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 1mg2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNC PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD CcGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.721 174.700 0.034 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.036 0.000 0.612 8 D N 2.023 122.444 120.400 0.036 0.000 2.316 8 D HA 0.387 5.025 4.640 -0.004 0.000 0.245 8 D C -0.704 175.628 176.300 0.053 0.000 1.171 8 D CA -2.207 51.816 54.000 0.038 0.000 0.856 8 D CB 1.434 42.254 40.800 0.033 0.000 1.090 8 D HN 0.320 nan 8.370 nan 0.000 0.476 9 P HA -0.069 nan 4.420 nan 0.000 0.221 9 P C 0.846 178.185 177.300 0.065 0.000 1.150 9 P CA 0.624 63.761 63.100 0.062 0.000 0.800 9 P CB 0.520 32.247 31.700 0.046 0.000 0.787 10 R N -0.366 120.164 120.500 0.051 0.000 2.276 10 R HA 0.298 4.636 4.340 -0.004 0.000 0.196 10 R C 1.192 177.526 176.300 0.056 0.000 0.961 10 R CA -0.056 56.072 56.100 0.047 0.000 1.024 10 R CB -0.118 30.201 30.300 0.033 0.000 0.940 10 R HN 0.136 nan 8.270 nan 0.000 0.480 11 A N 1.907 124.764 122.820 0.062 0.000 2.425 11 A HA 0.061 4.379 4.320 -0.004 0.000 0.242 11 A C -0.014 177.626 177.584 0.093 0.000 1.077 11 A CA -0.262 51.812 52.037 0.062 0.000 0.781 11 A CB 0.233 19.263 19.000 0.051 0.000 1.020 11 A HN 0.162 nan 8.150 nan 0.000 0.494 12 K N 0.577 121.027 120.400 0.084 0.000 2.485 12 K HA -0.041 4.277 4.320 -0.004 0.000 0.277 12 K C -0.577 176.130 176.600 0.180 0.000 0.990 12 K CA 0.005 56.363 56.287 0.119 0.000 0.994 12 K CB 0.265 32.812 32.500 0.078 0.000 0.906 12 K HN 0.648 nan 8.250 nan 0.000 0.488 13 W N 4.681 126.000 121.300 0.032 0.000 2.251 13 W HA 0.175 4.833 4.660 -0.003 0.000 0.327 13 W C -1.023 175.532 176.519 0.060 0.000 1.361 13 W CA -0.210 57.165 57.345 0.051 0.000 1.234 13 W CB 0.569 30.066 29.460 0.062 0.000 1.212 13 W HN 0.144 nan 8.180 nan 0.000 0.557 14 V N 9.975 129.640 119.914 -0.416 0.000 2.304 14 V HA 0.247 4.365 4.120 -0.004 0.000 0.278 14 V C -1.574 174.084 176.094 -0.727 0.000 1.018 14 V CA -1.836 60.230 62.300 -0.390 0.000 0.814 14 V CB 0.823 32.525 31.823 -0.201 0.000 1.021 14 V HN 0.437 nan 8.190 nan 0.000 0.440 15 P HA 0.359 nan 4.420 nan 0.000 0.275 15 P C -1.169 175.979 177.300 -0.253 0.000 1.228 15 P CA -0.316 62.362 63.100 -0.702 0.000 0.786 15 P CB 1.319 32.826 31.700 -0.321 0.000 0.927 16 Q N 0.165 119.891 119.800 -0.123 0.000 2.484 16 Q HA 0.577 4.915 4.340 -0.004 0.000 0.285 16 Q C -1.169 174.936 176.000 0.174 0.000 1.097 16 Q CA -0.613 55.198 55.803 0.013 0.000 0.802 16 Q CB 1.107 29.860 28.738 0.026 0.000 1.444 16 Q HN 0.193 nan 8.270 nan 0.000 0.429 17 D N -0.201 120.314 120.400 0.192 0.000 2.891 17 D HA 0.236 4.874 4.640 -0.004 0.000 0.332 17 D C -0.714 175.762 176.300 0.295 0.000 1.369 17 D CA -0.100 54.118 54.000 0.363 0.000 0.827 17 D CB -0.127 40.773 40.800 0.166 0.000 1.141 17 D HN 0.683 nan 8.370 nan 0.000 0.464 18 N N -0.948 117.898 118.700 0.244 0.000 2.118 18 N HA 0.161 4.898 4.740 -0.004 0.000 0.226 18 N C -0.853 174.696 175.510 0.065 0.000 1.305 18 N CA -0.416 52.708 53.050 0.125 0.000 0.890 18 N CB 0.783 39.316 38.487 0.076 0.000 1.118 18 N HN -0.055 nan 8.380 nan 0.000 0.511 19 D N 0.690 121.127 120.400 0.061 0.000 2.452 19 D HA 0.109 4.746 4.640 -0.004 0.000 0.226 19 D C 0.388 176.573 176.300 -0.191 0.000 1.366 19 D CA -0.550 53.422 54.000 -0.047 0.000 0.986 19 D CB 1.072 41.883 40.800 0.019 0.000 1.420 19 D HN 0.194 nan 8.370 nan 0.000 0.583 20 I N 0.343 120.628 120.570 -0.475 0.000 3.291 20 I HA 0.051 4.218 4.170 -0.004 0.000 0.279 20 I C 0.973 177.049 176.117 -0.069 0.000 1.294 20 I CA 0.505 61.383 61.300 -0.704 0.000 1.428 20 I CB 0.124 37.664 38.000 -0.768 0.000 1.070 20 I HN 0.191 nan 8.210 nan 0.000 0.478 21 Q N 1.655 121.440 119.800 -0.025 0.000 2.360 21 Q HA 0.378 4.715 4.340 -0.004 0.000 0.202 21 Q C 0.653 176.708 176.000 0.091 0.000 0.915 21 Q CA 0.035 55.862 55.803 0.041 0.000 0.943 21 Q CB 0.614 29.354 28.738 0.004 0.000 1.064 21 Q HN 0.674 nan 8.270 nan 0.000 0.511 22 A N -0.303 122.602 122.820 0.140 0.000 2.306 22 A HA 0.194 4.512 4.320 -0.004 0.000 0.314 22 A C 0.812 178.573 177.584 0.295 0.000 1.164 22 A CA -0.630 51.508 52.037 0.169 0.000 0.822 22 A CB 0.769 19.852 19.000 0.138 0.000 1.130 22 A HN 0.380 nan 8.150 nan 0.000 0.496 23 c N 0.813 119.564 118.600 0.253 0.000 2.430 23 c HA -0.061 4.507 4.570 -0.004 0.000 0.288 23 c C 1.467 175.864 174.090 0.511 0.000 1.448 23 c CA 1.137 57.665 56.329 0.332 0.000 1.784 23 c CB -1.331 41.317 42.510 0.231 0.000 1.776 23 c HN 0.901 nan 8.230 nan 0.000 0.547 24 D N -1.370 119.254 120.400 0.373 0.000 2.342 24 D HA -0.021 4.617 4.640 -0.004 0.000 0.221 24 D C 0.289 176.700 176.300 0.185 0.000 1.101 24 D CA -0.438 53.695 54.000 0.223 0.000 0.837 24 D CB -0.714 40.029 40.800 -0.095 0.000 0.938 24 D HN 0.485 nan 8.370 nan 0.000 0.508 25 Y N 2.655 123.095 120.300 0.234 0.000 2.620 25 Y HA 0.031 4.579 4.550 -0.004 0.000 0.330 25 Y C 1.748 177.751 175.900 0.171 0.000 1.186 25 Y CA -1.160 56.984 58.100 0.073 0.000 1.467 25 Y CB 0.517 38.892 38.460 -0.142 0.000 1.262 25 Y HN 0.162 nan 8.280 nan 0.000 0.550 26 W N 6.469 127.439 121.300 -0.550 0.000 2.325 26 W HA -0.235 4.424 4.660 -0.002 0.000 0.299 26 W C 0.797 177.250 176.519 -0.111 0.000 1.215 26 W CA 1.761 58.979 57.345 -0.212 0.000 1.244 26 W CB -0.461 28.819 29.460 -0.301 0.000 1.140 26 W HN 0.596 nan 8.180 nan 0.000 0.523 27 R N 0.111 119.736 120.500 -1.458 0.000 2.316 27 R HA -0.069 4.269 4.340 -0.004 0.000 0.202 27 R C 0.913 177.130 176.300 -0.138 0.000 1.029 27 R CA 0.813 56.312 56.100 -1.002 0.000 1.018 27 R CB -0.756 28.836 30.300 -1.181 0.000 0.888 27 R HN 0.348 nan 8.270 nan 0.000 0.471 28 H N 0.296 119.434 119.070 0.114 0.000 2.519 28 H HA 0.056 4.610 4.556 -0.003 0.000 0.289 28 H C 1.906 177.220 175.328 -0.024 0.000 1.040 28 H CA -0.649 55.530 56.048 0.219 0.000 1.165 28 H CB -0.531 29.390 29.762 0.264 0.000 1.462 28 H HN 0.303 nan 8.280 nan 0.000 0.555 29 c N -0.740 117.817 118.600 -0.071 0.000 2.400 29 c HA 0.006 4.573 4.570 -0.004 0.000 0.291 29 c C 1.681 175.443 174.090 -0.547 0.000 1.372 29 c CA 0.866 56.692 56.329 -0.839 0.000 1.800 29 c CB -0.682 41.549 42.510 -0.465 0.000 1.869 29 c HN 0.411 nan 8.230 nan 0.000 0.533 30 S N -0.789 114.747 115.700 -0.272 0.000 2.941 30 S HA 0.415 4.883 4.470 -0.004 0.000 0.248 30 S C -0.229 173.866 174.600 -0.841 0.000 0.962 30 S CA -0.538 57.421 58.200 -0.401 0.000 1.092 30 S CB -0.473 62.643 63.200 -0.140 0.000 1.113 30 S HN 0.613 nan 8.310 nan 0.000 0.512 31 I N 1.797 121.932 120.570 -0.726 0.000 2.581 31 I HA 0.438 4.606 4.170 -0.004 0.000 0.288 31 I C -0.861 175.041 176.117 -0.359 0.000 1.047 31 I CA -0.048 60.844 61.300 -0.680 0.000 1.374 31 I CB 0.930 38.764 38.000 -0.277 0.000 1.423 31 I HN 0.194 nan 8.210 nan 0.000 0.549 32 D N 4.849 125.086 120.400 -0.272 0.000 2.575 32 D HA 0.625 5.263 4.640 -0.004 0.000 0.250 32 D C -0.215 175.964 176.300 -0.201 0.000 1.279 32 D CA 0.542 54.418 54.000 -0.206 0.000 0.925 32 D CB 1.311 41.989 40.800 -0.204 0.000 1.261 32 D HN 0.861 nan 8.370 nan 0.000 0.567 33 G N 3.718 112.435 108.800 -0.138 0.000 2.130 33 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.151 33 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.151 33 G C -1.145 173.799 174.900 0.073 0.000 1.173 33 G CA -0.687 44.383 45.100 -0.051 0.000 1.278 33 G HN 0.539 nan 8.290 nan 0.000 0.479 34 N N -0.003 118.801 118.700 0.173 0.000 2.229 34 N HA 0.532 5.270 4.740 -0.004 0.000 0.298 34 N C -0.896 174.588 175.510 -0.043 0.000 1.114 34 N CA -0.645 52.417 53.050 0.020 0.000 0.776 34 N CB 2.549 41.018 38.487 -0.029 0.000 1.501 34 N HN 0.425 nan 8.380 nan 0.000 0.474 35 I N 1.426 121.939 120.570 -0.095 0.000 2.436 35 I HA 0.026 4.194 4.170 -0.004 0.000 0.289 35 I C 1.569 177.638 176.117 -0.080 0.000 1.083 35 I CA -0.430 60.800 61.300 -0.117 0.000 1.372 35 I CB 0.373 38.294 38.000 -0.131 0.000 1.408 35 I HN 0.614 nan 8.210 nan 0.000 0.516 36 c N 3.765 122.329 118.600 -0.060 0.000 2.403 36 c HA -0.206 4.362 4.570 -0.004 0.000 0.277 36 c C 2.342 176.412 174.090 -0.034 0.000 1.248 36 c CA 1.249 57.544 56.329 -0.057 0.000 1.762 36 c CB -1.008 41.486 42.510 -0.026 0.000 2.014 36 c HN 0.913 nan 8.230 nan 0.000 0.486 37 D N -0.606 119.782 120.400 -0.021 0.000 2.315 37 D HA -0.128 4.510 4.640 -0.004 0.000 0.211 37 D C 1.535 177.824 176.300 -0.020 0.000 0.977 37 D CA 0.983 54.972 54.000 -0.019 0.000 0.894 37 D CB -0.130 40.657 40.800 -0.021 0.000 0.910 37 D HN 0.521 nan 8.370 nan 0.000 0.490 38 c N -0.320 118.264 118.600 -0.027 0.000 2.697 38 c HA 0.255 4.822 4.570 -0.004 0.000 0.267 38 c C 1.483 175.566 174.090 -0.012 0.000 1.278 38 c CA 0.414 56.730 56.329 -0.021 0.000 1.708 38 c CB -1.169 41.325 42.510 -0.027 0.000 1.860 38 c HN 0.408 nan 8.230 nan 0.000 0.589 39 S N -1.246 114.452 115.700 -0.003 0.000 3.031 39 S HA 0.486 4.954 4.470 -0.004 0.000 0.253 39 S C 0.877 175.513 174.600 0.060 0.000 0.996 39 S CA 0.606 58.835 58.200 0.048 0.000 1.098 39 S CB 0.105 63.354 63.200 0.083 0.000 1.042 39 S HN 0.817 nan 8.310 nan 0.000 0.593 40 G N -0.057 108.755 108.800 0.021 0.000 2.201 40 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.212 40 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.212 40 G C 0.565 175.458 174.900 -0.011 0.000 0.994 40 G CA -0.109 44.995 45.100 0.006 0.000 0.644 40 G HN 1.064 nan 8.290 nan 0.000 0.508 41 G N -0.152 108.642 108.800 -0.011 0.000 2.695 41 G HA2 0.856 4.814 3.960 -0.004 0.000 0.213 41 G HA3 0.856 4.814 3.960 -0.004 0.000 0.213 41 G C 0.407 175.296 174.900 -0.017 0.000 1.406 41 G CA 0.952 46.041 45.100 -0.019 0.000 1.049 41 G HN 1.732 nan 8.290 nan 0.000 0.573 42 S N -2.349 113.341 115.700 -0.016 0.000 2.819 42 S HA 0.388 4.856 4.470 -0.004 0.000 0.299 42 S C 1.142 175.736 174.600 -0.009 0.000 1.192 42 S CA -0.495 57.694 58.200 -0.018 0.000 0.847 42 S CB 0.920 64.107 63.200 -0.020 0.000 1.224 42 S HN 0.477 nan 8.310 nan 0.000 0.537 43 L N 0.958 122.172 121.223 -0.016 0.000 2.081 43 L HA -0.082 4.255 4.340 -0.004 0.000 0.212 43 L C 1.975 178.857 176.870 0.019 0.000 1.080 43 L CA 2.448 57.291 54.840 0.004 0.000 0.754 43 L CB -0.679 41.359 42.059 -0.033 0.000 0.893 43 L HN 1.088 nan 8.230 nan 0.000 0.433 44 T N -4.914 109.638 114.554 -0.003 0.000 3.145 44 T HA 0.234 4.582 4.350 -0.004 0.000 0.281 44 T C 0.184 174.878 174.700 -0.009 0.000 1.003 44 T CA -0.542 61.553 62.100 -0.008 0.000 0.901 44 T CB -0.107 68.749 68.868 -0.021 0.000 1.112 44 T HN 0.235 nan 8.240 nan 0.000 0.535 45 N N -0.257 118.437 118.700 -0.010 0.000 2.265 45 N HA 0.612 5.350 4.740 -0.004 0.000 0.300 45 N C -1.107 174.391 175.510 -0.020 0.000 1.148 45 N CA -0.847 52.194 53.050 -0.016 0.000 0.772 45 N CB 1.655 40.131 38.487 -0.019 0.000 1.434 45 N HN 0.140 nan 8.380 nan 0.000 0.481 46 C N 1.550 120.831 119.300 -0.031 0.000 2.534 46 C HA 0.425 4.883 4.460 -0.004 0.000 0.385 46 C C -1.870 173.080 174.990 -0.068 0.000 1.264 46 C CA -0.845 58.144 59.018 -0.048 0.000 2.342 46 C CB 0.078 27.779 27.740 -0.065 0.000 2.564 46 C HN 0.570 nan 8.230 nan 0.000 0.603 47 P HA 0.251 nan 4.420 nan 0.000 0.274 47 P C -2.583 174.612 177.300 -0.176 0.000 1.237 47 P CA -0.857 62.181 63.100 -0.105 0.000 0.793 47 P CB -0.185 31.467 31.700 -0.080 0.000 0.977 48 P HA 0.070 nan 4.420 nan 0.000 0.265 48 P C 0.966 178.142 177.300 -0.206 0.000 1.193 48 P CA 1.228 64.255 63.100 -0.122 0.000 0.765 48 P CB 0.062 31.727 31.700 -0.058 0.000 0.823 49 G N 1.395 110.096 108.800 -0.165 0.000 2.241 49 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.244 49 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.244 49 G C 0.446 175.154 174.900 -0.319 0.000 0.998 49 G CA 0.422 45.433 45.100 -0.148 0.000 0.621 49 G HN 0.825 nan 8.290 nan 0.000 0.519 50 T N -1.009 113.238 114.554 -0.512 0.000 2.881 50 T HA 0.700 5.048 4.350 -0.004 0.000 0.278 50 T C -0.225 174.358 174.700 -0.195 0.000 0.982 50 T CA -0.381 61.437 62.100 -0.470 0.000 0.989 50 T CB 2.057 70.603 68.868 -0.537 0.000 1.058 50 T HN 0.179 nan 8.240 nan 0.000 0.529 51 K N 1.307 121.635 120.400 -0.121 0.000 2.244 51 K HA 0.491 4.809 4.320 -0.004 0.000 0.260 51 K C -0.902 175.676 176.600 -0.037 0.000 0.951 51 K CA -1.024 55.231 56.287 -0.055 0.000 0.826 51 K CB 1.748 34.236 32.500 -0.019 0.000 1.108 51 K HN 0.610 nan 8.250 nan 0.000 0.433 52 L N 2.520 123.730 121.223 -0.020 0.000 2.278 52 L HA 0.365 4.702 4.340 -0.004 0.000 0.287 52 L C -0.111 176.775 176.870 0.027 0.000 1.072 52 L CA -0.100 54.739 54.840 -0.001 0.000 0.819 52 L CB 0.487 42.543 42.059 -0.005 0.000 1.176 52 L HN 0.773 nan 8.230 nan 0.000 0.435 53 A N 3.332 126.182 122.820 0.049 0.000 2.366 53 A HA 0.459 4.777 4.320 -0.004 0.000 0.249 53 A C 1.158 178.790 177.584 0.080 0.000 1.084 53 A CA 0.345 52.433 52.037 0.085 0.000 0.794 53 A CB 0.120 19.196 19.000 0.126 0.000 1.034 53 A HN 0.942 nan 8.150 nan 0.000 0.491 54 T N -1.286 113.327 114.554 0.099 0.000 3.046 54 T HA 0.459 4.807 4.350 -0.004 0.000 0.242 54 T C 0.958 175.694 174.700 0.060 0.000 1.018 54 T CA 0.751 62.891 62.100 0.067 0.000 1.131 54 T CB -0.476 68.429 68.868 0.062 0.000 0.904 54 T HN 1.221 nan 8.240 nan 0.000 0.459 55 A N 1.489 124.384 122.820 0.124 0.000 2.272 55 A HA 0.806 5.124 4.320 -0.004 0.000 0.275 55 A C 0.463 178.057 177.584 0.016 0.000 1.096 55 A CA 0.028 52.113 52.037 0.080 0.000 0.822 55 A CB 0.533 19.672 19.000 0.231 0.000 1.088 55 A HN 1.303 nan 8.150 nan 0.000 0.495 59 A N 0.376 123.381 122.820 0.307 0.000 2.582 59 A HA 0.849 5.167 4.320 -0.004 0.000 0.297 59 A C -0.638 177.066 177.584 0.200 0.000 1.059 59 A CA 0.210 52.426 52.037 0.298 0.000 0.705 59 A CB 1.409 20.614 19.000 0.341 0.000 1.279 59 A HN 2.239 nan 8.150 nan 0.000 0.404 60 S N 0.539 116.330 115.700 0.152 0.000 2.439 60 S HA 0.500 4.968 4.470 -0.004 0.000 0.282 60 S C -0.248 174.475 174.600 0.205 0.000 1.170 60 S CA -0.261 58.031 58.200 0.154 0.000 1.054 60 S CB -0.749 62.509 63.200 0.096 0.000 0.956 60 S HN 0.904 nan 8.310 nan 0.000 0.490 61 c N 5.776 124.559 118.600 0.305 0.000 2.351 61 c HA 0.424 4.992 4.570 -0.004 0.000 0.326 61 c C -0.318 174.096 174.090 0.540 0.000 1.272 61 c CA -1.031 55.559 56.329 0.436 0.000 1.650 61 c CB -0.280 42.507 42.510 0.461 0.000 2.257 61 c HN 0.897 nan 8.230 nan 0.000 0.505 62 Y N 3.560 124.068 120.300 0.347 0.000 2.359 62 Y HA 0.293 4.841 4.550 -0.004 0.000 0.334 62 Y C 0.356 176.273 175.900 0.028 0.000 1.058 62 Y CA 0.220 58.419 58.100 0.165 0.000 1.244 62 Y CB 0.270 38.800 38.460 0.117 0.000 1.187 62 Y HN 0.736 nan 8.280 nan 0.000 0.510 63 N N 8.804 126.922 118.700 -0.970 0.000 2.462 63 N HA 0.246 4.984 4.740 -0.004 0.000 0.242 63 N C -2.094 172.647 175.510 -1.282 0.000 1.010 63 N CA -2.580 49.569 53.050 -1.500 0.000 0.939 63 N CB 1.373 38.797 38.487 -1.772 0.000 1.127 63 N HN 0.431 nan 8.380 nan 0.000 0.509 64 P HA -0.070 nan 4.420 nan 0.000 0.225 64 P C 0.781 177.871 177.300 -0.350 0.000 1.148 64 P CA 0.978 63.804 63.100 -0.456 0.000 0.779 64 P CB 0.437 32.044 31.700 -0.155 0.000 0.780 65 T N 0.841 115.137 114.554 -0.430 0.000 2.770 65 T HA -0.087 4.261 4.350 -0.004 0.000 0.263 65 T C 1.107 175.671 174.700 -0.226 0.000 1.039 65 T CA 1.960 63.898 62.100 -0.270 0.000 1.142 65 T CB -0.509 68.211 68.868 -0.248 0.000 0.868 65 T HN 0.345 nan 8.240 nan 0.000 0.435 66 D N -0.603 119.623 120.400 -0.289 0.000 2.431 66 D HA 0.283 4.921 4.640 -0.004 0.000 0.213 66 D C 1.344 177.533 176.300 -0.185 0.000 1.130 66 D CA 0.437 54.330 54.000 -0.178 0.000 0.834 66 D CB -0.534 40.202 40.800 -0.107 0.000 0.985 66 D HN 0.362 nan 8.370 nan 0.000 0.504 67 G N 0.145 108.758 108.800 -0.312 0.000 2.180 67 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.263 67 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.263 67 G C 0.078 174.894 174.900 -0.140 0.000 0.989 67 G CA 0.350 45.331 45.100 -0.198 0.000 0.692 67 G HN 0.394 nan 8.290 nan 0.000 0.526 68 Q N -0.072 119.566 119.800 -0.270 0.000 2.226 68 Q HA 0.661 4.999 4.340 -0.004 0.000 0.256 68 Q C -0.212 175.606 176.000 -0.303 0.000 0.962 68 Q CA -0.316 55.331 55.803 -0.259 0.000 0.887 68 Q CB 1.797 30.324 28.738 -0.352 0.000 1.282 68 Q HN 0.191 nan 8.270 nan 0.000 0.449 69 S N 1.200 116.739 115.700 -0.270 0.000 2.451 69 S HA 0.611 5.079 4.470 -0.004 0.000 0.301 69 S C -1.116 173.331 174.600 -0.256 0.000 1.116 69 S CA -0.447 57.709 58.200 -0.075 0.000 1.093 69 S CB 0.352 63.594 63.200 0.070 0.000 1.017 69 S HN 0.300 nan 8.310 nan 0.000 0.482 70 Y N 1.249 121.652 120.300 0.171 0.000 2.485 70 Y HA 0.546 5.094 4.550 -0.004 0.000 0.345 70 Y C -0.235 175.751 175.900 0.144 0.000 0.998 70 Y CA -1.153 57.052 58.100 0.174 0.000 1.059 70 Y CB 0.923 39.548 38.460 0.276 0.000 1.234 70 Y HN 0.451 nan 8.280 nan 0.000 0.461 71 L N 4.444 125.799 121.223 0.220 0.000 2.278 71 L HA 0.392 4.730 4.340 -0.004 0.000 0.287 71 L C -1.004 175.891 176.870 0.042 0.000 1.072 71 L CA -0.108 54.804 54.840 0.121 0.000 0.819 71 L CB -0.176 41.932 42.059 0.082 0.000 1.176 71 L HN 0.384 nan 8.230 nan 0.000 0.435 72 I N 5.165 125.696 120.570 -0.064 0.000 2.359 72 I HA 0.381 4.549 4.170 -0.004 0.000 0.294 72 I C 0.381 176.239 176.117 -0.433 0.000 0.987 72 I CA -0.564 60.543 61.300 -0.321 0.000 1.225 72 I CB 1.206 38.861 38.000 -0.575 0.000 1.366 72 I HN 0.700 nan 8.210 nan 0.000 0.466 73 A N 7.041 129.641 122.820 -0.368 0.000 2.341 73 A HA 0.419 4.737 4.320 -0.004 0.000 0.326 73 A C -0.836 176.582 177.584 -0.277 0.000 1.402 73 A CA -0.424 51.452 52.037 -0.269 0.000 0.957 73 A CB -0.399 18.507 19.000 -0.157 0.000 1.151 73 A HN 0.521 nan 8.150 nan 0.000 0.533 74 Y N 2.873 123.145 120.300 -0.047 0.000 2.532 74 Y HA 0.107 4.655 4.550 -0.004 0.000 0.337 74 Y C 1.192 177.112 175.900 0.034 0.000 1.274 74 Y CA 0.287 58.393 58.100 0.009 0.000 1.817 74 Y CB -0.275 38.211 38.460 0.043 0.000 1.769 74 Y HN 0.546 nan 8.280 nan 0.000 0.447 75 R N 1.275 121.850 120.500 0.127 0.000 2.490 75 R HA 0.190 4.527 4.340 -0.004 0.000 0.278 75 R C -0.612 175.798 176.300 0.184 0.000 1.069 75 R CA -0.590 55.590 56.100 0.134 0.000 1.080 75 R CB 0.729 31.067 30.300 0.063 0.000 1.030 75 R HN 0.385 nan 8.270 nan 0.000 0.491 76 D N 0.636 121.159 120.400 0.205 0.000 2.217 76 D HA 0.230 4.868 4.640 -0.004 0.000 0.248 76 D C -0.502 175.837 176.300 0.064 0.000 1.008 76 D CA -0.334 53.771 54.000 0.176 0.000 0.914 76 D CB 1.629 42.594 40.800 0.275 0.000 1.182 76 D HN 0.405 nan 8.370 nan 0.000 0.451 77 C N 1.723 121.013 119.300 -0.015 0.000 2.295 77 C HA 0.600 5.058 4.460 -0.004 0.000 0.331 77 C C 0.482 175.431 174.990 -0.069 0.000 1.280 77 C CA -0.708 58.282 59.018 -0.046 0.000 1.746 77 C CB -0.601 27.110 27.740 -0.049 0.000 2.328 77 C HN 0.565 nan 8.230 nan 0.000 0.521 78 c N 0.850 119.419 118.600 -0.053 0.000 3.028 78 c HA 0.948 5.516 4.570 -0.004 0.000 0.338 78 c C 1.185 175.270 174.090 -0.008 0.000 1.366 78 c CA 0.384 56.699 56.329 -0.023 0.000 1.610 78 c CB 0.653 43.163 42.510 0.000 0.000 2.063 78 c HN 1.246 nan 8.230 nan 0.000 0.463 79 G N -0.527 108.306 108.800 0.054 0.000 2.141 79 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.231 79 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.231 79 G C -0.689 174.371 174.900 0.267 0.000 0.984 79 G CA 0.371 45.537 45.100 0.111 0.000 0.660 79 G HN 0.661 nan 8.290 nan 0.000 0.525 80 Y N -0.435 119.805 120.300 -0.100 0.000 2.553 80 Y HA 0.661 5.210 4.550 -0.002 0.000 0.347 80 Y C 0.187 176.092 175.900 0.007 0.000 1.019 80 Y CA -1.925 56.098 58.100 -0.128 0.000 1.032 80 Y CB 1.450 39.638 38.460 -0.454 0.000 1.284 80 Y HN 0.119 nan 8.280 nan 0.000 0.466 81 N N 0.231 119.005 118.700 0.125 0.000 2.444 81 N HA 0.170 4.908 4.740 -0.004 0.000 0.255 81 N C -0.879 174.771 175.510 0.233 0.000 1.255 81 N CA -0.105 53.019 53.050 0.124 0.000 0.933 81 N CB 0.830 39.343 38.487 0.043 0.000 1.143 81 N HN 0.370 nan 8.380 nan 0.000 0.453 82 V N 1.838 121.845 119.914 0.156 0.000 2.681 82 V HA -0.105 4.013 4.120 -0.004 0.000 0.306 82 V C 1.907 178.034 176.094 0.056 0.000 1.077 82 V CA 0.618 62.979 62.300 0.103 0.000 1.224 82 V CB -0.374 31.526 31.823 0.128 0.000 0.879 82 V HN 0.832 nan 8.190 nan 0.000 0.494 83 S N 2.868 118.466 115.700 -0.170 0.000 2.383 83 S HA -0.044 4.424 4.470 -0.004 0.000 0.229 83 S C 1.802 176.388 174.600 -0.023 0.000 1.030 83 S CA 1.305 59.422 58.200 -0.137 0.000 1.002 83 S CB -0.671 62.270 63.200 -0.432 0.000 0.829 83 S HN 2.481 nan 8.310 nan 0.000 0.467 84 G N 1.025 109.808 108.800 -0.028 0.000 2.179 84 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.260 84 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.260 84 G C 0.100 174.996 174.900 -0.007 0.000 0.977 84 G CA 0.240 45.341 45.100 0.001 0.000 0.641 84 G HN 0.639 nan 8.290 nan 0.000 0.533 85 R N -0.955 119.528 120.500 -0.028 0.000 2.514 85 R HA 0.541 4.878 4.340 -0.004 0.000 0.301 85 R C 0.689 176.972 176.300 -0.028 0.000 0.962 85 R CA -0.040 56.048 56.100 -0.021 0.000 0.882 85 R CB 1.253 31.542 30.300 -0.019 0.000 1.143 85 R HN 0.686 nan 8.270 nan 0.000 0.452 86 c N 2.344 120.936 118.600 -0.013 0.000 3.690 86 c HA -0.080 4.488 4.570 -0.004 0.000 0.295 86 c C -1.835 172.246 174.090 -0.016 0.000 1.283 86 c CA -0.691 55.632 56.329 -0.011 0.000 2.212 86 c CB -2.147 40.352 42.510 -0.018 0.000 1.407 86 c HN 0.627 nan 8.230 nan 0.000 0.595 87 P HA 0.537 nan 4.420 nan 0.000 0.279 87 P C -0.223 177.074 177.300 -0.005 0.000 1.239 87 P CA 0.134 63.231 63.100 -0.005 0.000 0.789 87 P CB 1.047 32.748 31.700 0.001 0.000 0.933 88 c N 2.950 121.537 118.600 -0.023 0.000 3.086 88 c HA 0.644 5.212 4.570 -0.004 0.000 0.311 88 c C -0.833 173.227 174.090 -0.051 0.000 1.260 88 c CA -0.405 55.914 56.329 -0.016 0.000 1.426 88 c CB 1.612 44.109 42.510 -0.021 0.000 1.826 88 c HN 0.581 nan 8.230 nan 0.000 0.474 89 L N 3.956 125.153 121.223 -0.043 0.000 2.555 89 L HA 0.579 4.917 4.340 -0.004 0.000 0.264 89 L C -1.458 175.352 176.870 -0.100 0.000 0.972 89 L CA 0.013 54.801 54.840 -0.087 0.000 0.876 89 L CB 0.662 42.678 42.059 -0.072 0.000 1.216 89 L HN 0.751 nan 8.230 nan 0.000 0.415 90 N N 2.118 120.709 118.700 -0.183 0.000 2.292 90 N HA 0.719 5.457 4.740 -0.004 0.000 0.303 90 N C -0.396 174.946 175.510 -0.281 0.000 1.140 90 N CA -0.077 52.802 53.050 -0.286 0.000 0.788 90 N CB 2.283 40.465 38.487 -0.507 0.000 1.361 90 N HN 0.552 nan 8.380 nan 0.000 0.489 91 T N -2.607 111.789 114.554 -0.264 0.000 3.633 91 T HA 0.192 4.540 4.350 -0.004 0.000 0.278 91 T C -0.400 174.200 174.700 -0.167 0.000 0.991 91 T CA -0.597 61.392 62.100 -0.184 0.000 1.036 91 T CB -0.027 68.772 68.868 -0.115 0.000 1.148 91 T HN 0.132 nan 8.240 nan 0.000 0.501 92 E N 1.800 121.861 120.200 -0.232 0.000 2.383 92 E HA 0.354 4.702 4.350 -0.004 0.000 0.257 92 E C 1.472 178.012 176.600 -0.100 0.000 1.079 92 E CA 0.985 57.293 56.400 -0.154 0.000 0.934 92 E CB 0.347 29.938 29.700 -0.183 0.000 0.978 92 E HN 0.826 nan 8.360 nan 0.000 0.462 93 G N 3.344 112.084 108.800 -0.099 0.000 2.168 93 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.263 93 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.263 93 G C 0.359 175.168 174.900 -0.152 0.000 0.977 93 G CA 0.360 45.370 45.100 -0.151 0.000 0.659 93 G HN 0.508 nan 8.290 nan 0.000 0.533 94 E N 0.274 120.425 120.200 -0.081 0.000 2.366 94 E HA 0.361 4.709 4.350 -0.004 0.000 0.266 94 E C -0.048 176.535 176.600 -0.028 0.000 1.015 94 E CA -0.101 56.285 56.400 -0.023 0.000 0.906 94 E CB 0.368 30.046 29.700 -0.038 0.000 0.979 94 E HN 0.182 nan 8.360 nan 0.000 0.443 95 L N 6.281 127.516 121.223 0.020 0.000 2.334 95 L HA 0.464 4.802 4.340 -0.004 0.000 0.270 95 L C -2.068 174.758 176.870 -0.075 0.000 1.018 95 L CA -2.287 52.531 54.840 -0.038 0.000 0.811 95 L CB 0.962 43.011 42.059 -0.015 0.000 1.271 95 L HN 0.459 nan 8.230 nan 0.000 0.443 96 P HA -0.027 nan 4.420 nan 0.000 0.271 96 P C 0.960 178.149 177.300 -0.186 0.000 1.238 96 P CA -0.114 62.887 63.100 -0.166 0.000 0.794 96 P CB 0.529 32.138 31.700 -0.152 0.000 0.959 97 V N 1.539 121.435 119.914 -0.029 0.000 2.568 97 V HA -0.242 3.876 4.120 -0.004 0.000 0.253 97 V C 1.539 177.668 176.094 0.058 0.000 1.072 97 V CA 1.806 64.124 62.300 0.029 0.000 1.084 97 V CB -1.533 30.326 31.823 0.059 0.000 0.676 97 V HN 0.573 nan 8.190 nan 0.000 0.469 98 Y N -0.503 119.834 120.300 0.061 0.000 2.632 98 Y HA 0.293 4.841 4.550 -0.004 0.000 0.301 98 Y C 1.340 177.284 175.900 0.074 0.000 1.172 98 Y CA -0.073 58.061 58.100 0.056 0.000 1.328 98 Y CB -0.194 38.291 38.460 0.042 0.000 1.016 98 Y HN 0.049 nan 8.280 nan 0.000 0.529 99 R N 1.745 122.132 120.500 -0.189 0.000 2.782 99 R HA 0.217 4.554 4.340 -0.004 0.000 0.293 99 R C -2.183 174.124 176.300 0.012 0.000 1.333 99 R CA -2.025 54.029 56.100 -0.077 0.000 1.479 99 R CB 0.147 30.367 30.300 -0.134 0.000 1.306 99 R HN 0.213 nan 8.270 nan 0.000 0.654 100 P HA -0.261 nan 4.420 nan 0.000 0.218 100 P C 1.009 178.404 177.300 0.158 0.000 1.152 100 P CA 1.440 64.654 63.100 0.190 0.000 0.857 100 P CB 0.301 32.141 31.700 0.234 0.000 0.787 101 E N -0.197 119.941 120.200 -0.104 0.000 2.273 101 E HA -0.182 4.166 4.350 -0.004 0.000 0.198 101 E C 0.860 177.128 176.600 -0.552 0.000 1.002 101 E CA 1.196 57.338 56.400 -0.429 0.000 0.828 101 E CB -0.920 28.380 29.700 -0.667 0.000 0.747 101 E HN 0.321 nan 8.360 nan 0.000 0.491 102 F N 0.544 120.515 119.950 0.035 0.000 2.724 102 F HA 0.443 4.968 4.527 -0.003 0.000 0.310 102 F C 0.670 176.510 175.800 0.066 0.000 1.107 102 F CA -0.510 57.509 58.000 0.032 0.000 1.218 102 F CB 0.627 39.623 39.000 -0.005 0.000 1.042 102 F HN -0.018 nan 8.300 nan 0.000 0.540 103 A N 1.201 124.182 122.820 0.270 0.000 2.289 103 A HA 0.379 4.697 4.320 -0.004 0.000 0.298 103 A C 0.800 178.568 177.584 0.308 0.000 1.208 103 A CA -0.424 51.746 52.037 0.222 0.000 0.845 103 A CB -0.109 18.989 19.000 0.164 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.042 119.834 118.700 0.152 0.000 2.238 104 N HA 0.018 4.756 4.740 -0.004 0.000 0.222 104 N C -0.818 174.675 175.510 -0.029 0.000 1.133 104 N CA -0.332 52.789 53.050 0.118 0.000 0.854 104 N CB 0.513 39.000 38.487 -0.000 0.000 1.041 104 N HN 0.525 nan 8.380 nan 0.000 0.510 105 D N 0.865 121.226 120.400 -0.065 0.000 2.354 105 D HA 0.170 4.808 4.640 -0.004 0.000 0.209 105 D C 0.624 176.791 176.300 -0.221 0.000 1.015 105 D CA 0.083 54.002 54.000 -0.135 0.000 0.867 105 D CB 0.878 41.620 40.800 -0.098 0.000 0.933 105 D HN 0.395 nan 8.370 nan 0.000 0.520 106 I N 2.029 122.420 120.570 -0.299 0.000 2.588 106 I HA -0.028 4.140 4.170 -0.004 0.000 0.283 106 I C 0.497 176.182 176.117 -0.720 0.000 1.119 106 I CA -0.384 60.569 61.300 -0.578 0.000 1.419 106 I CB 1.134 38.564 38.000 -0.949 0.000 1.394 106 I HN -0.257 nan 8.210 nan 0.000 0.562 107 I N 6.217 126.443 120.570 -0.573 0.000 2.329 107 I HA -0.033 4.135 4.170 -0.004 0.000 0.295 107 I C -0.231 175.579 176.117 -0.511 0.000 1.109 107 I CA -0.157 60.899 61.300 -0.408 0.000 1.297 107 I CB -0.556 37.282 38.000 -0.270 0.000 1.433 107 I HN 0.586 nan 8.210 nan 0.000 0.509 108 W N 5.824 127.085 121.300 -0.065 0.000 1.606 108 W HA 0.176 4.834 4.660 -0.003 0.000 0.455 108 W C 0.793 177.264 176.519 -0.080 0.000 0.711 108 W CA -0.569 56.752 57.345 -0.040 0.000 1.876 108 W CB 0.373 29.881 29.460 0.080 0.000 1.776 108 W HN 0.557 nan 8.180 nan 0.000 0.229 109 c N 0.649 119.163 118.600 -0.143 0.000 3.183 109 c HA 0.199 4.767 4.570 -0.004 0.000 0.285 109 c C 0.788 174.834 174.090 -0.073 0.000 1.313 109 c CA -0.693 55.579 56.329 -0.094 0.000 1.711 109 c CB -1.413 41.013 42.510 -0.140 0.000 2.135 109 c HN 0.217 nan 8.230 nan 0.000 0.651 110 F N 1.422 121.478 119.950 0.178 0.000 2.607 110 F HA 0.395 4.920 4.527 -0.004 0.000 0.374 110 F C 1.601 177.468 175.800 0.112 0.000 1.104 110 F CA 1.775 59.858 58.000 0.139 0.000 1.296 110 F CB -0.237 38.870 39.000 0.180 0.000 1.085 110 F HN 0.408 nan 8.300 nan 0.000 0.584 111 G N 0.875 109.831 108.800 0.259 0.000 2.195 111 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.246 111 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.246 111 G C 0.301 175.261 174.900 0.101 0.000 0.984 111 G CA -0.224 44.969 45.100 0.155 0.000 0.633 111 G HN 1.095 nan 8.290 nan 0.000 0.525 112 A N 0.201 123.075 122.820 0.091 0.000 2.425 112 A HA 0.608 4.925 4.320 -0.004 0.000 0.242 112 A C 0.540 178.149 177.584 0.042 0.000 1.077 112 A CA 0.452 52.521 52.037 0.052 0.000 0.781 112 A CB 0.230 19.251 19.000 0.035 0.000 1.020 112 A HN 0.553 nan 8.150 nan 0.000 0.494 113 E N 0.845 121.061 120.200 0.026 0.000 2.415 113 E HA 0.237 4.585 4.350 -0.004 0.000 0.262 113 E C -0.108 176.505 176.600 0.023 0.000 1.038 113 E CA 0.825 57.239 56.400 0.022 0.000 0.921 113 E CB 0.141 29.848 29.700 0.011 0.000 0.950 113 E HN 0.579 nan 8.360 nan 0.000 0.438 114 D N 1.704 122.118 120.400 0.024 0.000 3.059 114 D HA -0.204 4.434 4.640 -0.004 0.000 0.220 114 D C -0.723 175.593 176.300 0.028 0.000 1.169 114 D CA 1.297 55.311 54.000 0.023 0.000 0.902 114 D CB -1.079 39.733 40.800 0.019 0.000 1.116 114 D HN 0.677 nan 8.370 nan 0.000 0.417 115 D N -2.428 117.994 120.400 0.037 0.000 2.837 115 D HA -0.197 4.441 4.640 -0.004 0.000 0.230 115 D C 0.434 176.753 176.300 0.031 0.000 1.152 115 D CA 1.275 55.302 54.000 0.045 0.000 0.736 115 D CB -1.533 39.295 40.800 0.046 0.000 1.084 115 D HN 0.692 nan 8.370 nan 0.000 0.429 116 A N 0.116 122.950 122.820 0.023 0.000 2.524 116 A HA 0.281 4.599 4.320 -0.004 0.000 0.250 116 A C 1.337 178.919 177.584 -0.004 0.000 1.078 116 A CA 0.421 52.467 52.037 0.015 0.000 0.761 116 A CB 0.346 19.357 19.000 0.017 0.000 1.012 116 A HN 0.181 nan 8.150 nan 0.000 0.500 117 M N 1.907 121.499 119.600 -0.014 0.000 2.289 117 M HA 0.074 4.552 4.480 -0.004 0.000 0.335 117 M C 0.717 176.999 176.300 -0.030 0.000 0.961 117 M CA 0.367 55.632 55.300 -0.058 0.000 1.018 117 M CB -0.491 32.066 32.600 -0.072 0.000 1.678 117 M HN 0.821 nan 8.290 nan 0.000 0.589 118 T N -1.111 113.451 114.554 0.014 0.000 2.897 118 T HA 0.327 4.675 4.350 -0.004 0.000 0.294 118 T C -0.576 174.179 174.700 0.092 0.000 1.004 118 T CA -0.385 61.746 62.100 0.052 0.000 1.106 118 T CB 1.385 70.286 68.868 0.056 0.000 0.949 118 T HN 0.178 nan 8.240 nan 0.000 0.520 119 Y N 2.150 122.459 120.300 0.015 0.000 2.336 119 Y HA 0.328 4.875 4.550 -0.005 0.000 0.335 119 Y C 0.922 176.888 175.900 0.110 0.000 1.046 119 Y CA -0.379 57.741 58.100 0.033 0.000 1.198 119 Y CB 0.872 39.323 38.460 -0.015 0.000 1.182 119 Y HN 0.994 nan 8.280 nan 0.000 0.502 120 H N 4.028 122.610 119.070 -0.812 0.000 2.338 120 H HA 0.296 4.851 4.556 -0.003 0.000 0.291 120 H C -0.255 174.581 175.328 -0.820 0.000 0.989 120 H CA 0.905 56.622 56.048 -0.552 0.000 1.281 120 H CB 0.427 30.031 29.762 -0.263 0.000 1.484 120 H HN 0.707 nan 8.280 nan 0.000 0.576 121 c N -1.533 116.464 118.600 -1.006 0.000 3.295 121 c HA 0.729 5.296 4.570 -0.004 0.000 0.341 121 c C -0.838 173.120 174.090 -0.221 0.000 1.418 121 c CA -0.673 55.291 56.329 -0.609 0.000 1.240 121 c CB 1.399 43.668 42.510 -0.402 0.000 1.562 121 c HN 0.408 nan 8.230 nan 0.000 0.457 122 T N 1.715 116.299 114.554 0.050 0.000 2.841 122 T HA 0.693 5.041 4.350 -0.004 0.000 0.283 122 T C -0.104 174.667 174.700 0.117 0.000 1.000 122 T CA -0.289 61.910 62.100 0.166 0.000 0.977 122 T CB 1.161 70.184 68.868 0.258 0.000 0.979 122 T HN 0.920 nan 8.240 nan 0.000 0.446 123 I N -0.786 119.863 120.570 0.132 0.000 2.793 123 I HA 0.746 4.914 4.170 -0.004 0.000 0.313 123 I C -0.091 176.110 176.117 0.139 0.000 0.998 123 I CA -0.752 60.611 61.300 0.105 0.000 1.140 123 I CB 1.790 39.819 38.000 0.048 0.000 1.327 123 I HN 0.407 nan 8.210 nan 0.000 0.491 124 S N 3.656 119.418 115.700 0.104 0.000 2.143 124 S HA 0.369 4.836 4.470 -0.004 0.000 0.188 124 S C -2.405 172.116 174.600 -0.131 0.000 1.431 124 S CA -0.926 57.275 58.200 0.001 0.000 1.253 124 S CB -0.141 63.175 63.200 0.194 0.000 1.137 124 S HN 0.573 nan 8.310 nan 0.000 0.457 125 P HA 0.381 nan 4.420 nan 0.000 0.281 125 P C -0.495 176.714 177.300 -0.152 0.000 1.249 125 P CA -0.511 62.518 63.100 -0.119 0.000 0.810 125 P CB 1.058 32.713 31.700 -0.075 0.000 1.008 126 I N 2.203 122.710 120.570 -0.106 0.000 2.395 126 I HA 0.066 4.234 4.170 -0.004 0.000 0.289 126 I C 1.507 177.618 176.117 -0.010 0.000 1.023 126 I CA -0.375 60.896 61.300 -0.048 0.000 1.350 126 I CB 1.534 39.525 38.000 -0.015 0.000 1.409 126 I HN 0.185 nan 8.210 nan 0.000 0.507 127 V N 2.054 121.973 119.914 0.009 0.000 3.477 127 V HA 0.693 4.811 4.120 -0.004 0.000 0.297 127 V C 0.459 176.579 176.094 0.044 0.000 1.433 127 V CA 0.243 62.548 62.300 0.008 0.000 1.052 127 V CB -0.183 31.624 31.823 -0.026 0.000 0.895 127 V HN 0.939 nan 8.190 nan 0.000 0.438 128 G N -0.292 108.567 108.800 0.099 0.000 2.321 128 G HA2 0.270 4.228 3.960 -0.004 0.000 0.298 128 G HA3 0.270 4.228 3.960 -0.004 0.000 0.298 128 G C -1.544 173.444 174.900 0.146 0.000 1.385 128 G CA -0.971 44.194 45.100 0.108 0.000 0.856 128 G HN 0.148 nan 8.290 nan 0.000 0.584 129 K N -0.302 120.131 120.400 0.056 0.000 2.118 129 K HA 0.719 5.037 4.320 -0.004 0.000 0.264 129 K C 0.467 177.034 176.600 -0.056 0.000 1.000 129 K CA 0.233 56.464 56.287 -0.094 0.000 0.929 129 K CB 1.565 33.970 32.500 -0.159 0.000 1.021 129 K HN 0.844 nan 8.250 nan 0.000 0.463 130 A N 1.215 123.979 122.820 -0.093 0.000 2.578 130 A HA 0.603 4.921 4.320 -0.004 0.000 0.255 130 A C -0.495 177.066 177.584 -0.038 0.000 1.251 130 A CA -0.576 51.448 52.037 -0.021 0.000 0.882 130 A CB 0.927 19.948 19.000 0.035 0.000 1.416 130 A HN 0.644 nan 8.150 nan 0.000 0.462 131 S N 0.000 115.696 115.700 -0.007 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 131 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 131 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517