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 1tyq_1_G DATA FIRST_RESID 11 DATA SEQUENCE FRKVDVDEYD ENKFVDEXXX XXXXAGPDEG EVDSCLRQGN MTAALQAALK DATA SEQUENCE NPPINTKSQA VKDRAGSIVL KVLISFKAND IEKAVQSLDK NGVDLLMKYI DATA SEQUENCE YKGFESPSDN SSAVLLQWHE KALAAGGVGS IVRVLTARKT V 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.811 175.800 0.018 0.000 0.967 11 F CA 0.000 58.008 58.000 0.013 0.000 1.383 11 F CB 0.000 39.006 39.000 0.010 0.000 1.145 12 R N 1.350 121.543 120.500 -0.513 0.000 2.297 12 R HA 0.221 4.561 4.340 0.000 0.000 0.197 12 R C 1.312 177.538 176.300 -0.123 0.000 0.943 12 R CA 0.513 56.414 56.100 -0.332 0.000 1.038 12 R CB -0.047 29.967 30.300 -0.477 0.000 0.957 12 R HN 0.322 nan 8.270 nan 0.000 0.484 13 K N 0.450 120.799 120.400 -0.086 0.000 2.288 13 K HA 0.005 4.325 4.320 0.000 0.000 0.201 13 K C 0.680 177.289 176.600 0.015 0.000 1.048 13 K CA 0.468 56.736 56.287 -0.032 0.000 0.956 13 K CB 0.273 32.760 32.500 -0.022 0.000 0.746 13 K HN -0.040 nan 8.250 nan 0.000 0.461 14 V N 2.654 122.598 119.914 0.049 0.000 2.455 14 V HA 0.008 4.128 4.120 0.000 0.000 0.273 14 V C -0.599 175.552 176.094 0.096 0.000 1.045 14 V CA -0.322 62.036 62.300 0.095 0.000 0.976 14 V CB 0.910 32.811 31.823 0.130 0.000 0.993 14 V HN 0.110 nan 8.190 nan 0.000 0.475 15 D N 5.358 125.805 120.400 0.079 0.000 2.671 15 D HA 0.088 4.728 4.640 0.000 0.000 0.228 15 D C 1.263 177.599 176.300 0.061 0.000 1.102 15 D CA 0.250 54.273 54.000 0.039 0.000 1.044 15 D CB 0.311 41.102 40.800 -0.015 0.000 1.113 15 D HN 0.414 nan 8.370 nan 0.000 0.480 16 V N 1.735 121.727 119.914 0.129 0.000 2.418 16 V HA -0.318 3.802 4.120 0.000 0.000 0.258 16 V C 1.815 177.982 176.094 0.122 0.000 1.088 16 V CA 1.864 64.276 62.300 0.188 0.000 1.091 16 V CB -0.336 31.574 31.823 0.145 0.000 0.669 16 V HN 0.548 nan 8.190 nan 0.000 0.461 17 D N -0.703 119.721 120.400 0.039 0.000 2.309 17 D HA -0.136 4.504 4.640 0.000 0.000 0.212 17 D C 2.167 178.427 176.300 -0.068 0.000 0.968 17 D CA 0.708 54.710 54.000 0.004 0.000 0.882 17 D CB -0.028 40.770 40.800 -0.002 0.000 0.918 17 D HN 0.520 nan 8.370 nan 0.000 0.503 18 E N 0.239 120.322 120.200 -0.195 0.000 2.077 18 E HA -0.162 4.188 4.350 0.000 0.000 0.193 18 E C 1.284 177.605 176.600 -0.465 0.000 0.989 18 E CA 0.866 57.011 56.400 -0.424 0.000 0.800 18 E CB -0.215 29.033 29.700 -0.754 0.000 0.746 18 E HN 0.559 nan 8.360 nan 0.000 0.452 19 Y N 0.630 120.937 120.300 0.012 0.000 2.493 19 Y HA 0.140 4.690 4.550 -0.000 0.000 0.275 19 Y C 0.705 176.611 175.900 0.010 0.000 1.183 19 Y CA -0.514 57.592 58.100 0.009 0.000 1.258 19 Y CB 0.220 38.686 38.460 0.010 0.000 1.108 19 Y HN -0.190 nan 8.280 nan 0.000 0.521 20 D N 2.122 122.573 120.400 0.084 0.000 2.383 20 D HA -0.083 4.557 4.640 0.000 0.000 0.252 20 D C 0.134 176.464 176.300 0.050 0.000 1.166 20 D CA 0.273 54.313 54.000 0.067 0.000 0.879 20 D CB 0.837 41.663 40.800 0.043 0.000 1.164 20 D HN 0.165 nan 8.370 nan 0.000 0.462 21 E N 3.976 124.206 120.200 0.050 0.000 2.325 21 E HA 0.064 4.415 4.350 0.000 0.000 0.295 21 E C -0.519 176.101 176.600 0.034 0.000 1.461 21 E CA -0.062 56.360 56.400 0.037 0.000 1.698 21 E CB -0.416 29.305 29.700 0.035 0.000 1.496 21 E HN 0.418 nan 8.360 nan 0.000 0.474 22 N N 0.737 119.460 118.700 0.038 0.000 1.899 22 N HA -0.006 4.734 4.740 0.000 0.000 0.223 22 N C -0.072 175.475 175.510 0.062 0.000 1.411 22 N CA -0.230 52.848 53.050 0.046 0.000 0.737 22 N CB 0.727 39.238 38.487 0.040 0.000 1.100 22 N HN 0.116 nan 8.380 nan 0.000 0.527 23 K N 0.500 120.932 120.400 0.053 0.000 2.168 23 K HA 0.200 4.520 4.320 0.000 0.000 0.258 23 K C -0.665 176.002 176.600 0.112 0.000 1.010 23 K CA -0.338 55.991 56.287 0.070 0.000 0.929 23 K CB 0.832 33.349 32.500 0.028 0.000 0.998 23 K HN -0.178 nan 8.250 nan 0.000 0.479 24 F N 2.681 122.624 119.950 -0.012 0.000 2.385 24 F HA 0.407 4.934 4.527 0.000 0.000 0.336 24 F C -0.973 174.819 175.800 -0.013 0.000 1.100 24 F CA -0.419 57.575 58.000 -0.011 0.000 1.116 24 F CB 1.084 40.077 39.000 -0.012 0.000 1.166 24 F HN 0.072 nan 8.300 nan 0.000 0.511 25 V N 5.276 124.603 119.914 -0.979 0.000 2.623 25 V HA 0.223 4.343 4.120 0.000 0.000 0.304 25 V C -0.686 174.825 176.094 -0.971 0.000 1.054 25 V CA -1.195 60.687 62.300 -0.696 0.000 0.882 25 V CB 1.751 33.369 31.823 -0.341 0.000 1.002 25 V HN 0.681 nan 8.190 nan 0.000 0.424 26 D N 2.937 122.992 120.400 -0.576 0.000 2.382 26 D HA 0.375 5.015 4.640 0.000 0.000 0.240 26 D C 0.705 176.881 176.300 -0.205 0.000 1.146 26 D CA 0.484 54.295 54.000 -0.315 0.000 0.897 26 D CB 1.131 41.887 40.800 -0.074 0.000 1.197 26 D HN 0.815 nan 8.370 nan 0.000 0.432 36 G N 1.144 109.957 108.800 0.023 0.000 2.361 36 G HA2 0.471 4.431 3.960 0.000 0.000 0.331 36 G HA3 0.471 4.431 3.960 0.000 0.000 0.331 36 G C -3.542 171.365 174.900 0.011 0.000 1.324 36 G CA -0.171 44.943 45.100 0.024 0.000 0.984 36 G HN 0.809 nan 8.290 nan 0.000 0.586 37 P HA 0.322 nan 4.420 nan 0.000 0.274 37 P C -0.939 176.351 177.300 -0.016 0.000 1.256 37 P CA -0.416 62.674 63.100 -0.016 0.000 0.795 37 P CB 0.672 32.344 31.700 -0.047 0.000 1.038 38 D N 1.212 121.603 120.400 -0.015 0.000 2.396 38 D HA -0.004 4.636 4.640 0.000 0.000 0.225 38 D C 0.882 177.171 176.300 -0.018 0.000 1.121 38 D CA -0.106 53.886 54.000 -0.013 0.000 0.853 38 D CB 0.579 41.375 40.800 -0.007 0.000 1.043 38 D HN 0.222 nan 8.370 nan 0.000 0.500 39 E N 2.849 123.036 120.200 -0.020 0.000 2.049 39 E HA -0.175 4.175 4.350 0.000 0.000 0.198 39 E C 1.748 178.336 176.600 -0.019 0.000 1.007 39 E CA 1.311 57.697 56.400 -0.023 0.000 0.809 39 E CB -0.206 29.481 29.700 -0.021 0.000 0.749 39 E HN 0.749 nan 8.360 nan 0.000 0.450 40 G N 0.830 109.622 108.800 -0.014 0.000 2.418 40 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 40 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 40 G C 1.492 176.386 174.900 -0.010 0.000 1.158 40 G CA 0.893 45.986 45.100 -0.011 0.000 0.771 40 G HN 0.362 nan 8.290 nan 0.000 0.545 41 E N 0.039 120.234 120.200 -0.009 0.000 2.085 41 E HA -0.136 4.214 4.350 0.000 0.000 0.194 41 E C 2.564 179.161 176.600 -0.006 0.000 0.994 41 E CA 1.336 57.732 56.400 -0.006 0.000 0.801 41 E CB -0.066 29.631 29.700 -0.004 0.000 0.743 41 E HN 0.295 nan 8.360 nan 0.000 0.453 42 V N 1.464 121.371 119.914 -0.011 0.000 2.453 42 V HA -0.186 3.934 4.120 0.000 0.000 0.247 42 V C 1.569 177.657 176.094 -0.011 0.000 1.048 42 V CA 1.913 64.207 62.300 -0.011 0.000 1.049 42 V CB -0.432 31.376 31.823 -0.024 0.000 0.672 42 V HN 0.218 nan 8.190 nan 0.000 0.457 43 D N 0.044 120.436 120.400 -0.014 0.000 2.269 43 D HA -0.065 4.575 4.640 0.000 0.000 0.208 43 D C 2.380 178.671 176.300 -0.014 0.000 0.963 43 D CA 1.143 55.134 54.000 -0.015 0.000 0.864 43 D CB -0.077 40.714 40.800 -0.015 0.000 0.936 43 D HN 0.379 nan 8.370 nan 0.000 0.505 44 S N -0.229 115.464 115.700 -0.011 0.000 2.345 44 S HA -0.130 4.340 4.470 0.000 0.000 0.220 44 S C 2.253 176.846 174.600 -0.012 0.000 1.031 44 S CA 0.842 59.036 58.200 -0.010 0.000 0.996 44 S CB -0.406 62.790 63.200 -0.007 0.000 0.882 44 S HN 0.401 nan 8.310 nan 0.000 0.445 45 C N 1.229 120.523 119.300 -0.009 0.000 2.446 45 C HA 0.104 4.564 4.460 0.000 0.000 0.277 45 C C 2.497 177.471 174.990 -0.026 0.000 1.275 45 C CA 0.042 59.054 59.018 -0.010 0.000 1.727 45 C CB -1.426 26.316 27.740 0.004 0.000 2.010 45 C HN 0.451 nan 8.230 nan 0.000 0.486 46 L N 2.215 123.423 121.223 -0.025 0.000 2.083 46 L HA -0.140 4.200 4.340 0.000 0.000 0.209 46 L C 2.882 179.725 176.870 -0.046 0.000 1.083 46 L CA 1.955 56.770 54.840 -0.043 0.000 0.752 46 L CB -0.649 41.395 42.059 -0.026 0.000 0.899 46 L HN 0.427 nan 8.230 nan 0.000 0.433 47 R N -1.231 119.250 120.500 -0.031 0.000 2.119 47 R HA -0.082 4.258 4.340 0.000 0.000 0.222 47 R C 1.570 177.852 176.300 -0.029 0.000 1.088 47 R CA 1.133 57.217 56.100 -0.028 0.000 0.984 47 R CB -0.624 29.664 30.300 -0.020 0.000 0.884 47 R HN 0.426 nan 8.270 nan 0.000 0.447 48 Q N 0.475 120.258 119.800 -0.028 0.000 2.282 48 Q HA 0.181 4.521 4.340 0.000 0.000 0.205 48 Q C 0.437 176.416 176.000 -0.035 0.000 0.915 48 Q CA 0.334 56.121 55.803 -0.026 0.000 0.949 48 Q CB 0.973 29.699 28.738 -0.019 0.000 1.035 48 Q HN 0.713 nan 8.270 nan 0.000 0.484 49 G N 1.588 110.358 108.800 -0.050 0.000 2.184 49 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 49 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 49 G C 0.133 174.984 174.900 -0.081 0.000 0.975 49 G CA 0.122 45.180 45.100 -0.070 0.000 0.642 49 G HN 0.407 nan 8.290 nan 0.000 0.536 50 N N 1.657 120.323 118.700 -0.057 0.000 3.103 50 N HA 0.202 4.942 4.740 0.000 0.000 0.305 50 N C 1.912 177.392 175.510 -0.049 0.000 1.232 50 N CA 0.269 53.295 53.050 -0.040 0.000 1.190 50 N CB 0.208 38.687 38.487 -0.013 0.000 1.461 50 N HN 0.254 nan 8.380 nan 0.000 0.538 51 M N 0.140 119.657 119.600 -0.138 0.000 2.082 51 M HA -0.143 4.337 4.480 0.000 0.000 0.258 51 M C 1.937 178.307 176.300 0.117 0.000 1.071 51 M CA 1.634 56.775 55.300 -0.266 0.000 1.103 51 M CB -1.799 30.293 32.600 -0.846 0.000 1.307 51 M HN 0.201 nan 8.290 nan 0.000 0.409 52 T N 1.278 115.949 114.554 0.195 0.000 2.760 52 T HA -0.128 4.222 4.350 0.000 0.000 0.269 52 T C 1.840 176.653 174.700 0.189 0.000 1.047 52 T CA 1.790 64.062 62.100 0.286 0.000 1.139 52 T CB -0.407 68.564 68.868 0.173 0.000 0.855 52 T HN 0.545 nan 8.240 nan 0.000 0.471 53 A N 0.852 123.740 122.820 0.113 0.000 1.970 53 A HA 0.372 4.692 4.320 0.000 0.000 0.216 53 A C 2.596 180.228 177.584 0.079 0.000 1.170 53 A CA 1.420 53.502 52.037 0.076 0.000 0.645 53 A CB -0.816 18.209 19.000 0.041 0.000 0.816 53 A HN 0.498 nan 8.150 nan 0.000 0.447 54 A N -0.082 122.798 122.820 0.099 0.000 1.855 54 A HA -0.004 4.316 4.320 0.000 0.000 0.215 54 A C 2.084 179.733 177.584 0.108 0.000 1.191 54 A CA 1.658 53.749 52.037 0.090 0.000 0.613 54 A CB -0.737 18.321 19.000 0.096 0.000 0.829 54 A HN 0.631 nan 8.150 nan 0.000 0.442 55 L N 0.227 121.574 121.223 0.207 0.000 1.963 55 L HA -0.293 4.047 4.340 0.000 0.000 0.220 55 L C 2.563 179.466 176.870 0.056 0.000 1.076 55 L CA 2.724 57.639 54.840 0.125 0.000 0.772 55 L CB -1.027 41.153 42.059 0.202 0.000 0.892 55 L HN 0.566 nan 8.230 nan 0.000 0.435 56 Q N -0.865 118.984 119.800 0.081 0.000 2.181 56 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 56 Q C 2.160 178.180 176.000 0.035 0.000 0.980 56 Q CA 1.614 57.451 55.803 0.056 0.000 0.862 56 Q CB -0.414 28.361 28.738 0.062 0.000 0.905 56 Q HN 0.724 nan 8.270 nan 0.000 0.429 57 A N 1.164 124.002 122.820 0.030 0.000 1.872 57 A HA 0.039 4.359 4.320 0.000 0.000 0.214 57 A C 2.295 179.874 177.584 -0.009 0.000 1.187 57 A CA 1.210 53.255 52.037 0.013 0.000 0.614 57 A CB -0.659 18.348 19.000 0.012 0.000 0.826 57 A HN 0.364 nan 8.150 nan 0.000 0.442 58 A N -0.766 122.036 122.820 -0.030 0.000 2.178 58 A HA 0.148 4.468 4.320 0.000 0.000 0.218 58 A C 1.639 179.155 177.584 -0.113 0.000 1.157 58 A CA 1.006 52.989 52.037 -0.089 0.000 0.689 58 A CB -0.443 18.479 19.000 -0.129 0.000 0.787 58 A HN 0.442 nan 8.150 nan 0.000 0.465 59 L N -1.084 120.115 121.223 -0.040 0.000 2.818 59 L HA 0.193 4.533 4.340 0.000 0.000 0.243 59 L C 0.598 177.506 176.870 0.063 0.000 1.185 59 L CA -0.139 54.721 54.840 0.034 0.000 0.988 59 L CB 0.090 42.187 42.059 0.064 0.000 1.292 59 L HN 0.160 nan 8.230 nan 0.000 0.519 60 K N 1.444 121.863 120.400 0.031 0.000 2.234 60 K HA 0.152 4.472 4.320 0.000 0.000 0.282 60 K C -0.167 176.456 176.600 0.039 0.000 1.039 60 K CA -0.391 55.916 56.287 0.033 0.000 0.928 60 K CB 0.486 32.998 32.500 0.019 0.000 1.039 60 K HN 0.085 nan 8.250 nan 0.000 0.470 61 N N 2.580 121.305 118.700 0.041 0.000 2.614 61 N HA -0.133 4.607 4.740 0.000 0.000 0.276 61 N C -2.729 172.816 175.510 0.057 0.000 1.119 61 N CA 0.285 53.358 53.050 0.039 0.000 0.742 61 N CB -0.881 37.622 38.487 0.026 0.000 0.900 61 N HN 0.453 nan 8.380 nan 0.000 0.549 62 P HA 0.190 nan 4.420 nan 0.000 0.275 62 P C -2.106 175.234 177.300 0.066 0.000 1.228 62 P CA -1.037 62.131 63.100 0.113 0.000 0.786 62 P CB 0.356 32.118 31.700 0.104 0.000 0.927 63 P HA 0.199 nan 4.420 nan 0.000 0.232 63 P C 0.293 177.606 177.300 0.021 0.000 1.738 63 P CA 0.422 63.549 63.100 0.044 0.000 0.948 63 P CB -0.636 31.097 31.700 0.055 0.000 1.943 64 I N -0.208 120.367 120.570 0.008 0.000 3.251 64 I HA -0.030 4.140 4.170 0.000 0.000 0.277 64 I C 1.108 177.222 176.117 -0.005 0.000 1.268 64 I CA 0.623 61.918 61.300 -0.009 0.000 1.449 64 I CB 0.024 38.014 38.000 -0.017 0.000 1.083 64 I HN 0.130 nan 8.210 nan 0.000 0.464 65 N N 0.431 119.132 118.700 0.001 0.000 2.200 65 N HA 0.071 4.811 4.740 0.000 0.000 0.224 65 N C 0.301 175.811 175.510 0.001 0.000 1.179 65 N CA 0.174 53.223 53.050 -0.000 0.000 0.877 65 N CB 0.793 39.280 38.487 0.000 0.000 1.072 65 N HN 0.226 nan 8.380 nan 0.000 0.519 66 T N -1.704 112.853 114.554 0.004 0.000 2.837 66 T HA 0.344 4.694 4.350 0.000 0.000 0.285 66 T C 1.022 175.724 174.700 0.003 0.000 0.984 66 T CA -0.552 61.550 62.100 0.005 0.000 1.049 66 T CB 2.274 71.148 68.868 0.010 0.000 0.947 66 T HN -0.254 nan 8.240 nan 0.000 0.472 67 K N 1.378 121.779 120.400 0.002 0.000 2.418 67 K HA 0.072 4.392 4.320 0.000 0.000 0.195 67 K C 1.118 177.720 176.600 0.004 0.000 1.035 67 K CA 0.152 56.440 56.287 0.001 0.000 1.003 67 K CB 0.134 32.633 32.500 -0.002 0.000 0.793 67 K HN 0.670 nan 8.250 nan 0.000 0.494 68 S N 1.707 117.411 115.700 0.006 0.000 2.448 68 S HA 0.045 4.515 4.470 0.000 0.000 0.279 68 S C 1.042 175.649 174.600 0.011 0.000 1.195 68 S CA -0.353 57.851 58.200 0.008 0.000 1.051 68 S CB 0.845 64.050 63.200 0.008 0.000 0.948 68 S HN 0.101 nan 8.310 nan 0.000 0.493 69 Q N 3.618 123.425 119.800 0.012 0.000 2.437 69 Q HA -0.053 4.287 4.340 0.000 0.000 0.210 69 Q C 2.000 178.010 176.000 0.018 0.000 0.972 69 Q CA 1.149 56.962 55.803 0.016 0.000 0.903 69 Q CB -0.187 28.560 28.738 0.015 0.000 0.967 69 Q HN 0.911 nan 8.270 nan 0.000 0.486 70 A N -0.126 122.702 122.820 0.014 0.000 1.874 70 A HA -0.080 4.240 4.320 0.000 0.000 0.214 70 A C 2.123 179.715 177.584 0.015 0.000 1.189 70 A CA 1.113 53.157 52.037 0.013 0.000 0.615 70 A CB -0.695 18.310 19.000 0.009 0.000 0.830 70 A HN 0.243 nan 8.150 nan 0.000 0.443 71 V N 0.152 120.075 119.914 0.015 0.000 2.594 71 V HA -0.222 3.898 4.120 0.000 0.000 0.253 71 V C 2.176 178.287 176.094 0.028 0.000 1.069 71 V CA 2.560 64.870 62.300 0.017 0.000 1.082 71 V CB -0.582 31.251 31.823 0.016 0.000 0.680 71 V HN 0.592 nan 8.190 nan 0.000 0.469 72 K N -0.462 119.959 120.400 0.034 0.000 2.021 72 K HA -0.092 4.228 4.320 0.000 0.000 0.205 72 K C 1.898 178.536 176.600 0.064 0.000 1.047 72 K CA 1.555 57.876 56.287 0.056 0.000 0.943 72 K CB -0.340 32.188 32.500 0.047 0.000 0.725 72 K HN 0.444 nan 8.250 nan 0.000 0.439 73 D N 0.656 121.082 120.400 0.043 0.000 2.221 73 D HA -0.162 4.478 4.640 0.000 0.000 0.204 73 D C 2.254 178.564 176.300 0.016 0.000 0.982 73 D CA 1.229 55.250 54.000 0.035 0.000 0.857 73 D CB -0.121 40.693 40.800 0.023 0.000 0.934 73 D HN 0.259 nan 8.370 nan 0.000 0.475 74 R N 1.236 121.743 120.500 0.011 0.000 2.062 74 R HA 0.113 4.453 4.340 0.000 0.000 0.231 74 R C 2.367 178.652 176.300 -0.025 0.000 1.136 74 R CA 1.715 57.811 56.100 -0.007 0.000 0.948 74 R CB -1.417 28.882 30.300 -0.003 0.000 0.845 74 R HN 0.276 nan 8.270 nan 0.000 0.430 75 A N 0.631 123.448 122.820 -0.006 0.000 1.933 75 A HA 0.113 4.433 4.320 0.000 0.000 0.218 75 A C 2.814 180.318 177.584 -0.135 0.000 1.175 75 A CA 1.708 53.721 52.037 -0.039 0.000 0.628 75 A CB -1.119 17.916 19.000 0.059 0.000 0.814 75 A HN 0.712 nan 8.150 nan 0.000 0.444 76 G N -0.780 108.005 108.800 -0.024 0.000 2.418 76 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 76 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 76 G C 1.827 176.647 174.900 -0.133 0.000 1.158 76 G CA 1.267 46.339 45.100 -0.047 0.000 0.771 76 G HN 0.486 nan 8.290 nan 0.000 0.545 77 S N 0.493 116.142 115.700 -0.086 0.000 2.356 77 S HA -0.052 4.418 4.470 0.000 0.000 0.223 77 S C 2.287 176.814 174.600 -0.121 0.000 1.032 77 S CA 0.920 59.069 58.200 -0.086 0.000 1.005 77 S CB -0.241 62.929 63.200 -0.051 0.000 0.867 77 S HN 0.378 nan 8.310 nan 0.000 0.449 78 I N 1.089 121.578 120.570 -0.134 0.000 2.163 78 I HA -0.170 4.000 4.170 0.000 0.000 0.243 78 I C 2.175 178.168 176.117 -0.208 0.000 1.085 78 I CA 1.036 62.251 61.300 -0.143 0.000 1.347 78 I CB -0.481 37.440 38.000 -0.131 0.000 1.044 78 I HN 0.164 nan 8.210 nan 0.000 0.408 79 V N 0.534 120.246 119.914 -0.336 0.000 2.307 79 V HA -0.251 3.869 4.120 0.000 0.000 0.245 79 V C 2.352 178.225 176.094 -0.368 0.000 1.045 79 V CA 1.432 63.464 62.300 -0.446 0.000 1.024 79 V CB -0.545 30.770 31.823 -0.846 0.000 0.651 79 V HN 0.350 nan 8.190 nan 0.000 0.449 80 L N 0.499 121.542 121.223 -0.300 0.000 2.131 80 L HA -0.167 4.173 4.340 0.000 0.000 0.210 80 L C 2.341 179.101 176.870 -0.182 0.000 1.092 80 L CA 2.062 56.757 54.840 -0.240 0.000 0.759 80 L CB -0.909 41.056 42.059 -0.158 0.000 0.903 80 L HN 0.287 nan 8.230 nan 0.000 0.435 81 K N -1.168 119.148 120.400 -0.141 0.000 2.026 81 K HA -0.130 4.190 4.320 0.000 0.000 0.208 81 K C 1.887 178.451 176.600 -0.060 0.000 1.048 81 K CA 1.834 58.072 56.287 -0.082 0.000 0.929 81 K CB -0.089 32.372 32.500 -0.066 0.000 0.713 81 K HN 0.279 nan 8.250 nan 0.000 0.439 82 V N 1.981 121.845 119.914 -0.084 0.000 2.295 82 V HA -0.266 3.854 4.120 0.000 0.000 0.246 82 V C 2.367 178.479 176.094 0.030 0.000 1.049 82 V CA 1.627 63.931 62.300 0.006 0.000 1.024 82 V CB -0.460 31.351 31.823 -0.021 0.000 0.648 82 V HN 0.337 nan 8.190 nan 0.000 0.447 83 L N -0.590 120.449 121.223 -0.308 0.000 2.042 83 L HA -0.221 4.119 4.340 0.000 0.000 0.210 83 L C 2.396 179.205 176.870 -0.101 0.000 1.076 83 L CA 1.837 56.293 54.840 -0.640 0.000 0.749 83 L CB -0.549 40.936 42.059 -0.957 0.000 0.893 83 L HN 0.302 nan 8.230 nan 0.000 0.432 84 I N -1.029 119.522 120.570 -0.032 0.000 2.353 84 I HA -0.206 3.964 4.170 0.000 0.000 0.248 84 I C 2.584 178.797 176.117 0.161 0.000 1.119 84 I CA 0.782 62.130 61.300 0.079 0.000 1.417 84 I CB -0.236 37.779 38.000 0.025 0.000 1.078 84 I HN 0.152 nan 8.210 nan 0.000 0.421 85 S N 0.678 116.467 115.700 0.148 0.000 2.387 85 S HA -0.126 4.344 4.470 0.000 0.000 0.230 85 S C 0.875 175.583 174.600 0.181 0.000 1.035 85 S CA 0.949 59.225 58.200 0.128 0.000 1.014 85 S CB -0.417 62.829 63.200 0.076 0.000 0.836 85 S HN 0.127 nan 8.310 nan 0.000 0.466 86 F N 1.726 121.769 119.950 0.155 0.000 2.646 86 F HA 0.163 4.690 4.527 0.000 0.000 0.321 86 F C 0.702 176.587 175.800 0.141 0.000 1.241 86 F CA 0.405 58.528 58.000 0.205 0.000 1.365 86 F CB 0.353 39.617 39.000 0.440 0.000 1.143 86 F HN -0.150 nan 8.300 nan 0.000 0.601 87 K N 0.542 121.114 120.400 0.287 0.000 2.323 87 K HA 0.523 4.843 4.320 0.000 0.000 0.259 87 K C 0.509 177.190 176.600 0.134 0.000 0.947 87 K CA -0.060 56.317 56.287 0.151 0.000 0.819 87 K CB 1.328 33.864 32.500 0.059 0.000 1.109 87 K HN 0.487 nan 8.250 nan 0.000 0.429 88 A N 2.916 125.785 122.820 0.083 0.000 1.957 88 A HA -0.315 4.005 4.320 0.000 0.000 0.224 88 A C 1.307 178.873 177.584 -0.029 0.000 1.287 88 A CA 2.267 54.310 52.037 0.010 0.000 0.682 88 A CB -0.496 18.512 19.000 0.012 0.000 0.833 88 A HN 0.792 nan 8.150 nan 0.000 0.482 89 N N -0.533 118.167 118.700 -0.000 0.000 2.521 89 N HA -0.025 4.715 4.740 0.000 0.000 0.188 89 N C 0.162 175.671 175.510 -0.001 0.000 1.146 89 N CA 1.229 54.271 53.050 -0.012 0.000 0.893 89 N CB -0.135 38.349 38.487 -0.004 0.000 0.975 89 N HN 0.584 nan 8.380 nan 0.000 0.451 90 D N -0.347 120.082 120.400 0.048 0.000 2.398 90 D HA 0.246 4.886 4.640 0.000 0.000 0.210 90 D C 1.788 178.177 176.300 0.148 0.000 1.094 90 D CA -0.137 53.934 54.000 0.118 0.000 0.839 90 D CB 0.592 41.480 40.800 0.147 0.000 0.963 90 D HN 0.140 nan 8.370 nan 0.000 0.506 91 I N 0.618 121.116 120.570 -0.118 0.000 2.163 91 I HA -0.199 3.971 4.170 0.000 0.000 0.240 91 I C 2.352 178.170 176.117 -0.497 0.000 1.081 91 I CA 1.079 61.981 61.300 -0.664 0.000 1.353 91 I CB -0.138 37.183 38.000 -1.131 0.000 1.054 91 I HN 0.033 nan 8.210 nan 0.000 0.407 92 E N 1.672 121.693 120.200 -0.299 0.000 2.097 92 E HA -0.323 4.027 4.350 0.000 0.000 0.196 92 E C 2.231 178.767 176.600 -0.108 0.000 1.000 92 E CA 1.724 58.010 56.400 -0.189 0.000 0.804 92 E CB -0.021 29.606 29.700 -0.122 0.000 0.740 92 E HN 0.316 nan 8.360 nan 0.000 0.454 93 K N -0.030 120.338 120.400 -0.054 0.000 2.026 93 K HA -0.181 4.139 4.320 0.000 0.000 0.208 93 K C 2.050 178.671 176.600 0.035 0.000 1.048 93 K CA 1.312 57.602 56.287 0.005 0.000 0.929 93 K CB -0.223 32.301 32.500 0.039 0.000 0.713 93 K HN 0.175 nan 8.250 nan 0.000 0.439 94 A N 0.734 123.593 122.820 0.066 0.000 1.858 94 A HA -0.110 4.210 4.320 0.000 0.000 0.216 94 A C 2.266 179.880 177.584 0.050 0.000 1.190 94 A CA 1.734 53.846 52.037 0.126 0.000 0.617 94 A CB -0.794 18.328 19.000 0.204 0.000 0.827 94 A HN 0.175 nan 8.150 nan 0.000 0.443 95 V N 0.266 120.150 119.914 -0.049 0.000 2.282 95 V HA -0.374 3.746 4.120 0.000 0.000 0.249 95 V C 2.603 178.699 176.094 0.004 0.000 1.057 95 V CA 2.390 64.681 62.300 -0.016 0.000 1.032 95 V CB -1.097 30.669 31.823 -0.095 0.000 0.645 95 V HN 0.657 nan 8.190 nan 0.000 0.447 96 Q N 0.297 120.091 119.800 -0.011 0.000 2.291 96 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 96 Q C 2.403 178.414 176.000 0.018 0.000 0.976 96 Q CA 1.690 57.493 55.803 0.000 0.000 0.875 96 Q CB -0.286 28.448 28.738 -0.006 0.000 0.927 96 Q HN 0.847 nan 8.270 nan 0.000 0.450 97 S N -0.030 115.690 115.700 0.033 0.000 2.428 97 S HA -0.017 4.453 4.470 0.000 0.000 0.230 97 S C 0.961 175.586 174.600 0.041 0.000 1.014 97 S CA 0.018 58.243 58.200 0.042 0.000 0.957 97 S CB -0.244 62.992 63.200 0.060 0.000 0.784 97 S HN 0.171 nan 8.310 nan 0.000 0.499 98 L N 3.044 124.294 121.223 0.045 0.000 2.452 98 L HA 0.276 4.616 4.340 0.000 0.000 0.267 98 L C 0.255 177.144 176.870 0.031 0.000 1.188 98 L CA -0.603 54.263 54.840 0.044 0.000 0.821 98 L CB 0.206 42.297 42.059 0.053 0.000 1.102 98 L HN 0.384 nan 8.230 nan 0.000 0.470 99 D N 1.671 122.088 120.400 0.029 0.000 2.283 99 D HA 0.085 4.725 4.640 0.000 0.000 0.248 99 D C 0.590 176.903 176.300 0.020 0.000 1.072 99 D CA -0.681 53.332 54.000 0.022 0.000 0.929 99 D CB 0.940 41.752 40.800 0.020 0.000 1.182 99 D HN 0.196 nan 8.370 nan 0.000 0.433 100 K N 0.921 121.330 120.400 0.015 0.000 2.163 100 K HA -0.198 4.122 4.320 0.000 0.000 0.210 100 K C 1.345 177.953 176.600 0.013 0.000 1.048 100 K CA 1.176 57.471 56.287 0.012 0.000 0.928 100 K CB -0.399 32.105 32.500 0.008 0.000 0.716 100 K HN 0.518 nan 8.250 nan 0.000 0.459 101 N N -0.075 118.633 118.700 0.014 0.000 2.244 101 N HA -0.098 4.642 4.740 0.000 0.000 0.183 101 N C 1.891 177.414 175.510 0.021 0.000 1.016 101 N CA 1.276 54.334 53.050 0.013 0.000 0.866 101 N CB -0.262 38.233 38.487 0.013 0.000 0.980 101 N HN 0.349 nan 8.380 nan 0.000 0.430 102 G N 1.237 110.055 108.800 0.030 0.000 2.421 102 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 102 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 102 G C 1.755 176.684 174.900 0.048 0.000 1.171 102 G CA 0.613 45.739 45.100 0.044 0.000 0.775 102 G HN 0.146 nan 8.290 nan 0.000 0.543 103 V N 1.451 121.388 119.914 0.039 0.000 2.324 103 V HA -0.203 3.917 4.120 0.000 0.000 0.250 103 V C 2.621 178.735 176.094 0.032 0.000 1.060 103 V CA 2.278 64.600 62.300 0.038 0.000 1.042 103 V CB -0.475 31.362 31.823 0.023 0.000 0.650 103 V HN 0.267 nan 8.190 nan 0.000 0.450 104 D N -0.251 120.161 120.400 0.020 0.000 2.092 104 D HA -0.174 4.466 4.640 0.000 0.000 0.193 104 D C 1.951 178.250 176.300 -0.002 0.000 0.994 104 D CA 1.288 55.292 54.000 0.007 0.000 0.828 104 D CB -0.416 40.381 40.800 -0.005 0.000 0.963 104 D HN 0.318 nan 8.370 nan 0.000 0.450 105 L N 0.555 121.779 121.223 0.002 0.000 2.083 105 L HA -0.105 4.235 4.340 0.000 0.000 0.209 105 L C 2.153 179.043 176.870 0.033 0.000 1.083 105 L CA 1.195 56.022 54.840 -0.021 0.000 0.752 105 L CB -0.768 41.314 42.059 0.039 0.000 0.899 105 L HN 0.051 nan 8.230 nan 0.000 0.433 106 L N -1.293 119.989 121.223 0.097 0.000 2.012 106 L HA -0.229 4.111 4.340 0.000 0.000 0.210 106 L C 2.384 179.309 176.870 0.092 0.000 1.073 106 L CA 1.881 56.795 54.840 0.124 0.000 0.748 106 L CB -0.588 41.529 42.059 0.096 0.000 0.891 106 L HN 0.240 nan 8.230 nan 0.000 0.431 107 M N -0.302 119.343 119.600 0.075 0.000 2.082 107 M HA -0.264 4.216 4.480 0.000 0.000 0.258 107 M C 2.291 178.706 176.300 0.193 0.000 1.069 107 M CA 1.864 57.247 55.300 0.138 0.000 1.102 107 M CB -0.972 31.714 32.600 0.143 0.000 1.336 107 M HN 0.314 nan 8.290 nan 0.000 0.404 108 K N -1.280 119.140 120.400 0.033 0.000 2.063 108 K HA -0.200 4.120 4.320 0.000 0.000 0.208 108 K C 1.991 178.549 176.600 -0.070 0.000 1.048 108 K CA 1.625 57.877 56.287 -0.058 0.000 0.928 108 K CB -0.349 31.999 32.500 -0.254 0.000 0.713 108 K HN 0.358 nan 8.250 nan 0.000 0.442 109 Y N 0.926 121.225 120.300 -0.001 0.000 2.163 109 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 109 Y C 2.251 178.064 175.900 -0.144 0.000 1.136 109 Y CA 0.737 58.794 58.100 -0.073 0.000 1.147 109 Y CB -0.100 38.288 38.460 -0.119 0.000 0.987 109 Y HN -0.025 nan 8.280 nan 0.000 0.509 110 I N -1.074 119.478 120.570 -0.031 0.000 2.248 110 I HA -0.380 3.790 4.170 0.000 0.000 0.248 110 I C 1.739 177.520 176.117 -0.561 0.000 1.107 110 I CA 1.680 62.787 61.300 -0.322 0.000 1.373 110 I CB -0.498 37.333 38.000 -0.282 0.000 1.055 110 I HN 0.277 nan 8.210 nan 0.000 0.418 111 Y N 0.637 120.835 120.300 -0.171 0.000 2.263 111 Y HA -0.184 4.366 4.550 0.000 0.000 0.292 111 Y C 2.640 178.560 175.900 0.033 0.000 1.130 111 Y CA 1.346 59.452 58.100 0.011 0.000 1.179 111 Y CB -0.194 38.334 38.460 0.114 0.000 0.998 111 Y HN 0.038 nan 8.280 nan 0.000 0.532 112 K N 0.025 120.503 120.400 0.130 0.000 2.057 112 K HA -0.133 4.187 4.320 0.000 0.000 0.207 112 K C 2.331 178.974 176.600 0.071 0.000 1.049 112 K CA 1.307 57.659 56.287 0.108 0.000 0.931 112 K CB -0.564 32.003 32.500 0.112 0.000 0.714 112 K HN 0.383 nan 8.250 nan 0.000 0.440 113 G N 0.353 109.139 108.800 -0.024 0.000 2.422 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 113 G C 1.314 176.234 174.900 0.034 0.000 1.146 113 G CA 0.540 45.604 45.100 -0.059 0.000 0.769 113 G HN 0.329 nan 8.290 nan 0.000 0.547 114 F N 0.906 120.861 119.950 0.009 0.000 2.307 114 F HA -0.067 4.460 4.527 0.000 0.000 0.301 114 F C 2.641 178.453 175.800 0.020 0.000 1.076 114 F CA 0.759 58.758 58.000 -0.003 0.000 1.383 114 F CB 0.135 39.123 39.000 -0.019 0.000 1.055 114 F HN 0.244 nan 8.300 nan 0.000 0.526 115 E N -0.682 119.649 120.200 0.218 0.000 2.482 115 E HA -0.021 4.329 4.350 0.000 0.000 0.196 115 E C 0.149 176.804 176.600 0.092 0.000 1.047 115 E CA 0.289 56.771 56.400 0.136 0.000 0.869 115 E CB 0.125 29.894 29.700 0.115 0.000 0.836 115 E HN 0.076 nan 8.360 nan 0.000 0.520 116 S N 1.759 117.513 115.700 0.089 0.000 2.204 116 S HA 0.247 4.717 4.470 0.000 0.000 0.147 116 S C -2.579 172.057 174.600 0.059 0.000 1.711 116 S CA -0.966 57.269 58.200 0.059 0.000 1.274 116 S CB 1.110 64.335 63.200 0.040 0.000 1.257 116 S HN 0.003 nan 8.310 nan 0.000 0.404 117 P HA 0.361 nan 4.420 nan 0.000 0.276 117 P C -0.682 176.642 177.300 0.040 0.000 1.243 117 P CA 0.055 63.191 63.100 0.061 0.000 0.768 117 P CB 0.699 32.432 31.700 0.056 0.000 0.856 118 S N 1.245 116.967 115.700 0.036 0.000 2.582 118 S HA 0.319 4.789 4.470 0.000 0.000 0.287 118 S C -0.936 173.678 174.600 0.024 0.000 1.146 118 S CA -0.913 57.302 58.200 0.025 0.000 0.941 118 S CB 0.675 63.887 63.200 0.020 0.000 1.115 118 S HN 0.454 nan 8.310 nan 0.000 0.458 119 D N 2.102 122.515 120.400 0.022 0.000 2.746 119 D HA -0.142 4.498 4.640 0.000 0.000 0.236 119 D C 0.029 176.346 176.300 0.029 0.000 1.129 119 D CA 1.278 55.292 54.000 0.022 0.000 0.691 119 D CB -1.639 39.172 40.800 0.019 0.000 1.077 119 D HN 0.873 nan 8.370 nan 0.000 0.432 120 N N -1.890 116.830 118.700 0.033 0.000 2.747 120 N HA -0.238 4.502 4.740 0.000 0.000 0.249 120 N C 1.238 176.780 175.510 0.053 0.000 1.107 120 N CA 1.237 54.312 53.050 0.042 0.000 0.707 120 N CB -1.464 37.046 38.487 0.038 0.000 1.054 120 N HN 0.614 nan 8.380 nan 0.000 0.555 121 S N -2.157 113.574 115.700 0.051 0.000 2.402 121 S HA -0.010 4.460 4.470 0.000 0.000 0.229 121 S C 1.857 176.506 174.600 0.081 0.000 1.021 121 S CA 1.177 59.407 58.200 0.051 0.000 0.974 121 S CB -0.016 63.201 63.200 0.028 0.000 0.800 121 S HN 0.288 nan 8.310 nan 0.000 0.484 122 S N 1.896 117.663 115.700 0.113 0.000 2.442 122 S HA 0.148 4.618 4.470 0.000 0.000 0.236 122 S C 2.176 176.881 174.600 0.175 0.000 1.007 122 S CA 0.824 59.141 58.200 0.195 0.000 0.965 122 S CB -0.606 62.692 63.200 0.163 0.000 0.773 122 S HN 0.766 nan 8.310 nan 0.000 0.504 123 A N 0.489 123.378 122.820 0.114 0.000 1.898 123 A HA -0.016 4.304 4.320 0.000 0.000 0.216 123 A C 2.295 179.956 177.584 0.127 0.000 1.181 123 A CA 1.492 53.590 52.037 0.101 0.000 0.620 123 A CB -0.805 18.239 19.000 0.072 0.000 0.819 123 A HN 0.398 nan 8.150 nan 0.000 0.442 124 V N -0.230 119.767 119.914 0.138 0.000 2.591 124 V HA -0.067 4.053 4.120 0.000 0.000 0.249 124 V C 2.185 178.435 176.094 0.259 0.000 1.053 124 V CA 1.590 64.009 62.300 0.198 0.000 1.068 124 V CB -0.340 31.600 31.823 0.195 0.000 0.689 124 V HN 0.541 nan 8.190 nan 0.000 0.462 125 L N -0.508 120.806 121.223 0.151 0.000 2.201 125 L HA -0.089 4.251 4.340 0.000 0.000 0.212 125 L C 2.322 179.291 176.870 0.164 0.000 1.105 125 L CA 1.273 56.138 54.840 0.042 0.000 0.775 125 L CB -0.291 41.645 42.059 -0.204 0.000 0.913 125 L HN 0.339 nan 8.230 nan 0.000 0.440 126 L N -1.110 120.276 121.223 0.272 0.000 2.313 126 L HA -0.108 4.232 4.340 0.000 0.000 0.214 126 L C 2.581 179.574 176.870 0.204 0.000 1.119 126 L CA 0.445 55.449 54.840 0.273 0.000 0.809 126 L CB -0.224 41.939 42.059 0.173 0.000 0.933 126 L HN 0.322 nan 8.230 nan 0.000 0.449 127 Q N -1.091 118.813 119.800 0.172 0.000 2.123 127 Q HA -0.140 4.200 4.340 0.000 0.000 0.196 127 Q C 2.007 178.032 176.000 0.042 0.000 0.958 127 Q CA 1.369 57.221 55.803 0.080 0.000 0.841 127 Q CB -0.275 28.485 28.738 0.037 0.000 0.915 127 Q HN 0.490 nan 8.270 nan 0.000 0.455 128 W N 0.946 122.240 121.300 -0.010 0.000 2.358 128 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 128 W C 2.382 178.882 176.519 -0.032 0.000 1.208 128 W CA 1.361 58.668 57.345 -0.063 0.000 1.274 128 W CB -0.665 28.721 29.460 -0.123 0.000 1.138 128 W HN 0.408 nan 8.180 nan 0.000 0.515 129 H N 0.784 119.936 119.070 0.135 0.000 2.353 129 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 129 H C 1.955 177.319 175.328 0.061 0.000 1.103 129 H CA 2.228 58.317 56.048 0.069 0.000 1.293 129 H CB -0.433 29.378 29.762 0.081 0.000 1.372 129 H HN 0.296 nan 8.280 nan 0.000 0.501 130 E N 0.296 120.625 120.200 0.215 0.000 2.118 130 E HA -0.191 4.159 4.350 0.000 0.000 0.195 130 E C 1.867 178.463 176.600 -0.007 0.000 0.992 130 E CA 1.254 57.726 56.400 0.120 0.000 0.804 130 E CB 0.145 29.896 29.700 0.086 0.000 0.741 130 E HN 0.226 nan 8.360 nan 0.000 0.458 131 K N 0.163 120.528 120.400 -0.058 0.000 2.137 131 K HA 0.104 4.424 4.320 0.000 0.000 0.202 131 K C 1.769 178.322 176.600 -0.079 0.000 1.052 131 K CA 1.033 57.256 56.287 -0.106 0.000 0.961 131 K CB -0.240 32.123 32.500 -0.228 0.000 0.741 131 K HN 0.197 nan 8.250 nan 0.000 0.452 132 A N 0.658 123.442 122.820 -0.059 0.000 1.898 132 A HA -0.118 4.202 4.320 0.000 0.000 0.216 132 A C 2.052 179.585 177.584 -0.086 0.000 1.181 132 A CA 1.291 53.301 52.037 -0.044 0.000 0.620 132 A CB -0.623 18.366 19.000 -0.019 0.000 0.819 132 A HN 0.247 nan 8.150 nan 0.000 0.442 133 L N -0.058 121.068 121.223 -0.162 0.000 2.012 133 L HA -0.088 4.252 4.340 0.000 0.000 0.210 133 L C 2.622 179.461 176.870 -0.051 0.000 1.073 133 L CA 2.331 57.090 54.840 -0.135 0.000 0.748 133 L CB -0.801 41.161 42.059 -0.161 0.000 0.891 133 L HN 0.329 nan 8.230 nan 0.000 0.431 134 A N -0.760 122.035 122.820 -0.041 0.000 1.972 134 A HA -0.041 4.279 4.320 0.000 0.000 0.219 134 A C 2.375 179.945 177.584 -0.023 0.000 1.169 134 A CA 1.735 53.757 52.037 -0.024 0.000 0.635 134 A CB -0.980 18.003 19.000 -0.027 0.000 0.810 134 A HN 0.595 nan 8.150 nan 0.000 0.446 135 A N -1.277 121.526 122.820 -0.028 0.000 1.935 135 A HA 0.339 4.659 4.320 0.000 0.000 0.214 135 A C 2.151 179.729 177.584 -0.011 0.000 1.178 135 A CA 1.488 53.514 52.037 -0.018 0.000 0.640 135 A CB -0.651 18.338 19.000 -0.017 0.000 0.825 135 A HN 0.721 nan 8.150 nan 0.000 0.447 136 G N -1.699 107.092 108.800 -0.014 0.000 2.939 136 G HA2 0.459 4.419 3.960 0.000 0.000 0.216 136 G HA3 0.459 4.419 3.960 0.000 0.000 0.216 136 G C 0.880 175.777 174.900 -0.004 0.000 1.125 136 G CA 0.595 45.691 45.100 -0.006 0.000 0.766 136 G HN 1.577 nan 8.290 nan 0.000 0.541 137 G N -0.792 108.004 108.800 -0.007 0.000 2.846 137 G HA2 -0.102 3.858 3.960 0.000 0.000 0.660 137 G HA3 -0.102 3.858 3.960 0.000 0.000 0.660 137 G C 0.929 175.835 174.900 0.010 0.000 1.464 137 G CA -0.042 45.060 45.100 0.003 0.000 0.891 137 G HN 0.963 nan 8.290 nan 0.000 0.552 138 V N 1.354 121.281 119.914 0.023 0.000 2.828 138 V HA 0.050 4.170 4.120 0.000 0.000 0.260 138 V C 2.675 178.784 176.094 0.025 0.000 1.101 138 V CA 3.222 65.545 62.300 0.038 0.000 1.123 138 V CB -0.906 30.942 31.823 0.041 0.000 0.704 138 V HN 1.939 nan 8.190 nan 0.000 0.493 139 G N -0.122 108.685 108.800 0.013 0.000 2.448 139 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 139 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 139 G C 1.758 176.659 174.900 0.002 0.000 1.127 139 G CA 1.203 46.306 45.100 0.005 0.000 0.766 139 G HN 0.759 nan 8.290 nan 0.000 0.552 140 S N 0.369 116.074 115.700 0.008 0.000 2.428 140 S HA 0.054 4.524 4.470 0.000 0.000 0.230 140 S C 2.247 176.856 174.600 0.015 0.000 1.014 140 S CA 0.702 58.907 58.200 0.009 0.000 0.957 140 S CB -0.232 62.974 63.200 0.011 0.000 0.784 140 S HN 0.371 nan 8.310 nan 0.000 0.499 141 I N 1.325 121.915 120.570 0.034 0.000 2.233 141 I HA -0.096 4.074 4.170 0.000 0.000 0.243 141 I C 2.449 178.532 176.117 -0.055 0.000 1.093 141 I CA 0.773 62.089 61.300 0.026 0.000 1.380 141 I CB -0.617 37.449 38.000 0.110 0.000 1.067 141 I HN 0.180 nan 8.210 nan 0.000 0.413 142 V N 1.150 121.048 119.914 -0.026 0.000 2.252 142 V HA -0.323 3.797 4.120 0.000 0.000 0.249 142 V C 2.466 178.527 176.094 -0.054 0.000 1.056 142 V CA 1.975 64.252 62.300 -0.039 0.000 1.022 142 V CB -0.774 31.036 31.823 -0.021 0.000 0.641 142 V HN 0.387 nan 8.190 nan 0.000 0.445 143 R N -0.726 119.749 120.500 -0.043 0.000 2.341 143 R HA -0.066 4.274 4.340 0.000 0.000 0.213 143 R C 1.934 178.193 176.300 -0.069 0.000 1.082 143 R CA 0.739 56.811 56.100 -0.046 0.000 1.017 143 R CB -0.232 30.050 30.300 -0.031 0.000 0.860 143 R HN 0.441 nan 8.270 nan 0.000 0.473 144 V N 0.635 120.487 119.914 -0.103 0.000 2.446 144 V HA -0.138 3.982 4.120 0.000 0.000 0.244 144 V C 2.066 178.069 176.094 -0.153 0.000 1.039 144 V CA 1.259 63.468 62.300 -0.152 0.000 1.045 144 V CB -0.157 31.492 31.823 -0.290 0.000 0.681 144 V HN 0.270 nan 8.190 nan 0.000 0.459 145 L N -0.504 120.629 121.223 -0.150 0.000 2.156 145 L HA -0.101 4.239 4.340 0.000 0.000 0.208 145 L C 2.463 179.288 176.870 -0.074 0.000 1.095 145 L CA 1.532 56.304 54.840 -0.114 0.000 0.770 145 L CB -0.960 41.039 42.059 -0.101 0.000 0.914 145 L HN 0.282 nan 8.230 nan 0.000 0.439 146 T N 0.012 114.527 114.554 -0.064 0.000 3.023 146 T HA 0.138 4.488 4.350 0.000 0.000 0.266 146 T C 1.038 175.716 174.700 -0.036 0.000 1.093 146 T CA 0.433 62.505 62.100 -0.046 0.000 1.129 146 T CB -0.141 68.703 68.868 -0.040 0.000 0.899 146 T HN 0.345 nan 8.240 nan 0.000 0.491 147 A N 1.623 124.417 122.820 -0.044 0.000 2.565 147 A HA 0.153 4.473 4.320 0.000 0.000 0.237 147 A C 1.291 178.865 177.584 -0.018 0.000 1.053 147 A CA 0.065 52.081 52.037 -0.034 0.000 0.755 147 A CB 0.275 19.244 19.000 -0.051 0.000 0.980 147 A HN 0.160 nan 8.150 nan 0.000 0.506 148 R N 0.802 121.302 120.500 -0.000 0.000 2.308 148 R HA 0.079 4.419 4.340 0.000 0.000 0.202 148 R C -0.272 176.034 176.300 0.010 0.000 0.898 148 R CA 0.810 56.923 56.100 0.022 0.000 1.046 148 R CB -0.029 30.305 30.300 0.057 0.000 1.026 148 R HN 0.853 nan 8.270 nan 0.000 0.512 149 K N -0.451 119.945 120.400 -0.006 0.000 2.615 149 K HA 0.388 4.708 4.320 0.000 0.000 0.249 149 K C -0.894 175.687 176.600 -0.031 0.000 0.977 149 K CA -0.540 55.739 56.287 -0.013 0.000 0.833 149 K CB 2.247 34.742 32.500 -0.009 0.000 1.208 149 K HN -0.238 nan 8.250 nan 0.000 0.443 150 T N 0.564 115.094 114.554 -0.040 0.000 2.831 150 T HA 0.510 4.860 4.350 0.000 0.000 0.287 150 T C -0.056 174.598 174.700 -0.076 0.000 1.070 150 T CA -0.398 61.660 62.100 -0.071 0.000 1.010 150 T CB 1.411 70.233 68.868 -0.076 0.000 1.264 150 T HN 0.541 nan 8.240 nan 0.000 0.532 151 V N 0.000 119.829 119.914 -0.141 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 151 V CB 0.000 31.593 31.823 -0.383 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556