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 3g3b_1_F DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DXXGMNAWVA WRNRcKGTDV QAWIRGC 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.638 176.600 0.064 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 5.610 125.549 119.914 0.042 0.000 2.320 2 V HA 0.328 4.449 4.120 0.001 0.000 0.265 2 V C -0.045 176.131 176.094 0.136 0.000 1.048 2 V CA -0.441 61.942 62.300 0.138 0.000 0.865 2 V CB -0.261 31.624 31.823 0.103 0.000 1.043 2 V HN 0.522 nan 8.190 nan 0.000 0.474 3 F N 2.774 122.785 119.950 0.102 0.000 2.506 3 F HA 0.453 4.980 4.527 0.001 0.000 0.351 3 F C 1.414 177.241 175.800 0.045 0.000 1.136 3 F CA 0.615 58.630 58.000 0.023 0.000 1.298 3 F CB 0.578 39.531 39.000 -0.078 0.000 1.145 3 F HN 0.526 nan 8.300 nan 0.000 0.593 4 G N 2.076 110.961 108.800 0.142 0.000 2.503 4 G HA2 0.149 4.110 3.960 0.001 0.000 0.257 4 G HA3 0.149 4.110 3.960 0.001 0.000 0.257 4 G C 0.913 175.762 174.900 -0.085 0.000 1.214 4 G CA -0.581 44.575 45.100 0.094 0.000 0.839 4 G HN 0.812 nan 8.290 nan 0.000 0.559 5 R N 0.360 120.797 120.500 -0.106 0.000 2.140 5 R HA -0.191 4.149 4.340 0.001 0.000 0.250 5 R C 2.035 178.223 176.300 -0.187 0.000 1.150 5 R CA 2.393 58.323 56.100 -0.284 0.000 0.966 5 R CB -0.453 29.926 30.300 0.132 0.000 0.869 5 R HN 0.554 nan 8.270 nan 0.000 0.445 6 C N -0.483 118.787 119.300 -0.050 0.000 2.504 6 C HA 0.105 4.566 4.460 0.001 0.000 0.279 6 C C 2.378 177.370 174.990 0.002 0.000 1.358 6 C CA -0.093 58.919 59.018 -0.011 0.000 1.747 6 C CB -0.354 27.395 27.740 0.015 0.000 2.037 6 C HN 0.608 nan 8.230 nan 0.000 0.503 7 E N 0.878 121.098 120.200 0.034 0.000 2.051 7 E HA -0.237 4.114 4.350 0.001 0.000 0.192 7 E C 2.031 178.740 176.600 0.181 0.000 0.991 7 E CA 1.085 57.566 56.400 0.136 0.000 0.799 7 E CB -0.141 29.662 29.700 0.172 0.000 0.748 7 E HN 0.462 nan 8.360 nan 0.000 0.449 8 L N 0.858 122.095 121.223 0.023 0.000 2.012 8 L HA -0.163 4.178 4.340 0.001 0.000 0.210 8 L C 2.258 178.982 176.870 -0.244 0.000 1.073 8 L CA 2.193 56.832 54.840 -0.334 0.000 0.748 8 L CB -0.777 40.915 42.059 -0.611 0.000 0.891 8 L HN 0.147 nan 8.230 nan 0.000 0.431 9 A N -0.514 122.214 122.820 -0.154 0.000 1.865 9 A HA -0.218 4.102 4.320 0.001 0.000 0.217 9 A C 2.477 180.040 177.584 -0.035 0.000 1.191 9 A CA 2.339 54.339 52.037 -0.062 0.000 0.623 9 A CB -1.383 17.613 19.000 -0.006 0.000 0.826 9 A HN 0.578 nan 8.150 nan 0.000 0.444 10 A N -0.280 122.532 122.820 -0.013 0.000 1.892 10 A HA 0.046 4.366 4.320 0.001 0.000 0.218 10 A C 2.543 180.124 177.584 -0.005 0.000 1.188 10 A CA 2.661 54.699 52.037 0.001 0.000 0.631 10 A CB -1.153 17.860 19.000 0.021 0.000 0.822 10 A HN 1.202 nan 8.150 nan 0.000 0.447 11 A N -0.834 121.989 122.820 0.005 0.000 1.877 11 A HA -0.109 4.211 4.320 0.001 0.000 0.216 11 A C 2.276 179.892 177.584 0.054 0.000 1.186 11 A CA 1.840 53.903 52.037 0.045 0.000 0.620 11 A CB -0.537 18.466 19.000 0.006 0.000 0.822 11 A HN 0.537 nan 8.150 nan 0.000 0.443 12 M N -0.845 118.710 119.600 -0.074 0.000 2.159 12 M HA -0.160 4.321 4.480 0.001 0.000 0.263 12 M C 2.251 178.493 176.300 -0.096 0.000 1.063 12 M CA 1.987 57.217 55.300 -0.117 0.000 1.110 12 M CB -0.285 32.215 32.600 -0.166 0.000 1.374 12 M HN 0.508 nan 8.290 nan 0.000 0.411 13 K N 1.203 121.565 120.400 -0.062 0.000 2.002 13 K HA -0.207 4.114 4.320 0.001 0.000 0.209 13 K C 2.048 178.598 176.600 -0.084 0.000 1.048 13 K CA 1.842 58.096 56.287 -0.056 0.000 0.930 13 K CB -0.153 32.332 32.500 -0.025 0.000 0.714 13 K HN 0.362 nan 8.250 nan 0.000 0.438 14 R N -0.584 119.849 120.500 -0.111 0.000 2.159 14 R HA -0.140 4.200 4.340 0.001 0.000 0.237 14 R C 1.046 177.152 176.300 -0.323 0.000 1.131 14 R CA 1.613 57.587 56.100 -0.209 0.000 0.982 14 R CB -0.628 29.523 30.300 -0.248 0.000 0.868 14 R HN 0.396 nan 8.270 nan 0.000 0.453 15 H N 0.343 119.334 119.070 -0.130 0.000 2.538 15 H HA 0.161 4.717 4.556 0.001 0.000 0.286 15 H C 0.699 175.905 175.328 -0.202 0.000 1.035 15 H CA 0.520 56.469 56.048 -0.165 0.000 1.169 15 H CB 0.511 30.152 29.762 -0.201 0.000 1.417 15 H HN 0.621 nan 8.280 nan 0.000 0.567 16 G N 1.496 110.232 108.800 -0.106 0.000 2.249 16 G HA2 -0.275 3.686 3.960 0.001 0.000 0.273 16 G HA3 -0.275 3.686 3.960 0.001 0.000 0.273 16 G C 0.944 175.754 174.900 -0.149 0.000 1.036 16 G CA 0.326 45.369 45.100 -0.096 0.000 0.824 16 G HN 0.461 nan 8.290 nan 0.000 0.504 17 L N -0.602 120.460 121.223 -0.269 0.000 2.477 17 L HA 0.161 4.502 4.340 0.001 0.000 0.220 17 L C 1.332 178.066 176.870 -0.226 0.000 1.106 17 L CA 0.229 54.744 54.840 -0.542 0.000 0.851 17 L CB 0.106 41.549 42.059 -1.027 0.000 0.994 17 L HN 0.292 nan 8.230 nan 0.000 0.462 18 D N 0.880 121.265 120.400 -0.025 0.000 2.363 18 D HA -0.046 4.595 4.640 0.001 0.000 0.263 18 D C 0.499 176.908 176.300 0.183 0.000 1.258 18 D CA 0.505 54.589 54.000 0.139 0.000 0.907 18 D CB 0.172 41.028 40.800 0.093 0.000 1.107 18 D HN 0.031 nan 8.370 nan 0.000 0.495 19 N N 2.052 120.932 118.700 0.300 0.000 2.850 19 N HA -0.289 4.452 4.740 0.001 0.000 0.249 19 N C -1.021 174.637 175.510 0.246 0.000 1.060 19 N CA 0.373 53.572 53.050 0.248 0.000 0.825 19 N CB -1.873 36.693 38.487 0.132 0.000 1.132 19 N HN 0.526 nan 8.380 nan 0.000 0.564 20 Y N 1.410 121.841 120.300 0.219 0.000 2.650 20 Y HA 0.154 4.705 4.550 0.001 0.000 0.331 20 Y C 1.182 177.301 175.900 0.366 0.000 1.165 20 Y CA 0.423 58.636 58.100 0.188 0.000 1.473 20 Y CB 0.265 38.725 38.460 0.001 0.000 1.224 20 Y HN 0.176 nan 8.280 nan 0.000 0.533 21 R N 3.783 124.086 120.500 -0.329 0.000 3.847 21 R HA -0.214 4.126 4.340 0.001 0.000 0.304 21 R C 0.864 177.111 176.300 -0.089 0.000 1.203 21 R CA 1.219 57.231 56.100 -0.146 0.000 0.835 21 R CB -1.801 28.529 30.300 0.051 0.000 1.253 21 R HN 1.447 nan 8.270 nan 0.000 0.516 22 G N -2.538 106.243 108.800 -0.032 0.000 2.132 22 G HA2 -0.352 3.608 3.960 0.001 0.000 0.234 22 G HA3 -0.352 3.608 3.960 0.001 0.000 0.234 22 G C -0.397 174.418 174.900 -0.143 0.000 0.989 22 G CA 0.169 45.207 45.100 -0.103 0.000 0.676 22 G HN 0.319 nan 8.290 nan 0.000 0.522 23 Y N 1.861 122.264 120.300 0.173 0.000 2.331 23 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 23 Y C 1.101 177.168 175.900 0.278 0.000 0.976 23 Y CA -0.329 57.864 58.100 0.156 0.000 1.137 23 Y CB 1.528 39.992 38.460 0.007 0.000 1.172 23 Y HN 0.360 nan 8.280 nan 0.000 0.478 24 S N 2.378 118.275 115.700 0.327 0.000 2.593 24 S HA 0.070 4.540 4.470 0.001 0.000 0.269 24 S C 1.089 175.911 174.600 0.370 0.000 1.334 24 S CA -0.777 57.597 58.200 0.290 0.000 1.015 24 S CB 0.928 64.246 63.200 0.198 0.000 0.912 24 S HN 0.725 nan 8.310 nan 0.000 0.541 25 L N 2.461 123.887 121.223 0.340 0.000 2.051 25 L HA 0.000 4.341 4.340 0.001 0.000 0.214 25 L C 2.440 179.506 176.870 0.325 0.000 1.076 25 L CA 2.449 57.509 54.840 0.368 0.000 0.758 25 L CB -1.633 40.546 42.059 0.200 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -1.040 107.911 108.800 0.251 0.000 2.450 26 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 26 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 26 G C 1.473 176.465 174.900 0.154 0.000 1.130 26 G CA 0.806 46.056 45.100 0.250 0.000 0.760 26 G HN 0.507 nan 8.290 nan 0.000 0.557 27 N N 0.333 119.089 118.700 0.093 0.000 2.104 27 N HA -0.135 4.605 4.740 0.001 0.000 0.190 27 N C 1.994 177.302 175.510 -0.338 0.000 1.024 27 N CA 1.438 54.464 53.050 -0.040 0.000 0.853 27 N CB -0.296 38.066 38.487 -0.208 0.000 1.008 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.496 122.693 121.300 -0.171 0.000 2.378 28 W HA -0.056 4.604 4.660 0.001 0.000 0.313 28 W C 2.485 178.835 176.519 -0.281 0.000 1.197 28 W CA 0.114 57.267 57.345 -0.321 0.000 1.304 28 W CB -1.040 28.258 29.460 -0.270 0.000 1.148 28 W HN -0.222 nan 8.180 nan 0.000 0.494 29 V N 0.326 120.265 119.914 0.042 0.000 2.250 29 V HA -0.433 3.688 4.120 0.001 0.000 0.250 29 V C 2.245 178.211 176.094 -0.214 0.000 1.060 29 V CA 1.971 64.245 62.300 -0.043 0.000 1.030 29 V CB -1.678 30.172 31.823 0.046 0.000 0.643 29 V HN 0.498 nan 8.190 nan 0.000 0.445 30 c N 0.156 118.476 118.600 -0.467 0.000 2.429 30 c HA -0.098 4.473 4.570 0.001 0.000 0.277 30 c C 3.081 176.977 174.090 -0.323 0.000 1.262 30 c CA 0.864 56.669 56.329 -0.874 0.000 1.733 30 c CB -1.342 40.724 42.510 -0.740 0.000 2.010 30 c HN 0.618 nan 8.230 nan 0.000 0.483 31 A N 0.330 123.047 122.820 -0.172 0.000 1.877 31 A HA 0.103 4.424 4.320 0.001 0.000 0.216 31 A C 2.494 179.947 177.584 -0.219 0.000 1.186 31 A CA 2.214 54.140 52.037 -0.185 0.000 0.620 31 A CB -1.234 17.400 19.000 -0.610 0.000 0.822 31 A HN 0.841 nan 8.150 nan 0.000 0.443 32 A N 0.045 122.739 122.820 -0.210 0.000 1.940 32 A HA -0.198 4.123 4.320 0.001 0.000 0.219 32 A C 2.054 179.567 177.584 -0.119 0.000 1.176 32 A CA 2.515 54.496 52.037 -0.092 0.000 0.631 32 A CB -0.448 18.564 19.000 0.019 0.000 0.814 32 A HN 0.511 nan 8.150 nan 0.000 0.446 33 K N -0.458 119.771 120.400 -0.283 0.000 2.009 33 K HA -0.132 4.188 4.320 0.001 0.000 0.210 33 K C 1.362 177.550 176.600 -0.687 0.000 1.049 33 K CA 2.113 57.896 56.287 -0.840 0.000 0.929 33 K CB -0.705 31.142 32.500 -1.088 0.000 0.714 33 K HN 0.380 nan 8.250 nan 0.000 0.440 34 F N 1.123 120.928 119.950 -0.242 0.000 2.367 34 F HA 0.069 4.596 4.527 0.001 0.000 0.298 34 F C 2.207 177.967 175.800 -0.067 0.000 1.094 34 F CA 0.681 58.604 58.000 -0.128 0.000 1.409 34 F CB -0.153 38.799 39.000 -0.080 0.000 1.064 34 F HN 0.065 nan 8.300 nan 0.000 0.528 35 E N 0.044 120.283 120.200 0.065 0.000 2.028 35 E HA -0.124 4.226 4.350 0.001 0.000 0.191 35 E C 2.084 178.704 176.600 0.034 0.000 0.988 35 E CA 1.862 58.312 56.400 0.083 0.000 0.799 35 E CB -0.542 29.210 29.700 0.086 0.000 0.755 35 E HN 0.403 nan 8.360 nan 0.000 0.447 36 S N -0.919 114.763 115.700 -0.029 0.000 2.787 36 S HA 0.105 4.575 4.470 0.001 0.000 0.255 36 S C 0.465 175.013 174.600 -0.087 0.000 1.051 36 S CA 0.187 58.374 58.200 -0.021 0.000 1.124 36 S CB 0.194 63.412 63.200 0.029 0.000 1.104 36 S HN 0.076 nan 8.310 nan 0.000 0.623 37 N N 1.426 119.976 118.700 -0.250 0.000 2.721 37 N HA -0.236 4.504 4.740 0.001 0.000 0.249 37 N C -0.420 174.869 175.510 -0.369 0.000 1.072 37 N CA 0.958 53.732 53.050 -0.461 0.000 0.710 37 N CB -2.321 35.999 38.487 -0.278 0.000 0.993 37 N HN 0.616 nan 8.380 nan 0.000 0.547 38 F N -4.379 115.558 119.950 -0.022 0.000 2.840 38 F HA -0.274 4.254 4.527 0.001 0.000 0.310 38 F C 0.826 176.697 175.800 0.117 0.000 0.688 38 F CA 0.622 58.645 58.000 0.038 0.000 1.286 38 F CB -2.244 36.811 39.000 0.090 0.000 1.612 38 F HN 0.408 nan 8.300 nan 0.000 0.335 39 N N 1.315 120.138 118.700 0.204 0.000 2.406 39 N HA 0.276 5.016 4.740 0.001 0.000 0.251 39 N C 1.234 176.839 175.510 0.158 0.000 1.069 39 N CA 0.713 53.864 53.050 0.169 0.000 0.947 39 N CB 1.069 39.614 38.487 0.095 0.000 1.111 39 N HN 0.257 nan 8.380 nan 0.000 0.497 40 T N 0.984 115.657 114.554 0.197 0.000 2.897 40 T HA -0.189 4.162 4.350 0.001 0.000 0.271 40 T C 0.863 175.640 174.700 0.128 0.000 1.084 40 T CA 1.322 63.519 62.100 0.162 0.000 1.123 40 T CB -0.143 68.844 68.868 0.198 0.000 0.865 40 T HN 0.627 nan 8.240 nan 0.000 0.496 41 Q N 0.864 120.732 119.800 0.114 0.000 2.246 41 Q HA 0.535 4.875 4.340 0.001 0.000 0.202 41 Q C 0.630 176.689 176.000 0.097 0.000 0.883 41 Q CA -0.319 55.547 55.803 0.105 0.000 0.952 41 Q CB 0.320 29.108 28.738 0.082 0.000 1.078 41 Q HN 0.676 nan 8.270 nan 0.000 0.493 42 A N 1.110 123.983 122.820 0.089 0.000 2.511 42 A HA 0.292 4.612 4.320 0.001 0.000 0.242 42 A C 0.061 177.674 177.584 0.048 0.000 1.069 42 A CA 0.623 52.696 52.037 0.060 0.000 0.763 42 A CB 0.502 19.534 19.000 0.053 0.000 1.001 42 A HN 0.083 nan 8.150 nan 0.000 0.498 43 T N 1.692 116.242 114.554 -0.005 0.000 2.933 43 T HA 0.559 4.910 4.350 0.001 0.000 0.305 43 T C -1.112 173.522 174.700 -0.111 0.000 1.092 43 T CA -0.540 61.499 62.100 -0.102 0.000 1.008 43 T CB 1.199 70.045 68.868 -0.036 0.000 1.102 43 T HN 0.800 nan 8.240 nan 0.000 0.469 44 N N 1.517 120.105 118.700 -0.187 0.000 2.542 44 N HA 0.297 5.038 4.740 0.001 0.000 0.288 44 N C -1.080 174.347 175.510 -0.139 0.000 1.115 44 N CA -0.658 52.323 53.050 -0.114 0.000 0.924 44 N CB 1.074 39.522 38.487 -0.064 0.000 1.526 44 N HN 0.267 nan 8.380 nan 0.000 0.515 45 R N 2.312 122.757 120.500 -0.091 0.000 2.347 45 R HA 0.308 4.649 4.340 0.001 0.000 0.304 45 R C -0.289 175.984 176.300 -0.045 0.000 1.072 45 R CA -0.266 55.792 56.100 -0.071 0.000 0.980 45 R CB -0.051 30.225 30.300 -0.040 0.000 0.986 45 R HN 0.608 nan 8.270 nan 0.000 0.448 46 N N 0.461 119.138 118.700 -0.038 0.000 2.477 46 N HA 0.118 4.859 4.740 0.001 0.000 0.284 46 N C 1.085 176.587 175.510 -0.013 0.000 1.182 46 N CA -0.285 52.754 53.050 -0.017 0.000 0.949 46 N CB 1.136 39.619 38.487 -0.007 0.000 1.204 46 N HN 0.451 nan 8.380 nan 0.000 0.526 47 T N -3.188 111.363 114.554 -0.007 0.000 3.055 47 T HA -0.111 4.240 4.350 0.001 0.000 0.265 47 T C 0.794 175.487 174.700 -0.012 0.000 1.111 47 T CA 0.640 62.736 62.100 -0.007 0.000 1.118 47 T CB -0.198 68.669 68.868 -0.002 0.000 0.909 47 T HN 0.563 nan 8.240 nan 0.000 0.501 48 D N 1.016 121.407 120.400 -0.015 0.000 2.349 48 D HA 0.197 4.838 4.640 0.001 0.000 0.224 48 D C 1.656 177.933 176.300 -0.039 0.000 1.029 48 D CA 0.608 54.590 54.000 -0.028 0.000 0.879 48 D CB -0.671 40.108 40.800 -0.035 0.000 0.906 48 D HN 0.584 nan 8.370 nan 0.000 0.528 49 G N 0.081 108.864 108.800 -0.029 0.000 2.176 49 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 49 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 49 G C 0.439 175.326 174.900 -0.022 0.000 0.986 49 G CA 0.406 45.491 45.100 -0.026 0.000 0.643 49 G HN 0.805 nan 8.290 nan 0.000 0.522 50 S N -0.600 115.083 115.700 -0.028 0.000 2.686 50 S HA 0.828 5.299 4.470 0.001 0.000 0.270 50 S C -0.008 174.582 174.600 -0.017 0.000 1.194 50 S CA 0.643 58.837 58.200 -0.010 0.000 0.990 50 S CB 2.193 65.379 63.200 -0.023 0.000 1.029 50 S HN 0.721 nan 8.310 nan 0.000 0.560 51 T N 1.075 115.617 114.554 -0.020 0.000 2.909 51 T HA 0.485 4.836 4.350 0.001 0.000 0.299 51 T C -1.790 172.738 174.700 -0.286 0.000 1.073 51 T CA -0.725 61.245 62.100 -0.217 0.000 0.999 51 T CB 1.494 70.135 68.868 -0.379 0.000 1.098 51 T HN 0.642 nan 8.240 nan 0.000 0.477 52 D N 1.352 121.547 120.400 -0.341 0.000 2.177 52 D HA 0.455 5.095 4.640 0.001 0.000 0.247 52 D C -0.962 175.108 176.300 -0.384 0.000 1.063 52 D CA -0.006 53.879 54.000 -0.193 0.000 0.867 52 D CB 1.110 41.888 40.800 -0.037 0.000 1.168 52 D HN 0.411 nan 8.370 nan 0.000 0.445 53 Y N 0.087 120.444 120.300 0.096 0.000 2.425 53 Y HA 0.528 5.079 4.550 0.001 0.000 0.344 53 Y C 1.047 176.993 175.900 0.077 0.000 0.969 53 Y CA -0.453 57.694 58.100 0.078 0.000 1.052 53 Y CB 2.275 40.777 38.460 0.071 0.000 1.215 53 Y HN 0.660 nan 8.280 nan 0.000 0.451 54 G N 1.430 110.360 108.800 0.218 0.000 2.627 54 G HA2 -0.236 3.724 3.960 0.001 0.000 0.214 54 G HA3 -0.236 3.724 3.960 0.001 0.000 0.214 54 G C 0.601 175.563 174.900 0.104 0.000 1.331 54 G CA -0.246 44.944 45.100 0.150 0.000 0.891 54 G HN 1.034 nan 8.290 nan 0.000 0.539 55 I N -1.834 118.775 120.570 0.065 0.000 2.614 55 I HA 0.183 4.354 4.170 0.001 0.000 0.258 55 I C 1.969 178.097 176.117 0.019 0.000 1.189 55 I CA 1.541 62.862 61.300 0.036 0.000 1.462 55 I CB -0.300 37.689 38.000 -0.018 0.000 1.092 55 I HN 0.265 nan 8.210 nan 0.000 0.442 56 L N 0.815 122.070 121.223 0.053 0.000 2.857 56 L HA 0.255 4.596 4.340 0.001 0.000 0.249 56 L C 0.093 177.157 176.870 0.324 0.000 1.172 56 L CA -0.144 54.761 54.840 0.110 0.000 0.980 56 L CB 0.024 42.111 42.059 0.047 0.000 1.299 56 L HN 0.189 nan 8.230 nan 0.000 0.535 57 Q N 1.386 121.312 119.800 0.209 0.000 2.443 57 Q HA -0.197 4.144 4.340 0.001 0.000 0.337 57 Q C -0.209 175.920 176.000 0.216 0.000 1.401 57 Q CA 0.772 56.689 55.803 0.189 0.000 0.943 57 Q CB -1.320 27.515 28.738 0.160 0.000 1.177 57 Q HN 0.286 nan 8.270 nan 0.000 0.394 58 I N 1.232 121.940 120.570 0.231 0.000 2.588 58 I HA 0.066 4.236 4.170 0.001 0.000 0.283 58 I C 1.250 177.564 176.117 0.327 0.000 1.119 58 I CA -0.098 61.337 61.300 0.225 0.000 1.419 58 I CB 0.466 38.571 38.000 0.176 0.000 1.394 58 I HN 0.230 nan 8.210 nan 0.000 0.562 59 N N 3.886 122.836 118.700 0.417 0.000 2.426 59 N HA 0.034 4.775 4.740 0.001 0.000 0.275 59 N C 0.833 176.571 175.510 0.380 0.000 1.019 59 N CA -0.140 53.137 53.050 0.379 0.000 0.941 59 N CB 1.385 40.108 38.487 0.394 0.000 1.123 59 N HN 0.605 nan 8.380 nan 0.000 0.486 60 S N 3.474 119.353 115.700 0.298 0.000 2.547 60 S HA -0.117 4.353 4.470 0.001 0.000 0.235 60 S C 1.681 176.303 174.600 0.036 0.000 0.980 60 S CA 0.390 58.724 58.200 0.224 0.000 0.941 60 S CB -0.120 63.267 63.200 0.311 0.000 0.763 60 S HN 0.759 nan 8.310 nan 0.000 0.532 61 R N -0.231 120.224 120.500 -0.075 0.000 2.062 61 R HA 0.026 4.366 4.340 0.001 0.000 0.229 61 R C 1.516 177.497 176.300 -0.531 0.000 1.128 61 R CA 1.563 57.435 56.100 -0.379 0.000 0.960 61 R CB -0.242 29.694 30.300 -0.606 0.000 0.855 61 R HN 0.590 nan 8.270 nan 0.000 0.432 62 W N -1.734 119.398 121.300 -0.280 0.000 2.699 62 W HA 0.194 4.855 4.660 0.001 0.000 0.267 62 W C 1.488 177.634 176.519 -0.622 0.000 1.182 62 W CA -0.402 56.545 57.345 -0.663 0.000 1.453 62 W CB -0.198 28.491 29.460 -1.285 0.000 1.054 62 W HN 0.067 nan 8.180 nan 0.000 0.595 63 W N -0.596 120.841 121.300 0.228 0.000 2.798 63 W HA 0.203 4.864 4.660 0.001 0.000 0.260 63 W C 0.821 177.394 176.519 0.090 0.000 1.165 63 W CA 0.196 57.632 57.345 0.152 0.000 1.501 63 W CB -0.489 29.055 29.460 0.140 0.000 1.023 63 W HN -0.337 nan 8.180 nan 0.000 0.615 64 c N -0.181 118.586 118.600 0.278 0.000 2.848 64 c HA 0.681 5.252 4.570 0.001 0.000 0.317 64 c C -0.480 173.649 174.090 0.064 0.000 1.260 64 c CA -1.248 55.165 56.329 0.139 0.000 1.656 64 c CB 0.954 43.525 42.510 0.101 0.000 2.174 64 c HN 0.207 nan 8.230 nan 0.000 0.479 65 N N 1.079 119.783 118.700 0.008 0.000 2.457 65 N HA 0.361 5.102 4.740 0.001 0.000 0.250 65 N C 0.280 175.755 175.510 -0.059 0.000 0.982 65 N CA -0.120 52.920 53.050 -0.016 0.000 0.941 65 N CB 0.852 39.328 38.487 -0.017 0.000 1.120 65 N HN 0.827 nan 8.380 nan 0.000 0.505 66 D N 2.436 122.812 120.400 -0.040 0.000 2.349 66 D HA 0.166 4.806 4.640 0.001 0.000 0.214 66 D C 1.159 177.450 176.300 -0.015 0.000 1.063 66 D CA 0.247 54.210 54.000 -0.062 0.000 0.847 66 D CB -0.393 40.414 40.800 0.012 0.000 0.933 66 D HN 0.659 nan 8.370 nan 0.000 0.513 67 G N 1.881 110.674 108.800 -0.012 0.000 2.189 67 G HA2 -0.391 3.570 3.960 0.001 0.000 0.267 67 G HA3 -0.391 3.570 3.960 0.001 0.000 0.267 67 G C 0.905 175.807 174.900 0.003 0.000 0.975 67 G CA 0.548 45.644 45.100 -0.007 0.000 0.644 67 G HN 0.636 nan 8.290 nan 0.000 0.537 68 R N -1.160 119.350 120.500 0.016 0.000 2.569 68 R HA 0.375 4.716 4.340 0.001 0.000 0.422 68 R C -0.352 175.956 176.300 0.014 0.000 0.980 68 R CA 0.235 56.346 56.100 0.019 0.000 1.164 68 R CB 0.068 30.391 30.300 0.037 0.000 1.520 68 R HN 0.175 nan 8.270 nan 0.000 0.567 69 T N 3.156 117.712 114.554 0.004 0.000 2.963 69 T HA 0.354 4.705 4.350 0.001 0.000 0.343 69 T C -2.651 172.018 174.700 -0.051 0.000 1.146 69 T CA -1.602 60.486 62.100 -0.020 0.000 1.016 69 T CB 1.736 70.597 68.868 -0.012 0.000 1.046 69 T HN -0.017 nan 8.240 nan 0.000 0.496 70 P HA 0.321 nan 4.420 nan 0.000 0.267 70 P C 1.039 178.281 177.300 -0.096 0.000 1.209 70 P CA 0.606 63.667 63.100 -0.064 0.000 0.763 70 P CB 0.362 32.030 31.700 -0.053 0.000 0.816 71 G N 2.071 110.813 108.800 -0.096 0.000 2.136 71 G HA2 -0.230 3.730 3.960 0.001 0.000 0.242 71 G HA3 -0.230 3.730 3.960 0.001 0.000 0.242 71 G C 0.301 175.096 174.900 -0.176 0.000 0.989 71 G CA 0.131 45.156 45.100 -0.125 0.000 0.682 71 G HN 0.816 nan 8.290 nan 0.000 0.522 72 S N -0.415 115.193 115.700 -0.154 0.000 2.562 72 S HA 0.550 5.021 4.470 0.001 0.000 0.281 72 S C 1.552 176.061 174.600 -0.150 0.000 1.333 72 S CA 0.035 58.128 58.200 -0.178 0.000 1.052 72 S CB 1.386 64.522 63.200 -0.107 0.000 0.884 72 S HN 0.309 nan 8.310 nan 0.000 0.506 73 R N 1.801 122.195 120.500 -0.177 0.000 2.223 73 R HA 0.129 4.469 4.340 0.001 0.000 0.198 73 R C 0.553 176.823 176.300 -0.049 0.000 0.984 73 R CA 0.540 56.577 56.100 -0.105 0.000 1.018 73 R CB -1.652 28.592 30.300 -0.092 0.000 0.945 73 R HN 0.886 nan 8.270 nan 0.000 0.479 74 N N 1.107 119.788 118.700 -0.033 0.000 2.727 74 N HA -0.167 4.574 4.740 0.001 0.000 0.249 74 N C 0.448 175.998 175.510 0.067 0.000 1.048 74 N CA 0.241 53.308 53.050 0.029 0.000 0.714 74 N CB -1.288 37.208 38.487 0.015 0.000 0.959 74 N HN 0.264 nan 8.380 nan 0.000 0.544 75 L N -1.580 119.689 121.223 0.077 0.000 2.187 75 L HA -0.220 4.120 4.340 0.001 0.000 0.213 75 L C 2.093 179.092 176.870 0.216 0.000 1.100 75 L CA 1.510 56.428 54.840 0.131 0.000 0.765 75 L CB -0.385 41.726 42.059 0.086 0.000 0.904 75 L HN 0.481 nan 8.230 nan 0.000 0.437 76 c N -0.136 118.623 118.600 0.265 0.000 2.618 76 c HA 0.089 4.660 4.570 0.001 0.000 0.264 76 c C 0.970 175.126 174.090 0.110 0.000 1.334 76 c CA -0.633 55.815 56.329 0.197 0.000 1.731 76 c CB -1.442 41.191 42.510 0.204 0.000 1.852 76 c HN 0.626 nan 8.230 nan 0.000 0.566 77 N N 1.388 120.142 118.700 0.090 0.000 2.714 77 N HA -0.193 4.548 4.740 0.001 0.000 0.253 77 N C -0.876 174.655 175.510 0.035 0.000 1.024 77 N CA 1.343 54.424 53.050 0.051 0.000 0.726 77 N CB -1.354 37.158 38.487 0.042 0.000 0.908 77 N HN 0.615 nan 8.380 nan 0.000 0.542 78 I N -4.324 116.267 120.570 0.034 0.000 2.827 78 I HA 0.580 4.750 4.170 0.001 0.000 0.298 78 I C -2.799 173.310 176.117 -0.014 0.000 1.235 78 I CA -2.573 58.732 61.300 0.009 0.000 1.021 78 I CB 1.703 39.707 38.000 0.007 0.000 1.259 78 I HN -0.282 nan 8.210 nan 0.000 0.427 79 P HA 0.178 nan 4.420 nan 0.000 0.271 79 P C 0.407 177.627 177.300 -0.134 0.000 1.216 79 P CA -0.288 62.765 63.100 -0.078 0.000 0.776 79 P CB 0.628 32.286 31.700 -0.070 0.000 0.881 80 c N 0.989 119.441 118.600 -0.248 0.000 2.419 80 c HA -0.117 4.454 4.570 0.001 0.000 0.281 80 c C 2.679 176.490 174.090 -0.464 0.000 1.336 80 c CA 1.604 57.643 56.329 -0.482 0.000 1.770 80 c CB -1.803 40.064 42.510 -1.072 0.000 1.929 80 c HN 0.681 nan 8.230 nan 0.000 0.509 81 S N 1.840 117.352 115.700 -0.312 0.000 2.442 81 S HA -0.064 4.406 4.470 0.001 0.000 0.236 81 S C 1.911 176.457 174.600 -0.090 0.000 1.007 81 S CA 1.205 59.302 58.200 -0.171 0.000 0.965 81 S CB -0.449 62.691 63.200 -0.101 0.000 0.773 81 S HN 0.632 nan 8.310 nan 0.000 0.504 82 A N 1.394 124.162 122.820 -0.087 0.000 2.019 82 A HA 0.158 4.479 4.320 0.001 0.000 0.219 82 A C 1.927 179.493 177.584 -0.030 0.000 1.164 82 A CA 1.095 53.105 52.037 -0.046 0.000 0.644 82 A CB -0.631 18.344 19.000 -0.041 0.000 0.805 82 A HN 0.485 nan 8.150 nan 0.000 0.449 83 L N -0.693 120.511 121.223 -0.031 0.000 2.610 83 L HA 0.122 4.463 4.340 0.001 0.000 0.232 83 L C 1.584 178.490 176.870 0.060 0.000 1.149 83 L CA 0.850 55.700 54.840 0.017 0.000 0.872 83 L CB -0.224 41.870 42.059 0.059 0.000 0.992 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -2.465 118.786 121.223 0.047 0.000 2.640 84 L HA 0.197 4.538 4.340 0.001 0.000 0.230 84 L C 1.152 178.062 176.870 0.066 0.000 1.123 84 L CA -0.097 54.792 54.840 0.082 0.000 0.900 84 L CB 0.084 42.196 42.059 0.089 0.000 1.146 84 L HN 0.042 nan 8.230 nan 0.000 0.484 85 S N 0.095 115.822 115.700 0.045 0.000 2.562 85 S HA -0.004 4.467 4.470 0.001 0.000 0.281 85 S C 1.536 176.187 174.600 0.084 0.000 1.333 85 S CA 0.175 58.402 58.200 0.045 0.000 1.052 85 S CB 1.076 64.289 63.200 0.022 0.000 0.884 85 S HN 0.404 nan 8.310 nan 0.000 0.506 86 S N 2.408 118.159 115.700 0.084 0.000 2.469 86 S HA -0.103 4.368 4.470 0.001 0.000 0.238 86 S C 0.387 175.110 174.600 0.204 0.000 0.998 86 S CA 0.762 59.035 58.200 0.122 0.000 0.957 86 S CB -0.277 62.937 63.200 0.023 0.000 0.764 86 S HN 0.783 nan 8.310 nan 0.000 0.514 87 D N 1.662 122.136 120.400 0.124 0.000 2.317 87 D HA 0.216 4.856 4.640 0.001 0.000 0.234 87 D C 1.022 177.323 176.300 0.001 0.000 1.112 87 D CA -0.880 53.182 54.000 0.103 0.000 0.840 87 D CB 0.841 41.681 40.800 0.067 0.000 1.078 87 D HN 0.427 nan 8.370 nan 0.000 0.486 88 I N 1.031 121.547 120.570 -0.091 0.000 3.444 88 I HA -0.043 4.128 4.170 0.001 0.000 0.287 88 I C 1.157 177.018 176.117 -0.425 0.000 1.302 88 I CA -0.018 61.121 61.300 -0.268 0.000 1.368 88 I CB -0.364 37.401 38.000 -0.393 0.000 1.048 88 I HN 0.116 nan 8.210 nan 0.000 0.487 89 T N 1.987 116.279 114.554 -0.437 0.000 2.624 89 T HA -0.277 4.074 4.350 0.001 0.000 0.268 89 T C 2.093 176.653 174.700 -0.232 0.000 1.041 89 T CA 2.306 64.174 62.100 -0.386 0.000 1.159 89 T CB -0.370 68.429 68.868 -0.114 0.000 0.863 89 T HN 0.668 nan 8.240 nan 0.000 0.434 90 A N 0.745 123.478 122.820 -0.145 0.000 1.929 90 A HA -0.001 4.319 4.320 0.001 0.000 0.216 90 A C 2.637 180.160 177.584 -0.102 0.000 1.176 90 A CA 1.707 53.688 52.037 -0.093 0.000 0.628 90 A CB -0.799 18.169 19.000 -0.054 0.000 0.816 90 A HN 0.413 nan 8.150 nan 0.000 0.444 91 S N -0.533 115.095 115.700 -0.120 0.000 2.382 91 S HA -0.121 4.349 4.470 0.001 0.000 0.228 91 S C 1.867 176.368 174.600 -0.165 0.000 1.027 91 S CA 1.492 59.629 58.200 -0.106 0.000 0.991 91 S CB -0.291 62.849 63.200 -0.101 0.000 0.823 91 S HN 0.342 nan 8.310 nan 0.000 0.469 92 V N 2.415 122.175 119.914 -0.257 0.000 2.453 92 V HA -0.079 4.042 4.120 0.001 0.000 0.247 92 V C 2.045 177.952 176.094 -0.311 0.000 1.048 92 V CA 1.282 63.379 62.300 -0.338 0.000 1.049 92 V CB -0.615 30.961 31.823 -0.412 0.000 0.672 92 V HN 0.414 nan 8.190 nan 0.000 0.457 93 N N -0.688 117.879 118.700 -0.222 0.000 2.188 93 N HA -0.147 4.594 4.740 0.001 0.000 0.184 93 N C 1.798 177.224 175.510 -0.140 0.000 1.018 93 N CA 1.604 54.552 53.050 -0.170 0.000 0.858 93 N CB -0.641 37.787 38.487 -0.098 0.000 0.989 93 N HN 0.497 nan 8.380 nan 0.000 0.426 94 c N 0.649 119.181 118.600 -0.114 0.000 2.457 94 c HA 0.220 4.791 4.570 0.001 0.000 0.278 94 c C 2.706 176.701 174.090 -0.158 0.000 1.309 94 c CA 0.790 57.067 56.329 -0.087 0.000 1.735 94 c CB -1.129 41.367 42.510 -0.023 0.000 1.992 94 c HN 0.455 nan 8.230 nan 0.000 0.493 95 A N 0.457 123.196 122.820 -0.136 0.000 1.930 95 A HA -0.156 4.165 4.320 0.001 0.000 0.217 95 A C 2.165 179.682 177.584 -0.112 0.000 1.175 95 A CA 1.680 53.694 52.037 -0.039 0.000 0.627 95 A CB -0.530 18.455 19.000 -0.025 0.000 0.815 95 A HN 0.734 nan 8.150 nan 0.000 0.443 96 K N -0.283 119.914 120.400 -0.339 0.000 2.044 96 K HA -0.231 4.089 4.320 0.001 0.000 0.210 96 K C 2.185 178.760 176.600 -0.043 0.000 1.049 96 K CA 1.867 57.892 56.287 -0.436 0.000 0.927 96 K CB -0.166 31.955 32.500 -0.633 0.000 0.713 96 K HN 0.398 nan 8.250 nan 0.000 0.443 97 K N 1.539 121.902 120.400 -0.061 0.000 2.032 97 K HA -0.126 4.194 4.320 0.001 0.000 0.209 97 K C 1.807 178.379 176.600 -0.047 0.000 1.048 97 K CA 1.377 57.675 56.287 0.017 0.000 0.927 97 K CB -0.217 32.318 32.500 0.059 0.000 0.712 97 K HN 0.095 nan 8.250 nan 0.000 0.441 98 I N -0.105 120.284 120.570 -0.302 0.000 2.226 98 I HA -0.241 3.930 4.170 0.001 0.000 0.245 98 I C 2.003 178.053 176.117 -0.111 0.000 1.100 98 I CA 0.934 61.940 61.300 -0.490 0.000 1.374 98 I CB -0.167 37.338 38.000 -0.825 0.000 1.057 98 I HN -0.027 nan 8.210 nan 0.000 0.413 99 V N -0.483 119.489 119.914 0.096 0.000 2.591 99 V HA -0.091 4.029 4.120 0.001 0.000 0.249 99 V C 1.197 177.438 176.094 0.245 0.000 1.053 99 V CA 0.532 62.972 62.300 0.235 0.000 1.068 99 V CB -0.569 31.532 31.823 0.463 0.000 0.689 99 V HN 0.330 nan 8.190 nan 0.000 0.462 100 S N 2.194 118.059 115.700 0.275 0.000 4.001 100 S HA -0.094 4.376 4.470 0.001 0.000 0.457 100 S C 0.118 174.788 174.600 0.116 0.000 0.787 100 S CA 1.437 59.747 58.200 0.184 0.000 1.758 100 S CB -1.142 62.160 63.200 0.170 0.000 1.159 100 S HN 0.845 nan 8.310 nan 0.000 0.562 105 M N 1.496 120.880 119.600 -0.359 0.000 2.632 105 M HA 0.087 4.568 4.480 0.001 0.000 0.256 105 M C 1.772 177.947 176.300 -0.208 0.000 1.080 105 M CA 0.639 55.537 55.300 -0.671 0.000 1.084 105 M CB -0.423 30.843 32.600 -2.223 0.000 1.439 105 M HN 0.339 nan 8.290 nan 0.000 0.509 106 N N 0.820 119.566 118.700 0.076 0.000 2.430 106 N HA -0.111 4.629 4.740 0.001 0.000 0.186 106 N C 1.726 177.308 175.510 0.119 0.000 1.032 106 N CA 0.704 53.909 53.050 0.258 0.000 0.893 106 N CB 0.014 38.619 38.487 0.196 0.000 0.957 106 N HN 0.359 nan 8.380 nan 0.000 0.442 107 A N 0.698 123.485 122.820 -0.057 0.000 1.978 107 A HA -0.134 4.187 4.320 0.001 0.000 0.220 107 A C 0.492 177.891 177.584 -0.310 0.000 1.170 107 A CA 0.716 52.589 52.037 -0.274 0.000 0.636 107 A CB -0.240 18.412 19.000 -0.580 0.000 0.810 107 A HN 0.367 nan 8.150 nan 0.000 0.448 108 W N 0.799 122.085 121.300 -0.022 0.000 2.422 108 W HA 0.346 5.007 4.660 0.001 0.000 0.349 108 W C 0.735 177.326 176.519 0.120 0.000 1.062 108 W CA -0.763 56.599 57.345 0.028 0.000 1.497 108 W CB 0.479 29.922 29.460 -0.029 0.000 1.407 108 W HN 0.049 nan 8.180 nan 0.000 0.393 109 V N 3.689 123.729 119.914 0.209 0.000 2.332 109 V HA -0.347 3.774 4.120 0.001 0.000 0.248 109 V C 2.346 178.513 176.094 0.123 0.000 1.055 109 V CA 2.649 65.033 62.300 0.139 0.000 1.038 109 V CB -0.949 30.916 31.823 0.071 0.000 0.651 109 V HN 0.629 nan 8.190 nan 0.000 0.450 110 A N -0.889 122.014 122.820 0.139 0.000 1.902 110 A HA -0.299 4.022 4.320 0.001 0.000 0.217 110 A C 1.967 179.558 177.584 0.012 0.000 1.181 110 A CA 2.038 54.100 52.037 0.041 0.000 0.623 110 A CB -0.995 18.058 19.000 0.090 0.000 0.818 110 A HN 0.764 nan 8.150 nan 0.000 0.443 111 W N 0.571 121.860 121.300 -0.019 0.000 2.338 111 W HA -0.212 4.448 4.660 0.001 0.000 0.304 111 W C 2.350 178.823 176.519 -0.076 0.000 1.212 111 W CA 2.107 59.405 57.345 -0.078 0.000 1.264 111 W CB -0.216 29.189 29.460 -0.091 0.000 1.142 111 W HN 0.285 nan 8.180 nan 0.000 0.512 112 R N 0.149 120.687 120.500 0.063 0.000 2.080 112 R HA -0.203 4.137 4.340 0.001 0.000 0.236 112 R C 2.002 178.126 176.300 -0.293 0.000 1.137 112 R CA 2.358 58.349 56.100 -0.182 0.000 0.943 112 R CB -0.739 29.616 30.300 0.093 0.000 0.846 112 R HN 0.383 nan 8.270 nan 0.000 0.431 113 N N -0.802 117.784 118.700 -0.191 0.000 2.354 113 N HA -0.065 4.676 4.740 0.001 0.000 0.179 113 N C 1.225 176.565 175.510 -0.283 0.000 1.021 113 N CA 0.561 53.489 53.050 -0.204 0.000 0.887 113 N CB 0.239 38.637 38.487 -0.147 0.000 0.974 113 N HN 0.122 nan 8.380 nan 0.000 0.437 114 R N -0.712 119.554 120.500 -0.391 0.000 2.394 114 R HA 0.283 4.623 4.340 0.001 0.000 0.220 114 R C 0.975 177.071 176.300 -0.340 0.000 0.887 114 R CA 0.311 56.122 56.100 -0.481 0.000 1.034 114 R CB 0.148 29.785 30.300 -1.106 0.000 1.179 114 R HN 0.287 nan 8.270 nan 0.000 0.561 115 c N 0.578 118.919 118.600 -0.431 0.000 2.374 115 c HA 0.245 4.815 4.570 0.001 0.000 0.412 115 c C 1.173 174.952 174.090 -0.517 0.000 1.421 115 c CA -0.472 55.626 56.329 -0.385 0.000 2.484 115 c CB 0.262 42.530 42.510 -0.402 0.000 2.598 115 c HN 0.214 nan 8.230 nan 0.000 0.584 116 K N 1.550 121.362 120.400 -0.979 0.000 2.451 116 K HA 0.318 4.638 4.320 0.001 0.000 0.280 116 K C 0.910 177.286 176.600 -0.373 0.000 1.020 116 K CA 1.237 57.028 56.287 -0.828 0.000 1.008 116 K CB -0.017 31.742 32.500 -1.235 0.000 0.917 116 K HN 0.714 nan 8.250 nan 0.000 0.478 117 G N 2.760 111.442 108.800 -0.197 0.000 2.221 117 G HA2 -0.260 3.701 3.960 0.001 0.000 0.265 117 G HA3 -0.260 3.701 3.960 0.001 0.000 0.265 117 G C 0.024 174.880 174.900 -0.074 0.000 1.041 117 G CA 0.787 45.823 45.100 -0.106 0.000 0.807 117 G HN 0.872 nan 8.290 nan 0.000 0.502 118 T N -3.357 111.167 114.554 -0.050 0.000 2.926 118 T HA 0.570 4.920 4.350 0.001 0.000 0.289 118 T C -0.250 174.479 174.700 0.048 0.000 1.054 118 T CA -0.037 62.067 62.100 0.006 0.000 1.015 118 T CB 2.195 71.088 68.868 0.042 0.000 1.167 118 T HN 0.081 nan 8.240 nan 0.000 0.526 119 D N 1.426 121.860 120.400 0.057 0.000 2.489 119 D HA 0.105 4.745 4.640 0.001 0.000 0.237 119 D C 1.600 177.977 176.300 0.129 0.000 1.212 119 D CA -0.146 53.894 54.000 0.067 0.000 1.058 119 D CB -0.237 40.582 40.800 0.032 0.000 1.098 119 D HN 0.551 nan 8.370 nan 0.000 0.509 120 V N 1.295 121.318 119.914 0.183 0.000 2.809 120 V HA -0.133 3.987 4.120 0.001 0.000 0.256 120 V C 1.673 177.975 176.094 0.347 0.000 1.080 120 V CA 0.955 63.454 62.300 0.331 0.000 1.102 120 V CB -0.328 31.659 31.823 0.274 0.000 0.705 120 V HN 0.297 nan 8.190 nan 0.000 0.475 121 Q N 0.697 120.621 119.800 0.207 0.000 2.500 121 Q HA 0.120 4.461 4.340 0.001 0.000 0.213 121 Q C 2.366 178.446 176.000 0.133 0.000 0.974 121 Q CA 1.333 57.239 55.803 0.172 0.000 0.918 121 Q CB -0.513 28.295 28.738 0.117 0.000 0.980 121 Q HN 0.804 nan 8.270 nan 0.000 0.505 122 A N 0.023 122.894 122.820 0.085 0.000 1.892 122 A HA -0.199 4.122 4.320 0.001 0.000 0.218 122 A C 1.624 179.182 177.584 -0.043 0.000 1.188 122 A CA 1.371 53.380 52.037 -0.046 0.000 0.631 122 A CB -1.172 17.721 19.000 -0.179 0.000 0.822 122 A HN 0.494 nan 8.150 nan 0.000 0.447 123 W N -0.793 120.553 121.300 0.077 0.000 2.389 123 W HA -0.079 4.581 4.660 0.001 0.000 0.267 123 W C 1.503 178.056 176.519 0.057 0.000 1.219 123 W CA 0.449 57.844 57.345 0.084 0.000 1.189 123 W CB -0.176 29.353 29.460 0.115 0.000 1.129 123 W HN 0.207 nan 8.180 nan 0.000 0.581 124 I N -0.302 120.400 120.570 0.221 0.000 4.057 124 I HA 0.077 4.247 4.170 0.001 0.000 0.334 124 I C 0.774 176.940 176.117 0.081 0.000 1.308 124 I CA 0.080 61.467 61.300 0.145 0.000 1.125 124 I CB -0.592 37.499 38.000 0.151 0.000 1.034 124 I HN -0.210 nan 8.210 nan 0.000 0.401 125 R N 0.928 121.460 120.500 0.053 0.000 2.522 125 R HA 0.241 4.582 4.340 0.001 0.000 0.284 125 R C 1.183 177.494 176.300 0.018 0.000 1.032 125 R CA 0.885 56.998 56.100 0.022 0.000 1.049 125 R CB 0.039 30.335 30.300 -0.007 0.000 0.956 125 R HN 0.378 nan 8.270 nan 0.000 0.422 126 G N 1.831 110.641 108.800 0.017 0.000 2.143 126 G HA2 -0.295 3.665 3.960 0.001 0.000 0.249 126 G HA3 -0.295 3.665 3.960 0.001 0.000 0.249 126 G C 0.394 175.304 174.900 0.017 0.000 0.981 126 G CA -0.070 45.038 45.100 0.013 0.000 0.665 126 G HN 0.646 nan 8.290 nan 0.000 0.528 127 C N 0.000 119.314 119.300 0.023 0.000 2.653 127 C HA 0.000 4.461 4.460 0.001 0.000 0.325 127 C CA 0.000 59.032 59.018 0.023 0.000 1.963 127 C CB 0.000 27.757 27.740 0.028 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568