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 1uun_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGF PWSLGVGINF SYTTPNILID DGDITRPPFG DATA SEQUENCE LNSVITPNLF PGVSISADLG NGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.778 174.900 -0.204 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 L N 1.280 122.047 121.223 -0.761 0.000 2.477 2 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 2 L C 0.770 177.369 176.870 -0.452 0.000 1.157 2 L CA 0.290 54.473 54.840 -1.094 0.000 0.889 2 L CB 0.277 41.648 42.059 -1.147 0.000 1.158 2 L HN 0.557 nan 8.230 nan 0.000 0.473 3 D N 2.956 123.174 120.400 -0.303 0.000 2.201 3 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 3 D C -0.120 176.127 176.300 -0.088 0.000 0.961 3 D CA 1.016 54.954 54.000 -0.104 0.000 0.861 3 D CB 0.166 40.985 40.800 0.031 0.000 0.997 3 D HN 0.790 nan 8.370 nan 0.000 0.486 4 N N -0.724 117.912 118.700 -0.105 0.000 3.322 4 N HA 0.308 5.048 4.740 -0.000 0.000 0.233 4 N C -1.590 173.899 175.510 -0.036 0.000 1.399 4 N CA -0.726 52.297 53.050 -0.044 0.000 0.894 4 N CB 2.137 40.639 38.487 0.026 0.000 1.440 4 N HN -0.171 nan 8.380 nan 0.000 0.503 5 E N 0.142 120.340 120.200 -0.002 0.000 2.375 5 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 5 E C -2.036 174.588 176.600 0.039 0.000 0.972 5 E CA -0.770 55.641 56.400 0.018 0.000 0.782 5 E CB 1.945 31.640 29.700 -0.007 0.000 1.229 5 E HN 0.551 nan 8.360 nan 0.000 0.439 6 L N 1.645 122.899 121.223 0.052 0.000 2.505 6 L HA 0.519 4.858 4.340 -0.000 0.000 0.259 6 L C -1.325 175.576 176.870 0.052 0.000 0.952 6 L CA -0.473 54.399 54.840 0.053 0.000 0.840 6 L CB 2.457 44.555 42.059 0.065 0.000 1.358 6 L HN 0.539 nan 8.230 nan 0.000 0.409 7 S N 3.051 118.778 115.700 0.044 0.000 2.566 7 S HA 0.801 5.271 4.470 -0.000 0.000 0.298 7 S C -1.259 173.363 174.600 0.037 0.000 1.083 7 S CA -0.500 57.723 58.200 0.039 0.000 0.978 7 S CB 2.436 65.654 63.200 0.031 0.000 1.073 7 S HN 0.426 nan 8.310 nan 0.000 0.491 8 L N 2.402 123.646 121.223 0.035 0.000 2.470 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 8 L C -1.396 175.493 176.870 0.032 0.000 0.964 8 L CA -0.523 54.338 54.840 0.035 0.000 0.839 8 L CB 1.682 43.766 42.059 0.042 0.000 1.276 8 L HN 0.450 nan 8.230 nan 0.000 0.403 9 V N 4.917 124.848 119.914 0.029 0.000 2.415 9 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 9 V C 0.177 176.292 176.094 0.034 0.000 1.042 9 V CA -0.385 61.932 62.300 0.029 0.000 1.000 9 V CB 0.228 32.065 31.823 0.024 0.000 1.015 9 V HN 0.896 nan 8.190 nan 0.000 0.478 10 D N 4.615 125.040 120.400 0.042 0.000 2.440 10 D HA 0.194 4.834 4.640 -0.000 0.000 0.269 10 D C 1.476 177.802 176.300 0.044 0.000 1.249 10 D CA 0.040 54.071 54.000 0.051 0.000 1.055 10 D CB 0.827 41.671 40.800 0.073 0.000 1.104 10 D HN 0.384 nan 8.370 nan 0.000 0.561 11 G N -1.760 107.067 108.800 0.045 0.000 2.744 11 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.211 11 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.211 11 G C 0.737 175.658 174.900 0.036 0.000 1.143 11 G CA 0.485 45.606 45.100 0.036 0.000 0.788 11 G HN 0.625 nan 8.290 nan 0.000 0.534 12 Q N -0.509 119.318 119.800 0.044 0.000 2.129 12 Q HA 0.255 4.595 4.340 -0.000 0.000 0.274 12 Q C -0.379 175.647 176.000 0.044 0.000 0.854 12 Q CA -0.286 55.542 55.803 0.042 0.000 1.123 12 Q CB 0.287 29.053 28.738 0.046 0.000 1.226 12 Q HN 0.121 nan 8.270 nan 0.000 0.454 13 D N 0.826 121.250 120.400 0.040 0.000 3.076 13 D HA -0.138 4.502 4.640 -0.000 0.000 0.218 13 D C -0.629 175.694 176.300 0.038 0.000 1.156 13 D CA 0.774 54.795 54.000 0.035 0.000 0.921 13 D CB -0.502 40.316 40.800 0.029 0.000 1.113 13 D HN 0.515 nan 8.370 nan 0.000 0.418 14 R N 0.281 120.810 120.500 0.049 0.000 2.349 14 R HA 0.414 4.754 4.340 -0.000 0.000 0.299 14 R C 0.207 176.525 176.300 0.030 0.000 1.027 14 R CA -0.146 55.981 56.100 0.045 0.000 0.958 14 R CB 0.933 31.276 30.300 0.072 0.000 1.047 14 R HN -0.154 nan 8.270 nan 0.000 0.468 15 T N 4.470 119.033 114.554 0.014 0.000 2.749 15 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 15 T C 0.039 174.732 174.700 -0.013 0.000 0.936 15 T CA -0.356 61.749 62.100 0.008 0.000 1.060 15 T CB 0.268 69.141 68.868 0.008 0.000 0.904 15 T HN 0.206 nan 8.240 nan 0.000 0.500 16 L N 3.748 124.969 121.223 -0.004 0.000 2.287 16 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 16 L C 0.339 177.218 176.870 0.015 0.000 1.022 16 L CA -0.686 54.139 54.840 -0.023 0.000 0.814 16 L CB 1.437 43.494 42.059 -0.002 0.000 1.217 16 L HN 0.541 nan 8.230 nan 0.000 0.420 17 T N 2.543 117.112 114.554 0.026 0.000 2.824 17 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 17 T C -0.764 174.000 174.700 0.107 0.000 0.993 17 T CA -0.368 61.767 62.100 0.059 0.000 0.967 17 T CB 2.523 71.421 68.868 0.050 0.000 0.960 17 T HN 0.283 nan 8.240 nan 0.000 0.441 18 V N 4.227 124.210 119.914 0.115 0.000 2.680 18 V HA 0.679 4.798 4.120 -0.000 0.000 0.309 18 V C -1.465 174.720 176.094 0.151 0.000 1.052 18 V CA -0.485 61.908 62.300 0.154 0.000 0.908 18 V CB 1.870 33.770 31.823 0.129 0.000 1.001 18 V HN 0.961 nan 8.190 nan 0.000 0.431 19 Q N 4.729 124.654 119.800 0.209 0.000 2.421 19 Q HA 0.576 4.916 4.340 -0.000 0.000 0.280 19 Q C -1.582 174.585 176.000 0.278 0.000 1.085 19 Q CA -0.754 55.182 55.803 0.221 0.000 0.807 19 Q CB 2.977 31.911 28.738 0.326 0.000 1.405 19 Q HN 0.679 nan 8.270 nan 0.000 0.419 20 Q N 0.994 120.900 119.800 0.176 0.000 2.322 20 Q HA 0.420 4.760 4.340 -0.000 0.000 0.265 20 Q C -1.605 174.495 176.000 0.167 0.000 0.985 20 Q CA -0.384 55.543 55.803 0.206 0.000 0.849 20 Q CB 1.454 30.269 28.738 0.128 0.000 1.274 20 Q HN 0.489 nan 8.270 nan 0.000 0.449 21 W N 1.219 122.572 121.300 0.090 0.000 2.781 21 W HA 0.273 4.933 4.660 0.000 0.000 0.345 21 W C -0.229 176.351 176.519 0.101 0.000 1.085 21 W CA -0.414 56.982 57.345 0.086 0.000 1.198 21 W CB 1.203 30.703 29.460 0.066 0.000 1.423 21 W HN 0.646 nan 8.180 nan 0.000 0.532 22 D N 0.391 120.983 120.400 0.320 0.000 2.751 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 22 D C 0.293 176.741 176.300 0.246 0.000 1.149 22 D CA 1.540 55.691 54.000 0.252 0.000 0.682 22 D CB -1.618 39.323 40.800 0.235 0.000 1.068 22 D HN 0.363 nan 8.370 nan 0.000 0.429 23 T N -1.467 113.253 114.554 0.277 0.000 2.814 23 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 23 T C -0.406 174.498 174.700 0.341 0.000 0.956 23 T CA -0.599 61.677 62.100 0.294 0.000 1.123 23 T CB 0.822 69.871 68.868 0.302 0.000 0.902 23 T HN 0.108 nan 8.240 nan 0.000 0.528 24 F N 5.547 125.450 119.950 -0.078 0.000 2.562 24 F HA 0.554 5.081 4.527 -0.000 0.000 0.319 24 F C -1.807 173.651 175.800 -0.570 0.000 1.154 24 F CA -2.237 55.544 58.000 -0.366 0.000 0.931 24 F CB 1.594 40.554 39.000 -0.066 0.000 1.198 24 F HN 0.447 nan 8.300 nan 0.000 0.444 25 L N 6.034 126.384 121.223 -1.456 0.000 2.301 25 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 25 L C -0.404 175.886 176.870 -0.967 0.000 1.022 25 L CA -0.430 53.724 54.840 -1.144 0.000 0.854 25 L CB 0.594 41.846 42.059 -1.345 0.000 1.226 25 L HN 0.594 nan 8.230 nan 0.000 0.429 26 N N 2.387 120.586 118.700 -0.835 0.000 2.558 26 N HA 0.307 5.047 4.740 -0.000 0.000 0.233 26 N C 0.205 175.662 175.510 -0.088 0.000 1.038 26 N CA -0.224 52.441 53.050 -0.642 0.000 0.934 26 N CB 1.186 39.195 38.487 -0.797 0.000 1.175 26 N HN 0.646 nan 8.380 nan 0.000 0.512 27 G N 1.946 110.743 108.800 -0.005 0.000 2.378 27 G HA2 0.416 4.376 3.960 -0.000 0.000 0.255 27 G HA3 0.416 4.376 3.960 -0.000 0.000 0.255 27 G C 0.074 175.062 174.900 0.147 0.000 1.270 27 G CA -0.201 44.964 45.100 0.107 0.000 0.876 27 G HN 0.496 nan 8.290 nan 0.000 0.521 28 V N 1.180 121.197 119.914 0.172 0.000 3.046 28 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 28 V C 0.092 176.344 176.094 0.262 0.000 1.104 28 V CA -1.786 60.646 62.300 0.220 0.000 1.006 28 V CB 1.676 33.672 31.823 0.290 0.000 1.058 28 V HN 0.644 nan 8.190 nan 0.000 0.440 29 F N 3.037 123.032 119.950 0.076 0.000 2.602 29 F HA 0.329 4.856 4.527 -0.000 0.000 0.385 29 F C -1.805 174.020 175.800 0.042 0.000 1.063 29 F CA -1.570 56.462 58.000 0.053 0.000 1.233 29 F CB 1.146 40.176 39.000 0.050 0.000 1.067 29 F HN 0.446 nan 8.300 nan 0.000 0.564 30 P HA -0.015 nan 4.420 nan 0.000 0.271 30 P C 0.888 178.079 177.300 -0.182 0.000 1.220 30 P CA -0.109 62.943 63.100 -0.079 0.000 0.768 30 P CB 0.884 32.540 31.700 -0.073 0.000 0.848 31 L N 2.493 123.658 121.223 -0.098 0.000 2.137 31 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 31 L C 1.188 177.983 176.870 -0.125 0.000 1.085 31 L CA 2.262 57.044 54.840 -0.096 0.000 0.760 31 L CB -0.316 41.710 42.059 -0.055 0.000 0.893 31 L HN 0.491 nan 8.230 nan 0.000 0.434 32 D N -1.225 119.100 120.400 -0.124 0.000 2.339 32 D HA -0.094 4.546 4.640 -0.000 0.000 0.217 32 D C 0.796 177.011 176.300 -0.141 0.000 1.050 32 D CA -0.231 53.703 54.000 -0.110 0.000 0.856 32 D CB -0.168 40.585 40.800 -0.078 0.000 0.922 32 D HN 0.117 nan 8.370 nan 0.000 0.518 33 R N -0.496 119.865 120.500 -0.232 0.000 3.502 33 R HA -0.245 4.095 4.340 -0.000 0.000 0.266 33 R C -0.688 175.522 176.300 -0.149 0.000 1.077 33 R CA 0.897 56.822 56.100 -0.291 0.000 0.718 33 R CB -2.836 27.311 30.300 -0.255 0.000 1.120 33 R HN 0.514 nan 8.270 nan 0.000 0.457 34 N N -0.486 118.151 118.700 -0.105 0.000 2.417 34 N HA 0.269 5.009 4.740 -0.000 0.000 0.274 34 N C 0.689 176.190 175.510 -0.016 0.000 0.987 34 N CA -0.813 52.208 53.050 -0.048 0.000 0.912 34 N CB 0.729 39.188 38.487 -0.047 0.000 1.177 34 N HN 0.071 nan 8.380 nan 0.000 0.490 35 R N 2.165 122.672 120.500 0.010 0.000 2.237 35 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 35 R C 0.937 177.247 176.300 0.016 0.000 1.080 35 R CA 1.013 57.135 56.100 0.037 0.000 0.995 35 R CB 0.006 30.333 30.300 0.045 0.000 0.875 35 R HN 0.649 nan 8.270 nan 0.000 0.462 36 L N -0.457 120.762 121.223 -0.008 0.000 2.592 36 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 36 L C 0.124 176.956 176.870 -0.065 0.000 1.127 36 L CA 0.087 54.907 54.840 -0.034 0.000 0.884 36 L CB 0.149 42.193 42.059 -0.026 0.000 1.065 36 L HN -0.051 nan 8.230 nan 0.000 0.457 37 T N 1.173 115.701 114.554 -0.042 0.000 2.867 37 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 37 T C 0.060 174.750 174.700 -0.016 0.000 1.000 37 T CA -0.556 61.514 62.100 -0.050 0.000 1.042 37 T CB 1.646 70.481 68.868 -0.055 0.000 0.973 37 T HN -0.000 nan 8.240 nan 0.000 0.465 38 R N 2.078 122.576 120.500 -0.003 0.000 2.750 38 R HA 0.601 4.940 4.340 -0.000 0.000 0.281 38 R C -0.572 175.728 176.300 0.000 0.000 0.972 38 R CA -0.783 55.377 56.100 0.099 0.000 0.912 38 R CB 2.266 32.697 30.300 0.218 0.000 1.187 38 R HN 0.813 nan 8.270 nan 0.000 0.464 39 E N 1.999 122.197 120.200 -0.003 0.000 2.331 39 E HA 0.567 4.916 4.350 -0.000 0.000 0.275 39 E C -1.608 174.862 176.600 -0.215 0.000 0.895 39 E CA -0.738 55.442 56.400 -0.366 0.000 0.753 39 E CB 1.751 31.302 29.700 -0.247 0.000 1.216 39 E HN 0.530 nan 8.360 nan 0.000 0.434 40 W N 2.472 123.451 121.300 -0.535 0.000 3.005 40 W HA 0.670 5.330 4.660 -0.000 0.000 0.343 40 W C -2.242 173.787 176.519 -0.817 0.000 1.243 40 W CA -1.056 55.959 57.345 -0.550 0.000 1.186 40 W CB 0.572 29.776 29.460 -0.426 0.000 1.453 40 W HN 0.272 nan 8.180 nan 0.000 0.575 41 F N 1.902 121.885 119.950 0.054 0.000 2.507 41 F HA 0.366 4.892 4.527 -0.000 0.000 0.325 41 F C 0.073 175.882 175.800 0.015 0.000 1.116 41 F CA -1.020 56.994 58.000 0.024 0.000 0.930 41 F CB 1.775 40.765 39.000 -0.016 0.000 1.146 41 F HN 0.545 nan 8.300 nan 0.000 0.447 42 H N 2.071 121.229 119.070 0.147 0.000 2.504 42 H HA 0.639 5.195 4.556 -0.000 0.000 0.322 42 H C -1.078 174.300 175.328 0.083 0.000 1.055 42 H CA -0.406 55.664 56.048 0.037 0.000 1.231 42 H CB 1.066 30.907 29.762 0.132 0.000 1.417 42 H HN 0.662 nan 8.280 nan 0.000 0.472 43 S N 2.529 118.270 115.700 0.068 0.000 2.566 43 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 43 S C -0.322 174.262 174.600 -0.027 0.000 1.083 43 S CA -0.198 58.007 58.200 0.008 0.000 0.978 43 S CB 2.049 65.344 63.200 0.158 0.000 1.073 43 S HN 1.006 nan 8.310 nan 0.000 0.491 44 G N 1.262 110.050 108.800 -0.019 0.000 2.320 44 G HA2 0.463 4.423 3.960 -0.000 0.000 0.297 44 G HA3 0.463 4.423 3.960 -0.000 0.000 0.297 44 G C -2.329 172.642 174.900 0.119 0.000 1.344 44 G CA -1.032 44.111 45.100 0.071 0.000 0.851 44 G HN 0.666 nan 8.290 nan 0.000 0.567 45 R N -0.793 119.823 120.500 0.195 0.000 2.744 45 R HA 0.811 5.151 4.340 -0.000 0.000 0.279 45 R C -0.546 175.917 176.300 0.273 0.000 0.977 45 R CA -0.709 55.517 56.100 0.209 0.000 0.906 45 R CB 2.409 32.772 30.300 0.104 0.000 1.197 45 R HN 1.033 nan 8.270 nan 0.000 0.463 46 A N 2.594 125.596 122.820 0.304 0.000 2.303 46 A HA 0.553 4.873 4.320 -0.000 0.000 0.320 46 A C -0.770 176.963 177.584 0.248 0.000 1.192 46 A CA -0.809 51.411 52.037 0.305 0.000 0.821 46 A CB 0.846 20.048 19.000 0.336 0.000 1.188 46 A HN 0.630 nan 8.150 nan 0.000 0.492 47 K N 1.144 121.694 120.400 0.251 0.000 2.328 47 K HA 0.620 4.940 4.320 -0.000 0.000 0.246 47 K C -1.482 175.267 176.600 0.249 0.000 0.955 47 K CA -0.548 55.837 56.287 0.162 0.000 0.817 47 K CB 2.291 34.801 32.500 0.018 0.000 1.208 47 K HN 0.776 nan 8.250 nan 0.000 0.432 48 Y N -1.180 119.154 120.300 0.056 0.000 2.576 48 Y HA 0.755 5.305 4.550 -0.000 0.000 0.346 48 Y C -1.120 174.764 175.900 -0.028 0.000 1.018 48 Y CA -1.339 56.772 58.100 0.018 0.000 1.050 48 Y CB 1.157 39.616 38.460 -0.003 0.000 1.280 48 Y HN 0.419 nan 8.280 nan 0.000 0.474 49 I N 3.334 123.878 120.570 -0.043 0.000 2.619 49 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 49 I C -1.265 174.812 176.117 -0.066 0.000 1.100 49 I CA -1.228 59.994 61.300 -0.130 0.000 1.043 49 I CB 2.341 40.301 38.000 -0.067 0.000 1.239 49 I HN 0.684 nan 8.210 nan 0.000 0.420 50 V N 4.962 124.807 119.914 -0.115 0.000 2.531 50 V HA 0.956 5.076 4.120 -0.000 0.000 0.301 50 V C -0.693 175.363 176.094 -0.063 0.000 1.034 50 V CA -0.025 62.190 62.300 -0.141 0.000 0.865 50 V CB 1.444 33.041 31.823 -0.376 0.000 0.995 50 V HN 0.888 nan 8.190 nan 0.000 0.424 51 A N 4.636 127.436 122.820 -0.035 0.000 2.384 51 A HA 1.077 5.397 4.320 -0.000 0.000 0.312 51 A C 0.457 178.046 177.584 0.008 0.000 1.113 51 A CA -0.027 52.005 52.037 -0.008 0.000 0.779 51 A CB 1.335 20.331 19.000 -0.006 0.000 1.307 51 A HN 2.787 nan 8.150 nan 0.000 0.436 52 G N 0.237 109.047 108.800 0.016 0.000 2.610 52 G HA2 0.050 4.009 3.960 -0.000 0.000 0.304 52 G HA3 0.050 4.009 3.960 -0.000 0.000 0.304 52 G C -2.940 171.981 174.900 0.034 0.000 1.309 52 G CA -0.415 44.700 45.100 0.024 0.000 0.906 52 G HN 0.958 nan 8.290 nan 0.000 0.521 53 P HA 0.329 nan 4.420 nan 0.000 0.262 53 P C 1.132 178.466 177.300 0.058 0.000 1.182 53 P CA 1.962 65.087 63.100 0.041 0.000 0.761 53 P CB 0.407 32.130 31.700 0.037 0.000 0.795 54 G N 2.934 111.769 108.800 0.058 0.000 2.184 54 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 54 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 54 G C 1.178 176.142 174.900 0.107 0.000 0.975 54 G CA 0.764 45.909 45.100 0.076 0.000 0.642 54 G HN 0.717 nan 8.290 nan 0.000 0.536 55 A N 0.531 123.406 122.820 0.091 0.000 1.929 55 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 55 A C 1.972 179.637 177.584 0.136 0.000 1.211 55 A CA 2.536 54.632 52.037 0.098 0.000 0.657 55 A CB -0.485 18.544 19.000 0.048 0.000 0.827 55 A HN 0.496 nan 8.150 nan 0.000 0.462 56 D N -0.332 120.130 120.400 0.103 0.000 2.312 56 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 56 D C 1.139 177.512 176.300 0.122 0.000 0.964 56 D CA 1.174 55.235 54.000 0.102 0.000 0.877 56 D CB -0.092 40.746 40.800 0.063 0.000 0.924 56 D HN 0.814 nan 8.370 nan 0.000 0.515 57 E N 0.300 120.576 120.200 0.128 0.000 2.558 57 E HA -0.023 4.327 4.350 -0.000 0.000 0.205 57 E C 0.254 176.925 176.600 0.118 0.000 1.006 57 E CA -0.718 55.743 56.400 0.101 0.000 0.961 57 E CB -0.839 28.896 29.700 0.057 0.000 1.044 57 E HN 0.062 nan 8.360 nan 0.000 0.465 58 F N 3.237 123.215 119.950 0.047 0.000 2.612 58 F HA -0.020 4.507 4.527 0.000 0.000 0.389 58 F C 0.278 176.093 175.800 0.025 0.000 1.055 58 F CA 0.364 58.391 58.000 0.044 0.000 1.232 58 F CB 0.502 39.551 39.000 0.082 0.000 1.044 58 F HN -0.131 nan 8.300 nan 0.000 0.560 59 E N 4.413 124.124 120.200 -0.816 0.000 2.222 59 E HA 0.630 4.979 4.350 -0.000 0.000 0.267 59 E C -0.073 175.843 176.600 -1.139 0.000 0.884 59 E CA -0.661 55.335 56.400 -0.675 0.000 0.764 59 E CB 1.842 31.342 29.700 -0.333 0.000 1.169 59 E HN 0.861 nan 8.360 nan 0.000 0.413 60 G N 0.680 109.076 108.800 -0.674 0.000 2.619 60 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 60 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 60 G C -1.184 173.624 174.900 -0.154 0.000 1.330 60 G CA -0.358 44.486 45.100 -0.427 0.000 0.789 60 G HN 0.291 nan 8.290 nan 0.000 0.487 61 T N 0.750 115.268 114.554 -0.060 0.000 2.861 61 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 61 T C -0.951 173.773 174.700 0.041 0.000 1.003 61 T CA -0.356 61.743 62.100 -0.001 0.000 0.977 61 T CB 1.414 70.291 68.868 0.014 0.000 0.996 61 T HN 0.382 nan 8.240 nan 0.000 0.448 62 L N 3.398 124.674 121.223 0.089 0.000 2.333 62 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 62 L C -0.460 176.576 176.870 0.277 0.000 1.004 62 L CA -0.570 54.373 54.840 0.172 0.000 0.820 62 L CB 1.401 43.587 42.059 0.212 0.000 1.247 62 L HN 0.743 nan 8.230 nan 0.000 0.416 63 E N 4.402 124.720 120.200 0.197 0.000 2.312 63 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 63 E C -1.536 174.910 176.600 -0.258 0.000 0.894 63 E CA -0.932 55.491 56.400 0.038 0.000 0.773 63 E CB 3.379 33.154 29.700 0.124 0.000 1.241 63 E HN 0.258 nan 8.360 nan 0.000 0.432 64 L N 0.807 121.529 121.223 -0.834 0.000 2.408 64 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 64 L C -0.391 175.955 176.870 -0.873 0.000 0.986 64 L CA 0.041 54.346 54.840 -0.890 0.000 0.820 64 L CB 1.994 43.462 42.059 -0.985 0.000 1.303 64 L HN 0.771 nan 8.230 nan 0.000 0.411 65 G N 1.932 110.037 108.800 -1.159 0.000 2.500 65 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 65 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 65 G C -2.116 172.364 174.900 -0.700 0.000 1.242 65 G CA 0.042 44.619 45.100 -0.871 0.000 0.859 65 G HN 0.732 nan 8.290 nan 0.000 0.481 66 Y N -1.699 118.497 120.300 -0.173 0.000 2.609 66 Y HA 0.814 5.364 4.550 -0.000 0.000 0.336 66 Y C -0.588 175.468 175.900 0.260 0.000 1.129 66 Y CA -1.401 56.734 58.100 0.059 0.000 1.040 66 Y CB 1.063 39.404 38.460 -0.199 0.000 1.310 66 Y HN 0.532 nan 8.280 nan 0.000 0.460 67 Q N 2.410 122.450 119.800 0.401 0.000 2.227 67 Q HA 0.633 4.973 4.340 -0.000 0.000 0.245 67 Q C -1.159 174.983 176.000 0.238 0.000 0.926 67 Q CA -0.814 55.137 55.803 0.246 0.000 0.895 67 Q CB 2.659 31.492 28.738 0.160 0.000 1.230 67 Q HN 0.756 nan 8.270 nan 0.000 0.450 68 I N -0.037 120.644 120.570 0.185 0.000 2.498 68 I HA 0.824 4.993 4.170 -0.000 0.000 0.290 68 I C -0.990 175.176 176.117 0.080 0.000 1.032 68 I CA -0.505 60.882 61.300 0.144 0.000 1.073 68 I CB 1.442 39.589 38.000 0.244 0.000 1.251 68 I HN 0.620 nan 8.210 nan 0.000 0.426 69 G N 6.726 115.562 108.800 0.059 0.000 2.638 69 G HA2 0.692 4.652 3.960 -0.000 0.000 0.302 69 G HA3 0.692 4.652 3.960 -0.000 0.000 0.302 69 G C -1.647 173.303 174.900 0.083 0.000 1.365 69 G CA -0.577 44.500 45.100 -0.039 0.000 0.987 69 G HN 0.670 nan 8.290 nan 0.000 0.495 70 F N 0.846 120.786 119.950 -0.017 0.000 2.601 70 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 70 F C -1.942 173.819 175.800 -0.064 0.000 1.089 70 F CA -2.585 55.406 58.000 -0.013 0.000 0.940 70 F CB 1.778 40.800 39.000 0.036 0.000 1.273 70 F HN 0.322 nan 8.300 nan 0.000 0.450 71 P HA 0.010 nan 4.420 nan 0.000 0.218 71 P C -0.874 176.188 177.300 -0.396 0.000 1.152 71 P CA 1.294 64.186 63.100 -0.346 0.000 0.826 71 P CB 0.191 31.588 31.700 -0.504 0.000 0.790 72 W N -0.363 121.059 121.300 0.203 0.000 2.819 72 W HA 0.465 5.125 4.660 -0.000 0.000 0.337 72 W C -0.134 176.568 176.519 0.304 0.000 1.077 72 W CA -0.665 56.788 57.345 0.180 0.000 1.226 72 W CB 0.991 30.524 29.460 0.121 0.000 1.419 72 W HN -0.367 nan 8.180 nan 0.000 0.502 73 S N 2.582 118.559 115.700 0.463 0.000 2.584 73 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 73 S C -1.034 173.725 174.600 0.264 0.000 1.311 73 S CA -0.376 58.042 58.200 0.363 0.000 1.034 73 S CB 0.734 64.091 63.200 0.260 0.000 0.939 73 S HN 0.362 nan 8.310 nan 0.000 0.513 74 L N 2.188 123.516 121.223 0.175 0.000 2.431 74 L HA 0.835 5.175 4.340 -0.000 0.000 0.266 74 L C -0.215 176.695 176.870 0.067 0.000 0.978 74 L CA 0.001 54.900 54.840 0.097 0.000 0.822 74 L CB 1.569 43.668 42.059 0.066 0.000 1.310 74 L HN 0.733 nan 8.230 nan 0.000 0.409 75 G N 2.940 111.769 108.800 0.048 0.000 2.620 75 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 75 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 75 G C -2.048 172.865 174.900 0.023 0.000 1.347 75 G CA -0.556 44.565 45.100 0.036 0.000 0.971 75 G HN 0.513 nan 8.290 nan 0.000 0.488 76 V N 0.066 119.992 119.914 0.019 0.000 2.638 76 V HA 0.876 4.995 4.120 -0.000 0.000 0.306 76 V C 0.307 176.412 176.094 0.018 0.000 1.052 76 V CA -0.399 61.910 62.300 0.014 0.000 0.885 76 V CB 2.030 33.859 31.823 0.010 0.000 0.999 76 V HN 1.179 nan 8.190 nan 0.000 0.424 77 G N 4.015 112.827 108.800 0.019 0.000 2.666 77 G HA2 0.777 4.737 3.960 -0.000 0.000 0.303 77 G HA3 0.777 4.737 3.960 -0.000 0.000 0.303 77 G C -1.375 173.542 174.900 0.028 0.000 1.412 77 G CA -0.428 44.686 45.100 0.024 0.000 0.979 77 G HN 0.579 nan 8.290 nan 0.000 0.507 78 I N 1.716 122.307 120.570 0.036 0.000 2.418 78 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 78 I C -0.500 175.658 176.117 0.068 0.000 1.008 78 I CA -0.796 60.533 61.300 0.048 0.000 1.104 78 I CB 2.325 40.353 38.000 0.047 0.000 1.264 78 I HN 0.451 nan 8.210 nan 0.000 0.438 79 N N 5.587 124.331 118.700 0.075 0.000 2.372 79 N HA 0.447 5.187 4.740 -0.000 0.000 0.291 79 N C -1.414 174.183 175.510 0.146 0.000 1.024 79 N CA -0.455 52.652 53.050 0.094 0.000 0.873 79 N CB 1.232 39.751 38.487 0.053 0.000 1.206 79 N HN 0.415 nan 8.380 nan 0.000 0.486 80 F N 3.613 123.583 119.950 0.033 0.000 2.427 80 F HA 0.580 5.106 4.527 -0.000 0.000 0.346 80 F C -0.450 175.386 175.800 0.060 0.000 1.120 80 F CA -0.367 57.660 58.000 0.046 0.000 1.033 80 F CB 0.822 39.847 39.000 0.041 0.000 1.126 80 F HN 0.503 nan 8.300 nan 0.000 0.462 81 S N 5.650 120.992 115.700 -0.597 0.000 2.549 81 S HA 0.671 5.141 4.470 -0.000 0.000 0.280 81 S C -1.774 172.523 174.600 -0.505 0.000 1.109 81 S CA -0.659 57.278 58.200 -0.438 0.000 0.905 81 S CB 1.932 65.037 63.200 -0.158 0.000 1.081 81 S HN 0.822 nan 8.310 nan 0.000 0.477 82 Y N 0.507 120.590 120.300 -0.363 0.000 2.513 82 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 82 Y C -1.338 174.507 175.900 -0.092 0.000 1.055 82 Y CA -0.237 57.734 58.100 -0.215 0.000 1.020 82 Y CB 2.179 40.555 38.460 -0.140 0.000 1.301 82 Y HN 0.881 nan 8.280 nan 0.000 0.453 83 T N 4.239 118.222 114.554 -0.951 0.000 2.848 83 T HA 0.250 4.600 4.350 -0.000 0.000 0.285 83 T C -0.525 173.566 174.700 -1.015 0.000 0.995 83 T CA -0.603 61.072 62.100 -0.709 0.000 0.970 83 T CB 1.458 70.099 68.868 -0.379 0.000 0.976 83 T HN 0.702 nan 8.240 nan 0.000 0.441 84 T N 5.309 119.536 114.554 -0.546 0.000 2.946 84 T HA 0.166 4.516 4.350 -0.000 0.000 0.312 84 T C -2.071 172.511 174.700 -0.197 0.000 1.066 84 T CA -0.509 61.443 62.100 -0.248 0.000 1.138 84 T CB 0.102 68.936 68.868 -0.056 0.000 1.014 84 T HN 0.304 nan 8.240 nan 0.000 0.544 85 P HA 0.224 nan 4.420 nan 0.000 0.266 85 P C -0.193 177.064 177.300 -0.072 0.000 1.195 85 P CA -0.080 62.966 63.100 -0.090 0.000 0.768 85 P CB 0.461 32.134 31.700 -0.045 0.000 0.838 86 N N 1.059 119.716 118.700 -0.072 0.000 2.927 86 N HA 0.547 5.287 4.740 -0.000 0.000 0.248 86 N C -1.469 174.015 175.510 -0.044 0.000 1.443 86 N CA -0.507 52.511 53.050 -0.053 0.000 0.870 86 N CB 1.729 40.181 38.487 -0.059 0.000 1.444 86 N HN 0.317 nan 8.380 nan 0.000 0.519 87 I N -1.104 119.447 120.570 -0.031 0.000 2.769 87 I HA 0.660 4.830 4.170 -0.000 0.000 0.298 87 I C -1.204 174.902 176.117 -0.018 0.000 1.128 87 I CA -1.109 60.177 61.300 -0.023 0.000 1.031 87 I CB 1.995 39.986 38.000 -0.014 0.000 1.235 87 I HN 0.333 nan 8.210 nan 0.000 0.423 88 L N 3.290 124.504 121.223 -0.016 0.000 2.354 88 L HA 0.731 5.071 4.340 -0.000 0.000 0.269 88 L C -0.938 175.930 176.870 -0.003 0.000 1.005 88 L CA -0.729 54.105 54.840 -0.009 0.000 0.819 88 L CB 1.616 43.668 42.059 -0.012 0.000 1.311 88 L HN 0.583 nan 8.230 nan 0.000 0.423 89 I N 1.725 122.297 120.570 0.003 0.000 2.371 89 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 89 I C -0.674 175.447 176.117 0.006 0.000 1.028 89 I CA 0.293 61.598 61.300 0.009 0.000 1.345 89 I CB 1.124 39.136 38.000 0.021 0.000 1.407 89 I HN 0.722 nan 8.210 nan 0.000 0.501 90 D N 5.979 126.381 120.400 0.004 0.000 2.471 90 D HA 0.209 4.849 4.640 -0.000 0.000 0.245 90 D C -0.679 175.623 176.300 0.002 0.000 1.116 90 D CA -0.172 53.829 54.000 0.002 0.000 0.853 90 D CB 0.678 41.477 40.800 -0.002 0.000 1.123 90 D HN 0.423 nan 8.370 nan 0.000 0.540 91 D N 2.378 122.780 120.400 0.003 0.000 2.723 91 D HA -0.118 4.522 4.640 -0.000 0.000 0.236 91 D C 0.184 176.486 176.300 0.003 0.000 1.138 91 D CA 1.217 55.219 54.000 0.003 0.000 0.676 91 D CB -1.118 39.682 40.800 0.000 0.000 1.069 91 D HN 0.458 nan 8.370 nan 0.000 0.430 92 G N -0.154 108.651 108.800 0.009 0.000 2.437 92 G HA2 0.442 4.402 3.960 -0.000 0.000 0.319 92 G HA3 0.442 4.402 3.960 -0.000 0.000 0.319 92 G C -0.672 174.237 174.900 0.015 0.000 1.158 92 G CA -0.414 44.693 45.100 0.012 0.000 0.899 92 G HN 0.041 nan 8.290 nan 0.000 0.502 93 D N 0.818 121.223 120.400 0.009 0.000 2.427 93 D HA 0.176 4.815 4.640 -0.000 0.000 0.226 93 D C 1.284 177.605 176.300 0.035 0.000 1.076 93 D CA -0.683 53.320 54.000 0.005 0.000 0.849 93 D CB 0.967 41.750 40.800 -0.027 0.000 1.052 93 D HN 0.316 nan 8.370 nan 0.000 0.515 94 I N 1.060 121.679 120.570 0.083 0.000 3.861 94 I HA 0.147 4.317 4.170 -0.000 0.000 0.329 94 I C 1.251 177.524 176.117 0.261 0.000 1.321 94 I CA -0.117 61.299 61.300 0.192 0.000 1.126 94 I CB 0.063 38.148 38.000 0.143 0.000 1.018 94 I HN 0.189 nan 8.210 nan 0.000 0.407 95 T N -0.781 113.852 114.554 0.131 0.000 3.081 95 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 95 T C 0.755 175.504 174.700 0.083 0.000 1.100 95 T CA -0.223 61.950 62.100 0.121 0.000 1.038 95 T CB -0.082 68.816 68.868 0.050 0.000 0.962 95 T HN 0.696 nan 8.240 nan 0.000 0.516 96 R N -0.822 119.590 120.500 -0.147 0.000 2.690 96 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 96 R C -3.621 172.022 176.300 -1.095 0.000 1.037 96 R CA -2.059 53.768 56.100 -0.455 0.000 0.877 96 R CB -0.183 29.986 30.300 -0.219 0.000 1.255 96 R HN -0.161 nan 8.270 nan 0.000 0.467 97 P HA 0.029 nan 4.420 nan 0.000 0.266 97 P C -2.065 174.954 177.300 -0.468 0.000 1.186 97 P CA -0.639 61.900 63.100 -0.935 0.000 0.767 97 P CB 0.169 31.625 31.700 -0.407 0.000 0.820 98 P HA 0.283 nan 4.420 nan 0.000 0.231 98 P C -0.545 176.728 177.300 -0.046 0.000 1.833 98 P CA -0.612 62.378 63.100 -0.183 0.000 1.023 98 P CB -0.608 31.068 31.700 -0.041 0.000 1.643 99 F N -0.633 119.314 119.950 -0.004 0.000 3.093 99 F HA -0.214 4.312 4.527 -0.000 0.000 0.287 99 F C 1.493 177.290 175.800 -0.005 0.000 0.882 99 F CA 0.898 58.895 58.000 -0.004 0.000 1.063 99 F CB -2.411 36.587 39.000 -0.004 0.000 1.097 99 F HN 0.383 nan 8.300 nan 0.000 0.604 100 G N -0.723 108.119 108.800 0.070 0.000 2.175 100 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 100 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 100 G C 0.718 175.642 174.900 0.041 0.000 0.982 100 G CA 0.107 45.236 45.100 0.049 0.000 0.641 100 G HN 0.501 nan 8.290 nan 0.000 0.527 101 L N 1.103 122.358 121.223 0.054 0.000 2.622 101 L HA 0.089 4.429 4.340 -0.000 0.000 0.233 101 L C 2.307 179.187 176.870 0.018 0.000 1.156 101 L CA 1.317 56.181 54.840 0.040 0.000 0.866 101 L CB -0.469 41.624 42.059 0.057 0.000 0.980 101 L HN 0.666 nan 8.230 nan 0.000 0.448 102 N N -2.111 116.592 118.700 0.006 0.000 2.461 102 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 102 N C 0.615 176.124 175.510 -0.002 0.000 1.134 102 N CA -0.059 52.989 53.050 -0.004 0.000 0.878 102 N CB 0.308 38.785 38.487 -0.016 0.000 0.972 102 N HN -0.013 nan 8.380 nan 0.000 0.456 103 S N 0.975 116.676 115.700 0.002 0.000 2.386 103 S HA 0.246 4.716 4.470 -0.000 0.000 0.152 103 S C -0.753 173.848 174.600 0.003 0.000 1.511 103 S CA -0.800 57.401 58.200 0.001 0.000 1.246 103 S CB 0.240 63.440 63.200 -0.000 0.000 1.338 103 S HN 0.245 nan 8.310 nan 0.000 0.409 104 V N 1.786 121.701 119.914 0.001 0.000 2.881 104 V HA 0.762 4.882 4.120 -0.000 0.000 0.316 104 V C -0.410 175.680 176.094 -0.007 0.000 1.070 104 V CA -0.871 61.428 62.300 -0.001 0.000 0.976 104 V CB 1.645 33.467 31.823 -0.002 0.000 1.038 104 V HN 0.578 nan 8.190 nan 0.000 0.446 105 I N 3.035 123.599 120.570 -0.010 0.000 2.441 105 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 105 I C 0.466 176.568 176.117 -0.025 0.000 0.994 105 I CA -0.250 61.040 61.300 -0.016 0.000 1.144 105 I CB 2.264 40.255 38.000 -0.015 0.000 1.314 105 I HN 1.024 nan 8.210 nan 0.000 0.445 106 T N 2.821 117.357 114.554 -0.031 0.000 2.949 106 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 106 T C -2.399 172.267 174.700 -0.057 0.000 1.034 106 T CA -1.596 60.476 62.100 -0.047 0.000 1.018 106 T CB 1.648 70.483 68.868 -0.054 0.000 1.135 106 T HN 0.311 nan 8.240 nan 0.000 0.532 107 P HA 0.302 nan 4.420 nan 0.000 0.279 107 P C -0.466 176.775 177.300 -0.099 0.000 1.282 107 P CA -0.771 62.270 63.100 -0.098 0.000 0.788 107 P CB 0.350 31.964 31.700 -0.143 0.000 1.139 108 N N 0.244 118.887 118.700 -0.094 0.000 2.412 108 N HA -0.018 4.722 4.740 -0.000 0.000 0.258 108 N C 1.225 176.671 175.510 -0.106 0.000 1.236 108 N CA 0.219 53.233 53.050 -0.061 0.000 0.882 108 N CB 0.376 38.846 38.487 -0.029 0.000 1.066 108 N HN 0.354 nan 8.380 nan 0.000 0.465 109 L N 1.738 122.898 121.223 -0.105 0.000 2.341 109 L HA 0.136 4.476 4.340 -0.000 0.000 0.214 109 L C 0.264 176.903 176.870 -0.386 0.000 1.115 109 L CA 0.684 55.351 54.840 -0.288 0.000 0.820 109 L CB -0.034 41.774 42.059 -0.418 0.000 0.944 109 L HN 0.363 nan 8.230 nan 0.000 0.452 110 F N -0.206 119.811 119.950 0.112 0.000 2.523 110 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 110 F C -1.843 174.083 175.800 0.211 0.000 1.061 110 F CA -2.664 55.427 58.000 0.153 0.000 0.967 110 F CB 0.471 39.513 39.000 0.070 0.000 1.218 110 F HN -0.282 nan 8.300 nan 0.000 0.480 111 P HA 0.308 nan 4.420 nan 0.000 0.272 111 P C -0.674 176.653 177.300 0.045 0.000 1.223 111 P CA -0.175 63.020 63.100 0.160 0.000 0.784 111 P CB 0.899 32.658 31.700 0.098 0.000 0.923 112 G N 0.005 108.705 108.800 -0.167 0.000 2.706 112 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 112 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 112 G C -1.708 173.128 174.900 -0.108 0.000 1.403 112 G CA -0.460 44.592 45.100 -0.079 0.000 0.954 112 G HN 0.366 nan 8.290 nan 0.000 0.500 113 V N 0.896 120.823 119.914 0.022 0.000 2.680 113 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 113 V C 0.055 176.173 176.094 0.041 0.000 1.052 113 V CA -0.626 61.719 62.300 0.074 0.000 0.908 113 V CB 1.862 33.770 31.823 0.142 0.000 1.001 113 V HN 1.184 nan 8.190 nan 0.000 0.431 114 S N 4.697 120.422 115.700 0.040 0.000 2.541 114 S HA 0.779 5.249 4.470 -0.000 0.000 0.280 114 S C -1.008 173.611 174.600 0.032 0.000 1.112 114 S CA -0.647 57.569 58.200 0.027 0.000 0.925 114 S CB 2.009 65.217 63.200 0.014 0.000 1.067 114 S HN 0.770 nan 8.310 nan 0.000 0.479 115 I N 1.559 122.143 120.570 0.023 0.000 2.530 115 I HA 0.726 4.896 4.170 -0.000 0.000 0.297 115 I C -1.020 175.104 176.117 0.013 0.000 1.011 115 I CA -0.384 60.928 61.300 0.021 0.000 1.107 115 I CB 2.085 40.096 38.000 0.019 0.000 1.285 115 I HN 0.792 nan 8.210 nan 0.000 0.436 116 S N 5.931 121.638 115.700 0.013 0.000 2.779 116 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 116 S C -0.898 173.706 174.600 0.006 0.000 1.150 116 S CA -0.413 57.792 58.200 0.008 0.000 1.057 116 S CB 1.124 64.331 63.200 0.011 0.000 1.021 116 S HN 0.773 nan 8.310 nan 0.000 0.485 117 A N 3.991 126.810 122.820 -0.002 0.000 2.318 117 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 117 A C -0.970 176.608 177.584 -0.010 0.000 1.170 117 A CA -0.650 51.384 52.037 -0.005 0.000 0.810 117 A CB 0.766 19.757 19.000 -0.015 0.000 1.198 117 A HN 0.739 nan 8.150 nan 0.000 0.484 118 D N 2.032 122.432 120.400 0.001 0.000 2.391 118 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 118 D C -1.340 174.968 176.300 0.013 0.000 1.069 118 D CA -0.078 53.927 54.000 0.008 0.000 0.831 118 D CB 2.273 43.089 40.800 0.026 0.000 1.204 118 D HN 0.351 nan 8.370 nan 0.000 0.503 119 L N 1.973 123.190 121.223 -0.011 0.000 2.313 119 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 119 L C -0.042 176.887 176.870 0.098 0.000 1.013 119 L CA -0.126 54.709 54.840 -0.007 0.000 0.816 119 L CB 1.724 43.652 42.059 -0.219 0.000 1.236 119 L HN 0.436 nan 8.230 nan 0.000 0.419 120 G N 3.153 112.099 108.800 0.243 0.000 2.658 120 G HA2 0.288 4.248 3.960 -0.000 0.000 0.292 120 G HA3 0.288 4.248 3.960 -0.000 0.000 0.292 120 G C -1.136 174.027 174.900 0.439 0.000 1.320 120 G CA -0.978 44.306 45.100 0.307 0.000 0.933 120 G HN 0.742 nan 8.290 nan 0.000 0.476 121 N N 0.272 119.138 118.700 0.277 0.000 2.353 121 N HA 0.157 4.897 4.740 -0.000 0.000 0.248 121 N C 0.660 176.181 175.510 0.017 0.000 1.240 121 N CA 0.418 53.489 53.050 0.035 0.000 0.862 121 N CB 0.893 39.347 38.487 -0.055 0.000 1.086 121 N HN 0.613 nan 8.380 nan 0.000 0.453 122 G N 0.589 109.328 108.800 -0.101 0.000 2.621 122 G HA2 0.228 4.188 3.960 -0.000 0.000 0.271 122 G HA3 0.228 4.188 3.960 -0.000 0.000 0.271 122 G C -1.112 173.677 174.900 -0.184 0.000 1.236 122 G CA -0.985 44.035 45.100 -0.133 0.000 0.958 122 G HN 0.613 nan 8.290 nan 0.000 0.512 123 P HA 0.161 nan 4.420 nan 0.000 0.249 123 P C 1.053 178.238 177.300 -0.192 0.000 1.241 123 P CA 1.008 64.009 63.100 -0.165 0.000 0.781 123 P CB -0.096 31.542 31.700 -0.103 0.000 1.088 124 G N 0.914 109.558 108.800 -0.261 0.000 2.584 124 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.229 124 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.229 124 G C -0.782 173.989 174.900 -0.215 0.000 1.320 124 G CA -0.500 44.475 45.100 -0.209 0.000 0.891 124 G HN 0.207 nan 8.290 nan 0.000 0.573 125 I N 0.934 121.420 120.570 -0.139 0.000 2.321 125 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 125 I C 0.390 176.474 176.117 -0.054 0.000 0.998 125 I CA -0.349 60.892 61.300 -0.099 0.000 1.227 125 I CB 1.638 39.589 38.000 -0.082 0.000 1.368 125 I HN 0.552 nan 8.210 nan 0.000 0.466 126 Q N 4.660 124.450 119.800 -0.016 0.000 2.257 126 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 126 Q C -0.876 175.149 176.000 0.042 0.000 0.997 126 Q CA -0.557 55.257 55.803 0.017 0.000 0.873 126 Q CB 2.094 30.864 28.738 0.053 0.000 1.312 126 Q HN 0.533 nan 8.270 nan 0.000 0.450 127 E N 1.372 121.587 120.200 0.025 0.000 2.176 127 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 127 E C -1.496 175.105 176.600 0.002 0.000 0.893 127 E CA -0.665 55.755 56.400 0.032 0.000 0.761 127 E CB 1.295 30.994 29.700 -0.002 0.000 1.133 127 E HN 0.371 nan 8.360 nan 0.000 0.409 128 V N 2.809 122.664 119.914 -0.099 0.000 2.513 128 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 128 V C -0.205 175.763 176.094 -0.210 0.000 1.035 128 V CA -0.735 61.431 62.300 -0.222 0.000 0.889 128 V CB 1.505 33.053 31.823 -0.458 0.000 0.988 128 V HN 0.789 nan 8.190 nan 0.000 0.440 129 A N 2.873 125.636 122.820 -0.095 0.000 2.341 129 A HA 0.490 4.810 4.320 -0.000 0.000 0.326 129 A C 1.122 178.641 177.584 -0.108 0.000 1.402 129 A CA -0.266 51.726 52.037 -0.076 0.000 0.957 129 A CB 0.380 19.396 19.000 0.026 0.000 1.151 129 A HN 0.864 nan 8.150 nan 0.000 0.533 130 T N 1.734 116.181 114.554 -0.177 0.000 2.720 130 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 130 T C 0.318 175.027 174.700 0.016 0.000 1.037 130 T CA 2.241 64.311 62.100 -0.050 0.000 1.144 130 T CB -0.625 68.245 68.868 0.003 0.000 0.864 130 T HN 0.880 nan 8.240 nan 0.000 0.444 131 F N -1.300 118.653 119.950 0.006 0.000 2.654 131 F HA 0.725 5.252 4.527 -0.000 0.000 0.308 131 F C -0.870 174.944 175.800 0.022 0.000 1.108 131 F CA -1.359 56.649 58.000 0.014 0.000 0.957 131 F CB 1.779 40.784 39.000 0.008 0.000 1.309 131 F HN -0.241 nan 8.300 nan 0.000 0.446 132 S N 2.616 118.518 115.700 0.337 0.000 2.750 132 S HA 0.726 5.196 4.470 -0.000 0.000 0.276 132 S C -1.469 173.250 174.600 0.198 0.000 1.165 132 S CA -0.287 58.059 58.200 0.243 0.000 1.047 132 S CB 0.948 64.225 63.200 0.129 0.000 1.056 132 S HN 1.570 nan 8.310 nan 0.000 0.481 133 V N 1.173 121.202 119.914 0.192 0.000 3.049 133 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 133 V C -0.944 175.181 176.094 0.053 0.000 1.148 133 V CA -1.157 61.197 62.300 0.090 0.000 0.990 133 V CB 1.784 33.624 31.823 0.028 0.000 1.039 133 V HN 0.600 nan 8.190 nan 0.000 0.430 134 D N 2.217 122.628 120.400 0.019 0.000 2.390 134 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 134 D C 0.111 176.413 176.300 0.003 0.000 1.144 134 D CA 0.444 54.441 54.000 -0.005 0.000 0.880 134 D CB 1.552 42.343 40.800 -0.014 0.000 1.182 134 D HN 1.053 nan 8.370 nan 0.000 0.451 135 V N -0.661 119.247 119.914 -0.010 0.000 2.876 135 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 135 V C -0.325 175.801 176.094 0.052 0.000 1.085 135 V CA -0.919 61.409 62.300 0.045 0.000 0.945 135 V CB 1.962 33.806 31.823 0.036 0.000 1.017 135 V HN 0.565 nan 8.190 nan 0.000 0.428 136 S N 1.028 116.815 115.700 0.145 0.000 2.595 136 S HA 1.027 5.497 4.470 -0.000 0.000 0.281 136 S C 0.175 174.949 174.600 0.289 0.000 1.117 136 S CA -0.159 58.143 58.200 0.171 0.000 0.873 136 S CB 1.259 64.499 63.200 0.066 0.000 1.108 136 S HN 2.907 nan 8.310 nan 0.000 0.477 137 G N 0.370 109.357 108.800 0.310 0.000 2.757 137 G HA2 0.307 4.267 3.960 -0.000 0.000 0.638 137 G HA3 0.307 4.267 3.960 -0.000 0.000 0.638 137 G C 0.638 175.741 174.900 0.339 0.000 1.344 137 G CA -0.202 45.060 45.100 0.270 0.000 0.855 137 G HN 1.839 nan 8.290 nan 0.000 0.537 138 A N -0.509 122.404 122.820 0.155 0.000 2.067 138 A HA 0.449 4.769 4.320 -0.000 0.000 0.217 138 A C 0.983 178.480 177.584 -0.145 0.000 1.156 138 A CA 2.232 54.299 52.037 0.051 0.000 0.683 138 A CB -0.170 18.836 19.000 0.010 0.000 0.808 138 A HN 0.819 nan 8.150 nan 0.000 0.455 139 E N -2.472 117.558 120.200 -0.283 0.000 2.390 139 E HA 0.561 4.911 4.350 -0.000 0.000 0.277 139 E C -0.427 175.784 176.600 -0.647 0.000 0.939 139 E CA -0.408 55.616 56.400 -0.626 0.000 0.769 139 E CB 2.029 31.534 29.700 -0.324 0.000 1.251 139 E HN 0.370 nan 8.360 nan 0.000 0.450 140 G N -1.033 107.289 108.800 -0.796 0.000 2.322 140 G HA2 0.504 4.463 3.960 -0.000 0.000 0.295 140 G HA3 0.504 4.463 3.960 -0.000 0.000 0.295 140 G C -0.190 174.604 174.900 -0.177 0.000 1.369 140 G CA 0.061 44.982 45.100 -0.298 0.000 0.821 140 G HN 0.746 nan 8.290 nan 0.000 0.536 141 G N -2.170 106.628 108.800 -0.003 0.000 4.180 141 G HA2 0.521 4.481 3.960 -0.000 0.000 0.166 141 G HA3 0.521 4.481 3.960 -0.000 0.000 0.166 141 G C -0.193 174.691 174.900 -0.027 0.000 0.816 141 G CA 1.278 46.391 45.100 0.021 0.000 0.880 141 G HN 2.113 nan 8.290 nan 0.000 0.399 142 V N 0.245 120.148 119.914 -0.018 0.000 2.841 142 V HA 0.932 5.052 4.120 -0.000 0.000 0.310 142 V C -1.168 174.867 176.094 -0.099 0.000 1.090 142 V CA 0.102 62.293 62.300 -0.181 0.000 0.930 142 V CB 1.666 33.189 31.823 -0.500 0.000 1.014 142 V HN 1.341 nan 8.190 nan 0.000 0.425 143 A N 4.648 127.379 122.820 -0.149 0.000 2.401 143 A HA 0.958 5.278 4.320 -0.000 0.000 0.310 143 A C -1.191 176.407 177.584 0.024 0.000 1.075 143 A CA -0.410 51.630 52.037 0.005 0.000 0.746 143 A CB 2.116 21.104 19.000 -0.020 0.000 1.277 143 A HN 1.997 nan 8.150 nan 0.000 0.425 144 V N 1.018 121.001 119.914 0.114 0.000 2.808 144 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 144 V C -0.689 175.436 176.094 0.051 0.000 1.099 144 V CA -0.029 62.331 62.300 0.099 0.000 0.920 144 V CB 2.202 34.136 31.823 0.185 0.000 1.014 144 V HN 1.301 nan 8.190 nan 0.000 0.425 145 S N 5.274 121.007 115.700 0.054 0.000 2.605 145 S HA 0.562 5.031 4.470 -0.000 0.000 0.308 145 S C 0.107 174.752 174.600 0.076 0.000 1.113 145 S CA -0.208 58.029 58.200 0.061 0.000 1.049 145 S CB 0.622 63.850 63.200 0.047 0.000 1.001 145 S HN 1.091 nan 8.310 nan 0.000 0.480 146 N N 1.422 120.186 118.700 0.107 0.000 2.754 146 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 146 N C -0.162 175.509 175.510 0.268 0.000 1.093 146 N CA 0.949 54.088 53.050 0.148 0.000 0.699 146 N CB -1.516 36.967 38.487 -0.007 0.000 1.016 146 N HN 0.878 nan 8.380 nan 0.000 0.552 147 A N 0.050 123.017 122.820 0.246 0.000 2.445 147 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 147 A C 0.362 178.147 177.584 0.336 0.000 1.075 147 A CA 0.083 52.281 52.037 0.270 0.000 0.777 147 A CB 0.237 19.367 19.000 0.218 0.000 1.013 147 A HN 0.489 nan 8.150 nan 0.000 0.493 148 H N 0.129 119.272 119.070 0.122 0.000 2.463 148 H HA 0.619 5.175 4.556 -0.000 0.000 0.332 148 H C 0.196 175.369 175.328 -0.258 0.000 1.127 148 H CA 0.496 56.455 56.048 -0.148 0.000 1.238 148 H CB 1.357 31.060 29.762 -0.098 0.000 1.478 148 H HN 0.832 nan 8.280 nan 0.000 0.499 149 G N 1.920 109.934 108.800 -1.310 0.000 2.659 149 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 149 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 149 G C -1.354 172.215 174.900 -2.217 0.000 1.369 149 G CA -0.487 43.823 45.100 -1.317 0.000 0.937 149 G HN 0.747 nan 8.290 nan 0.000 0.485 150 T N -1.393 112.311 114.554 -1.418 0.000 2.830 150 T HA 0.646 4.996 4.350 -0.000 0.000 0.322 150 T C -1.938 172.528 174.700 -0.391 0.000 1.501 150 T CA -0.331 61.113 62.100 -1.094 0.000 1.036 150 T CB 1.919 70.396 68.868 -0.651 0.000 1.379 150 T HN 1.343 nan 8.240 nan 0.000 0.493 151 V N 1.949 121.766 119.914 -0.163 0.000 3.048 151 V HA 0.844 4.964 4.120 -0.000 0.000 0.303 151 V C -0.668 175.390 176.094 -0.061 0.000 1.214 151 V CA -0.070 62.237 62.300 0.011 0.000 0.984 151 V CB 2.416 34.356 31.823 0.196 0.000 1.054 151 V HN 1.119 nan 8.190 nan 0.000 0.430 152 T N 2.657 117.179 114.554 -0.052 0.000 2.887 152 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 152 T C 0.485 175.146 174.700 -0.065 0.000 1.087 152 T CA 0.658 62.714 62.100 -0.074 0.000 1.009 152 T CB 1.404 70.246 68.868 -0.042 0.000 1.203 152 T HN 2.403 nan 8.240 nan 0.000 0.518 153 G N 0.729 109.497 108.800 -0.054 0.000 2.176 153 G HA2 0.086 4.046 3.960 -0.000 0.000 0.252 153 G HA3 0.086 4.046 3.960 -0.000 0.000 0.252 153 G C 0.102 174.981 174.900 -0.036 0.000 1.024 153 G CA 0.274 45.373 45.100 -0.002 0.000 0.755 153 G HN 1.101 nan 8.290 nan 0.000 0.507 154 A N -0.747 121.930 122.820 -0.238 0.000 2.324 154 A HA 1.102 5.422 4.320 -0.000 0.000 0.330 154 A C 0.306 177.806 177.584 -0.139 0.000 1.165 154 A CA 0.503 52.233 52.037 -0.511 0.000 0.813 154 A CB 1.777 19.990 19.000 -1.312 0.000 1.197 154 A HN 2.165 nan 8.150 nan 0.000 0.484 155 A N 0.132 123.009 122.820 0.095 0.000 2.587 155 A HA 0.769 5.089 4.320 -0.000 0.000 0.293 155 A C 0.595 178.381 177.584 0.336 0.000 1.087 155 A CA 0.044 52.190 52.037 0.182 0.000 0.692 155 A CB 0.790 19.895 19.000 0.176 0.000 1.291 155 A HN 2.698 nan 8.150 nan 0.000 0.407 156 G N -0.487 108.476 108.800 0.271 0.000 2.141 156 G HA2 0.468 4.428 3.960 -0.000 0.000 0.242 156 G HA3 0.468 4.428 3.960 -0.000 0.000 0.242 156 G C 1.554 176.571 174.900 0.194 0.000 0.982 156 G CA 0.842 46.122 45.100 0.300 0.000 0.662 156 G HN 3.148 nan 8.290 nan 0.000 0.527 157 G N -2.249 106.641 108.800 0.150 0.000 3.225 157 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 157 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 157 G C -0.502 174.474 174.900 0.128 0.000 1.105 157 G CA -0.098 45.066 45.100 0.106 0.000 0.831 157 G HN 1.481 nan 8.290 nan 0.000 0.578 158 V N 3.563 123.525 119.914 0.079 0.000 2.370 158 V HA 0.666 4.785 4.120 -0.000 0.000 0.279 158 V C 0.271 176.367 176.094 0.003 0.000 1.029 158 V CA -0.786 61.564 62.300 0.084 0.000 0.870 158 V CB 1.391 33.224 31.823 0.016 0.000 0.984 158 V HN 0.753 nan 8.190 nan 0.000 0.451 159 L N 6.014 127.246 121.223 0.015 0.000 2.329 159 L HA 0.643 4.983 4.340 -0.000 0.000 0.279 159 L C -0.710 176.114 176.870 -0.077 0.000 1.014 159 L CA -0.358 54.465 54.840 -0.028 0.000 0.814 159 L CB 1.708 43.770 42.059 0.003 0.000 1.257 159 L HN 0.413 nan 8.230 nan 0.000 0.424 160 L N 4.326 125.477 121.223 -0.120 0.000 2.349 160 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 160 L C -0.198 176.681 176.870 0.015 0.000 0.996 160 L CA -0.264 54.467 54.840 -0.182 0.000 0.825 160 L CB 1.508 43.220 42.059 -0.578 0.000 1.243 160 L HN 0.488 nan 8.230 nan 0.000 0.412 161 R N 5.857 126.426 120.500 0.115 0.000 2.272 161 R HA 0.465 4.805 4.340 -0.000 0.000 0.323 161 R C -2.510 173.977 176.300 0.313 0.000 1.002 161 R CA -1.546 54.684 56.100 0.217 0.000 0.900 161 R CB 1.287 31.710 30.300 0.205 0.000 1.151 161 R HN 0.315 nan 8.270 nan 0.000 0.507 162 P HA 0.125 nan 4.420 nan 0.000 0.275 162 P C -1.160 176.287 177.300 0.246 0.000 1.227 162 P CA -0.015 63.193 63.100 0.180 0.000 0.781 162 P CB 0.594 32.378 31.700 0.139 0.000 0.906 163 F N -0.071 119.897 119.950 0.030 0.000 2.613 163 F HA 0.856 5.383 4.527 -0.000 0.000 0.314 163 F C -1.655 174.069 175.800 -0.127 0.000 1.075 163 F CA -1.561 56.326 58.000 -0.189 0.000 0.945 163 F CB 1.248 39.961 39.000 -0.478 0.000 1.310 163 F HN 0.436 nan 8.300 nan 0.000 0.467 164 A N 2.326 125.161 122.820 0.026 0.000 2.386 164 A HA 0.861 5.181 4.320 -0.000 0.000 0.311 164 A C -1.260 176.430 177.584 0.177 0.000 1.068 164 A CA -0.962 51.105 52.037 0.050 0.000 0.743 164 A CB 1.713 20.749 19.000 0.060 0.000 1.258 164 A HN 0.984 nan 8.150 nan 0.000 0.429 165 R N 1.225 121.850 120.500 0.209 0.000 2.621 165 R HA 0.686 5.026 4.340 -0.000 0.000 0.292 165 R C -1.990 174.388 176.300 0.130 0.000 0.969 165 R CA -0.568 55.627 56.100 0.159 0.000 0.887 165 R CB 1.542 31.950 30.300 0.180 0.000 1.180 165 R HN 0.696 nan 8.270 nan 0.000 0.450 166 L N 5.939 127.224 121.223 0.103 0.000 2.349 166 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 166 L C -1.518 175.411 176.870 0.098 0.000 0.996 166 L CA -0.280 54.618 54.840 0.096 0.000 0.825 166 L CB 1.541 43.653 42.059 0.087 0.000 1.243 166 L HN 0.653 nan 8.230 nan 0.000 0.412 167 I N 5.428 126.052 120.570 0.089 0.000 2.330 167 I HA 0.581 4.750 4.170 -0.000 0.000 0.289 167 I C 0.502 176.659 176.117 0.067 0.000 1.001 167 I CA -0.579 60.764 61.300 0.071 0.000 1.193 167 I CB 1.695 39.716 38.000 0.034 0.000 1.345 167 I HN 0.776 nan 8.210 nan 0.000 0.461 168 A N 3.951 126.833 122.820 0.103 0.000 2.407 168 A HA 0.235 4.554 4.320 -0.000 0.000 0.248 168 A C 1.332 178.842 177.584 -0.124 0.000 1.082 168 A CA 0.020 52.052 52.037 -0.008 0.000 0.785 168 A CB 0.323 19.422 19.000 0.165 0.000 1.020 168 A HN 0.891 nan 8.150 nan 0.000 0.489 169 S N 0.933 116.472 115.700 -0.268 0.000 2.584 169 S HA -0.085 4.385 4.470 -0.000 0.000 0.240 169 S C 1.162 175.700 174.600 -0.105 0.000 0.975 169 S CA 1.706 59.797 58.200 -0.181 0.000 0.949 169 S CB -0.263 62.803 63.200 -0.225 0.000 0.761 169 S HN 0.735 nan 8.310 nan 0.000 0.536 170 T N -0.093 114.413 114.554 -0.080 0.000 3.040 170 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 170 T C 1.310 176.006 174.700 -0.008 0.000 1.058 170 T CA 0.756 62.837 62.100 -0.033 0.000 0.988 170 T CB -0.174 68.687 68.868 -0.012 0.000 0.993 170 T HN 0.797 nan 8.240 nan 0.000 0.519 171 G N 1.380 110.176 108.800 -0.006 0.000 2.307 171 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 171 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 171 G C -0.240 174.674 174.900 0.024 0.000 1.005 171 G CA -0.170 44.933 45.100 0.005 0.000 0.634 171 G HN 0.544 nan 8.290 nan 0.000 0.496 172 D N 1.241 121.667 120.400 0.043 0.000 2.449 172 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 172 D C 0.646 176.989 176.300 0.071 0.000 1.149 172 D CA 1.383 55.420 54.000 0.061 0.000 0.878 172 D CB 1.213 42.062 40.800 0.082 0.000 1.198 172 D HN 0.802 nan 8.370 nan 0.000 0.446 173 S N 0.222 115.958 115.700 0.061 0.000 2.537 173 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 173 S C -1.390 173.244 174.600 0.057 0.000 1.142 173 S CA -0.979 57.257 58.200 0.061 0.000 0.870 173 S CB 1.784 65.010 63.200 0.043 0.000 1.112 173 S HN 0.434 nan 8.310 nan 0.000 0.466 174 V N 1.865 121.815 119.914 0.060 0.000 2.808 174 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 174 V C -0.749 175.374 176.094 0.049 0.000 1.099 174 V CA 0.490 62.825 62.300 0.057 0.000 0.920 174 V CB 1.899 33.758 31.823 0.060 0.000 1.014 174 V HN 1.444 nan 8.190 nan 0.000 0.425 175 T N 3.185 117.761 114.554 0.036 0.000 2.861 175 T HA 0.609 4.958 4.350 -0.000 0.000 0.287 175 T C -0.598 174.060 174.700 -0.070 0.000 1.003 175 T CA -0.047 62.030 62.100 -0.038 0.000 0.977 175 T CB 1.638 70.423 68.868 -0.138 0.000 0.996 175 T HN 1.036 nan 8.240 nan 0.000 0.448 176 T N 3.480 117.971 114.554 -0.105 0.000 2.867 176 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 176 T C -1.505 173.074 174.700 -0.201 0.000 1.000 176 T CA -0.397 61.674 62.100 -0.048 0.000 1.042 176 T CB 0.332 69.222 68.868 0.036 0.000 0.973 176 T HN 0.583 nan 8.240 nan 0.000 0.465 177 Y N 1.554 121.930 120.300 0.127 0.000 2.393 177 Y HA 0.617 5.167 4.550 -0.000 0.000 0.341 177 Y C 0.899 176.867 175.900 0.113 0.000 0.988 177 Y CA -0.741 57.445 58.100 0.144 0.000 1.078 177 Y CB 2.128 40.651 38.460 0.105 0.000 1.203 177 Y HN 0.872 nan 8.280 nan 0.000 0.453 178 G N 0.846 109.814 108.800 0.280 0.000 2.488 178 G HA2 0.353 4.313 3.960 -0.000 0.000 0.318 178 G HA3 0.353 4.313 3.960 -0.000 0.000 0.318 178 G C -1.016 173.989 174.900 0.175 0.000 1.188 178 G CA -0.841 44.382 45.100 0.205 0.000 0.944 178 G HN 0.652 nan 8.290 nan 0.000 0.495 179 E N 0.994 121.247 120.200 0.088 0.000 2.480 179 E HA 0.128 4.478 4.350 -0.000 0.000 0.258 179 E C -1.833 174.765 176.600 -0.003 0.000 0.984 179 E CA -0.878 55.520 56.400 -0.003 0.000 0.930 179 E CB 0.486 30.122 29.700 -0.106 0.000 0.936 179 E HN 0.142 nan 8.360 nan 0.000 0.466 180 P HA 0.055 nan 4.420 nan 0.000 0.272 180 P C -1.269 176.000 177.300 -0.052 0.000 1.223 180 P CA -0.077 63.058 63.100 0.058 0.000 0.784 180 P CB 0.348 32.066 31.700 0.030 0.000 0.923 181 W N 0.918 122.163 121.300 -0.093 0.000 2.529 181 W HA 0.353 5.013 4.660 -0.000 0.000 0.321 181 W C 0.392 176.828 176.519 -0.139 0.000 1.047 181 W CA -0.260 57.022 57.345 -0.106 0.000 1.216 181 W CB 0.644 30.013 29.460 -0.151 0.000 1.357 181 W HN 0.221 nan 8.180 nan 0.000 0.489 182 N N 3.096 121.854 118.700 0.096 0.000 2.426 182 N HA 0.184 4.924 4.740 -0.000 0.000 0.257 182 N C 0.337 175.865 175.510 0.031 0.000 1.002 182 N CA -0.082 52.988 53.050 0.033 0.000 0.942 182 N CB 0.947 39.445 38.487 0.019 0.000 1.112 182 N HN 0.319 nan 8.380 nan 0.000 0.499 183 M N 1.358 120.947 119.600 -0.019 0.000 2.505 183 M HA 0.170 4.650 4.480 -0.000 0.000 0.230 183 M C -0.338 175.981 176.300 0.033 0.000 1.153 183 M CA 0.140 55.436 55.300 -0.006 0.000 0.997 183 M CB -1.379 31.181 32.600 -0.067 0.000 1.606 183 M HN 0.409 nan 8.290 nan 0.000 0.481 184 N N 0.000 118.719 118.700 0.032 0.000 1.763 184 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 184 N CA 0.000 53.074 53.050 0.040 0.000 0.885 184 N CB 0.000 38.513 38.487 0.044 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667