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_D 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 0.000 176.204 176.300 -0.160 0.000 0.893 6 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 6 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 7 V N 2.377 122.196 119.914 -0.159 0.000 2.644 7 V HA 0.411 4.531 4.120 0.000 0.000 0.305 7 V C 1.999 178.035 176.094 -0.098 0.000 1.053 7 V CA 2.342 64.549 62.300 -0.155 0.000 1.186 7 V CB 0.947 32.692 31.823 -0.130 0.000 0.895 7 V HN 2.305 nan 8.190 nan 0.000 0.490 8 G N 2.207 110.955 108.800 -0.087 0.000 2.213 8 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 8 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 8 G C 0.267 175.168 174.900 0.002 0.000 0.991 8 G CA 0.472 45.552 45.100 -0.032 0.000 0.629 8 G HN 1.327 nan 8.290 nan 0.000 0.517 9 E N 1.080 121.275 120.200 -0.008 0.000 2.465 9 E HA 0.559 4.909 4.350 0.000 0.000 0.260 9 E C 0.431 177.115 176.600 0.140 0.000 0.980 9 E CA 0.629 57.064 56.400 0.058 0.000 0.927 9 E CB 0.144 29.870 29.700 0.044 0.000 0.934 9 E HN 0.749 nan 8.360 nan 0.000 0.459 10 R N 0.614 121.214 120.500 0.166 0.000 2.589 10 R HA 0.724 5.064 4.340 0.000 0.000 0.293 10 R C -1.046 175.420 176.300 0.277 0.000 0.963 10 R CA -0.633 55.588 56.100 0.203 0.000 0.905 10 R CB 1.545 31.915 30.300 0.115 0.000 1.144 10 R HN 0.664 nan 8.270 nan 0.000 0.459 11 F N 0.604 120.625 119.950 0.118 0.000 2.556 11 F HA 0.452 4.979 4.527 0.000 0.000 0.314 11 F C -0.993 174.826 175.800 0.030 0.000 1.106 11 F CA -0.292 57.746 58.000 0.063 0.000 0.911 11 F CB 2.389 41.413 39.000 0.040 0.000 1.190 11 F HN 0.305 nan 8.300 nan 0.000 0.448 12 T N 3.550 117.591 114.554 -0.856 0.000 2.908 12 T HA 0.389 4.739 4.350 0.000 0.000 0.290 12 T C -2.019 172.211 174.700 -0.783 0.000 1.034 12 T CA -0.480 61.275 62.100 -0.576 0.000 1.010 12 T CB 1.206 69.893 68.868 -0.301 0.000 1.068 12 T HN 0.624 nan 8.240 nan 0.000 0.481 13 H N 1.524 120.296 119.070 -0.497 0.000 3.149 13 H HA 0.365 4.921 4.556 0.000 0.000 0.334 13 H C -1.478 173.717 175.328 -0.222 0.000 1.000 13 H CA -0.648 55.169 56.048 -0.386 0.000 1.415 13 H CB 0.813 30.407 29.762 -0.280 0.000 1.819 13 H HN 0.471 nan 8.280 nan 0.000 0.486 14 D N 4.145 124.329 120.400 -0.360 0.000 2.198 14 D HA 0.306 4.946 4.640 0.000 0.000 0.247 14 D C -0.857 175.287 176.300 -0.259 0.000 1.010 14 D CA -0.260 53.583 54.000 -0.262 0.000 0.880 14 D CB 2.187 42.880 40.800 -0.178 0.000 1.209 14 D HN 0.312 nan 8.370 nan 0.000 0.451 15 F N 1.339 121.080 119.950 -0.348 0.000 2.787 15 F HA 0.182 4.709 4.527 0.000 0.000 0.340 15 F C -1.311 174.332 175.800 -0.263 0.000 1.232 15 F CA -0.729 57.085 58.000 -0.310 0.000 1.051 15 F CB 1.123 39.931 39.000 -0.318 0.000 1.330 15 F HN 0.036 nan 8.300 nan 0.000 0.522 16 V N 6.581 126.045 119.914 -0.750 0.000 2.470 16 V HA 0.145 4.265 4.120 0.000 0.000 0.276 16 V C 0.003 175.529 176.094 -0.946 0.000 1.040 16 V CA -0.394 61.518 62.300 -0.646 0.000 1.008 16 V CB 1.011 32.570 31.823 -0.439 0.000 0.990 16 V HN 0.516 nan 8.190 nan 0.000 0.477 17 V N 9.866 129.401 119.914 -0.631 0.000 2.446 17 V HA 0.162 4.282 4.120 0.000 0.000 0.276 17 V C -1.623 174.226 176.094 -0.408 0.000 1.030 17 V CA -0.963 61.021 62.300 -0.528 0.000 1.033 17 V CB 0.609 32.162 31.823 -0.450 0.000 0.993 17 V HN 0.771 nan 8.190 nan 0.000 0.477 18 P HA 0.352 nan 4.420 nan 0.000 0.281 18 P C -2.403 174.696 177.300 -0.335 0.000 1.264 18 P CA -2.252 60.618 63.100 -0.384 0.000 0.824 18 P CB 0.950 32.320 31.700 -0.550 0.000 1.092 19 P HA -0.152 nan 4.420 nan 0.000 0.221 19 P C 1.086 178.222 177.300 -0.273 0.000 1.145 19 P CA 1.569 64.602 63.100 -0.111 0.000 0.795 19 P CB -0.542 31.152 31.700 -0.010 0.000 0.775 20 H N -2.205 116.595 119.070 -0.449 0.000 2.524 20 H HA 0.258 4.814 4.556 0.000 0.000 0.280 20 H C 0.408 175.416 175.328 -0.534 0.000 1.018 20 H CA 0.179 55.700 56.048 -0.878 0.000 1.165 20 H CB -0.058 29.365 29.762 -0.565 0.000 1.411 20 H HN 0.005 nan 8.280 nan 0.000 0.569 21 K N 2.038 122.117 120.400 -0.536 0.000 2.593 21 K HA 0.114 4.434 4.320 0.000 0.000 0.208 21 K C 0.524 177.138 176.600 0.023 0.000 1.051 21 K CA 0.046 55.944 56.287 -0.650 0.000 1.111 21 K CB 0.850 33.070 32.500 -0.467 0.000 0.849 21 K HN 0.456 nan 8.250 nan 0.000 0.479 22 T N -3.243 111.444 114.554 0.222 0.000 2.847 22 T HA 0.203 4.553 4.350 0.000 0.000 0.279 22 T C 1.770 176.679 174.700 0.348 0.000 0.984 22 T CA -0.735 61.564 62.100 0.332 0.000 0.988 22 T CB 1.294 70.349 68.868 0.313 0.000 1.040 22 T HN -0.185 nan 8.240 nan 0.000 0.528 23 V N 1.948 121.961 119.914 0.165 0.000 2.278 23 V HA -0.279 3.841 4.120 0.000 0.000 0.251 23 V C 2.949 178.981 176.094 -0.103 0.000 1.062 23 V CA 2.628 64.866 62.300 -0.103 0.000 1.038 23 V CB -1.254 30.418 31.823 -0.252 0.000 0.646 23 V HN 0.995 nan 8.190 nan 0.000 0.447 24 R N -0.289 120.226 120.500 0.025 0.000 2.237 24 R HA -0.141 4.199 4.340 0.000 0.000 0.219 24 R C 1.836 178.114 176.300 -0.036 0.000 1.080 24 R CA 1.908 58.012 56.100 0.007 0.000 0.995 24 R CB -0.646 29.637 30.300 -0.029 0.000 0.875 24 R HN 0.607 nan 8.270 nan 0.000 0.462 25 H N -0.516 118.663 119.070 0.183 0.000 2.562 25 H HA 0.099 4.655 4.556 0.000 0.000 0.267 25 H C 1.494 176.968 175.328 0.243 0.000 0.959 25 H CA 0.455 56.639 56.048 0.226 0.000 1.204 25 H CB 0.352 30.267 29.762 0.255 0.000 1.430 25 H HN 0.042 nan 8.280 nan 0.000 0.545 26 L N -0.281 121.098 121.223 0.260 0.000 2.017 26 L HA -0.115 4.225 4.340 0.000 0.000 0.208 26 L C -0.223 176.488 176.870 -0.265 0.000 1.073 26 L CA 1.744 56.492 54.840 -0.154 0.000 0.745 26 L CB -0.013 41.833 42.059 -0.355 0.000 0.894 26 L HN 0.186 nan 8.230 nan 0.000 0.432 27 Y N -1.178 119.164 120.300 0.071 0.000 2.681 27 Y HA 0.321 4.871 4.550 0.000 0.000 0.347 27 Y C -1.786 174.179 175.900 0.109 0.000 1.029 27 Y CA -1.919 56.250 58.100 0.114 0.000 1.279 27 Y CB 0.790 39.365 38.460 0.192 0.000 1.096 27 Y HN 0.055 nan 8.280 nan 0.000 0.580 28 P HA -0.115 nan 4.420 nan 0.000 0.225 28 P C 0.786 178.148 177.300 0.103 0.000 1.148 28 P CA 1.237 64.393 63.100 0.093 0.000 0.779 28 P CB 0.451 32.187 31.700 0.059 0.000 0.780 29 E N -0.894 119.393 120.200 0.144 0.000 2.338 29 E HA -0.054 4.296 4.350 0.000 0.000 0.197 29 E C 0.722 177.365 176.600 0.070 0.000 1.007 29 E CA 0.592 57.061 56.400 0.115 0.000 0.849 29 E CB -0.386 29.413 29.700 0.166 0.000 0.774 29 E HN 0.045 nan 8.360 nan 0.000 0.506 30 S N 0.541 116.295 115.700 0.090 0.000 2.404 30 S HA 0.184 4.654 4.470 0.000 0.000 0.309 30 S C -1.976 172.619 174.600 -0.009 0.000 1.076 30 S CA -1.912 56.270 58.200 -0.030 0.000 1.095 30 S CB 0.672 63.791 63.200 -0.135 0.000 0.972 30 S HN -0.171 nan 8.310 nan 0.000 0.484 31 P HA -0.072 nan 4.420 nan 0.000 0.216 31 P C 0.891 178.198 177.300 0.012 0.000 1.150 31 P CA 1.014 64.115 63.100 0.001 0.000 0.837 31 P CB 0.176 31.868 31.700 -0.014 0.000 0.786 32 E N -1.289 118.867 120.200 -0.073 0.000 2.160 32 E HA -0.132 4.218 4.350 0.000 0.000 0.195 32 E C 1.661 178.336 176.600 0.126 0.000 0.991 32 E CA 1.150 57.517 56.400 -0.055 0.000 0.810 32 E CB -0.873 28.690 29.700 -0.229 0.000 0.742 32 E HN 0.388 nan 8.360 nan 0.000 0.466 33 F N -0.475 119.486 119.950 0.019 0.000 2.664 33 F HA 0.187 4.714 4.527 0.000 0.000 0.296 33 F C 2.165 178.022 175.800 0.095 0.000 1.125 33 F CA -0.140 57.825 58.000 -0.059 0.000 1.444 33 F CB 0.165 39.033 39.000 -0.220 0.000 1.114 33 F HN 0.042 nan 8.300 nan 0.000 0.576 34 A N 0.631 123.604 122.820 0.256 0.000 2.024 34 A HA -0.173 4.147 4.320 0.000 0.000 0.220 34 A C 1.572 179.255 177.584 0.164 0.000 1.164 34 A CA 2.145 54.278 52.037 0.160 0.000 0.643 34 A CB -0.892 18.168 19.000 0.099 0.000 0.806 34 A HN 0.400 nan 8.150 nan 0.000 0.451 35 E N -1.319 119.015 120.200 0.223 0.000 3.157 35 E HA 0.527 4.877 4.350 0.000 0.000 0.203 35 E C -0.239 176.505 176.600 0.240 0.000 0.982 35 E CA -0.869 55.641 56.400 0.184 0.000 1.217 35 E CB -0.504 29.264 29.700 0.113 0.000 1.123 35 E HN 0.367 nan 8.360 nan 0.000 0.457 36 F N 1.040 121.050 119.950 0.101 0.000 2.490 36 F HA 0.405 4.932 4.527 0.000 0.000 0.336 36 F C -1.599 174.235 175.800 0.055 0.000 1.178 36 F CA -1.867 56.182 58.000 0.082 0.000 1.301 36 F CB 0.858 39.900 39.000 0.070 0.000 1.175 36 F HN 0.035 nan 8.300 nan 0.000 0.593 37 P HA -0.043 nan 4.420 nan 0.000 0.266 37 P C -0.706 176.686 177.300 0.154 0.000 1.193 37 P CA 0.109 63.268 63.100 0.099 0.000 0.770 37 P CB 0.365 32.089 31.700 0.040 0.000 0.836 38 E N 1.815 122.089 120.200 0.124 0.000 1.858 38 E HA 0.127 4.477 4.350 0.000 0.000 0.278 38 E C 0.018 176.699 176.600 0.136 0.000 1.172 38 E CA 0.133 56.617 56.400 0.140 0.000 1.127 38 E CB -0.400 29.371 29.700 0.117 0.000 1.084 38 E HN 0.210 nan 8.360 nan 0.000 0.455 39 V N -1.110 118.903 119.914 0.166 0.000 3.001 39 V HA 0.454 4.574 4.120 0.000 0.000 0.314 39 V C -0.024 176.234 176.094 0.273 0.000 1.099 39 V CA -1.380 61.029 62.300 0.183 0.000 0.989 39 V CB 1.569 33.474 31.823 0.137 0.000 1.040 39 V HN 0.176 nan 8.190 nan 0.000 0.434 40 F N 3.241 123.267 119.950 0.127 0.000 2.571 40 F HA 0.530 5.057 4.527 0.000 0.000 0.390 40 F C 0.912 176.870 175.800 0.264 0.000 1.043 40 F CA 0.072 58.181 58.000 0.180 0.000 1.164 40 F CB -0.264 38.840 39.000 0.174 0.000 1.049 40 F HN 0.987 nan 8.300 nan 0.000 0.552 41 A N 5.096 127.958 122.820 0.070 0.000 2.425 41 A HA 0.266 4.586 4.320 0.000 0.000 0.249 41 A C 1.349 178.819 177.584 -0.190 0.000 1.084 41 A CA 0.200 52.224 52.037 -0.022 0.000 0.781 41 A CB 0.094 19.081 19.000 -0.021 0.000 1.019 41 A HN 0.891 nan 8.150 nan 0.000 0.490 42 T N 2.511 117.039 114.554 -0.044 0.000 2.699 42 T HA -0.155 4.195 4.350 0.000 0.000 0.268 42 T C 2.062 176.611 174.700 -0.251 0.000 1.036 42 T CA 2.141 64.181 62.100 -0.099 0.000 1.147 42 T CB -0.483 68.438 68.868 0.089 0.000 0.862 42 T HN 0.941 nan 8.240 nan 0.000 0.446 43 G N 0.766 109.406 108.800 -0.267 0.000 2.450 43 G HA2 -0.048 3.912 3.960 0.000 0.000 0.220 43 G HA3 -0.048 3.912 3.960 0.000 0.000 0.220 43 G C 0.483 175.142 174.900 -0.401 0.000 1.130 43 G CA 0.312 45.215 45.100 -0.328 0.000 0.760 43 G HN 0.327 nan 8.290 nan 0.000 0.557 47 G N 0.611 109.353 108.800 -0.096 0.000 2.432 47 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 47 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 47 G C 0.658 175.603 174.900 0.075 0.000 1.135 47 G CA 1.386 46.467 45.100 -0.032 0.000 0.767 47 G HN 0.292 nan 8.290 nan 0.000 0.550 51 W N 3.096 124.287 121.300 -0.181 0.000 2.358 51 W HA 0.009 4.669 4.660 0.000 0.000 0.303 51 W C 2.157 178.464 176.519 -0.353 0.000 1.208 51 W CA 2.473 59.708 57.345 -0.182 0.000 1.274 51 W CB -0.735 28.691 29.460 -0.056 0.000 1.138 51 W HN 0.148 nan 8.180 nan 0.000 0.515 52 A N -0.043 122.574 122.820 -0.338 0.000 1.892 52 A HA -0.289 4.031 4.320 0.000 0.000 0.218 52 A C 2.187 179.523 177.584 -0.414 0.000 1.188 52 A CA 2.438 54.204 52.037 -0.451 0.000 0.631 52 A CB -1.486 17.418 19.000 -0.160 0.000 0.822 52 A HN 0.361 nan 8.150 nan 0.000 0.447 53 C N -1.532 117.468 119.300 -0.500 0.000 2.440 53 C HA -0.012 4.448 4.460 0.000 0.000 0.278 53 C C 2.716 177.363 174.990 -0.572 0.000 1.295 53 C CA 0.789 59.245 59.018 -0.937 0.000 1.738 53 C CB -1.282 25.799 27.740 -1.098 0.000 1.987 53 C HN 0.456 nan 8.230 nan 0.000 0.492 54 V N 1.007 120.753 119.914 -0.281 0.000 2.343 54 V HA -0.231 3.889 4.120 0.000 0.000 0.247 54 V C 2.624 178.616 176.094 -0.171 0.000 1.051 54 V CA 1.908 64.128 62.300 -0.133 0.000 1.036 54 V CB -0.607 31.207 31.823 -0.015 0.000 0.654 54 V HN 0.518 nan 8.190 nan 0.000 0.451 55 R N -0.032 120.297 120.500 -0.284 0.000 2.075 55 R HA 0.062 4.402 4.340 0.000 0.000 0.232 55 R C 1.411 177.337 176.300 -0.624 0.000 1.126 55 R CA 0.865 56.713 56.100 -0.420 0.000 0.963 55 R CB -0.413 29.568 30.300 -0.532 0.000 0.858 55 R HN 0.535 nan 8.270 nan 0.000 0.435 59 P HA -0.009 nan 4.420 nan 0.000 0.228 59 P C 0.522 177.602 177.300 -0.367 0.000 1.151 59 P CA 1.148 64.077 63.100 -0.286 0.000 0.770 59 P CB -0.238 31.180 31.700 -0.469 0.000 0.786 60 Y N -1.671 118.627 120.300 -0.003 0.000 2.449 60 Y HA 0.238 4.788 4.550 0.000 0.000 0.254 60 Y C 1.145 177.043 175.900 -0.003 0.000 1.140 60 Y CA -0.406 57.694 58.100 0.001 0.000 1.272 60 Y CB -0.095 38.370 38.460 0.007 0.000 1.114 60 Y HN -0.165 nan 8.280 nan 0.000 0.525 61 L N 1.403 122.691 121.223 0.108 0.000 2.349 61 L HA 0.176 4.516 4.340 0.000 0.000 0.275 61 L C 0.370 177.262 176.870 0.037 0.000 1.115 61 L CA -0.446 54.430 54.840 0.059 0.000 0.820 61 L CB 0.707 42.786 42.059 0.033 0.000 1.135 61 L HN 0.092 nan 8.230 nan 0.000 0.445 62 E N 3.140 123.363 120.200 0.038 0.000 2.349 62 E HA 0.265 4.615 4.350 0.000 0.000 0.262 62 E C -2.205 174.418 176.600 0.039 0.000 1.088 62 E CA -1.757 54.667 56.400 0.040 0.000 0.899 62 E CB 0.406 30.139 29.700 0.056 0.000 1.044 62 E HN 0.296 nan 8.360 nan 0.000 0.420 63 P HA 0.015 nan 4.420 nan 0.000 0.266 63 P C 0.637 177.973 177.300 0.060 0.000 1.195 63 P CA 0.967 64.089 63.100 0.038 0.000 0.768 63 P CB 0.387 32.105 31.700 0.030 0.000 0.838 64 G N 1.070 109.906 108.800 0.059 0.000 2.205 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 64 G C 0.073 175.036 174.900 0.105 0.000 0.980 64 G CA -0.153 44.999 45.100 0.086 0.000 0.632 64 G HN 0.566 nan 8.290 nan 0.000 0.533 65 E N 0.151 120.388 120.200 0.063 0.000 2.242 65 E HA 0.584 4.934 4.350 0.000 0.000 0.275 65 E C 0.656 177.244 176.600 -0.021 0.000 1.002 65 E CA 0.062 56.462 56.400 0.000 0.000 0.841 65 E CB 1.520 31.203 29.700 -0.029 0.000 1.109 65 E HN 0.434 nan 8.360 nan 0.000 0.394 66 G N 0.432 109.194 108.800 -0.063 0.000 2.975 66 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 66 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 66 G C -1.151 173.684 174.900 -0.108 0.000 1.334 66 G CA -0.499 44.557 45.100 -0.074 0.000 0.843 66 G HN 0.496 nan 8.290 nan 0.000 0.548 67 S N -1.379 114.250 115.700 -0.119 0.000 2.556 67 S HA 0.791 5.261 4.470 0.000 0.000 0.271 67 S C -1.292 173.211 174.600 -0.162 0.000 1.135 67 S CA -0.731 57.394 58.200 -0.125 0.000 0.858 67 S CB 1.686 64.853 63.200 -0.055 0.000 1.114 67 S HN 0.649 nan 8.310 nan 0.000 0.468 68 L N 1.361 122.483 121.223 -0.167 0.000 2.354 68 L HA 0.765 5.105 4.340 0.000 0.000 0.269 68 L C 0.730 177.565 176.870 -0.059 0.000 1.005 68 L CA -1.019 53.734 54.840 -0.144 0.000 0.819 68 L CB 1.965 43.891 42.059 -0.222 0.000 1.311 68 L HN 0.994 nan 8.230 nan 0.000 0.423 69 G N -0.547 108.267 108.800 0.024 0.000 2.378 69 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 69 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 69 G C 0.649 175.582 174.900 0.054 0.000 1.270 69 G CA 0.262 45.430 45.100 0.113 0.000 0.876 69 G HN 0.773 nan 8.290 nan 0.000 0.521 70 T N -1.471 113.082 114.554 -0.002 0.000 2.975 70 T HA 0.601 4.951 4.350 0.000 0.000 0.257 70 T C 0.631 175.353 174.700 0.035 0.000 1.003 70 T CA 0.648 62.754 62.100 0.009 0.000 0.932 70 T CB 0.515 69.372 68.868 -0.018 0.000 1.087 70 T HN 1.359 nan 8.240 nan 0.000 0.512 71 A N 0.483 123.341 122.820 0.062 0.000 2.566 71 A HA 0.770 5.090 4.320 0.000 0.000 0.297 71 A C -2.056 175.657 177.584 0.215 0.000 1.059 71 A CA -0.799 51.296 52.037 0.097 0.000 0.691 71 A CB 1.480 20.513 19.000 0.055 0.000 1.282 71 A HN 0.396 nan 8.150 nan 0.000 0.401 72 I N 0.996 121.661 120.570 0.158 0.000 2.548 72 I HA 0.638 4.808 4.170 0.000 0.000 0.287 72 I C -1.258 174.909 176.117 0.083 0.000 1.103 72 I CA -0.186 61.203 61.300 0.148 0.000 1.049 72 I CB 1.732 39.772 38.000 0.067 0.000 1.232 72 I HN 0.843 nan 8.210 nan 0.000 0.429 73 C N 8.844 128.194 119.300 0.083 0.000 2.654 73 C HA 0.846 5.306 4.460 0.000 0.000 0.315 73 C C -0.988 174.036 174.990 0.056 0.000 1.054 73 C CA -0.231 58.823 59.018 0.061 0.000 1.419 73 C CB -0.441 27.334 27.740 0.059 0.000 1.889 73 C HN 0.680 nan 8.230 nan 0.000 0.447 74 V N 3.295 123.235 119.914 0.042 0.000 3.007 74 V HA 0.873 4.993 4.120 0.000 0.000 0.311 74 V C 0.036 176.159 176.094 0.048 0.000 1.120 74 V CA -0.333 61.990 62.300 0.039 0.000 0.980 74 V CB 1.520 33.349 31.823 0.011 0.000 1.033 74 V HN 0.747 nan 8.190 nan 0.000 0.429 75 T N -0.566 114.024 114.554 0.060 0.000 2.899 75 T HA 0.531 4.881 4.350 0.000 0.000 0.284 75 T C -0.363 174.414 174.700 0.129 0.000 1.004 75 T CA -0.204 61.947 62.100 0.086 0.000 1.043 75 T CB 0.885 69.800 68.868 0.079 0.000 1.013 75 T HN 1.103 nan 8.240 nan 0.000 0.518 76 H N 0.853 119.942 119.070 0.032 0.000 2.953 76 H HA 0.357 4.913 4.556 0.000 0.000 0.290 76 H C 0.777 176.127 175.328 0.036 0.000 1.113 76 H CA -0.642 55.428 56.048 0.036 0.000 1.454 76 H CB 0.862 30.640 29.762 0.026 0.000 1.525 76 H HN 0.931 nan 8.280 nan 0.000 0.505 77 T N 0.984 115.657 114.554 0.197 0.000 3.022 77 T HA 0.473 4.823 4.350 0.000 0.000 0.250 77 T C 0.595 175.316 174.700 0.036 0.000 1.060 77 T CA 0.204 62.354 62.100 0.083 0.000 1.013 77 T CB 0.637 69.549 68.868 0.073 0.000 0.982 77 T HN 0.411 nan 8.240 nan 0.000 0.508 78 A N 0.401 123.250 122.820 0.048 0.000 2.572 78 A HA 0.882 5.202 4.320 0.000 0.000 0.295 78 A C -0.784 176.793 177.584 -0.012 0.000 1.072 78 A CA -0.721 51.318 52.037 0.003 0.000 0.691 78 A CB 1.158 20.161 19.000 0.006 0.000 1.291 78 A HN 0.656 nan 8.150 nan 0.000 0.404 79 A N 0.359 123.163 122.820 -0.025 0.000 2.303 79 A HA 0.808 5.128 4.320 0.000 0.000 0.317 79 A C -0.089 177.534 177.584 0.065 0.000 1.149 79 A CA -0.319 51.721 52.037 0.005 0.000 0.822 79 A CB 0.555 19.544 19.000 -0.018 0.000 1.131 79 A HN 0.972 nan 8.150 nan 0.000 0.493 80 T N 4.323 118.957 114.554 0.134 0.000 2.847 80 T HA 0.569 4.919 4.350 0.000 0.000 0.291 80 T C -2.814 171.941 174.700 0.091 0.000 0.998 80 T CA -0.865 61.295 62.100 0.099 0.000 0.967 80 T CB 1.531 70.465 68.868 0.109 0.000 0.954 80 T HN 0.576 nan 8.240 nan 0.000 0.441 81 P HA 0.406 nan 4.420 nan 0.000 0.276 81 P C -2.828 174.459 177.300 -0.022 0.000 1.252 81 P CA -1.976 61.140 63.100 0.026 0.000 0.802 81 P CB -0.308 31.398 31.700 0.011 0.000 1.035 82 P HA 0.112 nan 4.420 nan 0.000 0.268 82 P C 1.049 178.288 177.300 -0.102 0.000 1.208 82 P CA 1.100 64.148 63.100 -0.087 0.000 0.777 82 P CB -0.125 31.535 31.700 -0.067 0.000 0.875 83 G N -0.296 108.413 108.800 -0.152 0.000 2.279 83 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 83 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 83 G C -0.201 174.612 174.900 -0.145 0.000 1.015 83 G CA -0.396 44.622 45.100 -0.136 0.000 0.621 83 G HN 0.477 nan 8.290 nan 0.000 0.506 84 L N 1.952 123.087 121.223 -0.145 0.000 2.436 84 L HA 0.610 4.950 4.340 0.000 0.000 0.265 84 L C 0.847 177.601 176.870 -0.194 0.000 1.168 84 L CA 0.369 55.127 54.840 -0.137 0.000 0.815 84 L CB 1.130 43.125 42.059 -0.106 0.000 1.109 84 L HN 0.137 nan 8.230 nan 0.000 0.462 85 T N 2.206 116.667 114.554 -0.154 0.000 2.743 85 T HA 0.421 4.771 4.350 0.000 0.000 0.292 85 T C -0.298 174.326 174.700 -0.126 0.000 0.972 85 T CA -0.394 61.604 62.100 -0.170 0.000 0.967 85 T CB 0.795 69.584 68.868 -0.131 0.000 0.926 85 T HN 0.234 nan 8.240 nan 0.000 0.459 86 V N 4.813 124.637 119.914 -0.151 0.000 2.406 86 V HA 0.281 4.401 4.120 0.000 0.000 0.272 86 V C 0.636 176.708 176.094 -0.037 0.000 1.043 86 V CA -0.422 61.831 62.300 -0.079 0.000 0.915 86 V CB 1.170 32.915 31.823 -0.130 0.000 0.988 86 V HN 0.906 nan 8.190 nan 0.000 0.466 87 T N 5.237 119.793 114.554 0.003 0.000 2.743 87 T HA 0.448 4.798 4.350 0.000 0.000 0.292 87 T C -0.181 174.536 174.700 0.027 0.000 0.972 87 T CA -0.266 61.825 62.100 -0.015 0.000 0.967 87 T CB 1.228 70.083 68.868 -0.021 0.000 0.926 87 T HN 0.340 nan 8.240 nan 0.000 0.459 88 V N 4.501 124.428 119.914 0.023 0.000 2.394 88 V HA 0.386 4.506 4.120 0.000 0.000 0.282 88 V C 0.465 176.579 176.094 0.033 0.000 1.031 88 V CA -0.632 61.705 62.300 0.063 0.000 0.881 88 V CB 1.543 33.436 31.823 0.117 0.000 0.982 88 V HN 0.919 nan 8.190 nan 0.000 0.451 89 T N 4.622 119.202 114.554 0.043 0.000 2.771 89 T HA 0.680 5.030 4.350 0.000 0.000 0.281 89 T C 0.015 174.776 174.700 0.101 0.000 0.982 89 T CA -0.279 61.848 62.100 0.046 0.000 0.978 89 T CB 1.417 70.308 68.868 0.039 0.000 0.930 89 T HN 0.869 nan 8.240 nan 0.000 0.447 90 A N 3.117 126.027 122.820 0.149 0.000 2.304 90 A HA 0.654 4.974 4.320 0.000 0.000 0.314 90 A C -0.238 177.577 177.584 0.384 0.000 1.187 90 A CA -0.726 51.456 52.037 0.242 0.000 0.810 90 A CB 0.822 19.881 19.000 0.098 0.000 1.183 90 A HN 0.800 nan 8.150 nan 0.000 0.487 91 E N 3.021 123.453 120.200 0.387 0.000 2.185 91 E HA 0.373 4.723 4.350 0.000 0.000 0.261 91 E C -1.356 175.364 176.600 0.199 0.000 0.879 91 E CA -0.773 55.794 56.400 0.278 0.000 0.756 91 E CB 1.145 30.931 29.700 0.145 0.000 1.152 91 E HN 0.663 nan 8.360 nan 0.000 0.416 92 L N 5.255 126.456 121.223 -0.037 0.000 2.534 92 L HA 0.080 4.420 4.340 0.000 0.000 0.271 92 L C 0.816 177.507 176.870 -0.300 0.000 1.178 92 L CA 0.573 55.078 54.840 -0.559 0.000 0.907 92 L CB 0.306 41.877 42.059 -0.814 0.000 1.164 92 L HN 0.580 nan 8.230 nan 0.000 0.482 93 R N 2.035 122.361 120.500 -0.290 0.000 2.279 93 R HA 0.321 4.661 4.340 0.000 0.000 0.195 93 R C -0.121 176.074 176.300 -0.175 0.000 0.905 93 R CA 0.253 56.255 56.100 -0.163 0.000 1.044 93 R CB 0.410 30.660 30.300 -0.083 0.000 1.056 93 R HN 0.677 nan 8.270 nan 0.000 0.535 94 S N -0.578 114.973 115.700 -0.248 0.000 2.542 94 S HA 0.378 4.848 4.470 0.000 0.000 0.276 94 S C -1.910 172.536 174.600 -0.256 0.000 1.148 94 S CA -0.510 57.569 58.200 -0.201 0.000 0.886 94 S CB 1.838 64.953 63.200 -0.142 0.000 1.109 94 S HN -0.119 nan 8.310 nan 0.000 0.458 95 V N 2.669 122.463 119.914 -0.201 0.000 2.722 95 V HA 0.752 4.872 4.120 0.000 0.000 0.260 95 V C -0.450 175.565 176.094 -0.131 0.000 0.941 95 V CA 0.634 62.816 62.300 -0.196 0.000 0.888 95 V CB 0.791 32.470 31.823 -0.240 0.000 1.059 95 V HN 1.080 nan 8.190 nan 0.000 0.486 96 E N 3.801 123.937 120.200 -0.106 0.000 2.400 96 E HA 0.699 5.049 4.350 0.000 0.000 0.232 96 E C 0.901 177.463 176.600 -0.063 0.000 0.988 96 E CA 0.413 56.768 56.400 -0.075 0.000 0.823 96 E CB 0.911 30.573 29.700 -0.062 0.000 1.246 96 E HN 2.299 nan 8.360 nan 0.000 0.441 97 G N 2.029 110.792 108.800 -0.061 0.000 2.848 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 97 G C 1.120 175.989 174.900 -0.052 0.000 1.374 97 G CA 0.128 45.201 45.100 -0.046 0.000 0.982 97 G HN 0.569 nan 8.290 nan 0.000 0.563 98 R N 1.384 121.856 120.500 -0.048 0.000 2.275 98 R HA 0.110 4.450 4.340 0.000 0.000 0.199 98 R C 0.871 177.134 176.300 -0.061 0.000 0.989 98 R CA 0.704 56.769 56.100 -0.058 0.000 1.016 98 R CB -0.085 30.180 30.300 -0.059 0.000 0.918 98 R HN 0.571 nan 8.270 nan 0.000 0.473 99 R N 0.982 121.444 120.500 -0.063 0.000 2.229 99 R HA 0.404 4.745 4.340 0.000 0.000 0.328 99 R C -0.714 175.528 176.300 -0.097 0.000 1.009 99 R CA -0.495 55.565 56.100 -0.067 0.000 0.864 99 R CB 0.840 31.106 30.300 -0.058 0.000 1.085 99 R HN -0.192 nan 8.270 nan 0.000 0.453 100 L N 1.246 122.413 121.223 -0.093 0.000 2.334 100 L HA 0.502 4.842 4.340 0.000 0.000 0.276 100 L C 0.035 176.794 176.870 -0.186 0.000 1.014 100 L CA -0.152 54.575 54.840 -0.189 0.000 0.815 100 L CB 2.119 44.080 42.059 -0.162 0.000 1.268 100 L HN 0.584 nan 8.230 nan 0.000 0.428 101 S N 1.616 117.122 115.700 -0.324 0.000 2.519 101 S HA 0.708 5.178 4.470 0.000 0.000 0.309 101 S C -1.767 172.661 174.600 -0.286 0.000 1.100 101 S CA -0.480 57.611 58.200 -0.181 0.000 1.059 101 S CB 0.447 63.585 63.200 -0.104 0.000 1.008 101 S HN 0.390 nan 8.310 nan 0.000 0.478 102 W N 3.145 124.431 121.300 -0.022 0.000 2.666 102 W HA 0.582 5.242 4.660 0.000 0.000 0.334 102 W C 0.218 176.763 176.519 0.043 0.000 1.051 102 W CA -0.977 56.380 57.345 0.019 0.000 1.224 102 W CB 0.944 30.437 29.460 0.054 0.000 1.405 102 W HN 0.620 nan 8.180 nan 0.000 0.513 103 R N 2.460 123.115 120.500 0.257 0.000 2.265 103 R HA 0.552 4.892 4.340 0.000 0.000 0.314 103 R C -0.812 175.619 176.300 0.218 0.000 1.053 103 R CA -0.332 55.883 56.100 0.191 0.000 0.931 103 R CB 0.491 30.863 30.300 0.120 0.000 1.024 103 R HN 0.455 nan 8.270 nan 0.000 0.457 104 V N 0.621 120.638 119.914 0.173 0.000 2.769 104 V HA 0.779 4.899 4.120 0.000 0.000 0.312 104 V C -0.553 175.602 176.094 0.101 0.000 1.061 104 V CA -0.774 61.609 62.300 0.137 0.000 0.931 104 V CB 1.902 33.792 31.823 0.112 0.000 1.010 104 V HN 0.714 nan 8.190 nan 0.000 0.433 105 S N 1.532 117.286 115.700 0.090 0.000 2.536 105 S HA 0.885 5.355 4.470 0.000 0.000 0.271 105 S C -0.687 173.966 174.600 0.089 0.000 1.134 105 S CA 0.158 58.409 58.200 0.086 0.000 0.897 105 S CB 1.662 64.914 63.200 0.086 0.000 1.094 105 S HN 1.912 nan 8.310 nan 0.000 0.473 106 A N 2.766 125.645 122.820 0.099 0.000 2.414 106 A HA 0.811 5.131 4.320 0.000 0.000 0.306 106 A C -1.299 176.373 177.584 0.148 0.000 1.054 106 A CA -0.456 51.649 52.037 0.115 0.000 0.724 106 A CB 1.243 20.308 19.000 0.108 0.000 1.267 106 A HN 0.955 nan 8.150 nan 0.000 0.418 107 H N 0.640 119.732 119.070 0.037 0.000 2.865 107 H HA 0.479 5.035 4.556 0.000 0.000 0.362 107 H C -0.724 174.607 175.328 0.005 0.000 1.114 107 H CA -0.364 55.700 56.048 0.026 0.000 1.208 107 H CB 1.776 31.545 29.762 0.011 0.000 1.727 107 H HN 0.628 nan 8.280 nan 0.000 0.534 108 D N 2.687 123.028 120.400 -0.097 0.000 2.424 108 D HA 0.180 4.820 4.640 0.000 0.000 0.220 108 D C 1.432 177.751 176.300 0.032 0.000 1.150 108 D CA 0.390 54.372 54.000 -0.030 0.000 0.831 108 D CB 0.237 40.996 40.800 -0.067 0.000 0.981 108 D HN 0.917 nan 8.370 nan 0.000 0.500 109 G N -0.678 108.285 108.800 0.270 0.000 2.284 109 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 109 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 109 G C 0.901 175.911 174.900 0.183 0.000 1.012 109 G CA 0.438 45.676 45.100 0.230 0.000 0.618 109 G HN 0.373 nan 8.290 nan 0.000 0.521 110 V N -0.152 119.772 119.914 0.017 0.000 2.948 110 V HA 0.314 4.434 4.120 0.000 0.000 0.234 110 V C 0.649 176.668 176.094 -0.125 0.000 1.205 110 V CA 1.374 63.667 62.300 -0.012 0.000 1.234 110 V CB 0.361 32.165 31.823 -0.031 0.000 1.020 110 V HN 0.342 nan 8.190 nan 0.000 0.491 111 D N 0.152 120.350 120.400 -0.337 0.000 2.433 111 D HA 0.309 4.949 4.640 0.000 0.000 0.236 111 D C -0.604 175.270 176.300 -0.709 0.000 1.026 111 D CA -0.460 53.322 54.000 -0.363 0.000 0.884 111 D CB 2.069 42.779 40.800 -0.150 0.000 1.384 111 D HN 0.047 nan 8.370 nan 0.000 0.477 112 E N 1.390 121.372 120.200 -0.362 0.000 2.366 112 E HA 0.066 4.416 4.350 0.000 0.000 0.266 112 E C 0.779 177.352 176.600 -0.044 0.000 1.015 112 E CA 0.064 56.401 56.400 -0.104 0.000 0.906 112 E CB 0.848 30.591 29.700 0.072 0.000 0.979 112 E HN 0.480 nan 8.360 nan 0.000 0.443 113 I N 0.844 121.427 120.570 0.020 0.000 4.035 113 I HA 0.432 4.602 4.170 0.000 0.000 0.321 113 I C 0.695 176.922 176.117 0.183 0.000 1.289 113 I CA -0.121 61.252 61.300 0.123 0.000 1.236 113 I CB 0.884 38.992 38.000 0.180 0.000 1.076 113 I HN 0.383 nan 8.210 nan 0.000 0.418 114 G N 0.856 109.722 108.800 0.110 0.000 2.429 114 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 114 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 114 G C -1.268 173.672 174.900 0.068 0.000 1.598 114 G CA 0.058 45.209 45.100 0.084 0.000 0.863 114 G HN 0.384 nan 8.290 nan 0.000 0.614 115 S N -0.427 115.312 115.700 0.065 0.000 2.607 115 S HA 1.011 5.481 4.470 0.000 0.000 0.273 115 S C 0.202 174.839 174.600 0.063 0.000 1.148 115 S CA 0.225 58.465 58.200 0.066 0.000 0.833 115 S CB 2.088 65.330 63.200 0.071 0.000 1.130 115 S HN 2.619 nan 8.310 nan 0.000 0.470 116 G N 0.127 108.970 108.800 0.072 0.000 2.455 116 G HA2 0.474 4.434 3.960 0.000 0.000 0.223 116 G HA3 0.474 4.434 3.960 0.000 0.000 0.223 116 G C -1.421 173.540 174.900 0.101 0.000 1.226 116 G CA -0.128 45.017 45.100 0.075 0.000 0.948 116 G HN 1.004 nan 8.290 nan 0.000 0.478 117 T N -0.103 114.519 114.554 0.113 0.000 2.893 117 T HA 0.645 4.995 4.350 0.000 0.000 0.293 117 T C -1.621 173.206 174.700 0.213 0.000 1.027 117 T CA -0.289 61.901 62.100 0.150 0.000 0.988 117 T CB 1.684 70.615 68.868 0.105 0.000 1.043 117 T HN 0.818 nan 8.240 nan 0.000 0.461 118 H N 1.386 120.541 119.070 0.142 0.000 2.589 118 H HA 0.580 5.136 4.556 0.000 0.000 0.351 118 H C -0.864 174.593 175.328 0.214 0.000 1.074 118 H CA -0.557 55.568 56.048 0.128 0.000 1.203 118 H CB 1.159 30.959 29.762 0.064 0.000 1.558 118 H HN 0.536 nan 8.280 nan 0.000 0.522 119 E N 3.732 123.770 120.200 -0.270 0.000 2.195 119 E HA 0.556 4.906 4.350 0.000 0.000 0.271 119 E C -0.533 175.823 176.600 -0.407 0.000 0.923 119 E CA -0.993 55.274 56.400 -0.223 0.000 0.790 119 E CB 1.997 31.654 29.700 -0.072 0.000 1.155 119 E HN 0.489 nan 8.360 nan 0.000 0.402 120 R N 0.809 121.203 120.500 -0.178 0.000 2.725 120 R HA 0.701 5.041 4.340 0.000 0.000 0.277 120 R C -1.366 174.900 176.300 -0.058 0.000 0.987 120 R CA -1.012 55.015 56.100 -0.122 0.000 0.901 120 R CB 2.119 32.391 30.300 -0.046 0.000 1.207 120 R HN 0.481 nan 8.270 nan 0.000 0.463 121 A N 2.173 124.952 122.820 -0.069 0.000 2.303 121 A HA 0.508 4.828 4.320 0.000 0.000 0.320 121 A C -0.206 177.324 177.584 -0.090 0.000 1.192 121 A CA -0.672 51.324 52.037 -0.070 0.000 0.821 121 A CB 1.203 20.164 19.000 -0.065 0.000 1.188 121 A HN 0.409 nan 8.150 nan 0.000 0.492 122 V N 3.709 123.570 119.914 -0.088 0.000 2.637 122 V HA 0.318 4.438 4.120 0.000 0.000 0.296 122 V C 0.328 176.318 176.094 -0.173 0.000 1.046 122 V CA 0.448 62.676 62.300 -0.119 0.000 1.066 122 V CB 0.148 31.904 31.823 -0.111 0.000 0.968 122 V HN 0.749 nan 8.190 nan 0.000 0.483 123 I N 1.050 121.495 120.570 -0.208 0.000 2.934 123 I HA 0.628 4.798 4.170 0.000 0.000 0.306 123 I C -0.765 175.208 176.117 -0.241 0.000 1.110 123 I CA -1.087 60.090 61.300 -0.206 0.000 1.019 123 I CB 2.179 40.059 38.000 -0.201 0.000 1.227 123 I HN 0.489 nan 8.210 nan 0.000 0.434 124 H N 3.508 122.596 119.070 0.029 0.000 2.604 124 H HA 0.397 4.953 4.556 0.000 0.000 0.306 124 H C 0.618 175.999 175.328 0.088 0.000 1.075 124 H CA -0.506 55.570 56.048 0.046 0.000 1.357 124 H CB 1.710 31.500 29.762 0.047 0.000 1.426 124 H HN 0.544 nan 8.280 nan 0.000 0.470 125 L N 1.636 122.966 121.223 0.178 0.000 2.017 125 L HA -0.170 4.170 4.340 0.000 0.000 0.208 125 L C 2.155 179.141 176.870 0.192 0.000 1.073 125 L CA 1.427 56.372 54.840 0.176 0.000 0.745 125 L CB -0.212 41.914 42.059 0.112 0.000 0.894 125 L HN 0.737 nan 8.230 nan 0.000 0.432 126 E N 0.056 120.340 120.200 0.140 0.000 2.085 126 E HA -0.285 4.065 4.350 0.000 0.000 0.194 126 E C 2.197 178.853 176.600 0.093 0.000 0.994 126 E CA 1.304 57.761 56.400 0.095 0.000 0.801 126 E CB -0.006 29.730 29.700 0.061 0.000 0.743 126 E HN 0.333 nan 8.360 nan 0.000 0.453 127 K N -0.016 120.460 120.400 0.127 0.000 2.057 127 K HA -0.144 4.176 4.320 0.000 0.000 0.206 127 K C 1.969 178.651 176.600 0.135 0.000 1.050 127 K CA 0.905 57.262 56.287 0.116 0.000 0.935 127 K CB -0.112 32.476 32.500 0.147 0.000 0.715 127 K HN 0.032 nan 8.250 nan 0.000 0.439 128 F N 2.067 122.046 119.950 0.049 0.000 2.128 128 F HA -0.121 4.406 4.527 0.000 0.000 0.295 128 F C 1.691 177.504 175.800 0.022 0.000 1.100 128 F CA 1.272 59.292 58.000 0.033 0.000 1.260 128 F CB -0.270 38.748 39.000 0.030 0.000 1.009 128 F HN 0.062 nan 8.300 nan 0.000 0.476 129 N N 1.013 119.725 118.700 0.020 0.000 2.205 129 N HA -0.189 4.551 4.740 0.000 0.000 0.186 129 N C 1.948 177.376 175.510 -0.137 0.000 1.015 129 N CA 1.444 54.448 53.050 -0.078 0.000 0.862 129 N CB -0.782 37.730 38.487 0.042 0.000 0.986 129 N HN 0.462 nan 8.380 nan 0.000 0.429 130 A N 1.264 124.032 122.820 -0.088 0.000 1.929 130 A HA -0.067 4.253 4.320 0.000 0.000 0.216 130 A C 2.110 179.624 177.584 -0.116 0.000 1.176 130 A CA 1.054 53.046 52.037 -0.076 0.000 0.628 130 A CB -0.198 18.783 19.000 -0.031 0.000 0.816 130 A HN 0.179 nan 8.150 nan 0.000 0.444 131 K N -0.263 120.035 120.400 -0.169 0.000 2.148 131 K HA -0.026 4.294 4.320 0.000 0.000 0.204 131 K C 1.864 178.319 176.600 -0.242 0.000 1.050 131 K CA 1.204 57.383 56.287 -0.181 0.000 0.942 131 K CB -0.238 32.166 32.500 -0.161 0.000 0.724 131 K HN 0.351 nan 8.250 nan 0.000 0.446 132 V N 1.302 120.993 119.914 -0.372 0.000 2.283 132 V HA -0.206 3.914 4.120 0.000 0.000 0.243 132 V C 2.243 178.240 176.094 -0.162 0.000 1.039 132 V CA 1.440 63.555 62.300 -0.309 0.000 1.016 132 V CB -0.466 31.118 31.823 -0.399 0.000 0.650 132 V HN 0.275 nan 8.190 nan 0.000 0.449 133 R N 0.120 120.540 120.500 -0.133 0.000 2.140 133 R HA -0.298 4.042 4.340 0.000 0.000 0.250 133 R C 2.384 178.645 176.300 -0.065 0.000 1.150 133 R CA 2.206 58.258 56.100 -0.079 0.000 0.966 133 R CB -0.491 29.772 30.300 -0.062 0.000 0.869 133 R HN 0.688 nan 8.270 nan 0.000 0.445 134 Q N 1.694 121.451 119.800 -0.072 0.000 2.437 134 Q HA -0.142 4.198 4.340 0.000 0.000 0.210 134 Q C 0.959 176.931 176.000 -0.048 0.000 0.972 134 Q CA 1.491 57.262 55.803 -0.053 0.000 0.903 134 Q CB 0.178 28.885 28.738 -0.051 0.000 0.967 134 Q HN 0.392 nan 8.270 nan 0.000 0.486 135 K N -0.946 119.419 120.400 -0.058 0.000 2.413 135 K HA 0.237 4.557 4.320 0.000 0.000 0.204 135 K C -0.464 176.112 176.600 -0.039 0.000 1.041 135 K CA -0.262 55.998 56.287 -0.045 0.000 1.082 135 K CB 0.736 33.208 32.500 -0.046 0.000 0.871 135 K HN -0.157 nan 8.250 nan 0.000 0.535 136 T N 3.987 118.516 114.554 -0.042 0.000 2.851 136 T HA 0.236 4.586 4.350 0.000 0.000 0.298 136 T C -1.941 172.746 174.700 -0.022 0.000 0.977 136 T CA -0.926 61.155 62.100 -0.032 0.000 1.126 136 T CB 0.960 69.807 68.868 -0.034 0.000 0.916 136 T HN 0.188 nan 8.240 nan 0.000 0.529 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726