63.100 -0.224 0.000 0.894 139 P CB -1.251 30.313 31.700 -0.226 0.000 0.791 140 P HA -0.193 nan 4.420 nan 0.000 0.219 140 P C 0.856 178.018 177.300 -0.231 0.000 1.145 140 P CA 1.669 64.695 63.100 -0.125 0.000 0.813 140 P CB -0.583 31.047 31.700 -0.117 0.000 0.771 141 H N -2.299 116.708 119.070 -0.105 0.000 2.592 141 H HA 0.162 4.718 4.556 -0.001 0.000 0.265 141 H C 0.445 175.706 175.328 -0.111 0.000 0.955 141 H CA -0.153 55.839 56.048 -0.094 0.000 1.175 141 H CB -0.315 29.407 29.762 -0.067 0.000 1.433 141 H HN 0.207 nan 8.280 nan 0.000 0.537 142 E N 2.177 122.365 120.200 -0.021 0.000 2.480 142 E HA 0.050 4.399 4.350 -0.000 0.000 0.258 142 E C 0.116 176.603 176.600 -0.189 0.000 0.984 142 E CA 0.279 56.627 56.400 -0.088 0.000 0.930 142 E CB 0.686 30.343 29.700 -0.071 0.000 0.936 142 E HN 0.194 nan 8.360 nan 0.000 0.466 143 R N 1.403 121.681 120.500 -0.371 0.000 2.912 143 R HA 0.636 4.975 4.340 -0.000 0.000 0.262 143 R C -0.638 175.319 176.300 -0.571 0.000 1.057 143 R CA -0.672 55.102 56.100 -0.543 0.000 0.981 143 R CB 1.565 31.351 30.300 -0.857 0.000 1.201 143 R HN 0.802 nan 8.270 nan 0.000 0.484 144 c N -0.957 117.472 118.600 -0.285 0.000 3.285 144 c HA 0.766 5.336 4.570 -0.000 0.000 0.325 144 c C -0.230 173.978 174.090 0.198 0.000 1.304 144 c CA -1.131 55.224 56.329 0.043 0.000 1.319 144 c CB 0.676 43.293 42.510 0.178 0.000 1.640 144 c HN 0.928 nan 8.230 nan 0.000 0.477 145 I N -0.292 120.428 120.570 0.250 0.000 2.797 145 I HA 0.723 4.892 4.170 -0.000 0.000 0.307 145 I C 0.091 176.271 176.117 0.106 0.000 1.033 145 I CA -0.213 61.174 61.300 0.145 0.000 1.071 145 I CB 1.947 39.982 38.000 0.057 0.000 1.255 145 I HN 0.814 nan 8.210 nan 0.000 0.445 146 S N 2.440 118.188 115.700 0.081 0.000 2.525 146 S HA 0.045 4.515 4.470 -0.000 0.000 0.285 146 S C 0.894 175.543 174.600 0.082 0.000 1.283 146 S CA 0.029 58.282 58.200 0.089 0.000 1.072 146 S CB 0.011 63.217 63.200 0.009 0.000 0.867 146 S HN 0.729 nan 8.310 nan 0.000 0.492 147 Y N 4.019 124.397 120.300 0.129 0.000 2.228 147 Y HA -0.187 4.363 4.550 0.000 0.000 0.285 147 Y C 2.058 178.184 175.900 0.376 0.000 1.178 147 Y CA 1.694 59.962 58.100 0.281 0.000 1.202 147 Y CB -1.366 37.182 38.460 0.147 0.000 0.974 147 Y HN 0.670 nan 8.280 nan 0.000 0.527 148 S N -1.480 113.615 115.700 -1.008 0.000 2.555 148 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 148 S C 1.650 176.068 174.600 -0.303 0.000 0.978 148 S CA 0.468 58.200 58.200 -0.780 0.000 0.934 148 S CB -1.234 61.505 63.200 -0.769 0.000 0.766 148 S HN 0.633 nan 8.310 nan 0.000 0.533 149 Y N 1.945 122.068 120.300 -0.295 0.000 2.403 149 Y HA 0.182 4.732 4.550 -0.001 0.000 0.291 149 Y C 0.486 176.164 175.900 -0.370 0.000 1.143 149 Y CA 0.454 58.402 58.100 -0.253 0.000 1.257 149 Y CB 0.057 38.399 38.460 -0.197 0.000 0.984 149 Y HN 0.225 nan 8.280 nan 0.000 0.550 150 I N 0.479 120.768 120.570 -0.470 0.000 2.603 150 I HA 0.142 4.312 4.170 -0.000 0.000 0.300 150 I C -0.727 174.899 176.117 -0.819 0.000 1.017 150 I CA -0.923 59.864 61.300 -0.855 0.000 1.098 150 I CB 1.387 38.584 38.000 -1.337 0.000 1.279 150 I HN -0.127 nan 8.210 nan 0.000 0.437 151 D N 5.122 125.118 120.400 -0.672 0.000 2.380 151 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 151 D C -1.003 175.080 176.300 -0.362 0.000 1.154 151 D CA -0.071 53.698 54.000 -0.385 0.000 0.859 151 D CB 0.313 40.982 40.800 -0.219 0.000 1.045 151 D HN 0.199 nan 8.370 nan 0.000 0.495 152 W N 4.516 125.809 121.300 -0.012 0.000 2.438 152 W HA 0.316 4.976 4.660 0.000 0.000 0.324 152 W C -0.898 175.626 176.519 0.008 0.000 1.119 152 W CA -1.585 55.765 57.345 0.007 0.000 1.221 152 W CB 1.015 30.495 29.460 0.033 0.000 1.253 152 W HN 0.346 nan 8.180 nan 0.000 0.555 153 P HA -0.048 nan 4.420 nan 0.000 0.221 153 P C 0.093 177.464 177.300 0.119 0.000 1.150 153 P CA 1.281 64.468 63.100 0.144 0.000 0.800 153 P CB 0.669 32.442 31.700 0.123 0.000 0.787 154 I N 0.203 120.851 120.570 0.130 0.000 2.336 154 I HA 0.195 4.364 4.170 -0.000 0.000 0.292 154 I C 1.609 177.764 176.117 0.064 0.000 0.991 154 I CA -0.654 60.686 61.300 0.068 0.000 1.227 154 I CB 1.891 39.907 38.000 0.028 0.000 1.366 154 I HN -0.281 nan 8.210 nan 0.000 0.466 155 K N 4.093 124.521 120.400 0.046 0.000 2.167 155 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 155 K C 0.484 177.092 176.600 0.014 0.000 1.052 155 K CA 1.274 57.587 56.287 0.043 0.000 0.956 155 K CB 0.181 32.703 32.500 0.037 0.000 0.735 155 K HN 0.427 nan 8.250 nan 0.000 0.451 156 E N 1.090 121.287 120.200 -0.007 0.000 2.222 156 E HA 0.073 4.423 4.350 -0.000 0.000 0.312 156 E C -1.063 175.498 176.600 -0.064 0.000 1.263 156 E CA -0.089 56.293 56.400 -0.029 0.000 1.356 156 E CB 0.285 29.969 29.700 -0.027 0.000 1.180 156 E HN -0.040 nan 8.360 nan 0.000 0.494 157 V N 2.887 122.754 119.914 -0.078 0.000 2.529 157 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 157 V C 0.511 176.497 176.094 -0.179 0.000 1.028 157 V CA 0.078 62.282 62.300 -0.159 0.000 1.074 157 V CB 0.216 31.923 31.823 -0.192 0.000 0.958 157 V HN 0.467 nan 8.190 nan 0.000 0.481 158 I N 6.831 127.276 120.570 -0.208 0.000 2.339 158 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 158 I C -0.306 175.660 176.117 -0.251 0.000 0.994 158 I CA -0.221 60.966 61.300 -0.190 0.000 1.191 158 I CB 1.395 39.307 38.000 -0.145 0.000 1.343 158 I HN 0.519 nan 8.210 nan 0.000 0.458 159 I N 5.089 125.517 120.570 -0.237 0.000 2.722 159 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 159 I C 0.058 176.065 176.117 -0.183 0.000 1.267 159 I CA -0.220 60.915 61.300 -0.275 0.000 1.036 159 I CB 2.263 40.000 38.000 -0.439 0.000 1.281 159 I HN 0.708 nan 8.210 nan 0.000 0.423 160 S N 3.880 119.493 115.700 -0.145 0.000 2.600 160 S HA 0.201 4.670 4.470 -0.000 0.000 0.265 160 S C 0.554 175.113 174.600 -0.068 0.000 1.325 160 S CA -0.299 57.849 58.200 -0.087 0.000 1.002 160 S CB 1.170 64.335 63.200 -0.059 0.000 0.921 160 S HN 0.676 nan 8.310 nan 0.000 0.554 161 D N 1.143 121.517 120.400 -0.043 0.000 2.123 161 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 161 D C 1.781 178.075 176.300 -0.010 0.000 0.992 161 D CA 1.488 55.473 54.000 -0.026 0.000 0.833 161 D CB -0.225 40.564 40.800 -0.018 0.000 0.954 161 D HN 0.646 nan 8.370 nan 0.000 0.455 162 K N 0.293 120.689 120.400 -0.007 0.000 2.057 162 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 162 K C 1.520 178.143 176.600 0.037 0.000 1.049 162 K CA 1.094 57.388 56.287 0.010 0.000 0.931 162 K CB 0.044 32.545 32.500 0.002 0.000 0.714 162 K HN 0.055 nan 8.250 nan 0.000 0.440 163 D N 0.563 120.982 120.400 0.031 0.000 2.183 163 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 163 D C 1.651 177.982 176.300 0.052 0.000 0.969 163 D CA 0.589 54.616 54.000 0.045 0.000 0.842 163 D CB -0.019 40.765 40.800 -0.026 0.000 0.957 163 D HN -0.038 nan 8.370 nan 0.000 0.484 164 L N 0.830 122.058 121.223 0.009 0.000 2.191 164 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 164 L C 2.026 178.945 176.870 0.082 0.000 1.103 164 L CA 1.533 56.398 54.840 0.041 0.000 0.769 164 L CB -0.785 41.271 42.059 -0.005 0.000 0.908 164 L HN 0.223 nan 8.230 nan 0.000 0.438 165 Q N -2.718 117.118 119.800 0.060 0.000 2.319 165 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 165 Q C 0.584 176.622 176.000 0.062 0.000 0.896 165 Q CA -0.110 55.725 55.803 0.054 0.000 0.942 165 Q CB -0.318 28.439 28.738 0.031 0.000 1.083 165 Q HN 0.284 nan 8.270 nan 0.000 0.510 166 c N 4.537 123.188 118.600 0.086 0.000 2.633 166 c HA 0.249 4.819 4.570 -0.000 0.000 0.415 166 c C -1.606 172.536 174.090 0.086 0.000 1.393 166 c CA -1.244 55.139 56.329 0.090 0.000 1.700 166 c CB -0.276 42.306 42.510 0.119 0.000 2.541 166 c HN 0.483 nan 8.230 nan 0.000 0.603 167 P HA 0.158 nan 4.420 nan 0.000 0.274 167 P C -0.119 177.219 177.300 0.063 0.000 1.246 167 P CA 0.034 63.172 63.100 0.063 0.000 0.795 167 P CB 0.488 32.223 31.700 0.059 0.000 1.006 168 S N 0.730 116.463 115.700 0.055 0.000 2.580 168 S HA -0.029 4.441 4.470 -0.000 0.000 0.266 168 S C 1.361 175.987 174.600 0.045 0.000 1.354 168 S CA -0.453 57.779 58.200 0.053 0.000 1.008 168 S CB -0.214 63.021 63.200 0.059 0.000 0.898 168 S HN 0.411 nan 8.310 nan 0.000 0.555 169 L N 1.300 122.525 121.223 0.004 0.000 2.042 169 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 169 L C 2.272 179.188 176.870 0.077 0.000 1.076 169 L CA 2.093 56.896 54.840 -0.062 0.000 0.749 169 L CB -1.206 40.654 42.059 -0.332 0.000 0.893 169 L HN 0.850 nan 8.230 nan 0.000 0.432 170 E N -0.283 119.976 120.200 0.099 0.000 2.265 170 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 170 E C 1.402 178.051 176.600 0.082 0.000 0.996 170 E CA 0.982 57.448 56.400 0.110 0.000 0.832 170 E CB -0.055 29.701 29.700 0.093 0.000 0.756 170 E HN 0.405 nan 8.360 nan 0.000 0.491 171 K N -0.300 120.143 120.400 0.073 0.000 2.399 171 K HA 0.361 4.681 4.320 -0.000 0.000 0.204 171 K C -0.079 176.561 176.600 0.067 0.000 1.023 171 K CA -0.050 56.273 56.287 0.059 0.000 1.127 171 K CB 1.281 33.810 32.500 0.048 0.000 0.856 171 K HN 0.007 nan 8.250 nan 0.000 0.514 172 A N 1.500 124.376 122.820 0.094 0.000 2.295 172 A HA 0.238 4.558 4.320 -0.000 0.000 0.318 172 A C -0.429 177.230 177.584 0.126 0.000 1.134 172 A CA -0.469 51.641 52.037 0.122 0.000 0.827 172 A CB 0.710 19.816 19.000 0.176 0.000 1.136 172 A HN 0.211 nan 8.150 nan 0.000 0.493 173 E N 1.460 121.735 120.200 0.125 0.000 1.941 173 E HA 0.393 4.742 4.350 -0.000 0.000 0.275 173 E C 0.053 176.779 176.600 0.210 0.000 1.113 173 E CA -0.450 56.013 56.400 0.106 0.000 0.878 173 E CB 0.197 29.921 29.700 0.039 0.000 1.070 173 E HN 0.573 nan 8.360 nan 0.000 0.399 174 V N 1.496 121.525 119.914 0.191 0.000 3.602 174 V HA 0.540 4.659 4.120 -0.000 0.000 0.285 174 V C 0.220 176.392 176.094 0.129 0.000 1.187 174 V CA -0.749 61.687 62.300 0.227 0.000 0.940 174 V CB 0.246 32.198 31.823 0.215 0.000 1.250 174 V HN 0.370 nan 8.190 nan 0.000 0.455 175 F N 0.374 120.339 119.950 0.026 0.000 2.375 175 F HA 0.448 4.975 4.527 -0.001 0.000 0.313 175 F C 0.888 176.689 175.800 0.002 0.000 1.176 175 F CA 0.087 58.100 58.000 0.020 0.000 1.142 175 F CB 0.173 39.152 39.000 -0.035 0.000 1.275 175 F HN 0.544 nan 8.300 nan 0.000 0.544 176 D N 0.000 120.517 120.400 0.195 0.000 6.856 176 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 176 D CA 0.000 54.056 54.000 0.094 0.000 0.868 176 D CB 0.000 40.846 40.800 0.077 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683