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_D 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 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.839 32.600 0.398 0.000 1.302 2 P HA 0.306 nan 4.420 nan 0.000 0.254 2 P C -1.269 175.675 177.300 -0.594 0.000 1.631 2 P CA 0.461 63.393 63.100 -0.280 0.000 0.861 2 P CB -0.587 30.914 31.700 -0.331 0.000 1.663 3 F N -0.642 119.315 119.950 0.011 0.000 2.588 3 F HA 0.410 4.936 4.527 -0.002 0.000 0.310 3 F C 0.537 176.219 175.800 -0.197 0.000 1.082 3 F CA -0.951 56.940 58.000 -0.181 0.000 0.929 3 F CB 2.025 40.788 39.000 -0.394 0.000 1.254 3 F HN -0.237 nan 8.300 nan 0.000 0.455 4 E N 1.435 121.564 120.200 -0.118 0.000 2.207 4 E HA 0.579 4.929 4.350 -0.001 0.000 0.270 4 E C -1.685 174.695 176.600 -0.366 0.000 0.927 4 E CA -0.808 55.529 56.400 -0.106 0.000 0.799 4 E CB 2.219 31.881 29.700 -0.063 0.000 1.172 4 E HN 0.323 nan 8.360 nan 0.000 0.404 5 F N 1.062 120.981 119.950 -0.053 0.000 2.518 5 F HA 0.281 4.807 4.527 -0.001 0.000 0.323 5 F C 0.260 176.007 175.800 -0.087 0.000 1.129 5 F CA -0.673 57.264 58.000 -0.105 0.000 0.920 5 F CB 1.699 40.612 39.000 -0.145 0.000 1.160 5 F HN 0.200 nan 8.300 nan 0.000 0.440 6 E N 2.492 122.722 120.200 0.050 0.000 2.129 6 E HA 0.228 4.577 4.350 -0.001 0.000 0.268 6 E C -0.894 175.726 176.600 0.033 0.000 0.900 6 E CA -0.896 55.513 56.400 0.015 0.000 0.755 6 E CB 1.049 30.719 29.700 -0.050 0.000 1.117 6 E HN 0.457 nan 8.360 nan 0.000 0.410 7 N N 3.329 122.049 118.700 0.034 0.000 2.452 7 N HA 0.022 4.761 4.740 -0.001 0.000 0.266 7 N C 0.600 176.119 175.510 0.015 0.000 1.209 7 N CA 0.299 53.366 53.050 0.028 0.000 0.929 7 N CB 0.689 39.190 38.487 0.022 0.000 1.063 7 N HN 0.503 nan 8.380 nan 0.000 0.472 8 L N 0.938 122.167 121.223 0.010 0.000 2.616 8 L HA 0.316 4.655 4.340 -0.001 0.000 0.229 8 L C 0.926 177.797 176.870 0.002 0.000 1.110 8 L CA -0.134 54.708 54.840 0.003 0.000 0.884 8 L CB -0.205 41.855 42.059 0.001 0.000 1.115 8 L HN 0.721 nan 8.230 nan 0.000 0.481 9 G N -0.707 108.097 108.800 0.007 0.000 2.484 9 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.685 9 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.685 9 G C 0.075 174.996 174.900 0.035 0.000 1.294 9 G CA -0.473 44.639 45.100 0.020 0.000 0.879 9 G HN 0.081 nan 8.290 nan 0.000 0.646 10 M N -0.568 119.076 119.600 0.074 0.000 2.856 10 M HA -0.222 4.257 4.480 -0.001 0.000 0.189 10 M C 1.765 178.138 176.300 0.122 0.000 0.612 10 M CA 2.181 57.578 55.300 0.161 0.000 0.673 10 M CB -1.686 31.120 32.600 0.343 0.000 2.440 10 M HN 2.928 nan 8.290 nan 0.000 0.437 11 G N -0.460 108.361 108.800 0.036 0.000 2.175 11 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.244 11 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.244 11 G C -0.028 174.821 174.900 -0.086 0.000 0.982 11 G CA 0.019 45.130 45.100 0.019 0.000 0.641 11 G HN 0.484 nan 8.290 nan 0.000 0.527 12 I N 1.506 121.963 120.570 -0.189 0.000 2.441 12 I HA 0.468 4.638 4.170 -0.001 0.000 0.287 12 I C 0.749 176.860 176.117 -0.009 0.000 1.049 12 I CA -0.701 60.453 61.300 -0.243 0.000 1.381 12 I CB 0.800 38.632 38.000 -0.279 0.000 1.409 12 I HN 0.062 nan 8.210 nan 0.000 0.523 13 I N 6.504 127.146 120.570 0.120 0.000 2.465 13 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 13 I C -0.482 175.698 176.117 0.104 0.000 1.014 13 I CA -0.892 60.502 61.300 0.157 0.000 1.093 13 I CB 2.300 40.447 38.000 0.247 0.000 1.267 13 I HN 0.278 nan 8.210 nan 0.000 0.431 14 L N 7.893 129.132 121.223 0.026 0.000 2.261 14 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 14 L C -0.552 176.229 176.870 -0.148 0.000 1.059 14 L CA 0.182 54.994 54.840 -0.047 0.000 0.816 14 L CB 0.320 42.319 42.059 -0.099 0.000 1.191 14 L HN 0.380 nan 8.230 nan 0.000 0.431 15 I N 5.416 125.896 120.570 -0.149 0.000 2.359 15 I HA 0.351 4.520 4.170 -0.001 0.000 0.294 15 I C -0.184 175.815 176.117 -0.197 0.000 0.987 15 I CA -0.519 60.598 61.300 -0.304 0.000 1.225 15 I CB 0.917 38.723 38.000 -0.323 0.000 1.366 15 I HN 0.497 nan 8.210 nan 0.000 0.466 16 K N 7.542 127.798 120.400 -0.239 0.000 2.521 16 K HA 0.420 4.739 4.320 -0.001 0.000 0.248 16 K C -2.649 173.998 176.600 0.078 0.000 0.978 16 K CA -1.648 54.597 56.287 -0.070 0.000 0.947 16 K CB 1.488 33.831 32.500 -0.263 0.000 1.165 16 K HN 0.263 nan 8.250 nan 0.000 0.445 17 P HA 0.095 nan 4.420 nan 0.000 0.276 17 P C -0.922 176.357 177.300 -0.036 0.000 1.244 17 P CA -0.565 62.578 63.100 0.073 0.000 0.801 17 P CB 0.910 32.688 31.700 0.129 0.000 1.006 18 K N 1.148 121.455 120.400 -0.155 0.000 2.258 18 K HA 0.339 4.658 4.320 -0.001 0.000 0.284 18 K C -0.889 175.629 176.600 -0.137 0.000 1.051 18 K CA -0.553 55.632 56.287 -0.170 0.000 0.923 18 K CB 0.385 32.780 32.500 -0.175 0.000 1.046 18 K HN 0.185 nan 8.250 nan 0.000 0.474 19 V N 5.646 125.420 119.914 -0.234 0.000 2.483 19 V HA 0.367 4.487 4.120 -0.001 0.000 0.295 19 V C -0.795 175.146 176.094 -0.253 0.000 1.035 19 V CA -0.683 61.539 62.300 -0.129 0.000 0.896 19 V CB 1.058 32.786 31.823 -0.159 0.000 0.986 19 V HN 0.582 nan 8.190 nan 0.000 0.447 20 F N 6.308 126.331 119.950 0.121 0.000 2.359 20 F HA 0.459 4.985 4.527 -0.001 0.000 0.369 20 F C -2.067 173.862 175.800 0.215 0.000 1.084 20 F CA -2.522 55.573 58.000 0.158 0.000 1.096 20 F CB 1.331 40.449 39.000 0.197 0.000 1.335 20 F HN 0.313 nan 8.300 nan 0.000 0.457 21 P HA 0.330 nan 4.420 nan 0.000 0.282 21 P C -1.069 176.354 177.300 0.205 0.000 1.249 21 P CA -0.171 63.091 63.100 0.269 0.000 0.806 21 P CB 2.185 33.989 31.700 0.174 0.000 0.984 22 D N 0.107 120.617 120.400 0.184 0.000 2.921 22 D HA 0.150 4.789 4.640 -0.001 0.000 0.329 22 D C 0.966 177.324 176.300 0.097 0.000 1.293 22 D CA -0.752 53.320 54.000 0.120 0.000 0.964 22 D CB 0.194 41.054 40.800 0.101 0.000 1.435 22 D HN 0.256 nan 8.370 nan 0.000 0.548 23 K N -0.258 120.182 120.400 0.066 0.000 2.209 23 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 23 K C 1.512 178.137 176.600 0.043 0.000 1.048 23 K CA 0.797 57.114 56.287 0.050 0.000 0.940 23 K CB -0.075 32.445 32.500 0.034 0.000 0.729 23 K HN 0.210 nan 8.250 nan 0.000 0.451 24 R N 0.613 121.137 120.500 0.041 0.000 2.153 24 R HA 0.066 4.405 4.340 -0.001 0.000 0.218 24 R C 1.156 177.460 176.300 0.007 0.000 1.072 24 R CA 0.765 56.877 56.100 0.021 0.000 0.990 24 R CB 0.193 30.502 30.300 0.015 0.000 0.889 24 R HN 0.547 nan 8.270 nan 0.000 0.452 25 G N -0.007 108.817 108.800 0.040 0.000 2.061 25 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.059 25 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.059 25 G C -1.174 173.815 174.900 0.148 0.000 1.013 25 G CA -0.306 44.796 45.100 0.003 0.000 1.185 25 G HN 0.213 nan 8.290 nan 0.000 0.410 26 F N -1.532 118.496 119.950 0.129 0.000 2.741 26 F HA 0.895 5.421 4.527 -0.002 0.000 0.313 26 F C -1.377 174.560 175.800 0.227 0.000 1.153 26 F CA -1.969 56.134 58.000 0.172 0.000 0.931 26 F CB 1.529 40.615 39.000 0.143 0.000 1.335 26 F HN 0.884 nan 8.300 nan 0.000 0.460 27 F N 2.650 122.851 119.950 0.418 0.000 2.601 27 F HA 0.840 5.366 4.527 -0.002 0.000 0.309 27 F C -1.974 174.015 175.800 0.314 0.000 1.089 27 F CA -1.122 57.036 58.000 0.263 0.000 0.940 27 F CB 2.034 41.098 39.000 0.106 0.000 1.273 27 F HN 0.812 nan 8.300 nan 0.000 0.450 28 L N 1.361 122.181 121.223 -0.670 0.000 2.518 28 L HA 0.642 4.982 4.340 -0.001 0.000 0.257 28 L C -1.697 174.734 176.870 -0.733 0.000 0.980 28 L CA -1.050 53.523 54.840 -0.445 0.000 0.837 28 L CB 2.250 44.206 42.059 -0.172 0.000 1.410 28 L HN 0.588 nan 8.230 nan 0.000 0.410 29 E N 1.072 121.040 120.200 -0.387 0.000 2.229 29 E HA 0.301 4.650 4.350 -0.001 0.000 0.283 29 E C 0.150 176.695 176.600 -0.092 0.000 1.030 29 E CA -0.586 55.664 56.400 -0.250 0.000 0.836 29 E CB 2.561 32.172 29.700 -0.148 0.000 1.068 29 E HN 0.539 nan 8.360 nan 0.000 0.401 30 V N 3.422 123.285 119.914 -0.084 0.000 2.436 30 V HA 0.049 4.169 4.120 -0.001 0.000 0.240 30 V C 0.155 176.227 176.094 -0.037 0.000 1.040 30 V CA 0.710 62.956 62.300 -0.090 0.000 1.052 30 V CB 0.046 31.655 31.823 -0.356 0.000 0.707 30 V HN 0.541 nan 8.190 nan 0.000 0.469 31 F N 1.374 121.039 119.950 -0.476 0.000 2.556 31 F HA 0.681 5.208 4.527 -0.001 0.000 0.314 31 F C -0.825 174.552 175.800 -0.705 0.000 1.106 31 F CA -1.238 56.138 58.000 -1.040 0.000 0.911 31 F CB 1.499 39.808 39.000 -1.152 0.000 1.190 31 F HN -0.159 nan 8.300 nan 0.000 0.448 32 K N 4.416 123.827 120.400 -1.649 0.000 2.541 32 K HA 0.249 4.569 4.320 -0.001 0.000 0.250 32 K C 0.273 176.155 176.600 -1.197 0.000 0.950 32 K CA -0.510 55.102 56.287 -1.125 0.000 0.805 32 K CB 2.030 34.353 32.500 -0.295 0.000 1.166 32 K HN 0.711 nan 8.250 nan 0.000 0.430 33 S N 2.180 117.216 115.700 -1.108 0.000 2.359 33 S HA -0.263 4.206 4.470 -0.001 0.000 0.223 33 S C 1.694 176.175 174.600 -0.198 0.000 1.039 33 S CA 2.157 60.045 58.200 -0.519 0.000 1.042 33 S CB 0.028 63.077 63.200 -0.251 0.000 0.915 33 S HN 0.737 nan 8.310 nan 0.000 0.439 34 E N 0.142 120.243 120.200 -0.164 0.000 2.051 34 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 34 E C 1.576 178.164 176.600 -0.019 0.000 0.991 34 E CA 1.660 58.019 56.400 -0.069 0.000 0.799 34 E CB -0.327 29.339 29.700 -0.057 0.000 0.748 34 E HN 0.559 nan 8.360 nan 0.000 0.449 35 D N -0.267 120.153 120.400 0.034 0.000 2.117 35 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 35 D C 1.737 178.111 176.300 0.124 0.000 0.987 35 D CA 0.831 54.916 54.000 0.141 0.000 0.829 35 D CB -0.302 40.715 40.800 0.361 0.000 0.961 35 D HN 0.223 nan 8.370 nan 0.000 0.460 36 F N 1.233 121.072 119.950 -0.185 0.000 2.163 36 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 36 F C 2.638 178.283 175.800 -0.258 0.000 1.094 36 F CA 0.803 58.671 58.000 -0.221 0.000 1.290 36 F CB -1.009 37.927 39.000 -0.105 0.000 1.017 36 F HN -0.105 nan 8.300 nan 0.000 0.483 37 T N -0.428 114.130 114.554 0.007 0.000 2.720 37 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 37 T C 2.079 176.705 174.700 -0.124 0.000 1.037 37 T CA 1.406 63.465 62.100 -0.068 0.000 1.144 37 T CB -0.250 68.593 68.868 -0.040 0.000 0.864 37 T HN 0.121 nan 8.240 nan 0.000 0.444 38 K N 0.143 120.466 120.400 -0.128 0.000 2.281 38 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 38 K C 1.370 177.815 176.600 -0.259 0.000 1.046 38 K CA 0.930 57.123 56.287 -0.157 0.000 0.938 38 K CB -0.001 32.421 32.500 -0.130 0.000 0.737 38 K HN 0.239 nan 8.250 nan 0.000 0.458 39 M N -0.000 119.364 119.600 -0.393 0.000 2.383 39 M HA 0.130 4.609 4.480 -0.001 0.000 0.247 39 M C -0.174 175.884 176.300 -0.404 0.000 1.117 39 M CA 0.385 55.355 55.300 -0.550 0.000 0.995 39 M CB 0.202 32.126 32.600 -1.128 0.000 1.480 39 M HN 0.089 nan 8.290 nan 0.000 0.485 40 R N -0.215 120.115 120.500 -0.285 0.000 3.936 40 R HA -0.134 4.205 4.340 -0.001 0.000 0.366 40 R C -0.465 175.656 176.300 -0.298 0.000 1.158 40 R CA 0.464 56.444 56.100 -0.199 0.000 0.969 40 R CB -2.402 27.838 30.300 -0.100 0.000 1.504 40 R HN 0.315 nan 8.270 nan 0.000 0.538 41 I N 2.808 123.090 120.570 -0.480 0.000 2.297 41 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 41 I C -1.527 174.401 176.117 -0.316 0.000 1.033 41 I CA -2.090 58.757 61.300 -0.756 0.000 1.253 41 I CB 0.908 38.337 38.000 -0.952 0.000 1.396 41 I HN -0.168 nan 8.210 nan 0.000 0.476 42 P HA 0.112 nan 4.420 nan 0.000 0.279 42 P C -0.776 176.491 177.300 -0.055 0.000 1.282 42 P CA -0.556 62.470 63.100 -0.123 0.000 0.788 42 P CB 0.538 32.120 31.700 -0.197 0.000 1.139 43 N N -1.115 117.577 118.700 -0.014 0.000 2.492 43 N HA 0.131 4.870 4.740 -0.001 0.000 0.260 43 N C -0.361 175.091 175.510 -0.097 0.000 1.215 43 N CA -0.550 52.521 53.050 0.036 0.000 0.923 43 N CB 0.413 38.939 38.487 0.065 0.000 1.092 43 N HN 0.125 nan 8.380 nan 0.000 0.448 44 V N 3.605 123.339 119.914 -0.299 0.000 2.521 44 V HA -0.007 4.112 4.120 -0.001 0.000 0.286 44 V C 1.121 177.184 176.094 -0.051 0.000 1.034 44 V CA 0.163 62.314 62.300 -0.248 0.000 1.045 44 V CB 0.435 31.953 31.823 -0.509 0.000 0.974 44 V HN 0.584 nan 8.190 nan 0.000 0.480 45 I N 1.795 122.380 120.570 0.025 0.000 4.139 45 I HA 0.426 4.595 4.170 -0.001 0.000 0.335 45 I C 0.369 176.532 176.117 0.077 0.000 1.327 45 I CA 0.397 61.729 61.300 0.053 0.000 1.112 45 I CB -0.013 38.022 38.000 0.058 0.000 1.058 45 I HN 0.661 nan 8.210 nan 0.000 0.396 46 Q N 0.177 120.035 119.800 0.097 0.000 2.353 46 Q HA 0.623 4.962 4.340 -0.001 0.000 0.275 46 Q C -1.507 174.573 176.000 0.133 0.000 1.029 46 Q CA -0.454 55.412 55.803 0.106 0.000 0.848 46 Q CB 2.190 30.992 28.738 0.106 0.000 1.390 46 Q HN 0.207 nan 8.270 nan 0.000 0.401 47 T N 3.022 117.647 114.554 0.118 0.000 2.881 47 T HA 0.588 4.937 4.350 -0.001 0.000 0.290 47 T C -1.067 173.672 174.700 0.064 0.000 1.000 47 T CA -0.721 61.445 62.100 0.110 0.000 0.978 47 T CB 0.971 69.934 68.868 0.158 0.000 0.997 47 T HN 0.533 nan 8.240 nan 0.000 0.443 48 N N 1.774 120.520 118.700 0.077 0.000 2.453 48 N HA 0.669 5.408 4.740 -0.001 0.000 0.290 48 N C -1.067 174.581 175.510 0.230 0.000 1.250 48 N CA -0.810 52.291 53.050 0.086 0.000 0.815 48 N CB 1.788 40.234 38.487 -0.067 0.000 1.381 48 N HN 0.514 nan 8.380 nan 0.000 0.510 49 M N 0.585 120.316 119.600 0.219 0.000 2.433 49 M HA 0.377 4.856 4.480 -0.001 0.000 0.290 49 M C -1.449 175.028 176.300 0.296 0.000 1.173 49 M CA -0.482 54.965 55.300 0.244 0.000 0.905 49 M CB 1.752 34.425 32.600 0.122 0.000 1.692 49 M HN 0.732 nan 8.290 nan 0.000 0.462 50 S N 2.849 118.764 115.700 0.358 0.000 2.549 50 S HA 0.735 5.205 4.470 -0.001 0.000 0.280 50 S C -1.363 173.393 174.600 0.260 0.000 1.109 50 S CA -0.712 57.678 58.200 0.317 0.000 0.905 50 S CB 2.103 65.574 63.200 0.452 0.000 1.081 50 S HN 0.594 nan 8.310 nan 0.000 0.477 51 F N 1.893 121.900 119.950 0.096 0.000 2.443 51 F HA 0.769 5.295 4.527 -0.001 0.000 0.335 51 F C -0.596 175.250 175.800 0.078 0.000 1.104 51 F CA -0.210 57.826 58.000 0.060 0.000 1.013 51 F CB 1.930 40.949 39.000 0.031 0.000 1.136 51 F HN 0.711 nan 8.300 nan 0.000 0.470 52 S N 5.063 120.263 115.700 -0.833 0.000 2.571 52 S HA 0.513 4.983 4.470 -0.001 0.000 0.284 52 S C -0.645 173.478 174.600 -0.794 0.000 1.128 52 S CA -0.900 56.960 58.200 -0.568 0.000 0.970 52 S CB 1.616 64.730 63.200 -0.143 0.000 1.039 52 S HN 0.669 nan 8.310 nan 0.000 0.485 53 R N 1.584 121.786 120.500 -0.496 0.000 2.698 53 R HA 0.079 4.418 4.340 -0.001 0.000 0.266 53 R C 0.420 176.602 176.300 -0.198 0.000 1.026 53 R CA -0.077 55.861 56.100 -0.271 0.000 1.102 53 R CB 0.329 30.559 30.300 -0.116 0.000 0.978 53 R HN 0.539 nan 8.270 nan 0.000 0.436 54 K N 1.181 121.503 120.400 -0.129 0.000 2.543 54 K HA -0.158 4.161 4.320 -0.001 0.000 0.279 54 K C 0.799 177.344 176.600 -0.092 0.000 1.001 54 K CA 1.359 57.593 56.287 -0.089 0.000 1.088 54 K CB 0.044 32.514 32.500 -0.049 0.000 0.863 54 K HN 0.790 nan 8.250 nan 0.000 0.488 55 G N 2.061 110.804 108.800 -0.096 0.000 2.217 55 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 55 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 55 G C 0.070 174.858 174.900 -0.187 0.000 0.990 55 G CA 0.027 45.058 45.100 -0.114 0.000 0.627 55 G HN 0.587 nan 8.290 nan 0.000 0.522 56 V N 1.172 120.965 119.914 -0.202 0.000 2.673 56 V HA 0.360 4.479 4.120 -0.001 0.000 0.303 56 V C 0.868 176.709 176.094 -0.421 0.000 1.046 56 V CA 0.328 62.463 62.300 -0.274 0.000 1.126 56 V CB 1.562 33.246 31.823 -0.232 0.000 0.934 56 V HN 0.361 nan 8.190 nan 0.000 0.487 57 V N 7.108 126.692 119.914 -0.550 0.000 2.448 57 V HA 0.554 4.674 4.120 -0.001 0.000 0.295 57 V C 0.046 175.713 176.094 -0.712 0.000 1.025 57 V CA -0.770 61.045 62.300 -0.808 0.000 0.859 57 V CB 1.726 32.976 31.823 -0.955 0.000 0.988 57 V HN 0.842 nan 8.190 nan 0.000 0.431 58 R N 2.808 122.765 120.500 -0.905 0.000 2.599 58 R HA 0.830 5.169 4.340 -0.001 0.000 0.295 58 R C 0.153 176.039 176.300 -0.689 0.000 0.963 58 R CA -0.246 55.445 56.100 -0.681 0.000 0.883 58 R CB 2.196 32.092 30.300 -0.673 0.000 1.171 58 R HN 1.092 nan 8.270 nan 0.000 0.450 59 G N 1.499 109.886 108.800 -0.687 0.000 2.353 59 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.615 59 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.615 59 G C -1.541 173.123 174.900 -0.394 0.000 1.280 59 G CA -1.153 43.428 45.100 -0.864 0.000 1.000 59 G HN 0.354 nan 8.290 nan 0.000 0.516 60 L N 1.412 122.542 121.223 -0.154 0.000 2.262 60 L HA 0.501 4.840 4.340 -0.001 0.000 0.288 60 L C 0.317 177.214 176.870 0.045 0.000 1.035 60 L CA -0.722 54.066 54.840 -0.085 0.000 0.820 60 L CB 0.961 43.093 42.059 0.122 0.000 1.204 60 L HN 0.590 nan 8.230 nan 0.000 0.424 61 H N 2.780 121.977 119.070 0.211 0.000 2.502 61 H HA 0.635 5.190 4.556 -0.001 0.000 0.338 61 H C -1.144 174.399 175.328 0.359 0.000 1.155 61 H CA -0.608 55.547 56.048 0.180 0.000 1.237 61 H CB 1.726 31.562 29.762 0.124 0.000 1.534 61 H HN 0.519 nan 8.280 nan 0.000 0.523 62 Y N -1.545 118.936 120.300 0.302 0.000 2.565 62 Y HA 0.301 4.850 4.550 -0.001 0.000 0.330 62 Y C -1.676 174.332 175.900 0.180 0.000 1.150 62 Y CA -1.259 57.008 58.100 0.277 0.000 1.055 62 Y CB 0.965 39.626 38.460 0.335 0.000 1.337 62 Y HN 0.515 nan 8.280 nan 0.000 0.457 63 Q N 3.102 123.057 119.800 0.259 0.000 2.235 63 Q HA 0.592 4.931 4.340 -0.001 0.000 0.256 63 Q C -0.659 175.454 176.000 0.189 0.000 0.951 63 Q CA -1.198 54.679 55.803 0.124 0.000 0.890 63 Q CB 2.496 31.319 28.738 0.140 0.000 1.279 63 Q HN 0.706 nan 8.270 nan 0.000 0.444 64 R N -0.000 120.517 120.500 0.028 0.000 2.608 64 R HA 0.414 4.753 4.340 -0.001 0.000 0.255 64 R C -0.288 176.108 176.300 0.160 0.000 1.086 64 R CA -0.496 55.556 56.100 -0.081 0.000 1.125 64 R CB 0.962 31.146 30.300 -0.194 0.000 1.193 64 R HN 0.560 nan 8.270 nan 0.000 0.553 65 T N 2.466 117.140 114.554 0.201 0.000 2.918 65 T HA 0.107 4.456 4.350 -0.001 0.000 0.302 65 T C -1.689 173.098 174.700 0.146 0.000 1.045 65 T CA -0.927 61.281 62.100 0.180 0.000 1.114 65 T CB 0.688 69.680 68.868 0.207 0.000 0.965 65 T HN 0.433 nan 8.240 nan 0.000 0.540 66 P HA 0.267 nan 4.420 nan 0.000 0.236 66 P C -0.013 177.217 177.300 -0.117 0.000 1.709 66 P CA -0.158 62.935 63.100 -0.012 0.000 0.942 66 P CB 0.202 31.903 31.700 0.002 0.000 1.615 67 K N 0.547 120.840 120.400 -0.177 0.000 2.592 67 K HA 0.089 4.409 4.320 -0.001 0.000 0.203 67 K C 0.717 177.344 176.600 0.044 0.000 1.070 67 K CA -0.084 56.105 56.287 -0.164 0.000 1.062 67 K CB 0.906 33.137 32.500 -0.448 0.000 0.814 67 K HN 0.333 nan 8.250 nan 0.000 0.502 68 E N 1.739 122.027 120.200 0.146 0.000 2.508 68 E HA -0.124 4.225 4.350 -0.001 0.000 0.266 68 E C -0.728 175.949 176.600 0.129 0.000 1.010 68 E CA 0.815 57.348 56.400 0.222 0.000 0.955 68 E CB 0.530 30.341 29.700 0.186 0.000 0.946 68 E HN 0.118 nan 8.360 nan 0.000 0.454 69 Q N 0.804 120.675 119.800 0.118 0.000 2.289 69 Q HA 0.548 4.888 4.340 -0.001 0.000 0.270 69 Q C -0.404 175.623 176.000 0.044 0.000 1.038 69 Q CA -0.691 55.189 55.803 0.128 0.000 0.812 69 Q CB 2.408 31.263 28.738 0.194 0.000 1.300 69 Q HN 0.761 nan 8.270 nan 0.000 0.427 70 G N 1.735 110.614 108.800 0.132 0.000 2.451 70 G HA2 0.639 4.598 3.960 -0.001 0.000 0.303 70 G HA3 0.639 4.598 3.960 -0.001 0.000 0.303 70 G C -0.839 174.190 174.900 0.214 0.000 1.166 70 G CA -0.326 44.816 45.100 0.070 0.000 0.884 70 G HN 0.373 nan 8.290 nan 0.000 0.514 71 K N -0.086 120.355 120.400 0.068 0.000 2.501 71 K HA 0.418 4.737 4.320 -0.001 0.000 0.252 71 K C -1.448 175.331 176.600 0.298 0.000 0.934 71 K CA -0.602 55.802 56.287 0.196 0.000 0.797 71 K CB 2.506 35.041 32.500 0.060 0.000 1.270 71 K HN 0.286 nan 8.250 nan 0.000 0.431 72 I N 3.871 124.685 120.570 0.406 0.000 2.362 72 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 72 I C -0.572 175.727 176.117 0.303 0.000 0.994 72 I CA -0.576 60.978 61.300 0.423 0.000 1.158 72 I CB 1.081 39.394 38.000 0.523 0.000 1.315 72 I HN 0.350 nan 8.210 nan 0.000 0.451 73 I N 6.496 127.171 120.570 0.176 0.000 2.412 73 I HA 0.460 4.629 4.170 -0.001 0.000 0.296 73 I C -0.739 175.491 176.117 0.188 0.000 0.987 73 I CA -0.706 60.613 61.300 0.031 0.000 1.180 73 I CB 1.372 39.298 38.000 -0.123 0.000 1.340 73 I HN 0.395 nan 8.210 nan 0.000 0.455 74 F N 6.201 126.088 119.950 -0.105 0.000 2.596 74 F HA 0.565 5.092 4.527 -0.001 0.000 0.311 74 F C -1.296 174.448 175.800 -0.094 0.000 1.116 74 F CA -0.876 57.124 58.000 0.001 0.000 0.957 74 F CB 1.740 40.823 39.000 0.139 0.000 1.250 74 F HN 0.022 nan 8.300 nan 0.000 0.444 75 V N 8.311 127.847 119.914 -0.631 0.000 2.320 75 V HA 0.297 4.417 4.120 -0.001 0.000 0.268 75 V C -1.874 173.845 176.094 -0.624 0.000 1.021 75 V CA -1.008 60.962 62.300 -0.549 0.000 0.813 75 V CB 1.088 32.715 31.823 -0.326 0.000 1.054 75 V HN 0.675 nan 8.190 nan 0.000 0.444 76 P HA -0.013 nan 4.420 nan 0.000 0.229 76 P C 0.362 177.611 177.300 -0.085 0.000 1.160 76 P CA 0.808 63.719 63.100 -0.314 0.000 0.777 76 P CB 0.742 32.332 31.700 -0.184 0.000 0.814 77 K N 0.233 120.565 120.400 -0.112 0.000 2.553 77 K HA 0.484 4.803 4.320 -0.001 0.000 0.250 77 K C 0.059 176.623 176.600 -0.060 0.000 0.953 77 K CA 0.179 56.445 56.287 -0.035 0.000 0.800 77 K CB 1.989 34.508 32.500 0.033 0.000 1.243 77 K HN 0.226 nan 8.250 nan 0.000 0.435 78 G N 3.285 112.052 108.800 -0.055 0.000 2.508 78 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 78 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 78 G C -1.435 173.404 174.900 -0.101 0.000 1.287 78 G CA -0.622 44.440 45.100 -0.064 0.000 0.916 78 G HN 0.640 nan 8.290 nan 0.000 0.574 79 R N -0.486 119.960 120.500 -0.091 0.000 2.535 79 R HA 0.633 4.973 4.340 -0.001 0.000 0.274 79 R C -0.016 176.249 176.300 -0.059 0.000 1.090 79 R CA -0.303 55.747 56.100 -0.084 0.000 0.930 79 R CB 1.716 31.982 30.300 -0.057 0.000 1.223 79 R HN 1.087 nan 8.270 nan 0.000 0.441 80 I N -0.592 119.945 120.570 -0.056 0.000 2.846 80 I HA 0.602 4.771 4.170 -0.001 0.000 0.307 80 I C -1.207 174.963 176.117 0.088 0.000 1.053 80 I CA -1.424 59.886 61.300 0.016 0.000 1.050 80 I CB 1.985 39.930 38.000 -0.091 0.000 1.239 80 I HN 0.477 nan 8.210 nan 0.000 0.439 81 L N 3.545 124.882 121.223 0.190 0.000 2.255 81 L HA 0.500 4.839 4.340 -0.001 0.000 0.289 81 L C -0.806 176.276 176.870 0.353 0.000 1.046 81 L CA 0.465 55.452 54.840 0.246 0.000 0.816 81 L CB 0.631 42.867 42.059 0.295 0.000 1.197 81 L HN 0.697 nan 8.230 nan 0.000 0.427 82 D N 3.219 123.791 120.400 0.288 0.000 2.193 82 D HA 0.627 5.266 4.640 -0.001 0.000 0.249 82 D C -1.206 175.297 176.300 0.340 0.000 1.034 82 D CA -0.093 54.123 54.000 0.361 0.000 0.902 82 D CB 1.674 42.641 40.800 0.278 0.000 1.182 82 D HN 0.329 nan 8.370 nan 0.000 0.436 83 V N 1.590 121.740 119.914 0.394 0.000 2.841 83 V HA 0.807 4.926 4.120 -0.001 0.000 0.310 83 V C -0.522 175.780 176.094 0.346 0.000 1.090 83 V CA -0.958 61.521 62.300 0.299 0.000 0.930 83 V CB 1.639 33.560 31.823 0.163 0.000 1.014 83 V HN 0.741 nan 8.190 nan 0.000 0.425 84 A N 3.575 126.581 122.820 0.309 0.000 2.343 84 A HA 0.907 5.227 4.320 -0.001 0.000 0.316 84 A C -1.145 176.710 177.584 0.452 0.000 1.104 84 A CA -0.585 51.657 52.037 0.341 0.000 0.768 84 A CB 1.779 20.858 19.000 0.132 0.000 1.213 84 A HN 0.739 nan 8.150 nan 0.000 0.456 85 V N 2.805 122.990 119.914 0.453 0.000 2.483 85 V HA 0.242 4.362 4.120 -0.001 0.000 0.297 85 V C -0.590 175.452 176.094 -0.086 0.000 1.027 85 V CA -0.724 61.726 62.300 0.249 0.000 0.855 85 V CB 1.712 33.618 31.823 0.137 0.000 0.995 85 V HN 0.962 nan 8.190 nan 0.000 0.424 86 D N 3.961 124.090 120.400 -0.451 0.000 2.382 86 D HA 0.098 4.738 4.640 -0.001 0.000 0.259 86 D C 0.659 176.607 176.300 -0.587 0.000 1.224 86 D CA 0.221 53.645 54.000 -0.960 0.000 0.894 86 D CB 1.599 41.916 40.800 -0.804 0.000 1.127 86 D HN 0.475 nan 8.370 nan 0.000 0.487 87 V N 1.831 121.480 119.914 -0.441 0.000 3.085 87 V HA 0.373 4.493 4.120 -0.001 0.000 0.345 87 V C 0.436 176.625 176.094 0.159 0.000 1.397 87 V CA -0.624 61.554 62.300 -0.203 0.000 1.165 87 V CB -0.538 31.009 31.823 -0.461 0.000 1.153 87 V HN 0.254 nan 8.190 nan 0.000 0.495 88 R N 1.624 122.181 120.500 0.095 0.000 2.196 88 R HA 0.421 4.760 4.340 -0.001 0.000 0.340 88 R C 0.976 177.390 176.300 0.190 0.000 1.043 88 R CA -0.373 55.807 56.100 0.133 0.000 0.883 88 R CB 1.183 31.451 30.300 -0.053 0.000 1.078 88 R HN 0.457 nan 8.270 nan 0.000 0.462 89 K N 0.823 121.233 120.400 0.017 0.000 2.034 89 K HA -0.219 4.100 4.320 -0.001 0.000 0.214 89 K C 1.599 178.087 176.600 -0.187 0.000 1.051 89 K CA 2.118 58.169 56.287 -0.394 0.000 0.931 89 K CB -0.196 32.057 32.500 -0.411 0.000 0.715 89 K HN 0.497 nan 8.250 nan 0.000 0.446 90 S N 0.721 116.372 115.700 -0.082 0.000 2.595 90 S HA -0.042 4.428 4.470 -0.001 0.000 0.235 90 S C 0.943 175.531 174.600 -0.021 0.000 0.974 90 S CA 0.062 58.231 58.200 -0.051 0.000 0.942 90 S CB -0.141 63.041 63.200 -0.030 0.000 0.766 90 S HN 0.224 nan 8.310 nan 0.000 0.536 91 S N 2.828 118.529 115.700 0.002 0.000 2.499 91 S HA 0.313 4.783 4.470 -0.001 0.000 0.275 91 S C -1.269 173.352 174.600 0.035 0.000 1.257 91 S CA -1.686 56.519 58.200 0.009 0.000 1.050 91 S CB 0.795 63.983 63.200 -0.021 0.000 0.937 91 S HN 0.070 nan 8.310 nan 0.000 0.490 92 P HA -0.161 nan 4.420 nan 0.000 0.219 92 P C 1.006 178.332 177.300 0.044 0.000 1.153 92 P CA 1.663 64.779 63.100 0.027 0.000 0.865 92 P CB -0.524 31.186 31.700 0.016 0.000 0.788 93 T N -5.056 109.516 114.554 0.030 0.000 3.163 93 T HA 0.133 4.482 4.350 -0.001 0.000 0.252 93 T C 0.344 175.038 174.700 -0.011 0.000 1.056 93 T CA -0.755 61.350 62.100 0.008 0.000 0.947 93 T CB -1.227 67.636 68.868 -0.008 0.000 1.016 93 T HN -0.105 nan 8.240 nan 0.000 0.554 94 F N 2.920 122.806 119.950 -0.107 0.000 2.623 94 F HA 0.311 4.837 4.527 -0.001 0.000 0.381 94 F C 1.498 177.251 175.800 -0.077 0.000 1.081 94 F CA 1.293 59.219 58.000 -0.123 0.000 1.293 94 F CB -0.230 38.712 39.000 -0.097 0.000 1.006 94 F HN 0.436 nan 8.300 nan 0.000 0.578 95 G N 3.584 111.812 108.800 -0.953 0.000 2.212 95 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.266 95 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.266 95 G C 0.374 175.226 174.900 -0.081 0.000 0.978 95 G CA 0.238 44.966 45.100 -0.620 0.000 0.632 95 G HN 0.644 nan 8.290 nan 0.000 0.537 96 K N 0.137 120.482 120.400 -0.090 0.000 2.154 96 K HA 0.580 4.899 4.320 -0.001 0.000 0.264 96 K C 0.006 176.664 176.600 0.095 0.000 1.008 96 K CA -0.184 56.090 56.287 -0.023 0.000 0.937 96 K CB 1.065 33.530 32.500 -0.057 0.000 1.002 96 K HN 0.675 nan 8.250 nan 0.000 0.469 97 Y N -2.866 117.472 120.300 0.064 0.000 2.588 97 Y HA 0.610 5.159 4.550 -0.001 0.000 0.343 97 Y C -0.954 174.995 175.900 0.082 0.000 1.065 97 Y CA -1.373 56.790 58.100 0.105 0.000 1.038 97 Y CB 0.950 39.455 38.460 0.076 0.000 1.297 97 Y HN 0.100 nan 8.280 nan 0.000 0.467 98 V N 2.658 122.751 119.914 0.297 0.000 2.555 98 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 98 V C -0.622 175.630 176.094 0.264 0.000 1.038 98 V CA -1.162 61.251 62.300 0.189 0.000 0.887 98 V CB 1.712 33.589 31.823 0.090 0.000 0.991 98 V HN 0.758 nan 8.190 nan 0.000 0.434 99 K N 2.932 123.463 120.400 0.218 0.000 2.244 99 K HA 0.856 5.176 4.320 -0.001 0.000 0.260 99 K C -0.680 176.003 176.600 0.138 0.000 0.951 99 K CA -0.444 55.950 56.287 0.178 0.000 0.826 99 K CB 2.186 34.777 32.500 0.152 0.000 1.108 99 K HN 0.831 nan 8.250 nan 0.000 0.433 100 A N 2.512 125.421 122.820 0.148 0.000 2.427 100 A HA 0.235 4.554 4.320 -0.001 0.000 0.298 100 A C -1.114 176.552 177.584 0.138 0.000 1.036 100 A CA -0.684 51.436 52.037 0.138 0.000 0.701 100 A CB 1.169 20.253 19.000 0.140 0.000 1.250 100 A HN 0.813 nan 8.150 nan 0.000 0.412 101 E N 2.694 122.963 120.200 0.115 0.000 2.104 101 E HA 0.406 4.755 4.350 -0.001 0.000 0.278 101 E C -1.114 175.525 176.600 0.064 0.000 1.127 101 E CA -0.054 56.393 56.400 0.078 0.000 0.897 101 E CB 0.180 29.905 29.700 0.042 0.000 1.043 101 E HN 0.568 nan 8.360 nan 0.000 0.410 102 L N 5.350 126.598 121.223 0.042 0.000 2.307 102 L HA 0.492 4.831 4.340 -0.001 0.000 0.284 102 L C -0.272 176.546 176.870 -0.086 0.000 1.023 102 L CA -0.841 54.009 54.840 0.016 0.000 0.810 102 L CB 1.124 43.209 42.059 0.044 0.000 1.231 102 L HN 0.628 nan 8.230 nan 0.000 0.423 103 N N -0.258 118.352 118.700 -0.150 0.000 2.927 103 N HA 0.117 4.856 4.740 -0.001 0.000 0.248 103 N C -0.050 175.275 175.510 -0.308 0.000 1.443 103 N CA -0.904 52.022 53.050 -0.207 0.000 0.870 103 N CB 0.701 39.082 38.487 -0.177 0.000 1.444 103 N HN 0.569 nan 8.380 nan 0.000 0.519 104 E N -1.189 118.829 120.200 -0.303 0.000 2.347 104 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 104 E C 0.585 176.777 176.600 -0.681 0.000 1.008 104 E CA 1.002 57.160 56.400 -0.404 0.000 0.852 104 E CB 0.063 29.662 29.700 -0.168 0.000 0.783 104 E HN 0.623 nan 8.360 nan 0.000 0.505 105 E N 1.837 121.748 120.200 -0.481 0.000 2.102 105 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 105 E C 1.658 177.956 176.600 -0.503 0.000 0.971 105 E CA 1.535 57.675 56.400 -0.433 0.000 0.821 105 E CB -0.014 29.531 29.700 -0.258 0.000 0.777 105 E HN 0.478 nan 8.360 nan 0.000 0.460 106 N N -0.898 117.490 118.700 -0.520 0.000 2.415 106 N HA -0.114 4.625 4.740 -0.001 0.000 0.176 106 N C -0.031 175.263 175.510 -0.359 0.000 1.042 106 N CA 0.968 53.641 53.050 -0.629 0.000 0.902 106 N CB -0.183 37.590 38.487 -1.188 0.000 0.986 106 N HN 0.127 nan 8.380 nan 0.000 0.447 107 H N -1.390 117.593 119.070 -0.144 0.000 2.884 107 H HA -0.185 4.371 4.556 -0.001 0.000 0.289 107 H C -0.680 174.871 175.328 0.371 0.000 1.142 107 H CA 0.954 57.082 56.048 0.134 0.000 1.158 107 H CB -2.232 27.630 29.762 0.168 0.000 1.325 107 H HN 0.295 nan 8.280 nan 0.000 0.366 108 Y N 0.255 120.680 120.300 0.209 0.000 2.426 108 Y HA 0.274 4.823 4.550 -0.001 0.000 0.344 108 Y C 1.411 177.472 175.900 0.269 0.000 1.256 108 Y CA 0.020 58.234 58.100 0.189 0.000 1.451 108 Y CB 0.434 38.952 38.460 0.096 0.000 1.342 108 Y HN 0.055 nan 8.280 nan 0.000 0.600 109 M N 2.925 122.759 119.600 0.391 0.000 2.530 109 M HA 0.444 4.923 4.480 -0.001 0.000 0.307 109 M C -1.307 175.120 176.300 0.212 0.000 1.161 109 M CA -0.535 54.962 55.300 0.329 0.000 0.903 109 M CB 2.651 35.446 32.600 0.324 0.000 1.711 109 M HN 0.359 nan 8.290 nan 0.000 0.451 110 L N 2.671 124.011 121.223 0.196 0.000 2.319 110 L HA 0.454 4.793 4.340 -0.001 0.000 0.281 110 L C -1.340 175.637 176.870 0.179 0.000 1.005 110 L CA -0.306 54.618 54.840 0.140 0.000 0.828 110 L CB 1.194 43.309 42.059 0.093 0.000 1.227 110 L HN 0.814 nan 8.230 nan 0.000 0.415 111 W N 7.965 129.257 121.300 -0.013 0.000 2.316 111 W HA 0.490 5.149 4.660 -0.000 0.000 0.311 111 W C -1.641 174.823 176.519 -0.092 0.000 1.217 111 W CA -0.624 56.706 57.345 -0.025 0.000 1.199 111 W CB 1.198 30.634 29.460 -0.039 0.000 1.202 111 W HN 0.376 nan 8.180 nan 0.000 0.528 112 I N 9.509 129.566 120.570 -0.855 0.000 2.493 112 I HA 0.191 4.360 4.170 -0.001 0.000 0.279 112 I C -1.933 173.418 176.117 -1.276 0.000 1.045 112 I CA -2.221 58.520 61.300 -0.931 0.000 1.106 112 I CB 1.712 39.462 38.000 -0.417 0.000 1.216 112 I HN 0.136 nan 8.210 nan 0.000 0.459 113 P HA 0.264 nan 4.420 nan 0.000 0.275 113 P C -2.622 174.446 177.300 -0.387 0.000 1.270 113 P CA -1.649 60.860 63.100 -0.986 0.000 0.791 113 P CB -0.534 30.902 31.700 -0.441 0.000 1.089 114 P HA 0.119 nan 4.420 nan 0.000 0.266 114 P C 0.839 177.945 177.300 -0.324 0.000 1.195 114 P CA 1.207 64.136 63.100 -0.284 0.000 0.768 114 P CB -0.213 31.242 31.700 -0.409 0.000 0.838 115 G N 0.241 108.661 108.800 -0.633 0.000 2.159 115 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.227 115 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.227 115 G C -0.326 174.363 174.900 -0.352 0.000 0.986 115 G CA -0.581 43.983 45.100 -0.893 0.000 0.651 115 G HN 0.378 nan 8.290 nan 0.000 0.523 116 F N 0.723 120.594 119.950 -0.132 0.000 2.561 116 F HA 0.786 5.312 4.527 -0.001 0.000 0.321 116 F C 0.449 176.319 175.800 0.118 0.000 1.065 116 F CA -0.419 57.561 58.000 -0.034 0.000 0.934 116 F CB 2.224 41.186 39.000 -0.063 0.000 1.215 116 F HN 0.297 nan 8.300 nan 0.000 0.471 117 A N 1.872 124.868 122.820 0.294 0.000 2.276 117 A HA 0.389 4.708 4.320 -0.001 0.000 0.316 117 A C -1.123 176.703 177.584 0.403 0.000 1.229 117 A CA -0.386 51.883 52.037 0.387 0.000 0.851 117 A CB 0.197 19.374 19.000 0.294 0.000 1.165 117 A HN 0.866 nan 8.150 nan 0.000 0.513 118 H N 1.937 121.197 119.070 0.317 0.000 2.459 118 H HA 0.647 5.202 4.556 -0.001 0.000 0.332 118 H C -0.052 175.416 175.328 0.234 0.000 1.094 118 H CA 0.127 56.347 56.048 0.287 0.000 1.224 118 H CB 1.546 31.495 29.762 0.312 0.000 1.449 118 H HN 0.832 nan 8.280 nan 0.000 0.484 119 G N 3.504 112.155 108.800 -0.249 0.000 2.684 119 G HA2 0.485 4.444 3.960 -0.001 0.000 0.290 119 G HA3 0.485 4.444 3.960 -0.001 0.000 0.290 119 G C -1.908 172.976 174.900 -0.028 0.000 1.425 119 G CA -0.743 44.153 45.100 -0.340 0.000 0.822 119 G HN 0.613 nan 8.290 nan 0.000 0.482 120 F N -2.048 117.775 119.950 -0.212 0.000 2.711 120 F HA 0.833 5.359 4.527 -0.001 0.000 0.313 120 F C -0.977 174.543 175.800 -0.467 0.000 1.141 120 F CA -1.297 56.643 58.000 -0.101 0.000 0.941 120 F CB 2.004 40.995 39.000 -0.017 0.000 1.349 120 F HN 0.633 nan 8.300 nan 0.000 0.464 121 Q N 1.516 121.262 119.800 -0.090 0.000 2.353 121 Q HA 0.759 5.098 4.340 -0.001 0.000 0.268 121 Q C -1.290 174.772 176.000 0.103 0.000 1.045 121 Q CA -1.223 54.443 55.803 -0.228 0.000 0.811 121 Q CB 2.262 30.832 28.738 -0.279 0.000 1.305 121 Q HN 1.110 nan 8.270 nan 0.000 0.447 122 A N 5.049 127.895 122.820 0.043 0.000 2.350 122 A HA 0.239 4.558 4.320 -0.001 0.000 0.293 122 A C 0.574 178.148 177.584 -0.016 0.000 1.231 122 A CA -0.240 51.819 52.037 0.037 0.000 0.883 122 A CB -0.092 18.893 19.000 -0.024 0.000 1.133 122 A HN 0.986 nan 8.150 nan 0.000 0.533 123 L N 1.349 122.574 121.223 0.004 0.000 2.313 123 L HA 0.033 4.373 4.340 -0.001 0.000 0.214 123 L C 1.089 177.949 176.870 -0.017 0.000 1.119 123 L CA 0.951 55.792 54.840 0.003 0.000 0.809 123 L CB -0.418 41.652 42.059 0.017 0.000 0.933 123 L HN 0.925 nan 8.230 nan 0.000 0.449 124 E N -2.119 118.061 120.200 -0.034 0.000 2.458 124 E HA 0.256 4.605 4.350 -0.001 0.000 0.278 124 E C -1.333 175.225 176.600 -0.070 0.000 1.004 124 E CA -1.072 55.305 56.400 -0.037 0.000 0.823 124 E CB 0.747 30.434 29.700 -0.022 0.000 1.396 124 E HN -0.228 nan 8.360 nan 0.000 0.463 125 D N 0.795 121.159 120.400 -0.061 0.000 2.586 125 D HA 0.170 4.809 4.640 -0.001 0.000 0.234 125 D C -0.867 175.364 176.300 -0.115 0.000 1.132 125 D CA 0.792 54.713 54.000 -0.132 0.000 0.860 125 D CB 0.586 41.439 40.800 0.089 0.000 1.159 125 D HN 0.337 nan 8.370 nan 0.000 0.490 126 S N 1.484 117.010 115.700 -0.290 0.000 2.548 126 S HA 0.488 4.958 4.470 -0.001 0.000 0.276 126 S C -0.029 174.513 174.600 -0.096 0.000 1.129 126 S CA -0.754 57.358 58.200 -0.147 0.000 0.931 126 S CB 1.223 64.329 63.200 -0.158 0.000 1.068 126 S HN 0.257 nan 8.310 nan 0.000 0.480 127 I N 2.594 123.181 120.570 0.030 0.000 2.342 127 I HA 0.426 4.596 4.170 -0.001 0.000 0.291 127 I C -0.721 175.305 176.117 -0.152 0.000 1.010 127 I CA -0.627 60.698 61.300 0.041 0.000 1.308 127 I CB 1.164 39.215 38.000 0.085 0.000 1.400 127 I HN 0.240 nan 8.210 nan 0.000 0.488 128 V N 7.043 126.837 119.914 -0.201 0.000 2.540 128 V HA 0.438 4.557 4.120 -0.001 0.000 0.302 128 V C -0.020 175.854 176.094 -0.366 0.000 1.035 128 V CA -0.691 61.350 62.300 -0.432 0.000 0.873 128 V CB 2.052 33.406 31.823 -0.782 0.000 0.992 128 V HN 0.393 nan 8.190 nan 0.000 0.428 129 I N 4.376 124.732 120.570 -0.356 0.000 2.392 129 I HA 0.429 4.598 4.170 -0.001 0.000 0.295 129 I C -0.854 175.002 176.117 -0.435 0.000 0.985 129 I CA -0.733 60.395 61.300 -0.287 0.000 1.221 129 I CB 1.250 39.125 38.000 -0.207 0.000 1.366 129 I HN 0.547 nan 8.210 nan 0.000 0.467 130 Y N 5.191 125.335 120.300 -0.260 0.000 2.575 130 Y HA 0.421 4.970 4.550 -0.001 0.000 0.326 130 Y C -0.354 175.422 175.900 -0.206 0.000 0.979 130 Y CA -0.949 57.061 58.100 -0.149 0.000 1.286 130 Y CB 0.506 38.973 38.460 0.011 0.000 1.093 130 Y HN 0.227 nan 8.280 nan 0.000 0.501 131 F N 4.055 124.116 119.950 0.184 0.000 2.471 131 F HA 0.344 4.870 4.527 -0.001 0.000 0.365 131 F C 0.348 176.221 175.800 0.121 0.000 1.095 131 F CA -0.631 57.417 58.000 0.080 0.000 1.174 131 F CB 0.167 39.140 39.000 -0.045 0.000 1.105 131 F HN 0.274 nan 8.300 nan 0.000 0.535 132 I N 3.071 123.804 120.570 0.271 0.000 2.412 132 I HA 0.388 4.558 4.170 -0.001 0.000 0.296 132 I C 0.236 176.485 176.117 0.219 0.000 0.987 132 I CA -0.534 60.912 61.300 0.243 0.000 1.180 132 I CB 1.967 40.084 38.000 0.195 0.000 1.340 132 I HN 0.638 nan 8.210 nan 0.000 0.455 133 T N -0.034 114.702 114.554 0.303 0.000 2.927 133 T HA 0.572 4.921 4.350 -0.001 0.000 0.286 133 T C 0.339 175.276 174.700 0.394 0.000 1.040 133 T CA -0.133 62.147 62.100 0.300 0.000 1.010 133 T CB 1.855 70.948 68.868 0.375 0.000 1.177 133 T HN 0.866 nan 8.240 nan 0.000 0.546 134 H N -0.440 118.711 119.070 0.136 0.000 4.823 134 H HA -0.157 4.398 4.556 -0.001 0.000 0.064 134 H C 0.087 175.468 175.328 0.089 0.000 0.599 134 H CA 2.143 58.261 56.048 0.116 0.000 0.956 134 H CB -1.348 28.496 29.762 0.136 0.000 0.432 134 H HN 0.725 nan 8.280 nan 0.000 0.798 135 N N 1.140 119.984 118.700 0.239 0.000 2.329 135 N HA 0.261 5.000 4.740 -0.001 0.000 0.282 135 N C -0.865 174.722 175.510 0.129 0.000 1.198 135 N CA -0.583 52.551 53.050 0.140 0.000 0.790 135 N CB 2.586 41.131 38.487 0.097 0.000 1.579 135 N HN 0.310 nan 8.380 nan 0.000 0.475 136 E N 0.155 120.416 120.200 0.101 0.000 2.391 136 E HA 0.027 4.377 4.350 -0.001 0.000 0.255 136 E C -0.430 176.256 176.600 0.144 0.000 1.187 136 E CA -0.324 56.151 56.400 0.124 0.000 0.941 136 E CB 0.601 30.367 29.700 0.109 0.000 1.010 136 E HN 0.369 nan 8.360 nan 0.000 0.458 137 Y N 1.256 121.576 120.300 0.032 0.000 2.996 137 Y HA -0.130 4.419 4.550 -0.001 0.000 0.347 137 Y C -0.367 175.549 175.900 0.026 0.000 1.276 137 Y CA 0.591 58.702 58.100 0.017 0.000 1.601 137 Y CB 0.227 38.688 38.460 0.000 0.000 1.193 137 Y HN 0.157 nan 8.280 nan 0.000 0.582 138 S N 8.302 123.782 115.700 -0.366 0.000 2.673 138 S HA 0.365 4.834 4.470 -0.001 0.000 0.256 138 S C -1.889 172.479 174.600 -0.387 0.000 1.141 138 S CA -1.281 56.698 58.200 -0.368 0.000 1.109 138 S CB 1.055 64.222 63.200 -0.055 0.000 1.101 138 S HN 0.537 nan 8.310 nan 0.000 0.471 139 P HA -0.079 nan 4.420 nan 0.000 0.214 139 P C -1.554 175.633 177.300 -0.189 0.000 1.163 139 P CA 1.378 64.267 63.100 -0.352 0.000 0.889 139 P CB -0.789 30.741 31.700 -0.283 0.000 0.790 140 P HA -0.160 nan 4.420 nan 0.000 0.229 140 P C 0.574 177.646 177.300 -0.379 0.000 1.150 140 P CA 1.664 64.616 63.100 -0.247 0.000 0.765 140 P CB -0.584 30.955 31.700 -0.268 0.000 0.783 141 H N -1.741 117.249 119.070 -0.133 0.000 2.740 141 H HA 0.210 4.765 4.556 -0.001 0.000 0.265 141 H C 0.507 175.746 175.328 -0.148 0.000 0.978 141 H CA -0.296 55.683 56.048 -0.114 0.000 1.198 141 H CB 0.010 29.729 29.762 -0.073 0.000 1.467 141 H HN 0.190 nan 8.280 nan 0.000 0.511 142 E N 2.176 122.332 120.200 -0.073 0.000 2.415 142 E HA 0.088 4.438 4.350 -0.001 0.000 0.263 142 E C 0.051 176.507 176.600 -0.239 0.000 0.995 142 E CA 0.254 56.569 56.400 -0.142 0.000 0.915 142 E CB 0.689 30.317 29.700 -0.121 0.000 0.951 142 E HN 0.166 nan 8.360 nan 0.000 0.449 143 R N 1.068 121.303 120.500 -0.442 0.000 2.869 143 R HA 0.619 4.958 4.340 -0.001 0.000 0.263 143 R C -0.781 175.106 176.300 -0.688 0.000 1.066 143 R CA -0.694 55.053 56.100 -0.588 0.000 0.960 143 R CB 1.305 31.133 30.300 -0.787 0.000 1.221 143 R HN 0.838 nan 8.270 nan 0.000 0.474 144 c N -1.238 117.140 118.600 -0.369 0.000 3.307 144 c HA 0.767 5.336 4.570 -0.001 0.000 0.333 144 c C -0.358 173.847 174.090 0.193 0.000 1.291 144 c CA -1.156 55.174 56.329 0.001 0.000 1.273 144 c CB 0.583 43.186 42.510 0.155 0.000 1.580 144 c HN 0.908 nan 8.230 nan 0.000 0.481 145 I N -0.109 120.609 120.570 0.246 0.000 2.797 145 I HA 0.755 4.924 4.170 -0.001 0.000 0.307 145 I C 0.144 176.325 176.117 0.107 0.000 1.033 145 I CA -0.227 61.154 61.300 0.135 0.000 1.071 145 I CB 1.968 39.991 38.000 0.038 0.000 1.255 145 I HN 0.905 nan 8.210 nan 0.000 0.445 146 S N 3.107 118.849 115.700 0.070 0.000 2.516 146 S HA 0.054 4.523 4.470 -0.001 0.000 0.282 146 S C 1.008 175.651 174.600 0.072 0.000 1.286 146 S CA 0.070 58.316 58.200 0.077 0.000 1.066 146 S CB 0.088 63.275 63.200 -0.023 0.000 0.884 146 S HN 0.766 nan 8.310 nan 0.000 0.491 147 Y N 4.039 124.411 120.300 0.118 0.000 2.271 147 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 147 Y C 2.100 178.208 175.900 0.347 0.000 1.189 147 Y CA 1.690 59.940 58.100 0.250 0.000 1.229 147 Y CB -1.528 36.997 38.460 0.109 0.000 0.973 147 Y HN 0.705 nan 8.280 nan 0.000 0.537 148 S N -1.318 113.850 115.700 -0.886 0.000 2.481 148 S HA -0.235 4.235 4.470 -0.001 0.000 0.231 148 S C 1.781 176.236 174.600 -0.242 0.000 0.996 148 S CA 0.582 58.379 58.200 -0.672 0.000 0.942 148 S CB -1.238 61.519 63.200 -0.738 0.000 0.768 148 S HN 0.601 nan 8.310 nan 0.000 0.520 149 Y N 2.313 122.455 120.300 -0.264 0.000 2.193 149 Y HA 0.030 4.579 4.550 -0.001 0.000 0.285 149 Y C 0.625 176.326 175.900 -0.331 0.000 1.166 149 Y CA 0.514 58.478 58.100 -0.226 0.000 1.181 149 Y CB -0.153 38.203 38.460 -0.173 0.000 0.976 149 Y HN 0.210 nan 8.280 nan 0.000 0.520 150 I N 1.133 121.426 120.570 -0.461 0.000 2.437 150 I HA 0.111 4.280 4.170 -0.001 0.000 0.298 150 I C -0.442 175.145 176.117 -0.883 0.000 0.984 150 I CA -0.860 59.903 61.300 -0.895 0.000 1.214 150 I CB 1.036 38.264 38.000 -1.286 0.000 1.365 150 I HN -0.016 nan 8.210 nan 0.000 0.469 151 D N 5.374 125.328 120.400 -0.744 0.000 2.295 151 D HA 0.277 4.916 4.640 -0.001 0.000 0.248 151 D C -1.170 174.821 176.300 -0.515 0.000 1.154 151 D CA 0.097 53.818 54.000 -0.465 0.000 0.857 151 D CB 0.471 41.111 40.800 -0.267 0.000 1.117 151 D HN 0.211 nan 8.370 nan 0.000 0.468 152 W N 4.123 125.397 121.300 -0.042 0.000 2.570 152 W HA 0.355 5.015 4.660 -0.001 0.000 0.337 152 W C -1.112 175.400 176.519 -0.013 0.000 1.067 152 W CA -1.635 55.697 57.345 -0.022 0.000 1.229 152 W CB 1.244 30.702 29.460 -0.003 0.000 1.355 152 W HN 0.356 nan 8.180 nan 0.000 0.555 153 P HA -0.015 nan 4.420 nan 0.000 0.223 153 P C 0.042 177.403 177.300 0.102 0.000 1.151 153 P CA 1.264 64.439 63.100 0.125 0.000 0.787 153 P CB 0.749 32.515 31.700 0.110 0.000 0.788 154 I N 0.140 120.780 120.570 0.118 0.000 2.362 154 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 154 I C 1.656 177.813 176.117 0.067 0.000 0.994 154 I CA -0.695 60.644 61.300 0.064 0.000 1.158 154 I CB 2.174 40.191 38.000 0.028 0.000 1.315 154 I HN -0.268 nan 8.210 nan 0.000 0.451 155 K N 4.629 125.059 120.400 0.050 0.000 2.097 155 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 155 K C 0.546 177.161 176.600 0.024 0.000 1.050 155 K CA 1.221 57.538 56.287 0.049 0.000 0.938 155 K CB 0.217 32.739 32.500 0.036 0.000 0.718 155 K HN 0.525 nan 8.250 nan 0.000 0.442 156 E N 1.999 122.201 120.200 0.003 0.000 2.443 156 E HA -0.001 4.348 4.350 -0.001 0.000 0.310 156 E C -0.859 175.711 176.600 -0.051 0.000 1.202 156 E CA -0.283 56.106 56.400 -0.019 0.000 1.301 156 E CB 0.214 29.903 29.700 -0.019 0.000 1.104 156 E HN 0.055 nan 8.360 nan 0.000 0.487 157 V N 2.642 122.520 119.914 -0.059 0.000 2.740 157 V HA 0.066 4.185 4.120 -0.001 0.000 0.303 157 V C 0.457 176.457 176.094 -0.157 0.000 1.054 157 V CA 0.343 62.565 62.300 -0.131 0.000 1.106 157 V CB 0.645 32.387 31.823 -0.135 0.000 0.957 157 V HN 0.395 nan 8.190 nan 0.000 0.486 158 I N 6.116 126.562 120.570 -0.207 0.000 2.439 158 I HA 0.580 4.749 4.170 -0.001 0.000 0.285 158 I C -0.514 175.444 176.117 -0.265 0.000 1.021 158 I CA -0.213 60.971 61.300 -0.194 0.000 1.091 158 I CB 1.629 39.539 38.000 -0.149 0.000 1.242 158 I HN 0.548 nan 8.210 nan 0.000 0.439 159 I N 5.111 125.520 120.570 -0.268 0.000 2.769 159 I HA 0.484 4.653 4.170 -0.001 0.000 0.298 159 I C 0.085 176.074 176.117 -0.214 0.000 1.128 159 I CA -0.252 60.857 61.300 -0.318 0.000 1.031 159 I CB 2.278 39.956 38.000 -0.537 0.000 1.235 159 I HN 0.660 nan 8.210 nan 0.000 0.423 160 S N 3.727 119.322 115.700 -0.174 0.000 2.593 160 S HA 0.161 4.630 4.470 -0.001 0.000 0.269 160 S C 0.514 175.061 174.600 -0.088 0.000 1.334 160 S CA -0.233 57.903 58.200 -0.106 0.000 1.015 160 S CB 1.055 64.211 63.200 -0.074 0.000 0.912 160 S HN 0.713 nan 8.310 nan 0.000 0.541 161 D N 1.540 121.905 120.400 -0.058 0.000 2.178 161 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 161 D C 1.960 178.247 176.300 -0.022 0.000 0.980 161 D CA 1.709 55.686 54.000 -0.038 0.000 0.842 161 D CB -0.240 40.544 40.800 -0.027 0.000 0.948 161 D HN 0.869 nan 8.370 nan 0.000 0.472 162 K N 0.674 121.063 120.400 -0.019 0.000 2.026 162 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 162 K C 1.339 177.951 176.600 0.020 0.000 1.048 162 K CA 1.245 57.531 56.287 -0.002 0.000 0.929 162 K CB -0.146 32.351 32.500 -0.007 0.000 0.713 162 K HN -0.120 nan 8.250 nan 0.000 0.439 163 D N 0.782 121.190 120.400 0.014 0.000 2.219 163 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 163 D C 1.763 178.093 176.300 0.050 0.000 0.970 163 D CA 0.512 54.534 54.000 0.037 0.000 0.851 163 D CB -0.061 40.720 40.800 -0.033 0.000 0.943 163 D HN 0.051 nan 8.370 nan 0.000 0.488 164 L N 0.765 121.992 121.223 0.007 0.000 2.191 164 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 164 L C 1.795 178.718 176.870 0.088 0.000 1.103 164 L CA 1.510 56.385 54.840 0.059 0.000 0.769 164 L CB -0.656 41.407 42.059 0.007 0.000 0.908 164 L HN 0.103 nan 8.230 nan 0.000 0.438 165 Q N -2.111 117.722 119.800 0.056 0.000 2.415 165 Q HA 0.041 4.380 4.340 -0.001 0.000 0.206 165 Q C 0.379 176.412 176.000 0.055 0.000 0.946 165 Q CA -0.192 55.639 55.803 0.046 0.000 0.951 165 Q CB -0.154 28.598 28.738 0.023 0.000 1.026 165 Q HN 0.358 nan 8.270 nan 0.000 0.510 166 c N 3.965 122.615 118.600 0.084 0.000 2.576 166 c HA 0.238 4.807 4.570 -0.001 0.000 0.401 166 c C -1.580 172.553 174.090 0.072 0.000 1.314 166 c CA -1.615 54.765 56.329 0.085 0.000 1.855 166 c CB -0.268 42.313 42.510 0.118 0.000 2.537 166 c HN 0.340 nan 8.230 nan 0.000 0.578 167 P HA 0.088 nan 4.420 nan 0.000 0.268 167 P C 0.019 177.337 177.300 0.029 0.000 1.208 167 P CA 0.277 63.401 63.100 0.039 0.000 0.777 167 P CB 0.404 32.126 31.700 0.038 0.000 0.875 168 S N 1.757 117.465 115.700 0.013 0.000 2.580 168 S HA -0.021 4.448 4.470 -0.001 0.000 0.266 168 S C 1.359 175.936 174.600 -0.038 0.000 1.354 168 S CA -0.550 57.643 58.200 -0.012 0.000 1.008 168 S CB -0.081 63.119 63.200 -0.000 0.000 0.898 168 S HN 0.414 nan 8.310 nan 0.000 0.555 169 L N 1.290 122.432 121.223 -0.135 0.000 1.971 169 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 169 L C 2.358 179.216 176.870 -0.020 0.000 1.072 169 L CA 2.255 56.968 54.840 -0.211 0.000 0.758 169 L CB -1.483 40.231 42.059 -0.575 0.000 0.889 169 L HN 0.836 nan 8.230 nan 0.000 0.433 170 E N -0.103 120.099 120.200 0.004 0.000 2.147 170 E HA -0.212 4.137 4.350 -0.001 0.000 0.199 170 E C 1.973 178.598 176.600 0.041 0.000 1.005 170 E CA 1.514 57.947 56.400 0.054 0.000 0.810 170 E CB -0.215 29.509 29.700 0.040 0.000 0.736 170 E HN 0.429 nan 8.360 nan 0.000 0.460 171 K N -0.284 120.132 120.400 0.028 0.000 2.379 171 K HA 0.272 4.591 4.320 -0.001 0.000 0.194 171 K C 0.354 176.974 176.600 0.034 0.000 1.031 171 K CA 0.337 56.638 56.287 0.024 0.000 1.037 171 K CB 0.527 33.038 32.500 0.018 0.000 0.824 171 K HN 0.068 nan 8.250 nan 0.000 0.516 172 A N 2.146 124.996 122.820 0.052 0.000 2.450 172 A HA 0.053 4.372 4.320 -0.001 0.000 0.255 172 A C -0.125 177.511 177.584 0.087 0.000 1.096 172 A CA -0.107 51.979 52.037 0.082 0.000 0.778 172 A CB 0.065 19.134 19.000 0.114 0.000 1.031 172 A HN 0.155 nan 8.150 nan 0.000 0.494 173 E N 1.531 121.778 120.200 0.078 0.000 2.159 173 E HA 0.274 4.623 4.350 -0.001 0.000 0.272 173 E C 0.319 176.983 176.600 0.108 0.000 1.138 173 E CA -0.136 56.299 56.400 0.057 0.000 0.915 173 E CB 0.395 30.106 29.700 0.019 0.000 1.028 173 E HN 0.570 nan 8.360 nan 0.000 0.423 174 V N 0.769 120.722 119.914 0.066 0.000 3.369 174 V HA 0.488 4.607 4.120 -0.001 0.000 0.301 174 V C 0.129 176.196 176.094 -0.044 0.000 1.184 174 V CA -0.954 61.363 62.300 0.027 0.000 1.013 174 V CB 0.448 32.350 31.823 0.132 0.000 1.230 174 V HN 0.330 nan 8.190 nan 0.000 0.464 175 F N 0.853 120.803 119.950 -0.000 0.000 2.459 175 F HA 0.295 4.821 4.527 -0.001 0.000 0.346 175 F C 1.173 176.964 175.800 -0.016 0.000 1.128 175 F CA 0.147 58.152 58.000 0.007 0.000 1.268 175 F CB 0.111 39.093 39.000 -0.030 0.000 1.161 175 F HN 0.564 nan 8.300 nan 0.000 0.583 176 D N 0.000 120.517 120.400 0.194 0.000 6.856 176 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 176 D CA 0.000 54.052 54.000 0.086 0.000 0.868 176 D CB 0.000 40.845 40.800 0.075 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683