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 3kx8_1_A DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFX VGLXEWACVR DATA SEQUENCE AXAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.200 176.300 -0.167 0.000 0.893 6 R CA 0.000 56.003 56.100 -0.161 0.000 0.921 6 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 7 V N 2.343 122.165 119.914 -0.153 0.000 2.540 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 7 V C 1.948 177.987 176.094 -0.093 0.000 1.024 7 V CA 2.269 64.479 62.300 -0.149 0.000 1.105 7 V CB 0.898 32.645 31.823 -0.126 0.000 0.938 7 V HN 2.287 nan 8.190 nan 0.000 0.482 8 G N 3.756 112.507 108.800 -0.082 0.000 2.213 8 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 8 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 8 G C 0.177 175.085 174.900 0.012 0.000 0.992 8 G CA 0.143 45.228 45.100 -0.026 0.000 0.632 8 G HN 0.711 nan 8.290 nan 0.000 0.511 9 E N 1.193 121.394 120.200 0.001 0.000 2.493 9 E HA 0.390 4.740 4.350 -0.000 0.000 0.255 9 E C 0.768 177.469 176.600 0.169 0.000 0.999 9 E CA 0.213 56.657 56.400 0.074 0.000 0.934 9 E CB 0.240 29.971 29.700 0.051 0.000 0.940 9 E HN 0.464 nan 8.360 nan 0.000 0.473 10 R N 2.871 123.483 120.500 0.186 0.000 2.664 10 R HA 0.530 4.870 4.340 -0.000 0.000 0.286 10 R C -1.094 175.382 176.300 0.294 0.000 0.967 10 R CA -0.756 55.476 56.100 0.219 0.000 0.933 10 R CB 1.231 31.605 30.300 0.123 0.000 1.146 10 R HN 0.396 nan 8.270 nan 0.000 0.468 11 F N -0.081 119.922 119.950 0.087 0.000 2.588 11 F HA 0.501 5.028 4.527 0.000 0.000 0.310 11 F C -1.245 174.530 175.800 -0.041 0.000 1.082 11 F CA -0.357 57.647 58.000 0.007 0.000 0.929 11 F CB 2.570 41.543 39.000 -0.044 0.000 1.254 11 F HN 0.319 nan 8.300 nan 0.000 0.455 12 T N 4.652 118.481 114.554 -1.209 0.000 2.928 12 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 12 T C -1.638 172.450 174.700 -1.019 0.000 1.000 12 T CA -0.499 61.106 62.100 -0.826 0.000 0.989 12 T CB 0.949 69.588 68.868 -0.381 0.000 1.005 12 T HN 0.761 nan 8.240 nan 0.000 0.442 13 H N 0.737 119.382 119.070 -0.708 0.000 2.851 13 H HA 0.655 5.211 4.556 -0.000 0.000 0.372 13 H C -1.632 173.536 175.328 -0.267 0.000 1.158 13 H CA -1.369 54.395 56.048 -0.475 0.000 1.159 13 H CB 1.305 30.813 29.762 -0.423 0.000 1.757 13 H HN 0.343 nan 8.280 nan 0.000 0.546 14 D N 1.961 122.237 120.400 -0.207 0.000 2.198 14 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 14 D C -0.993 175.204 176.300 -0.171 0.000 1.010 14 D CA -0.240 53.661 54.000 -0.166 0.000 0.880 14 D CB 2.209 42.935 40.800 -0.123 0.000 1.209 14 D HN 0.399 nan 8.370 nan 0.000 0.451 15 F N 1.337 121.103 119.950 -0.307 0.000 2.787 15 F HA 0.193 4.720 4.527 -0.000 0.000 0.340 15 F C -1.241 174.402 175.800 -0.262 0.000 1.232 15 F CA -0.738 57.080 58.000 -0.303 0.000 1.051 15 F CB 1.097 39.897 39.000 -0.335 0.000 1.330 15 F HN 0.027 nan 8.300 nan 0.000 0.522 16 V N 6.540 126.032 119.914 -0.703 0.000 2.479 16 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 16 V C 0.145 175.687 176.094 -0.920 0.000 1.031 16 V CA -0.398 61.531 62.300 -0.618 0.000 1.038 16 V CB 0.825 32.393 31.823 -0.425 0.000 0.981 16 V HN 0.512 nan 8.190 nan 0.000 0.478 17 V N 9.879 129.409 119.914 -0.639 0.000 2.425 17 V HA 0.124 4.244 4.120 -0.000 0.000 0.276 17 V C -1.553 174.277 176.094 -0.441 0.000 1.017 17 V CA -0.848 61.114 62.300 -0.564 0.000 1.062 17 V CB 0.484 32.024 31.823 -0.472 0.000 0.997 17 V HN 0.782 nan 8.190 nan 0.000 0.476 18 P HA 0.340 nan 4.420 nan 0.000 0.281 18 P C -2.294 174.775 177.300 -0.385 0.000 1.264 18 P CA -2.178 60.654 63.100 -0.448 0.000 0.824 18 P CB 0.687 31.986 31.700 -0.669 0.000 1.092 19 P HA -0.166 nan 4.420 nan 0.000 0.219 19 P C 1.144 178.256 177.300 -0.314 0.000 1.146 19 P CA 1.672 64.684 63.100 -0.147 0.000 0.808 19 P CB -0.647 31.030 31.700 -0.038 0.000 0.779 20 H N -1.729 117.070 119.070 -0.451 0.000 2.566 20 H HA 0.230 4.785 4.556 -0.000 0.000 0.280 20 H C 0.222 175.217 175.328 -0.556 0.000 1.042 20 H CA 0.201 55.730 56.048 -0.865 0.000 1.168 20 H CB -0.164 29.276 29.762 -0.536 0.000 1.340 20 H HN 0.004 nan 8.280 nan 0.000 0.597 21 K N 2.100 122.208 120.400 -0.486 0.000 2.726 21 K HA 0.127 4.447 4.320 -0.000 0.000 0.209 21 K C 0.444 177.117 176.600 0.122 0.000 1.082 21 K CA -0.030 55.936 56.287 -0.535 0.000 1.081 21 K CB 0.862 33.151 32.500 -0.353 0.000 0.830 21 K HN 0.449 nan 8.250 nan 0.000 0.470 22 T N -3.447 111.275 114.554 0.280 0.000 2.862 22 T HA 0.221 4.571 4.350 -0.000 0.000 0.276 22 T C 1.752 176.686 174.700 0.391 0.000 0.974 22 T CA -0.738 61.585 62.100 0.371 0.000 0.966 22 T CB 1.278 70.344 68.868 0.331 0.000 1.072 22 T HN -0.172 nan 8.240 nan 0.000 0.538 23 V N 1.611 121.636 119.914 0.185 0.000 2.278 23 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 23 V C 2.978 179.007 176.094 -0.110 0.000 1.062 23 V CA 2.532 64.778 62.300 -0.090 0.000 1.038 23 V CB -1.224 30.479 31.823 -0.201 0.000 0.646 23 V HN 0.992 nan 8.190 nan 0.000 0.447 24 R N -0.207 120.309 120.500 0.026 0.000 2.235 24 R HA -0.139 4.201 4.340 -0.000 0.000 0.213 24 R C 1.836 178.117 176.300 -0.031 0.000 1.059 24 R CA 1.793 57.894 56.100 0.002 0.000 0.997 24 R CB -0.525 29.763 30.300 -0.020 0.000 0.884 24 R HN 0.596 nan 8.270 nan 0.000 0.462 25 H N -0.104 119.081 119.070 0.192 0.000 2.544 25 H HA 0.053 4.609 4.556 -0.000 0.000 0.269 25 H C 1.576 177.061 175.328 0.261 0.000 0.970 25 H CA 0.674 56.867 56.048 0.240 0.000 1.219 25 H CB 0.387 30.314 29.762 0.276 0.000 1.421 25 H HN 0.078 nan 8.280 nan 0.000 0.555 26 L N -0.486 120.886 121.223 0.248 0.000 2.044 26 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 26 L C -0.226 176.489 176.870 -0.258 0.000 1.075 26 L CA 1.611 56.339 54.840 -0.187 0.000 0.747 26 L CB 0.083 41.868 42.059 -0.456 0.000 0.903 26 L HN 0.152 nan 8.230 nan 0.000 0.435 27 Y N -0.830 119.507 120.300 0.062 0.000 2.787 27 Y HA 0.328 4.878 4.550 -0.000 0.000 0.352 27 Y C -1.782 174.182 175.900 0.107 0.000 1.027 27 Y CA -2.019 56.150 58.100 0.115 0.000 1.219 27 Y CB 0.650 39.232 38.460 0.204 0.000 1.110 27 Y HN 0.066 nan 8.280 nan 0.000 0.614 28 P HA -0.199 nan 4.420 nan 0.000 0.219 28 P C 1.132 178.489 177.300 0.094 0.000 1.146 28 P CA 1.415 64.567 63.100 0.086 0.000 0.808 28 P CB 0.377 32.110 31.700 0.055 0.000 0.779 29 E N -0.502 119.774 120.200 0.125 0.000 2.516 29 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 29 E C 0.225 176.860 176.600 0.059 0.000 1.069 29 E CA 0.377 56.833 56.400 0.092 0.000 0.876 29 E CB -0.491 29.271 29.700 0.104 0.000 0.843 29 E HN 0.076 nan 8.360 nan 0.000 0.530 30 S N 1.796 117.539 115.700 0.072 0.000 2.461 30 S HA 0.318 4.788 4.470 -0.000 0.000 0.322 30 S C -1.969 172.613 174.600 -0.030 0.000 1.063 30 S CA -1.723 56.447 58.200 -0.051 0.000 1.120 30 S CB 1.512 64.603 63.200 -0.181 0.000 0.968 30 S HN -0.207 nan 8.310 nan 0.000 0.467 31 P HA -0.014 nan 4.420 nan 0.000 0.218 31 P C 0.796 178.090 177.300 -0.010 0.000 1.149 31 P CA 0.860 63.952 63.100 -0.014 0.000 0.817 31 P CB 0.192 31.878 31.700 -0.023 0.000 0.785 32 E N -1.536 118.602 120.200 -0.103 0.000 2.204 32 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 32 E C 1.279 177.890 176.600 0.018 0.000 0.989 32 E CA 1.011 57.352 56.400 -0.098 0.000 0.824 32 E CB -0.701 28.842 29.700 -0.262 0.000 0.756 32 E HN 0.256 nan 8.360 nan 0.000 0.477 33 F N -0.240 119.646 119.950 -0.107 0.000 2.754 33 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 33 F C 2.016 177.824 175.800 0.013 0.000 1.122 33 F CA -0.081 57.766 58.000 -0.255 0.000 1.400 33 F CB -0.731 38.065 39.000 -0.339 0.000 1.117 33 F HN -0.009 nan 8.300 nan 0.000 0.587 34 A N 0.623 123.573 122.820 0.216 0.000 1.978 34 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 34 A C 1.645 179.327 177.584 0.164 0.000 1.170 34 A CA 1.912 54.037 52.037 0.148 0.000 0.636 34 A CB -0.743 18.311 19.000 0.090 0.000 0.810 34 A HN 0.524 nan 8.150 nan 0.000 0.448 35 E N -1.832 118.501 120.200 0.222 0.000 2.685 35 E HA 0.307 4.656 4.350 -0.000 0.000 0.208 35 E C -0.797 175.954 176.600 0.251 0.000 0.996 35 E CA -0.820 55.694 56.400 0.190 0.000 1.054 35 E CB -0.113 29.660 29.700 0.121 0.000 1.075 35 E HN 0.311 nan 8.360 nan 0.000 0.460 36 F N 3.652 123.657 119.950 0.092 0.000 2.496 36 F HA 0.157 4.684 4.527 0.000 0.000 0.344 36 F C -1.386 174.445 175.800 0.052 0.000 1.155 36 F CA -2.049 55.996 58.000 0.075 0.000 1.302 36 F CB 0.206 39.249 39.000 0.071 0.000 1.159 36 F HN 0.042 nan 8.300 nan 0.000 0.595 37 P HA -0.042 nan 4.420 nan 0.000 0.268 37 P C -0.679 176.704 177.300 0.137 0.000 1.208 37 P CA -0.044 63.105 63.100 0.081 0.000 0.777 37 P CB 0.465 32.172 31.700 0.012 0.000 0.875 38 E N 1.323 121.592 120.200 0.115 0.000 1.999 38 E HA 0.180 4.530 4.350 -0.000 0.000 0.296 38 E C 0.077 176.756 176.600 0.131 0.000 1.187 38 E CA -0.087 56.394 56.400 0.136 0.000 1.229 38 E CB -0.294 29.475 29.700 0.115 0.000 1.131 38 E HN 0.251 nan 8.360 nan 0.000 0.478 39 V N -1.151 118.859 119.914 0.162 0.000 2.823 39 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 39 V C 0.046 176.307 176.094 0.279 0.000 1.072 39 V CA -1.388 61.020 62.300 0.181 0.000 0.937 39 V CB 1.533 33.432 31.823 0.127 0.000 1.013 39 V HN 0.174 nan 8.190 nan 0.000 0.430 40 F N 3.614 123.644 119.950 0.133 0.000 2.549 40 F HA 0.427 4.954 4.527 -0.000 0.000 0.400 40 F C 0.973 176.938 175.800 0.276 0.000 1.011 40 F CA 0.410 58.525 58.000 0.192 0.000 1.148 40 F CB -0.264 38.843 39.000 0.177 0.000 0.993 40 F HN 1.012 nan 8.300 nan 0.000 0.540 41 A N 5.213 128.077 122.820 0.074 0.000 2.425 41 A HA 0.268 4.587 4.320 -0.000 0.000 0.249 41 A C 1.351 178.824 177.584 -0.184 0.000 1.084 41 A CA 0.196 52.223 52.037 -0.016 0.000 0.781 41 A CB 0.106 19.077 19.000 -0.049 0.000 1.019 41 A HN 0.901 nan 8.150 nan 0.000 0.490 42 T N 2.551 117.094 114.554 -0.018 0.000 2.699 42 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 42 T C 2.047 176.611 174.700 -0.226 0.000 1.036 42 T CA 2.187 64.236 62.100 -0.084 0.000 1.147 42 T CB -0.470 68.460 68.868 0.103 0.000 0.862 42 T HN 0.936 nan 8.240 nan 0.000 0.446 43 G N 0.745 109.398 108.800 -0.245 0.000 2.432 43 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.219 43 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.219 43 G C 0.486 175.182 174.900 -0.340 0.000 1.135 43 G CA 0.245 45.169 45.100 -0.293 0.000 0.767 43 G HN 0.325 nan 8.290 nan 0.000 0.550 47 G N 0.621 109.383 108.800 -0.063 0.000 2.422 47 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 47 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 47 G C 0.834 175.791 174.900 0.095 0.000 1.146 47 G CA 0.854 45.950 45.100 -0.006 0.000 0.769 47 G HN 0.315 nan 8.290 nan 0.000 0.547 51 W N 2.964 124.195 121.300 -0.116 0.000 2.358 51 W HA 0.065 4.725 4.660 -0.000 0.000 0.303 51 W C 2.111 178.546 176.519 -0.139 0.000 1.208 51 W CA 2.318 59.635 57.345 -0.046 0.000 1.274 51 W CB -0.626 28.879 29.460 0.076 0.000 1.138 51 W HN 0.149 nan 8.180 nan 0.000 0.515 52 A N -0.329 122.377 122.820 -0.191 0.000 1.908 52 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 52 A C 2.173 179.549 177.584 -0.346 0.000 1.181 52 A CA 2.134 53.872 52.037 -0.499 0.000 0.627 52 A CB -1.419 17.304 19.000 -0.462 0.000 0.818 52 A HN 0.323 nan 8.150 nan 0.000 0.445 53 C N -1.493 117.538 119.300 -0.449 0.000 2.457 53 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 53 C C 2.730 177.432 174.990 -0.479 0.000 1.309 53 C CA 0.839 59.341 59.018 -0.860 0.000 1.735 53 C CB -1.151 26.016 27.740 -0.955 0.000 1.992 53 C HN 0.456 nan 8.230 nan 0.000 0.493 54 V N 0.936 120.736 119.914 -0.190 0.000 2.343 54 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 54 V C 2.592 178.636 176.094 -0.083 0.000 1.051 54 V CA 1.832 64.101 62.300 -0.052 0.000 1.036 54 V CB -0.627 31.226 31.823 0.050 0.000 0.654 54 V HN 0.507 nan 8.190 nan 0.000 0.451 55 R N 0.027 120.430 120.500 -0.161 0.000 2.075 55 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 55 R C 1.408 177.401 176.300 -0.512 0.000 1.126 55 R CA 0.934 56.847 56.100 -0.311 0.000 0.963 55 R CB -0.393 29.653 30.300 -0.424 0.000 0.858 55 R HN 0.534 nan 8.270 nan 0.000 0.435 59 P HA 0.071 nan 4.420 nan 0.000 0.237 59 P C 0.374 177.467 177.300 -0.345 0.000 1.178 59 P CA 1.005 63.951 63.100 -0.256 0.000 0.766 59 P CB -0.254 31.199 31.700 -0.411 0.000 0.876 60 Y N -1.448 118.858 120.300 0.010 0.000 2.458 60 Y HA 0.243 4.792 4.550 -0.000 0.000 0.256 60 Y C 1.065 176.975 175.900 0.016 0.000 1.159 60 Y CA -0.378 57.731 58.100 0.015 0.000 1.261 60 Y CB 0.007 38.482 38.460 0.024 0.000 1.119 60 Y HN -0.163 nan 8.280 nan 0.000 0.524 61 L N 1.162 122.462 121.223 0.127 0.000 2.334 61 L HA 0.242 4.582 4.340 -0.000 0.000 0.277 61 L C 0.288 177.190 176.870 0.052 0.000 1.075 61 L CA -0.728 54.164 54.840 0.087 0.000 0.804 61 L CB 0.831 42.933 42.059 0.071 0.000 1.174 61 L HN 0.056 nan 8.230 nan 0.000 0.438 62 E N 2.594 122.824 120.200 0.049 0.000 2.374 62 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 62 E C -2.212 174.412 176.600 0.039 0.000 1.101 62 E CA -1.830 54.592 56.400 0.035 0.000 0.907 62 E CB 0.224 29.941 29.700 0.029 0.000 1.014 62 E HN 0.280 nan 8.360 nan 0.000 0.427 63 P HA 0.035 nan 4.420 nan 0.000 0.266 63 P C 0.673 178.013 177.300 0.068 0.000 1.195 63 P CA 0.949 64.074 63.100 0.041 0.000 0.768 63 P CB 0.405 32.123 31.700 0.031 0.000 0.838 64 G N 1.235 110.086 108.800 0.084 0.000 2.199 64 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 64 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 64 G C 0.044 175.050 174.900 0.178 0.000 0.982 64 G CA -0.190 44.997 45.100 0.145 0.000 0.632 64 G HN 0.563 nan 8.290 nan 0.000 0.529 65 E N 0.151 120.421 120.200 0.116 0.000 2.242 65 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 65 E C 0.647 177.279 176.600 0.053 0.000 1.002 65 E CA 0.047 56.505 56.400 0.098 0.000 0.841 65 E CB 1.547 31.294 29.700 0.077 0.000 1.109 65 E HN 0.449 nan 8.360 nan 0.000 0.394 66 G N 0.399 109.216 108.800 0.027 0.000 2.975 66 G HA2 0.581 4.540 3.960 -0.000 0.000 0.291 66 G HA3 0.581 4.540 3.960 -0.000 0.000 0.291 66 G C -1.135 173.748 174.900 -0.029 0.000 1.334 66 G CA -0.469 44.626 45.100 -0.008 0.000 0.843 66 G HN 0.492 nan 8.290 nan 0.000 0.548 67 S N -1.468 114.200 115.700 -0.054 0.000 2.579 67 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 67 S C -1.311 173.222 174.600 -0.112 0.000 1.141 67 S CA -0.737 57.424 58.200 -0.064 0.000 0.843 67 S CB 1.676 64.880 63.200 0.006 0.000 1.122 67 S HN 0.634 nan 8.310 nan 0.000 0.468 68 L N 1.354 122.503 121.223 -0.123 0.000 2.354 68 L HA 0.729 5.069 4.340 -0.000 0.000 0.269 68 L C 0.790 177.646 176.870 -0.023 0.000 1.005 68 L CA -1.026 53.745 54.840 -0.116 0.000 0.819 68 L CB 1.967 43.897 42.059 -0.215 0.000 1.311 68 L HN 1.010 nan 8.230 nan 0.000 0.423 69 G N -0.481 108.349 108.800 0.050 0.000 2.378 69 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 69 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 69 G C 0.677 175.613 174.900 0.060 0.000 1.270 69 G CA 0.267 45.452 45.100 0.142 0.000 0.876 69 G HN 0.772 nan 8.290 nan 0.000 0.521 70 T N -1.435 113.118 114.554 -0.001 0.000 2.959 70 T HA 0.603 4.953 4.350 -0.000 0.000 0.254 70 T C 0.643 175.358 174.700 0.026 0.000 1.003 70 T CA 0.689 62.793 62.100 0.006 0.000 0.950 70 T CB 0.494 69.352 68.868 -0.018 0.000 1.090 70 T HN 1.429 nan 8.240 nan 0.000 0.503 71 A N 0.412 123.256 122.820 0.041 0.000 2.594 71 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 71 A C -2.123 175.573 177.584 0.185 0.000 1.061 71 A CA -0.801 51.284 52.037 0.079 0.000 0.689 71 A CB 1.401 20.425 19.000 0.039 0.000 1.280 71 A HN 0.411 nan 8.150 nan 0.000 0.406 72 I N 0.851 121.516 120.570 0.158 0.000 2.571 72 I HA 0.658 4.828 4.170 -0.000 0.000 0.289 72 I C -1.250 174.926 176.117 0.099 0.000 1.115 72 I CA -0.199 61.205 61.300 0.172 0.000 1.045 72 I CB 1.799 39.876 38.000 0.129 0.000 1.238 72 I HN 0.919 nan 8.210 nan 0.000 0.424 73 C N 8.895 128.253 119.300 0.097 0.000 2.949 73 C HA 0.835 5.295 4.460 -0.000 0.000 0.306 73 C C -1.000 174.030 174.990 0.067 0.000 1.045 73 C CA -0.197 58.864 59.018 0.071 0.000 1.414 73 C CB -0.534 27.245 27.740 0.065 0.000 1.854 73 C HN 0.714 nan 8.230 nan 0.000 0.487 74 V N 3.278 123.225 119.914 0.054 0.000 3.078 74 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 74 V C -0.008 176.119 176.094 0.056 0.000 1.138 74 V CA -0.272 62.057 62.300 0.049 0.000 1.007 74 V CB 1.614 33.452 31.823 0.025 0.000 1.045 74 V HN 0.737 nan 8.190 nan 0.000 0.432 75 T N -0.872 113.722 114.554 0.066 0.000 2.912 75 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 75 T C -0.454 174.329 174.700 0.137 0.000 0.989 75 T CA -0.281 61.874 62.100 0.092 0.000 0.995 75 T CB 1.185 70.102 68.868 0.082 0.000 1.077 75 T HN 1.140 nan 8.240 nan 0.000 0.531 76 H N 0.301 119.394 119.070 0.038 0.000 3.036 76 H HA 0.350 4.906 4.556 -0.000 0.000 0.295 76 H C 0.614 175.965 175.328 0.038 0.000 1.124 76 H CA -0.563 55.509 56.048 0.041 0.000 1.507 76 H CB 0.881 30.664 29.762 0.035 0.000 1.591 76 H HN 0.915 nan 8.280 nan 0.000 0.510 77 T N 0.872 115.541 114.554 0.193 0.000 3.022 77 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 77 T C 0.590 175.310 174.700 0.033 0.000 1.060 77 T CA 0.252 62.399 62.100 0.079 0.000 1.013 77 T CB 0.663 69.573 68.868 0.070 0.000 0.982 77 T HN 0.405 nan 8.240 nan 0.000 0.508 78 A N 0.394 123.242 122.820 0.046 0.000 2.587 78 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 78 A C -0.796 176.786 177.584 -0.004 0.000 1.087 78 A CA -0.713 51.325 52.037 0.002 0.000 0.692 78 A CB 1.139 20.139 19.000 0.000 0.000 1.291 78 A HN 0.673 nan 8.150 nan 0.000 0.407 79 A N 0.353 123.161 122.820 -0.020 0.000 2.303 79 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 79 A C -0.082 177.538 177.584 0.060 0.000 1.149 79 A CA -0.314 51.726 52.037 0.005 0.000 0.822 79 A CB 0.523 19.511 19.000 -0.019 0.000 1.131 79 A HN 0.942 nan 8.150 nan 0.000 0.493 80 T N 4.597 119.227 114.554 0.128 0.000 2.864 80 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 80 T C -2.747 172.007 174.700 0.090 0.000 1.011 80 T CA -0.886 61.273 62.100 0.097 0.000 0.975 80 T CB 1.419 70.355 68.868 0.113 0.000 0.962 80 T HN 0.578 nan 8.240 nan 0.000 0.448 81 P HA 0.322 nan 4.420 nan 0.000 0.274 81 P C -2.832 174.455 177.300 -0.021 0.000 1.246 81 P CA -1.800 61.315 63.100 0.024 0.000 0.795 81 P CB -0.399 31.305 31.700 0.006 0.000 1.006 82 P HA 0.124 nan 4.420 nan 0.000 0.269 82 P C 1.018 178.255 177.300 -0.105 0.000 1.209 82 P CA 1.091 64.136 63.100 -0.091 0.000 0.776 82 P CB -0.080 31.577 31.700 -0.073 0.000 0.876 83 G N 1.047 109.753 108.800 -0.157 0.000 2.284 83 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 83 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 83 G C -0.031 174.783 174.900 -0.144 0.000 1.009 83 G CA -0.433 44.583 45.100 -0.139 0.000 0.625 83 G HN 0.450 nan 8.290 nan 0.000 0.501 84 L N 1.873 123.010 121.223 -0.143 0.000 2.464 84 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 84 L C 0.615 177.373 176.870 -0.187 0.000 1.199 84 L CA 0.061 54.821 54.840 -0.134 0.000 0.818 84 L CB 0.786 42.783 42.059 -0.103 0.000 1.102 84 L HN 0.141 nan 8.230 nan 0.000 0.473 85 T N 1.644 116.111 114.554 -0.145 0.000 2.767 85 T HA 0.340 4.690 4.350 -0.000 0.000 0.288 85 T C -0.099 174.533 174.700 -0.113 0.000 0.963 85 T CA -0.428 61.578 62.100 -0.157 0.000 1.019 85 T CB 1.422 70.219 68.868 -0.119 0.000 0.923 85 T HN 0.196 nan 8.240 nan 0.000 0.468 86 V N 4.339 124.174 119.914 -0.130 0.000 2.383 86 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 86 V C 0.525 176.608 176.094 -0.017 0.000 1.036 86 V CA -0.568 61.695 62.300 -0.063 0.000 0.889 86 V CB 1.382 33.134 31.823 -0.117 0.000 0.985 86 V HN 0.939 nan 8.190 nan 0.000 0.459 87 T N 5.182 119.746 114.554 0.017 0.000 2.743 87 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 87 T C -0.155 174.566 174.700 0.036 0.000 0.972 87 T CA -0.211 61.891 62.100 0.002 0.000 0.967 87 T CB 1.186 70.044 68.868 -0.016 0.000 0.926 87 T HN 0.338 nan 8.240 nan 0.000 0.459 88 V N 4.589 124.528 119.914 0.042 0.000 2.439 88 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 88 V C 0.458 176.533 176.094 -0.032 0.000 1.039 88 V CA -0.556 61.772 62.300 0.045 0.000 0.913 88 V CB 1.657 33.536 31.823 0.094 0.000 0.983 88 V HN 0.919 nan 8.190 nan 0.000 0.460 89 T N 4.290 118.834 114.554 -0.017 0.000 2.797 89 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 89 T C -0.133 174.585 174.700 0.031 0.000 0.991 89 T CA -0.360 61.722 62.100 -0.030 0.000 0.979 89 T CB 1.592 70.456 68.868 -0.007 0.000 0.943 89 T HN 0.879 nan 8.240 nan 0.000 0.444 90 A N 2.807 125.663 122.820 0.061 0.000 2.319 90 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 90 A C -0.380 177.423 177.584 0.365 0.000 1.152 90 A CA -0.729 51.414 52.037 0.176 0.000 0.783 90 A CB 0.924 19.915 19.000 -0.014 0.000 1.184 90 A HN 0.811 nan 8.150 nan 0.000 0.474 91 E N 2.942 123.385 120.200 0.405 0.000 2.191 91 E HA 0.407 4.757 4.350 -0.000 0.000 0.263 91 E C -1.388 175.350 176.600 0.231 0.000 0.881 91 E CA -0.780 55.803 56.400 0.305 0.000 0.757 91 E CB 1.216 31.006 29.700 0.150 0.000 1.147 91 E HN 0.641 nan 8.360 nan 0.000 0.414 92 L N 5.162 126.365 121.223 -0.034 0.000 2.462 92 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 92 L C 0.740 177.430 176.870 -0.300 0.000 1.166 92 L CA 0.602 55.093 54.840 -0.582 0.000 0.880 92 L CB 0.309 41.895 42.059 -0.788 0.000 1.142 92 L HN 0.601 nan 8.230 nan 0.000 0.473 93 R N 2.163 122.483 120.500 -0.300 0.000 2.344 93 R HA 0.305 4.645 4.340 -0.000 0.000 0.209 93 R C -0.174 176.022 176.300 -0.175 0.000 0.886 93 R CA 0.461 56.462 56.100 -0.165 0.000 1.040 93 R CB 0.276 30.524 30.300 -0.087 0.000 1.114 93 R HN 0.692 nan 8.270 nan 0.000 0.547 94 S N -0.405 115.147 115.700 -0.248 0.000 2.556 94 S HA 0.373 4.843 4.470 -0.000 0.000 0.280 94 S C -1.666 172.786 174.600 -0.246 0.000 1.141 94 S CA -0.602 57.478 58.200 -0.200 0.000 0.883 94 S CB 1.682 64.798 63.200 -0.139 0.000 1.103 94 S HN -0.167 nan 8.310 nan 0.000 0.453 95 V N 2.529 122.328 119.914 -0.191 0.000 2.445 95 V HA 0.754 4.874 4.120 -0.000 0.000 0.283 95 V C 0.314 176.337 176.094 -0.118 0.000 1.014 95 V CA 0.085 62.279 62.300 -0.177 0.000 0.852 95 V CB 0.849 32.559 31.823 -0.189 0.000 1.021 95 V HN 1.078 nan 8.190 nan 0.000 0.435 96 E N 2.652 122.794 120.200 -0.097 0.000 2.674 96 E HA 0.603 4.953 4.350 -0.000 0.000 0.240 96 E C 1.176 177.744 176.600 -0.053 0.000 1.213 96 E CA 0.571 56.931 56.400 -0.067 0.000 1.357 96 E CB 0.627 30.293 29.700 -0.057 0.000 1.467 96 E HN 1.722 nan 8.360 nan 0.000 0.448 97 G N 0.227 108.995 108.800 -0.053 0.000 3.487 97 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.295 97 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.295 97 G C 1.653 176.532 174.900 -0.035 0.000 1.454 97 G CA 1.612 46.689 45.100 -0.038 0.000 1.039 97 G HN 1.622 nan 8.290 nan 0.000 0.624 98 R N 0.646 121.131 120.500 -0.026 0.000 2.280 98 R HA 0.732 5.072 4.340 -0.000 0.000 0.195 98 R C 1.636 177.921 176.300 -0.025 0.000 0.935 98 R CA 2.323 58.413 56.100 -0.017 0.000 1.033 98 R CB -0.741 29.556 30.300 -0.005 0.000 0.964 98 R HN 1.943 nan 8.270 nan 0.000 0.489 99 R N 0.620 121.096 120.500 -0.040 0.000 2.294 99 R HA 0.748 5.087 4.340 -0.000 0.000 0.319 99 R C -0.865 175.385 176.300 -0.083 0.000 0.984 99 R CA -0.556 55.515 56.100 -0.049 0.000 0.861 99 R CB 0.215 30.488 30.300 -0.045 0.000 1.104 99 R HN 0.278 nan 8.270 nan 0.000 0.451 100 L N 0.915 122.088 121.223 -0.083 0.000 2.346 100 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 100 L C 0.419 177.170 176.870 -0.199 0.000 1.006 100 L CA -0.629 54.102 54.840 -0.182 0.000 0.817 100 L CB 2.519 44.494 42.059 -0.141 0.000 1.272 100 L HN 0.653 nan 8.230 nan 0.000 0.421 101 S N 1.792 117.291 115.700 -0.335 0.000 2.552 101 S HA 0.668 5.138 4.470 -0.000 0.000 0.314 101 S C -1.698 172.719 174.600 -0.304 0.000 1.099 101 S CA -0.455 57.620 58.200 -0.207 0.000 1.070 101 S CB 0.420 63.545 63.200 -0.123 0.000 0.998 101 S HN 0.403 nan 8.310 nan 0.000 0.474 102 W N 3.412 124.705 121.300 -0.012 0.000 2.573 102 W HA 0.555 5.215 4.660 -0.000 0.000 0.326 102 W C 0.261 176.808 176.519 0.047 0.000 1.049 102 W CA -0.988 56.375 57.345 0.030 0.000 1.220 102 W CB 0.896 30.402 29.460 0.075 0.000 1.373 102 W HN 0.578 nan 8.180 nan 0.000 0.507 103 R N 2.736 123.390 120.500 0.256 0.000 2.267 103 R HA 0.490 4.830 4.340 -0.000 0.000 0.319 103 R C -0.775 175.659 176.300 0.223 0.000 1.067 103 R CA -0.290 55.926 56.100 0.193 0.000 0.936 103 R CB 0.372 30.744 30.300 0.119 0.000 1.006 103 R HN 0.434 nan 8.270 nan 0.000 0.452 104 V N 0.951 120.972 119.914 0.177 0.000 2.715 104 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 104 V C -0.430 175.720 176.094 0.093 0.000 1.054 104 V CA -0.779 61.600 62.300 0.130 0.000 0.928 104 V CB 1.796 33.684 31.823 0.109 0.000 1.007 104 V HN 0.727 nan 8.190 nan 0.000 0.437 105 S N 1.634 117.379 115.700 0.076 0.000 2.537 105 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 105 S C -0.768 173.877 174.600 0.075 0.000 1.142 105 S CA 0.174 58.418 58.200 0.074 0.000 0.870 105 S CB 1.724 64.968 63.200 0.074 0.000 1.112 105 S HN 2.019 nan 8.310 nan 0.000 0.466 106 A N 2.560 125.435 122.820 0.092 0.000 2.486 106 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 106 A C -1.430 176.243 177.584 0.148 0.000 1.048 106 A CA -0.461 51.642 52.037 0.110 0.000 0.696 106 A CB 1.371 20.433 19.000 0.103 0.000 1.278 106 A HN 0.975 nan 8.150 nan 0.000 0.405 107 H N 0.410 119.501 119.070 0.035 0.000 2.894 107 H HA 0.509 5.064 4.556 -0.000 0.000 0.367 107 H C -0.740 174.595 175.328 0.011 0.000 1.144 107 H CA -0.285 55.780 56.048 0.027 0.000 1.180 107 H CB 1.837 31.606 29.762 0.010 0.000 1.758 107 H HN 0.623 nan 8.280 nan 0.000 0.541 108 D N 2.493 122.851 120.400 -0.070 0.000 2.463 108 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 108 D C 1.416 177.745 176.300 0.048 0.000 1.174 108 D CA 0.358 54.352 54.000 -0.011 0.000 0.829 108 D CB 0.228 40.998 40.800 -0.051 0.000 0.993 108 D HN 0.921 nan 8.370 nan 0.000 0.497 109 G N -0.669 108.308 108.800 0.296 0.000 2.253 109 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 109 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 109 G C 0.922 175.928 174.900 0.176 0.000 0.998 109 G CA 0.453 45.698 45.100 0.241 0.000 0.621 109 G HN 0.378 nan 8.290 nan 0.000 0.524 110 V N -0.263 119.668 119.914 0.029 0.000 2.911 110 V HA 0.318 4.438 4.120 -0.000 0.000 0.237 110 V C 0.629 176.654 176.094 -0.116 0.000 1.156 110 V CA 1.418 63.714 62.300 -0.007 0.000 1.180 110 V CB 0.415 32.221 31.823 -0.029 0.000 0.932 110 V HN 0.349 nan 8.190 nan 0.000 0.483 111 D N -0.035 120.145 120.400 -0.366 0.000 2.601 111 D HA 0.335 4.975 4.640 -0.000 0.000 0.230 111 D C -0.723 175.085 176.300 -0.821 0.000 1.106 111 D CA -0.504 53.243 54.000 -0.421 0.000 0.873 111 D CB 1.982 42.677 40.800 -0.176 0.000 1.515 111 D HN 0.042 nan 8.370 nan 0.000 0.468 112 E N 1.183 121.117 120.200 -0.443 0.000 2.415 112 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 112 E C 0.949 177.515 176.600 -0.057 0.000 0.995 112 E CA 0.168 56.489 56.400 -0.132 0.000 0.915 112 E CB 1.080 30.817 29.700 0.061 0.000 0.951 112 E HN 0.474 nan 8.360 nan 0.000 0.449 113 I N -0.475 120.107 120.570 0.020 0.000 4.181 113 I HA 0.422 4.592 4.170 -0.000 0.000 0.331 113 I C 0.736 176.959 176.117 0.175 0.000 1.312 113 I CA -0.158 61.213 61.300 0.118 0.000 1.146 113 I CB 0.938 39.039 38.000 0.168 0.000 1.074 113 I HN 0.382 nan 8.210 nan 0.000 0.402 114 G N 0.825 109.689 108.800 0.107 0.000 2.361 114 G HA2 0.484 4.444 3.960 -0.000 0.000 0.299 114 G HA3 0.484 4.444 3.960 -0.000 0.000 0.299 114 G C -1.282 173.659 174.900 0.070 0.000 1.544 114 G CA 0.064 45.216 45.100 0.087 0.000 0.860 114 G HN 0.481 nan 8.290 nan 0.000 0.610 115 S N -1.079 114.660 115.700 0.065 0.000 2.611 115 S HA 1.022 5.492 4.470 -0.000 0.000 0.268 115 S C 0.158 174.797 174.600 0.066 0.000 1.156 115 S CA 0.350 58.590 58.200 0.066 0.000 0.817 115 S CB 1.652 64.895 63.200 0.070 0.000 1.122 115 S HN 2.771 nan 8.310 nan 0.000 0.466 116 G N 0.159 109.005 108.800 0.076 0.000 2.534 116 G HA2 0.433 4.393 3.960 -0.000 0.000 0.142 116 G HA3 0.433 4.393 3.960 -0.000 0.000 0.142 116 G C -1.302 173.661 174.900 0.104 0.000 1.178 116 G CA 0.093 45.241 45.100 0.079 0.000 1.037 116 G HN 1.175 nan 8.290 nan 0.000 0.474 117 T N 0.518 115.142 114.554 0.117 0.000 2.886 117 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 117 T C -1.334 173.495 174.700 0.215 0.000 1.012 117 T CA -0.391 61.799 62.100 0.150 0.000 0.982 117 T CB 1.494 70.422 68.868 0.101 0.000 1.018 117 T HN 0.730 nan 8.240 nan 0.000 0.451 118 H N 2.043 121.202 119.070 0.149 0.000 2.679 118 H HA 0.511 5.067 4.556 -0.000 0.000 0.360 118 H C -1.163 174.301 175.328 0.227 0.000 1.105 118 H CA -0.594 55.542 56.048 0.147 0.000 1.196 118 H CB 1.654 31.479 29.762 0.104 0.000 1.636 118 H HN 0.619 nan 8.280 nan 0.000 0.531 119 E N 3.618 123.548 120.200 -0.450 0.000 2.312 119 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 119 E C -0.717 175.637 176.600 -0.410 0.000 0.894 119 E CA -1.039 55.192 56.400 -0.281 0.000 0.773 119 E CB 2.936 32.575 29.700 -0.101 0.000 1.241 119 E HN 0.472 nan 8.360 nan 0.000 0.432 120 R N 0.462 120.871 120.500 -0.151 0.000 2.668 120 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 120 R C -1.493 174.793 176.300 -0.024 0.000 1.019 120 R CA -0.920 55.137 56.100 -0.073 0.000 0.894 120 R CB 2.273 32.598 30.300 0.042 0.000 1.228 120 R HN 0.534 nan 8.270 nan 0.000 0.460 121 A N 2.071 124.873 122.820 -0.029 0.000 2.343 121 A HA 0.537 4.857 4.320 -0.000 0.000 0.316 121 A C -0.408 177.159 177.584 -0.030 0.000 1.104 121 A CA -0.649 51.372 52.037 -0.027 0.000 0.768 121 A CB 1.453 20.435 19.000 -0.031 0.000 1.213 121 A HN 0.378 nan 8.150 nan 0.000 0.456 122 V N 3.809 123.718 119.914 -0.009 0.000 2.508 122 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 122 V C 0.293 176.382 176.094 -0.008 0.000 1.041 122 V CA 0.350 62.650 62.300 -0.001 0.000 1.016 122 V CB 0.149 31.984 31.823 0.020 0.000 0.984 122 V HN 0.712 nan 8.190 nan 0.000 0.478 123 I N 1.343 121.898 120.570 -0.026 0.000 2.693 123 I HA 0.540 4.710 4.170 -0.000 0.000 0.303 123 I C 0.044 176.213 176.117 0.087 0.000 1.025 123 I CA -0.820 60.477 61.300 -0.005 0.000 1.086 123 I CB 1.746 39.652 38.000 -0.156 0.000 1.268 123 I HN 0.638 nan 8.210 nan 0.000 0.440 124 H N 5.013 124.103 119.070 0.033 0.000 2.742 124 H HA 0.295 4.851 4.556 -0.000 0.000 0.302 124 H C 0.232 175.613 175.328 0.088 0.000 1.069 124 H CA -0.434 55.645 56.048 0.051 0.000 1.446 124 H CB 1.468 31.261 29.762 0.052 0.000 1.462 124 H HN 0.777 nan 8.280 nan 0.000 0.499 125 L N 3.680 124.828 121.223 -0.126 0.000 2.017 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 125 L C 2.328 179.088 176.870 -0.183 0.000 1.073 125 L CA 1.080 55.865 54.840 -0.091 0.000 0.745 125 L CB -0.265 41.775 42.059 -0.031 0.000 0.894 125 L HN 0.620 nan 8.230 nan 0.000 0.432 126 E N 0.361 120.268 120.200 -0.488 0.000 2.058 126 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 126 E C 2.125 178.579 176.600 -0.243 0.000 0.997 126 E CA 1.370 57.558 56.400 -0.353 0.000 0.801 126 E CB -0.067 29.436 29.700 -0.327 0.000 0.746 126 E HN 0.197 nan 8.360 nan 0.000 0.450 127 K N -1.151 119.060 120.400 -0.315 0.000 2.148 127 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 127 K C 1.926 178.546 176.600 0.034 0.000 1.050 127 K CA 0.809 57.086 56.287 -0.016 0.000 0.942 127 K CB -0.207 32.398 32.500 0.176 0.000 0.724 127 K HN 0.103 nan 8.250 nan 0.000 0.446 128 F N 1.581 121.478 119.950 -0.088 0.000 2.128 128 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 128 F C 1.673 177.446 175.800 -0.044 0.000 1.100 128 F CA 1.242 59.215 58.000 -0.045 0.000 1.260 128 F CB -0.203 38.776 39.000 -0.035 0.000 1.009 128 F HN 0.058 nan 8.300 nan 0.000 0.476 129 N N 0.933 119.588 118.700 -0.075 0.000 2.149 129 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 129 N C 1.993 177.392 175.510 -0.184 0.000 1.019 129 N CA 1.385 54.346 53.050 -0.148 0.000 0.857 129 N CB -0.704 37.764 38.487 -0.032 0.000 0.997 129 N HN 0.436 nan 8.380 nan 0.000 0.426 130 A N 1.104 123.842 122.820 -0.136 0.000 1.898 130 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 130 A C 2.226 179.726 177.584 -0.139 0.000 1.181 130 A CA 1.367 53.340 52.037 -0.106 0.000 0.620 130 A CB -0.289 18.674 19.000 -0.061 0.000 0.819 130 A HN 0.081 nan 8.150 nan 0.000 0.442 131 K N -0.530 119.753 120.400 -0.195 0.000 2.063 131 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 131 K C 1.901 178.344 176.600 -0.262 0.000 1.048 131 K CA 1.446 57.604 56.287 -0.214 0.000 0.928 131 K CB -0.625 31.734 32.500 -0.236 0.000 0.713 131 K HN 0.386 nan 8.250 nan 0.000 0.442 132 V N -0.118 119.561 119.914 -0.391 0.000 2.649 132 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 132 V C 1.836 177.827 176.094 -0.171 0.000 1.054 132 V CA 1.125 63.241 62.300 -0.305 0.000 1.073 132 V CB -0.186 31.400 31.823 -0.396 0.000 0.699 132 V HN 0.200 nan 8.190 nan 0.000 0.463 133 R N 0.665 121.074 120.500 -0.152 0.000 2.139 133 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 133 R C 2.166 178.420 176.300 -0.076 0.000 1.145 133 R CA 1.994 58.038 56.100 -0.094 0.000 0.976 133 R CB -0.229 30.023 30.300 -0.079 0.000 0.866 133 R HN 0.862 nan 8.270 nan 0.000 0.449 134 Q N 0.658 120.407 119.800 -0.085 0.000 2.204 134 Q HA 0.029 4.369 4.340 -0.000 0.000 0.209 134 Q C 0.310 176.275 176.000 -0.058 0.000 0.861 134 Q CA 0.123 55.889 55.803 -0.062 0.000 0.971 134 Q CB 0.524 29.228 28.738 -0.056 0.000 1.095 134 Q HN 0.262 nan 8.270 nan 0.000 0.486 135 K N -0.728 119.632 120.400 -0.067 0.000 2.533 135 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 135 K C -0.070 176.504 176.600 -0.043 0.000 1.096 135 K CA -0.272 55.985 56.287 -0.050 0.000 1.056 135 K CB 0.982 33.451 32.500 -0.051 0.000 0.890 135 K HN -0.015 nan 8.250 nan 0.000 0.552 136 T N 2.963 117.489 114.554 -0.046 0.000 2.780 136 T HA 0.295 4.645 4.350 -0.000 0.000 0.294 136 T C -1.433 173.252 174.700 -0.026 0.000 0.949 136 T CA -1.510 60.569 62.100 -0.036 0.000 1.074 136 T CB 0.545 69.389 68.868 -0.040 0.000 0.910 136 T HN 0.233 nan 8.240 nan 0.000 0.501 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.011 0.000 0.726