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 3l4m_1_E 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 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.123 62.100 0.038 0.000 1.349 7 T CB 0.000 68.884 68.868 0.027 0.000 0.612 8 D N 3.488 123.910 120.400 0.037 0.000 2.352 8 D HA 0.251 4.890 4.640 -0.001 0.000 0.245 8 D C -1.146 175.185 176.300 0.053 0.000 1.224 8 D CA -1.835 52.188 54.000 0.038 0.000 0.879 8 D CB 1.734 42.553 40.800 0.032 0.000 1.057 8 D HN 0.187 nan 8.370 nan 0.000 0.491 9 P HA -0.059 nan 4.420 nan 0.000 0.223 9 P C 0.935 178.276 177.300 0.067 0.000 1.151 9 P CA 0.585 63.723 63.100 0.064 0.000 0.787 9 P CB 0.461 32.190 31.700 0.049 0.000 0.788 10 R N -0.521 120.010 120.500 0.052 0.000 2.280 10 R HA 0.302 4.641 4.340 -0.001 0.000 0.195 10 R C 1.077 177.410 176.300 0.056 0.000 0.935 10 R CA -0.095 56.033 56.100 0.048 0.000 1.033 10 R CB -0.033 30.286 30.300 0.033 0.000 0.964 10 R HN 0.124 nan 8.270 nan 0.000 0.489 11 A N 1.867 124.724 122.820 0.062 0.000 2.425 11 A HA 0.045 4.364 4.320 -0.001 0.000 0.242 11 A C -0.055 177.587 177.584 0.097 0.000 1.077 11 A CA -0.211 51.864 52.037 0.064 0.000 0.781 11 A CB 0.223 19.253 19.000 0.050 0.000 1.020 11 A HN 0.158 nan 8.150 nan 0.000 0.494 12 K N 0.928 121.380 120.400 0.087 0.000 2.489 12 K HA -0.022 4.297 4.320 -0.001 0.000 0.278 12 K C -0.504 176.203 176.600 0.179 0.000 1.000 12 K CA -0.005 56.356 56.287 0.124 0.000 1.012 12 K CB 0.280 32.828 32.500 0.080 0.000 0.903 12 K HN 0.656 nan 8.250 nan 0.000 0.485 13 W N 4.931 126.250 121.300 0.031 0.000 2.216 13 W HA 0.226 4.885 4.660 -0.002 0.000 0.326 13 W C -1.108 175.443 176.519 0.054 0.000 1.319 13 W CA -0.290 57.084 57.345 0.049 0.000 1.213 13 W CB 0.662 30.158 29.460 0.060 0.000 1.171 13 W HN 0.165 nan 8.180 nan 0.000 0.557 14 V N 9.508 129.126 119.914 -0.494 0.000 2.349 14 V HA 0.274 4.393 4.120 -0.001 0.000 0.284 14 V C -1.686 173.962 176.094 -0.744 0.000 1.014 14 V CA -1.964 60.088 62.300 -0.413 0.000 0.826 14 V CB 0.962 32.654 31.823 -0.217 0.000 1.009 14 V HN 0.458 nan 8.190 nan 0.000 0.431 15 P HA 0.336 nan 4.420 nan 0.000 0.271 15 P C -1.112 176.063 177.300 -0.208 0.000 1.218 15 P CA -0.273 62.490 63.100 -0.561 0.000 0.780 15 P CB 0.934 32.601 31.700 -0.055 0.000 0.901 16 Q N -0.066 119.679 119.800 -0.092 0.000 2.433 16 Q HA 0.550 4.889 4.340 -0.001 0.000 0.279 16 Q C -1.019 175.076 176.000 0.158 0.000 1.105 16 Q CA -0.598 55.219 55.803 0.024 0.000 0.815 16 Q CB 1.019 29.777 28.738 0.034 0.000 1.403 16 Q HN 0.156 nan 8.270 nan 0.000 0.435 17 D N 0.074 120.577 120.400 0.170 0.000 2.892 17 D HA 0.189 4.828 4.640 -0.001 0.000 0.291 17 D C -0.515 175.956 176.300 0.285 0.000 1.341 17 D CA -0.032 54.160 54.000 0.320 0.000 0.844 17 D CB -0.106 40.768 40.800 0.124 0.000 1.093 17 D HN 0.683 nan 8.370 nan 0.000 0.480 18 N N -0.980 117.868 118.700 0.247 0.000 2.166 18 N HA 0.128 4.868 4.740 -0.001 0.000 0.213 18 N C -0.738 174.831 175.510 0.097 0.000 1.222 18 N CA -0.364 52.771 53.050 0.141 0.000 0.900 18 N CB 0.753 39.289 38.487 0.082 0.000 1.055 18 N HN -0.054 nan 8.380 nan 0.000 0.515 19 D N 0.435 120.904 120.400 0.115 0.000 2.591 19 D HA 0.093 4.733 4.640 -0.001 0.000 0.222 19 D C 0.454 176.663 176.300 -0.152 0.000 1.360 19 D CA -0.639 53.352 54.000 -0.013 0.000 0.967 19 D CB 0.958 41.778 40.800 0.033 0.000 1.456 19 D HN 0.175 nan 8.370 nan 0.000 0.588 20 I N 0.652 120.947 120.570 -0.457 0.000 2.830 20 I HA -0.001 4.168 4.170 -0.001 0.000 0.263 20 I C 1.093 177.142 176.117 -0.113 0.000 1.230 20 I CA 0.587 61.419 61.300 -0.781 0.000 1.480 20 I CB 0.032 37.553 38.000 -0.798 0.000 1.095 20 I HN 0.236 nan 8.210 nan 0.000 0.455 21 Q N 1.820 121.597 119.800 -0.040 0.000 2.444 21 Q HA 0.319 4.658 4.340 -0.001 0.000 0.206 21 Q C 0.678 176.742 176.000 0.106 0.000 0.948 21 Q CA 0.197 56.027 55.803 0.045 0.000 0.946 21 Q CB 0.209 28.953 28.738 0.009 0.000 1.027 21 Q HN 0.707 nan 8.270 nan 0.000 0.513 22 A N -0.548 122.369 122.820 0.162 0.000 2.306 22 A HA 0.219 4.538 4.320 -0.001 0.000 0.330 22 A C 0.648 178.424 177.584 0.319 0.000 1.146 22 A CA -0.707 51.441 52.037 0.186 0.000 0.827 22 A CB 0.976 20.063 19.000 0.146 0.000 1.178 22 A HN 0.354 nan 8.150 nan 0.000 0.490 23 C N 0.505 119.967 119.300 0.269 0.000 2.472 23 C HA -0.029 4.431 4.460 -0.001 0.000 0.278 23 C C 1.516 176.811 174.990 0.509 0.000 1.447 23 C CA 1.100 60.330 59.018 0.352 0.000 1.773 23 C CB -1.323 26.567 27.740 0.250 0.000 1.793 23 C HN 0.909 nan 8.230 nan 0.000 0.544 24 D N -1.331 119.269 120.400 0.334 0.000 2.340 24 D HA -0.038 4.601 4.640 -0.001 0.000 0.217 24 D C 0.406 176.802 176.300 0.160 0.000 1.081 24 D CA -0.406 53.677 54.000 0.137 0.000 0.842 24 D CB -0.738 39.952 40.800 -0.182 0.000 0.934 24 D HN 0.493 nan 8.370 nan 0.000 0.511 25 Y N 2.691 123.100 120.300 0.181 0.000 2.717 25 Y HA -0.018 4.532 4.550 0.000 0.000 0.330 25 Y C 1.781 177.753 175.900 0.120 0.000 1.217 25 Y CA -0.873 57.246 58.100 0.032 0.000 1.506 25 Y CB 0.525 38.864 38.460 -0.201 0.000 1.268 25 Y HN 0.144 nan 8.280 nan 0.000 0.561 26 W N 6.016 126.908 121.300 -0.679 0.000 2.325 26 W HA -0.211 4.447 4.660 -0.002 0.000 0.299 26 W C 0.898 177.348 176.519 -0.115 0.000 1.215 26 W CA 1.652 58.857 57.345 -0.234 0.000 1.244 26 W CB -0.569 28.718 29.460 -0.289 0.000 1.140 26 W HN 0.606 nan 8.180 nan 0.000 0.523 27 R N -0.043 119.624 120.500 -1.387 0.000 2.280 27 R HA -0.092 4.247 4.340 -0.001 0.000 0.207 27 R C 1.133 177.383 176.300 -0.083 0.000 1.043 27 R CA 0.921 56.459 56.100 -0.937 0.000 1.006 27 R CB -0.545 29.113 30.300 -1.069 0.000 0.885 27 R HN 0.259 nan 8.270 nan 0.000 0.467 28 H N -0.229 118.915 119.070 0.124 0.000 2.592 28 H HA 0.030 4.585 4.556 -0.002 0.000 0.291 28 H C 1.854 177.204 175.328 0.037 0.000 1.052 28 H CA -0.576 55.609 56.048 0.227 0.000 1.175 28 H CB -0.587 29.335 29.762 0.266 0.000 1.378 28 H HN 0.340 nan 8.280 nan 0.000 0.576 29 c N -1.409 117.222 118.600 0.051 0.000 2.432 29 c HA 0.067 4.636 4.570 -0.001 0.000 0.282 29 c C 1.740 175.612 174.090 -0.364 0.000 1.388 29 c CA 0.564 56.581 56.329 -0.520 0.000 1.777 29 c CB -0.459 41.857 42.510 -0.323 0.000 1.882 29 c HN 0.395 nan 8.230 nan 0.000 0.520 30 S N -0.480 115.147 115.700 -0.123 0.000 2.901 30 S HA 0.435 4.904 4.470 -0.001 0.000 0.248 30 S C -0.157 174.062 174.600 -0.635 0.000 1.021 30 S CA -0.514 57.530 58.200 -0.260 0.000 1.090 30 S CB -0.480 62.693 63.200 -0.044 0.000 1.039 30 S HN 0.604 nan 8.310 nan 0.000 0.514 31 I N 2.008 122.236 120.570 -0.569 0.000 2.575 31 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 31 I C -0.624 175.302 176.117 -0.318 0.000 1.085 31 I CA 0.143 61.103 61.300 -0.566 0.000 1.403 31 I CB 0.701 38.516 38.000 -0.309 0.000 1.409 31 I HN 0.150 nan 8.210 nan 0.000 0.557 32 D N 5.430 125.669 120.400 -0.268 0.000 2.421 32 D HA 0.613 5.252 4.640 -0.001 0.000 0.254 32 D C -0.197 175.967 176.300 -0.227 0.000 1.238 32 D CA 0.405 54.280 54.000 -0.208 0.000 0.919 32 D CB 1.044 41.725 40.800 -0.198 0.000 1.152 32 D HN 0.816 nan 8.370 nan 0.000 0.552 33 G N 3.451 112.154 108.800 -0.162 0.000 2.174 33 G HA2 0.009 3.968 3.960 -0.001 0.000 0.070 33 G HA3 0.009 3.968 3.960 -0.001 0.000 0.070 33 G C -1.315 173.607 174.900 0.036 0.000 1.120 33 G CA -0.685 44.355 45.100 -0.101 0.000 1.194 33 G HN 0.507 nan 8.290 nan 0.000 0.435 34 N N -0.452 118.332 118.700 0.140 0.000 2.277 34 N HA 0.652 5.392 4.740 -0.001 0.000 0.286 34 N C -0.797 174.682 175.510 -0.051 0.000 1.140 34 N CA -0.594 52.464 53.050 0.015 0.000 0.799 34 N CB 2.283 40.762 38.487 -0.013 0.000 1.596 34 N HN 0.578 nan 8.380 nan 0.000 0.473 35 I N 0.911 121.416 120.570 -0.109 0.000 2.396 35 I HA 0.051 4.220 4.170 -0.001 0.000 0.289 35 I C 1.512 177.575 176.117 -0.089 0.000 1.056 35 I CA -0.405 60.811 61.300 -0.140 0.000 1.365 35 I CB 0.724 38.616 38.000 -0.180 0.000 1.407 35 I HN 0.768 nan 8.210 nan 0.000 0.509 36 C N 4.680 123.939 119.300 -0.067 0.000 2.411 36 C HA -0.189 4.270 4.460 -0.001 0.000 0.279 36 C C 2.264 177.232 174.990 -0.037 0.000 1.288 36 C CA 1.460 60.443 59.018 -0.058 0.000 1.764 36 C CB -0.819 26.902 27.740 -0.032 0.000 1.974 36 C HN 0.991 nan 8.230 nan 0.000 0.498 37 D N -0.536 119.849 120.400 -0.026 0.000 2.228 37 D HA -0.133 4.506 4.640 -0.001 0.000 0.203 37 D C 1.750 178.037 176.300 -0.023 0.000 0.988 37 D CA 1.602 55.588 54.000 -0.023 0.000 0.864 37 D CB -0.241 40.543 40.800 -0.026 0.000 0.928 37 D HN 0.640 nan 8.370 nan 0.000 0.469 38 C N -0.334 118.948 119.300 -0.029 0.000 2.697 38 C HA 0.256 4.715 4.460 -0.001 0.000 0.267 38 C C 1.484 176.464 174.990 -0.017 0.000 1.278 38 C CA 0.372 59.377 59.018 -0.022 0.000 1.708 38 C CB -1.120 26.604 27.740 -0.026 0.000 1.860 38 C HN 0.384 nan 8.230 nan 0.000 0.589 39 S N -0.942 114.749 115.700 -0.014 0.000 2.843 39 S HA 0.492 4.961 4.470 -0.001 0.000 0.249 39 S C 0.928 175.558 174.600 0.050 0.000 1.047 39 S CA 0.584 58.804 58.200 0.032 0.000 1.042 39 S CB 0.077 63.303 63.200 0.045 0.000 0.936 39 S HN 0.840 nan 8.310 nan 0.000 0.531 40 G N -0.042 108.767 108.800 0.014 0.000 2.179 40 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.220 40 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.220 40 G C 0.577 175.468 174.900 -0.014 0.000 0.990 40 G CA -0.156 44.946 45.100 0.003 0.000 0.646 40 G HN 1.041 nan 8.290 nan 0.000 0.517 41 G N -0.100 108.691 108.800 -0.015 0.000 2.582 41 G HA2 0.819 4.778 3.960 -0.001 0.000 0.232 41 G HA3 0.819 4.778 3.960 -0.001 0.000 0.232 41 G C 0.533 175.420 174.900 -0.023 0.000 1.458 41 G CA 1.056 46.141 45.100 -0.025 0.000 1.062 41 G HN 1.744 nan 8.290 nan 0.000 0.566 42 S N -2.247 113.439 115.700 -0.022 0.000 2.840 42 S HA 0.389 4.858 4.470 -0.001 0.000 0.307 42 S C 0.946 175.536 174.600 -0.017 0.000 1.180 42 S CA -0.119 58.067 58.200 -0.024 0.000 0.846 42 S CB 0.972 64.157 63.200 -0.025 0.000 1.233 42 S HN 0.692 nan 8.310 nan 0.000 0.548 43 L N 1.462 122.671 121.223 -0.023 0.000 2.043 43 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 43 L C 1.918 178.793 176.870 0.009 0.000 1.075 43 L CA 2.916 57.753 54.840 -0.005 0.000 0.752 43 L CB -0.941 41.094 42.059 -0.041 0.000 0.891 43 L HN 1.086 nan 8.230 nan 0.000 0.432 44 T N -3.722 110.826 114.554 -0.010 0.000 3.252 44 T HA 0.343 4.692 4.350 -0.001 0.000 0.286 44 T C 0.180 174.871 174.700 -0.015 0.000 1.013 44 T CA -0.631 61.462 62.100 -0.013 0.000 0.914 44 T CB -0.458 68.395 68.868 -0.025 0.000 1.131 44 T HN 0.194 nan 8.240 nan 0.000 0.529 45 N N 0.265 118.955 118.700 -0.016 0.000 2.225 45 N HA 0.422 5.161 4.740 -0.001 0.000 0.298 45 N C -0.817 174.676 175.510 -0.029 0.000 1.076 45 N CA -0.415 52.621 53.050 -0.023 0.000 0.792 45 N CB 1.947 40.419 38.487 -0.025 0.000 1.498 45 N HN 0.191 nan 8.380 nan 0.000 0.474 46 c N 1.721 120.297 118.600 -0.040 0.000 2.657 46 c HA 0.334 4.903 4.570 -0.001 0.000 0.404 46 c C -1.715 172.330 174.090 -0.076 0.000 1.291 46 c CA -0.597 55.696 56.329 -0.060 0.000 2.218 46 c CB 0.075 42.537 42.510 -0.080 0.000 2.687 46 c HN 0.531 nan 8.230 nan 0.000 0.634 47 P HA 0.214 nan 4.420 nan 0.000 0.272 47 P C -2.459 174.732 177.300 -0.182 0.000 1.223 47 P CA -0.965 62.066 63.100 -0.114 0.000 0.784 47 P CB -0.374 31.260 31.700 -0.111 0.000 0.923 48 P HA -0.001 nan 4.420 nan 0.000 0.265 48 P C 1.041 178.211 177.300 -0.217 0.000 1.187 48 P CA 1.127 64.150 63.100 -0.127 0.000 0.766 48 P CB -0.002 31.661 31.700 -0.061 0.000 0.820 49 G N 1.244 109.944 108.800 -0.166 0.000 2.268 49 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.240 49 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.240 49 G C 0.384 175.103 174.900 -0.301 0.000 1.010 49 G CA 0.460 45.473 45.100 -0.145 0.000 0.618 49 G HN 0.910 nan 8.290 nan 0.000 0.516 50 T N -1.036 113.223 114.554 -0.492 0.000 2.912 50 T HA 0.716 5.065 4.350 -0.001 0.000 0.280 50 T C -0.380 174.202 174.700 -0.196 0.000 0.989 50 T CA -0.400 61.440 62.100 -0.434 0.000 0.995 50 T CB 2.175 70.720 68.868 -0.538 0.000 1.077 50 T HN 0.213 nan 8.240 nan 0.000 0.531 51 K N 1.451 121.772 120.400 -0.132 0.000 2.376 51 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 51 K C -1.109 175.459 176.600 -0.053 0.000 0.939 51 K CA -0.898 55.348 56.287 -0.068 0.000 0.809 51 K CB 2.086 34.565 32.500 -0.035 0.000 1.121 51 K HN 0.606 nan 8.250 nan 0.000 0.425 52 L N 2.598 123.799 121.223 -0.036 0.000 2.313 52 L HA 0.335 4.674 4.340 -0.001 0.000 0.282 52 L C -0.019 176.855 176.870 0.007 0.000 1.092 52 L CA 0.016 54.845 54.840 -0.019 0.000 0.831 52 L CB 0.572 42.621 42.059 -0.017 0.000 1.159 52 L HN 0.794 nan 8.230 nan 0.000 0.442 53 A N 3.265 126.099 122.820 0.024 0.000 2.406 53 A HA 0.392 4.711 4.320 -0.001 0.000 0.243 53 A C 1.205 178.827 177.584 0.064 0.000 1.082 53 A CA 0.381 52.453 52.037 0.058 0.000 0.786 53 A CB -0.001 19.052 19.000 0.088 0.000 1.029 53 A HN 0.954 nan 8.150 nan 0.000 0.495 54 T N -1.079 113.527 114.554 0.088 0.000 3.037 54 T HA 0.433 4.782 4.350 -0.001 0.000 0.252 54 T C 0.886 175.633 174.700 0.077 0.000 1.073 54 T CA 0.613 62.755 62.100 0.069 0.000 1.091 54 T CB -0.379 68.526 68.868 0.063 0.000 0.935 54 T HN 1.216 nan 8.240 nan 0.000 0.488 55 A N 1.851 124.766 122.820 0.158 0.000 2.366 55 A HA 0.665 4.984 4.320 -0.001 0.000 0.249 55 A C 0.617 178.194 177.584 -0.011 0.000 1.084 55 A CA -0.142 51.986 52.037 0.152 0.000 0.794 55 A CB 0.270 19.582 19.000 0.521 0.000 1.034 55 A HN 0.851 nan 8.150 nan 0.000 0.491 59 A N 1.351 124.318 122.820 0.246 0.000 2.566 59 A HA 0.965 5.284 4.320 -0.001 0.000 0.292 59 A C -0.411 177.290 177.584 0.196 0.000 1.112 59 A CA -0.127 52.078 52.037 0.279 0.000 0.707 59 A CB 1.993 21.178 19.000 0.308 0.000 1.302 59 A HN 2.089 nan 8.150 nan 0.000 0.409 60 S N 0.009 115.819 115.700 0.184 0.000 2.423 60 S HA 0.500 4.969 4.470 -0.001 0.000 0.317 60 S C -0.729 174.002 174.600 0.219 0.000 1.065 60 S CA -0.392 57.913 58.200 0.175 0.000 1.111 60 S CB -0.684 62.591 63.200 0.125 0.000 0.968 60 S HN 0.782 nan 8.310 nan 0.000 0.474 61 c N 5.713 124.496 118.600 0.306 0.000 2.322 61 c HA 0.405 4.974 4.570 -0.001 0.000 0.324 61 c C -0.313 174.094 174.090 0.529 0.000 1.284 61 c CA -1.013 55.573 56.329 0.429 0.000 1.606 61 c CB -0.507 42.265 42.510 0.436 0.000 2.251 61 c HN 0.902 nan 8.230 nan 0.000 0.502 62 Y N 3.817 124.317 120.300 0.334 0.000 2.496 62 Y HA 0.197 4.746 4.550 -0.001 0.000 0.334 62 Y C 0.530 176.448 175.900 0.031 0.000 1.080 62 Y CA 0.494 58.688 58.100 0.156 0.000 1.355 62 Y CB 0.149 38.680 38.460 0.119 0.000 1.193 62 Y HN 0.738 nan 8.280 nan 0.000 0.523 63 N N 8.706 126.856 118.700 -0.916 0.000 2.420 63 N HA 0.224 4.963 4.740 -0.001 0.000 0.249 63 N C -2.176 172.658 175.510 -1.128 0.000 1.033 63 N CA -2.509 49.664 53.050 -1.460 0.000 0.944 63 N CB 1.265 38.700 38.487 -1.753 0.000 1.113 63 N HN 0.408 nan 8.380 nan 0.000 0.502 64 P HA 0.015 nan 4.420 nan 0.000 0.245 64 P C 0.722 177.851 177.300 -0.284 0.000 1.212 64 P CA 0.577 63.490 63.100 -0.311 0.000 0.774 64 P CB 0.419 32.089 31.700 -0.050 0.000 0.999 65 T N 0.932 115.250 114.554 -0.393 0.000 2.857 65 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 65 T C 0.981 175.552 174.700 -0.214 0.000 1.048 65 T CA 1.951 63.904 62.100 -0.245 0.000 1.139 65 T CB -0.355 68.386 68.868 -0.213 0.000 0.874 65 T HN 0.343 nan 8.240 nan 0.000 0.455 66 D N -1.116 119.109 120.400 -0.291 0.000 2.527 66 D HA 0.287 4.926 4.640 -0.001 0.000 0.224 66 D C 1.213 177.389 176.300 -0.206 0.000 1.217 66 D CA 0.377 54.264 54.000 -0.187 0.000 0.819 66 D CB -0.483 40.249 40.800 -0.114 0.000 1.061 66 D HN 0.303 nan 8.370 nan 0.000 0.515 67 G N 0.375 108.973 108.800 -0.337 0.000 2.168 67 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 67 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 67 G C -0.029 174.702 174.900 -0.283 0.000 0.997 67 G CA 0.336 45.280 45.100 -0.260 0.000 0.708 67 G HN 0.432 nan 8.290 nan 0.000 0.520 68 Q N -0.141 119.406 119.800 -0.423 0.000 2.257 68 Q HA 0.631 4.970 4.340 -0.001 0.000 0.262 68 Q C -0.420 175.335 176.000 -0.408 0.000 0.997 68 Q CA -0.469 55.113 55.803 -0.368 0.000 0.873 68 Q CB 1.967 30.418 28.738 -0.479 0.000 1.312 68 Q HN 0.195 nan 8.270 nan 0.000 0.450 69 S N 1.032 116.577 115.700 -0.258 0.000 2.489 69 S HA 0.588 5.057 4.470 -0.001 0.000 0.291 69 S C -1.109 173.377 174.600 -0.191 0.000 1.151 69 S CA -0.421 57.744 58.200 -0.058 0.000 1.082 69 S CB 0.351 63.600 63.200 0.081 0.000 1.019 69 S HN 0.322 nan 8.310 nan 0.000 0.492 70 Y N 1.080 121.458 120.300 0.131 0.000 2.499 70 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 70 Y C -0.558 175.426 175.900 0.140 0.000 0.987 70 Y CA -1.176 57.015 58.100 0.151 0.000 1.044 70 Y CB 0.870 39.492 38.460 0.271 0.000 1.245 70 Y HN 0.333 nan 8.280 nan 0.000 0.461 71 L N 4.345 125.712 121.223 0.239 0.000 2.265 71 L HA 0.313 4.652 4.340 -0.001 0.000 0.288 71 L C -0.673 176.228 176.870 0.051 0.000 1.058 71 L CA -0.512 54.404 54.840 0.128 0.000 0.809 71 L CB 0.274 42.384 42.059 0.085 0.000 1.179 71 L HN 0.393 nan 8.230 nan 0.000 0.429 72 I N 3.805 124.337 120.570 -0.064 0.000 2.312 72 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 72 I C 0.466 176.342 176.117 -0.402 0.000 1.008 72 I CA -0.578 60.526 61.300 -0.327 0.000 1.226 72 I CB 1.228 38.858 38.000 -0.617 0.000 1.371 72 I HN 0.598 nan 8.210 nan 0.000 0.468 73 A N 7.641 130.273 122.820 -0.313 0.000 2.582 73 A HA 0.477 4.797 4.320 -0.001 0.000 0.336 73 A C -0.553 176.889 177.584 -0.237 0.000 1.445 73 A CA -0.423 51.476 52.037 -0.230 0.000 0.997 73 A CB -0.354 18.558 19.000 -0.146 0.000 1.148 73 A HN 0.520 nan 8.150 nan 0.000 0.514 74 Y N 1.118 121.375 120.300 -0.070 0.000 2.578 74 Y HA 0.273 4.822 4.550 -0.002 0.000 0.339 74 Y C 1.181 177.057 175.900 -0.040 0.000 1.231 74 Y CA 0.986 59.066 58.100 -0.033 0.000 1.461 74 Y CB 0.559 39.018 38.460 -0.002 0.000 1.323 74 Y HN 0.591 nan 8.280 nan 0.000 0.590 75 R N 1.536 122.127 120.500 0.152 0.000 2.673 75 R HA 0.314 4.653 4.340 -0.001 0.000 0.281 75 R C -1.626 174.753 176.300 0.133 0.000 0.991 75 R CA -1.079 55.085 56.100 0.107 0.000 0.896 75 R CB 1.729 32.056 30.300 0.045 0.000 1.201 75 R HN 0.568 nan 8.270 nan 0.000 0.457 76 D N 1.073 121.560 120.400 0.144 0.000 2.225 76 D HA 0.229 4.868 4.640 -0.001 0.000 0.249 76 D C -0.381 175.923 176.300 0.005 0.000 1.052 76 D CA -0.190 53.872 54.000 0.104 0.000 0.909 76 D CB 1.306 42.216 40.800 0.183 0.000 1.186 76 D HN 0.387 nan 8.370 nan 0.000 0.431 77 c N 2.075 120.628 118.600 -0.078 0.000 2.295 77 c HA 0.606 5.175 4.570 -0.001 0.000 0.331 77 c C 0.392 174.401 174.090 -0.135 0.000 1.280 77 c CA -0.703 55.567 56.329 -0.098 0.000 1.746 77 c CB -0.352 42.103 42.510 -0.091 0.000 2.328 77 c HN 0.550 nan 8.230 nan 0.000 0.521 78 c N 1.081 119.620 118.600 -0.102 0.000 3.044 78 c HA 0.915 5.485 4.570 -0.001 0.000 0.315 78 c C 1.101 175.168 174.090 -0.039 0.000 1.320 78 c CA 0.526 56.817 56.329 -0.064 0.000 1.582 78 c CB 1.052 43.539 42.510 -0.039 0.000 2.039 78 c HN 1.221 nan 8.230 nan 0.000 0.466 79 G N -0.021 108.791 108.800 0.021 0.000 2.159 79 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.227 79 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.227 79 G C -0.651 174.379 174.900 0.216 0.000 0.986 79 G CA 0.308 45.454 45.100 0.077 0.000 0.651 79 G HN 0.637 nan 8.290 nan 0.000 0.523 80 Y N -0.201 120.035 120.300 -0.108 0.000 2.553 80 Y HA 0.656 5.205 4.550 -0.001 0.000 0.347 80 Y C 0.226 176.135 175.900 0.014 0.000 1.019 80 Y CA -1.923 56.104 58.100 -0.121 0.000 1.032 80 Y CB 1.410 39.624 38.460 -0.410 0.000 1.284 80 Y HN 0.101 nan 8.280 nan 0.000 0.466 81 N N 0.593 119.373 118.700 0.133 0.000 2.395 81 N HA -0.006 4.733 4.740 -0.001 0.000 0.246 81 N C -0.465 175.208 175.510 0.272 0.000 1.246 81 N CA 0.195 53.331 53.050 0.144 0.000 0.879 81 N CB 0.768 39.290 38.487 0.059 0.000 1.098 81 N HN 0.562 nan 8.380 nan 0.000 0.444 82 V N 2.606 122.637 119.914 0.195 0.000 2.752 82 V HA -0.127 3.992 4.120 -0.001 0.000 0.306 82 V C 1.693 177.821 176.094 0.057 0.000 1.099 82 V CA 1.214 63.603 62.300 0.147 0.000 1.240 82 V CB 0.178 32.114 31.823 0.187 0.000 0.887 82 V HN 0.917 nan 8.190 nan 0.000 0.499 83 S N 4.361 119.945 115.700 -0.193 0.000 2.402 83 S HA 0.029 4.498 4.470 -0.001 0.000 0.229 83 S C 1.722 176.298 174.600 -0.039 0.000 1.021 83 S CA 1.129 59.214 58.200 -0.192 0.000 0.974 83 S CB -0.520 62.412 63.200 -0.447 0.000 0.800 83 S HN 2.567 nan 8.310 nan 0.000 0.484 84 G N 1.236 110.020 108.800 -0.027 0.000 2.189 84 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.267 84 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.267 84 G C 0.120 175.013 174.900 -0.011 0.000 0.975 84 G CA 0.363 45.461 45.100 -0.003 0.000 0.644 84 G HN 0.663 nan 8.290 nan 0.000 0.537 85 R N -1.372 119.109 120.500 -0.032 0.000 2.589 85 R HA 0.558 4.897 4.340 -0.001 0.000 0.293 85 R C 0.769 177.052 176.300 -0.028 0.000 0.963 85 R CA -0.114 55.972 56.100 -0.022 0.000 0.905 85 R CB 1.456 31.744 30.300 -0.020 0.000 1.144 85 R HN 0.708 nan 8.270 nan 0.000 0.459 86 C N 2.956 122.248 119.300 -0.012 0.000 3.727 86 C HA -0.068 4.391 4.460 -0.001 0.000 0.293 86 C C -1.971 173.009 174.990 -0.017 0.000 1.339 86 C CA -0.912 58.101 59.018 -0.009 0.000 2.150 86 C CB -1.631 26.099 27.740 -0.016 0.000 1.383 86 C HN 0.619 nan 8.230 nan 0.000 0.614 87 P HA 0.445 nan 4.420 nan 0.000 0.271 87 P C -0.159 177.137 177.300 -0.006 0.000 1.218 87 P CA 0.122 63.217 63.100 -0.009 0.000 0.780 87 P CB 1.158 32.855 31.700 -0.004 0.000 0.901 88 C N 4.400 123.687 119.300 -0.023 0.000 2.891 88 C HA 0.669 5.128 4.460 -0.001 0.000 0.342 88 C C -1.680 173.283 174.990 -0.046 0.000 1.126 88 C CA -0.514 58.496 59.018 -0.012 0.000 1.322 88 C CB 0.800 28.524 27.740 -0.027 0.000 1.763 88 C HN 0.595 nan 8.230 nan 0.000 0.491 89 L N 6.696 127.899 121.223 -0.034 0.000 2.446 89 L HA 0.693 5.032 4.340 -0.001 0.000 0.268 89 L C -1.305 175.514 176.870 -0.084 0.000 0.975 89 L CA 0.119 54.913 54.840 -0.077 0.000 0.848 89 L CB 1.226 43.244 42.059 -0.068 0.000 1.225 89 L HN 0.776 nan 8.230 nan 0.000 0.410 90 N N 2.148 120.754 118.700 -0.157 0.000 2.312 90 N HA 0.703 5.443 4.740 -0.001 0.000 0.296 90 N C -0.581 174.778 175.510 -0.251 0.000 1.193 90 N CA -0.052 52.841 53.050 -0.261 0.000 0.773 90 N CB 2.329 40.533 38.487 -0.472 0.000 1.435 90 N HN 0.593 nan 8.380 nan 0.000 0.484 91 T N -2.619 111.788 114.554 -0.246 0.000 3.748 91 T HA 0.199 4.548 4.350 -0.001 0.000 0.281 91 T C -0.501 174.112 174.700 -0.143 0.000 0.977 91 T CA -0.616 61.390 62.100 -0.158 0.000 1.056 91 T CB -0.007 68.803 68.868 -0.096 0.000 1.138 91 T HN 0.159 nan 8.240 nan 0.000 0.498 92 E N 1.580 121.655 120.200 -0.209 0.000 2.351 92 E HA 0.383 4.732 4.350 -0.001 0.000 0.266 92 E C 1.417 177.982 176.600 -0.059 0.000 1.031 92 E CA 0.808 57.128 56.400 -0.132 0.000 0.911 92 E CB 0.704 30.305 29.700 -0.164 0.000 0.986 92 E HN 0.785 nan 8.360 nan 0.000 0.446 93 G N 3.185 111.952 108.800 -0.055 0.000 2.166 93 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 93 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 93 G C 0.327 175.182 174.900 -0.075 0.000 0.986 93 G CA 0.586 45.636 45.100 -0.084 0.000 0.683 93 G HN 0.517 nan 8.290 nan 0.000 0.527 94 E N 0.312 120.490 120.200 -0.036 0.000 2.289 94 E HA 0.497 4.846 4.350 -0.001 0.000 0.278 94 E C 0.486 177.080 176.600 -0.010 0.000 1.032 94 E CA -0.263 56.144 56.400 0.011 0.000 0.854 94 E CB 0.362 30.057 29.700 -0.008 0.000 1.046 94 E HN 0.417 nan 8.360 nan 0.000 0.409 95 L N 4.963 126.202 121.223 0.027 0.000 2.313 95 L HA 0.483 4.822 4.340 -0.001 0.000 0.268 95 L C -2.044 174.788 176.870 -0.064 0.000 1.010 95 L CA -2.339 52.478 54.840 -0.040 0.000 0.814 95 L CB 1.488 43.519 42.059 -0.046 0.000 1.304 95 L HN 0.407 nan 8.230 nan 0.000 0.441 96 P HA -0.019 nan 4.420 nan 0.000 0.274 96 P C 0.686 177.879 177.300 -0.178 0.000 1.260 96 P CA -0.306 62.704 63.100 -0.150 0.000 0.793 96 P CB 0.718 32.346 31.700 -0.120 0.000 1.048 97 V N 1.039 120.936 119.914 -0.028 0.000 2.720 97 V HA -0.234 3.886 4.120 -0.001 0.000 0.256 97 V C 1.569 177.697 176.094 0.056 0.000 1.082 97 V CA 1.733 64.050 62.300 0.028 0.000 1.101 97 V CB -1.550 30.304 31.823 0.053 0.000 0.693 97 V HN 0.570 nan 8.190 nan 0.000 0.479 98 Y N -0.019 120.322 120.300 0.068 0.000 2.578 98 Y HA 0.299 4.848 4.550 -0.001 0.000 0.297 98 Y C 1.324 177.280 175.900 0.094 0.000 1.176 98 Y CA -0.147 57.993 58.100 0.066 0.000 1.315 98 Y CB -0.253 38.235 38.460 0.048 0.000 1.031 98 Y HN 0.086 nan 8.280 nan 0.000 0.524 99 R N 1.991 122.365 120.500 -0.210 0.000 2.868 99 R HA 0.230 4.570 4.340 -0.001 0.000 0.289 99 R C -2.315 174.030 176.300 0.075 0.000 1.443 99 R CA -1.665 54.420 56.100 -0.026 0.000 1.651 99 R CB 0.260 30.537 30.300 -0.038 0.000 1.242 99 R HN 0.229 nan 8.270 nan 0.000 0.621 100 P HA -0.112 nan 4.420 nan 0.000 0.220 100 P C 0.458 177.902 177.300 0.239 0.000 1.148 100 P CA 1.026 64.278 63.100 0.253 0.000 0.803 100 P CB 0.533 32.427 31.700 0.324 0.000 0.782 101 E N -1.153 119.005 120.200 -0.071 0.000 2.333 101 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 101 E C 0.787 177.043 176.600 -0.574 0.000 1.007 101 E CA 0.950 57.101 56.400 -0.415 0.000 0.845 101 E CB -0.732 28.603 29.700 -0.608 0.000 0.766 101 E HN 0.373 nan 8.360 nan 0.000 0.507 102 F N -0.928 119.048 119.950 0.045 0.000 2.683 102 F HA 0.428 4.954 4.527 -0.002 0.000 0.306 102 F C 0.343 176.184 175.800 0.069 0.000 1.102 102 F CA -0.538 57.483 58.000 0.036 0.000 1.244 102 F CB 0.383 39.383 39.000 -0.001 0.000 1.029 102 F HN -0.182 nan 8.300 nan 0.000 0.545 103 A N 1.042 124.025 122.820 0.273 0.000 2.304 103 A HA 0.548 4.867 4.320 -0.001 0.000 0.323 103 A C 0.489 178.258 177.584 0.308 0.000 1.195 103 A CA -0.486 51.690 52.037 0.232 0.000 0.826 103 A CB 0.318 19.431 19.000 0.189 0.000 1.184 103 A HN 0.257 nan 8.150 nan 0.000 0.496 104 N N 0.744 119.537 118.700 0.155 0.000 2.235 104 N HA 0.030 4.769 4.740 -0.001 0.000 0.231 104 N C -0.472 175.038 175.510 0.001 0.000 1.177 104 N CA -0.073 53.052 53.050 0.124 0.000 0.874 104 N CB 0.547 39.029 38.487 -0.007 0.000 1.097 104 N HN 0.497 nan 8.380 nan 0.000 0.518 105 D N 0.423 120.802 120.400 -0.035 0.000 2.333 105 D HA 0.137 4.776 4.640 -0.001 0.000 0.208 105 D C 0.512 176.700 176.300 -0.186 0.000 0.984 105 D CA 0.109 54.043 54.000 -0.111 0.000 0.873 105 D CB 0.957 41.705 40.800 -0.087 0.000 0.935 105 D HN 0.376 nan 8.370 nan 0.000 0.521 106 I N 2.086 122.499 120.570 -0.261 0.000 2.588 106 I HA -0.052 4.117 4.170 -0.001 0.000 0.283 106 I C 0.518 176.306 176.117 -0.549 0.000 1.119 106 I CA -0.302 60.686 61.300 -0.521 0.000 1.419 106 I CB 1.022 38.420 38.000 -1.004 0.000 1.394 106 I HN -0.244 nan 8.210 nan 0.000 0.562 107 I N 6.112 126.427 120.570 -0.424 0.000 2.347 107 I HA -0.027 4.142 4.170 -0.001 0.000 0.294 107 I C -0.257 175.620 176.117 -0.400 0.000 1.090 107 I CA -0.098 61.033 61.300 -0.283 0.000 1.314 107 I CB -0.423 37.466 38.000 -0.185 0.000 1.423 107 I HN 0.603 nan 8.210 nan 0.000 0.503 108 W N 5.678 126.922 121.300 -0.093 0.000 1.611 108 W HA 0.213 4.872 4.660 -0.002 0.000 0.395 108 W C 0.761 177.178 176.519 -0.170 0.000 0.698 108 W CA -0.511 56.783 57.345 -0.085 0.000 1.845 108 W CB 0.526 30.031 29.460 0.076 0.000 1.818 108 W HN 0.540 nan 8.180 nan 0.000 0.270 109 c N 0.847 119.269 118.600 -0.297 0.000 2.974 109 c HA 0.216 4.785 4.570 -0.001 0.000 0.282 109 c C 0.736 174.726 174.090 -0.166 0.000 1.292 109 c CA -0.690 55.531 56.329 -0.179 0.000 1.710 109 c CB -1.705 40.695 42.510 -0.184 0.000 2.036 109 c HN 0.197 nan 8.230 nan 0.000 0.629 110 F N 0.963 121.013 119.950 0.167 0.000 2.563 110 F HA 0.419 4.945 4.527 -0.001 0.000 0.363 110 F C 1.587 177.447 175.800 0.100 0.000 1.123 110 F CA 1.493 59.568 58.000 0.126 0.000 1.307 110 F CB -0.125 38.970 39.000 0.159 0.000 1.115 110 F HN 0.370 nan 8.300 nan 0.000 0.592 111 G N 0.861 109.804 108.800 0.238 0.000 2.179 111 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.260 111 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.260 111 G C 0.279 175.231 174.900 0.086 0.000 0.977 111 G CA -0.214 44.971 45.100 0.141 0.000 0.641 111 G HN 1.112 nan 8.290 nan 0.000 0.533 112 A N 0.373 123.235 122.820 0.070 0.000 2.462 112 A HA 0.550 4.869 4.320 -0.001 0.000 0.243 112 A C 0.719 178.320 177.584 0.029 0.000 1.076 112 A CA 0.864 52.922 52.037 0.034 0.000 0.773 112 A CB 0.229 19.235 19.000 0.010 0.000 1.010 112 A HN 1.190 nan 8.150 nan 0.000 0.493 113 E N 1.615 121.825 120.200 0.017 0.000 2.459 113 E HA 0.002 4.351 4.350 -0.001 0.000 0.264 113 E C -0.461 176.147 176.600 0.015 0.000 1.055 113 E CA 0.555 56.963 56.400 0.015 0.000 0.957 113 E CB 0.127 29.830 29.700 0.006 0.000 0.952 113 E HN 0.675 nan 8.360 nan 0.000 0.448 114 D N 2.224 122.634 120.400 0.017 0.000 3.059 114 D HA -0.209 4.430 4.640 -0.001 0.000 0.220 114 D C -0.567 175.745 176.300 0.020 0.000 1.169 114 D CA 1.397 55.407 54.000 0.016 0.000 0.902 114 D CB -1.200 39.608 40.800 0.013 0.000 1.116 114 D HN 0.744 nan 8.370 nan 0.000 0.417 115 D N -2.482 117.934 120.400 0.028 0.000 2.882 115 D HA -0.209 4.430 4.640 -0.001 0.000 0.229 115 D C 0.469 176.781 176.300 0.020 0.000 1.167 115 D CA 1.292 55.312 54.000 0.034 0.000 0.759 115 D CB -1.564 39.259 40.800 0.038 0.000 1.088 115 D HN 0.708 nan 8.370 nan 0.000 0.425 116 A N 0.037 122.864 122.820 0.012 0.000 2.548 116 A HA 0.226 4.545 4.320 -0.001 0.000 0.247 116 A C 1.322 178.896 177.584 -0.017 0.000 1.067 116 A CA 0.562 52.601 52.037 0.003 0.000 0.757 116 A CB 0.314 19.315 19.000 0.002 0.000 0.996 116 A HN 0.200 nan 8.150 nan 0.000 0.504 117 M N 1.837 121.425 119.600 -0.021 0.000 2.268 117 M HA 0.071 4.550 4.480 -0.001 0.000 0.355 117 M C 0.644 176.924 176.300 -0.033 0.000 0.938 117 M CA 0.384 55.648 55.300 -0.060 0.000 1.025 117 M CB -0.371 32.191 32.600 -0.064 0.000 1.773 117 M HN 0.825 nan 8.290 nan 0.000 0.613 118 T N -1.025 113.535 114.554 0.009 0.000 2.910 118 T HA 0.359 4.708 4.350 -0.001 0.000 0.293 118 T C -0.613 174.139 174.700 0.086 0.000 1.015 118 T CA -0.380 61.751 62.100 0.053 0.000 1.094 118 T CB 1.513 70.416 68.868 0.059 0.000 0.968 118 T HN 0.193 nan 8.240 nan 0.000 0.521 119 Y N 1.655 121.967 120.300 0.020 0.000 2.327 119 Y HA 0.362 4.911 4.550 -0.000 0.000 0.336 119 Y C 0.886 176.850 175.900 0.107 0.000 1.035 119 Y CA -0.511 57.609 58.100 0.032 0.000 1.165 119 Y CB 0.992 39.446 38.460 -0.010 0.000 1.181 119 Y HN 0.983 nan 8.280 nan 0.000 0.494 120 H N 4.200 122.799 119.070 -0.785 0.000 2.393 120 H HA 0.280 4.835 4.556 -0.002 0.000 0.301 120 H C -0.158 174.762 175.328 -0.681 0.000 1.019 120 H CA 0.963 56.714 56.048 -0.495 0.000 1.311 120 H CB 0.458 30.062 29.762 -0.264 0.000 1.475 120 H HN 0.727 nan 8.280 nan 0.000 0.572 121 C N -1.651 117.128 119.300 -0.869 0.000 3.295 121 C HA 0.726 5.185 4.460 -0.001 0.000 0.341 121 C C -0.899 173.930 174.990 -0.268 0.000 1.418 121 C CA -0.651 58.059 59.018 -0.512 0.000 1.240 121 C CB 1.397 28.934 27.740 -0.339 0.000 1.562 121 C HN 0.385 nan 8.230 nan 0.000 0.457 122 T N 1.779 116.329 114.554 -0.007 0.000 2.841 122 T HA 0.662 5.011 4.350 -0.001 0.000 0.283 122 T C -0.132 174.619 174.700 0.085 0.000 1.000 122 T CA -0.241 61.919 62.100 0.101 0.000 0.977 122 T CB 1.118 70.099 68.868 0.189 0.000 0.979 122 T HN 0.956 nan 8.240 nan 0.000 0.446 123 I N -0.448 120.185 120.570 0.105 0.000 2.664 123 I HA 0.734 4.903 4.170 -0.001 0.000 0.308 123 I C -0.026 176.182 176.117 0.152 0.000 0.984 123 I CA -0.549 60.809 61.300 0.096 0.000 1.213 123 I CB 1.629 39.652 38.000 0.039 0.000 1.379 123 I HN 0.403 nan 8.210 nan 0.000 0.501 124 S N 4.162 119.923 115.700 0.101 0.000 2.078 124 S HA 0.387 4.856 4.470 -0.001 0.000 0.168 124 S C -2.436 172.075 174.600 -0.148 0.000 1.542 124 S CA -0.909 57.286 58.200 -0.008 0.000 1.223 124 S CB -0.177 63.126 63.200 0.172 0.000 1.152 124 S HN 0.581 nan 8.310 nan 0.000 0.452 125 P HA 0.408 nan 4.420 nan 0.000 0.286 125 P C -0.408 176.791 177.300 -0.167 0.000 1.261 125 P CA -0.569 62.453 63.100 -0.129 0.000 0.821 125 P CB 1.051 32.701 31.700 -0.085 0.000 1.013 126 I N 2.240 122.738 120.570 -0.120 0.000 2.474 126 I HA 0.026 4.195 4.170 -0.001 0.000 0.287 126 I C 1.610 177.716 176.117 -0.018 0.000 1.048 126 I CA -0.116 61.149 61.300 -0.059 0.000 1.383 126 I CB 1.261 39.247 38.000 -0.024 0.000 1.412 126 I HN 0.199 nan 8.210 nan 0.000 0.531 127 V N 2.016 121.933 119.914 0.005 0.000 3.556 127 V HA 0.654 4.773 4.120 -0.001 0.000 0.287 127 V C 0.501 176.623 176.094 0.046 0.000 1.422 127 V CA 0.361 62.667 62.300 0.010 0.000 1.038 127 V CB -0.079 31.728 31.823 -0.025 0.000 0.850 127 V HN 0.874 nan 8.190 nan 0.000 0.437 128 G N -0.388 108.471 108.800 0.099 0.000 2.441 128 G HA2 0.393 4.352 3.960 -0.001 0.000 0.294 128 G HA3 0.393 4.352 3.960 -0.001 0.000 0.294 128 G C -1.696 173.283 174.900 0.131 0.000 1.393 128 G CA -0.948 44.210 45.100 0.096 0.000 0.796 128 G HN 0.098 nan 8.290 nan 0.000 0.494 129 K N -0.220 120.200 120.400 0.033 0.000 2.087 129 K HA 0.662 4.981 4.320 -0.001 0.000 0.255 129 K C 0.438 177.009 176.600 -0.048 0.000 0.988 129 K CA -0.209 56.020 56.287 -0.097 0.000 0.915 129 K CB 1.784 34.175 32.500 -0.181 0.000 1.043 129 K HN 0.736 nan 8.250 nan 0.000 0.457 130 A N 1.403 124.181 122.820 -0.071 0.000 2.492 130 A HA 0.280 4.599 4.320 -0.001 0.000 0.254 130 A C -0.006 177.575 177.584 -0.006 0.000 1.091 130 A CA 0.562 52.595 52.037 -0.007 0.000 0.768 130 A CB 0.245 19.248 19.000 0.006 0.000 1.028 130 A HN 0.541 nan 8.150 nan 0.000 0.498 131 S N 0.000 115.712 115.700 0.020 0.000 2.498 131 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 131 S CA 0.000 58.212 58.200 0.021 0.000 1.107 131 S CB 0.000 63.203 63.200 0.006 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517