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 1gwk_1_B DATA FIRST_RESID 3 DATA SEQUENCE VRATYTVIFK NASGLPNGYD NWGWGCTLSY YGGAXIINPQ EGKYGAVSLK DATA SEQUENCE RNSGSFRGGS LRFDXKNEGK VKILVENSEA DEKFEVETIS PSDEYVTYIL DATA SEQUENCE DVDFDLPFDR IDFQDAPGNG DRIWIKNLVH STGSADDFVD PINLEH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.081 176.094 -0.022 0.000 1.182 3 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 3 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 4 R N 3.046 123.534 120.500 -0.020 0.000 2.316 4 R HA 0.770 5.110 4.340 -0.001 0.000 0.314 4 R C 0.230 176.495 176.300 -0.059 0.000 1.069 4 R CA 0.579 56.666 56.100 -0.021 0.000 0.959 4 R CB 1.111 31.410 30.300 -0.002 0.000 0.987 4 R HN 1.817 nan 8.270 nan 0.000 0.446 5 A N 3.718 126.472 122.820 -0.109 0.000 2.462 5 A HA 0.196 4.515 4.320 -0.001 0.000 0.243 5 A C -0.214 177.196 177.584 -0.290 0.000 1.076 5 A CA -0.108 51.763 52.037 -0.276 0.000 0.773 5 A CB 0.504 19.198 19.000 -0.510 0.000 1.010 5 A HN 0.825 nan 8.150 nan 0.000 0.493 6 T N 2.755 117.147 114.554 -0.270 0.000 2.733 6 T HA 0.443 4.792 4.350 -0.001 0.000 0.294 6 T C -0.985 173.561 174.700 -0.258 0.000 0.956 6 T CA 0.450 62.467 62.100 -0.140 0.000 0.987 6 T CB -0.180 68.681 68.868 -0.012 0.000 0.920 6 T HN 0.375 nan 8.240 nan 0.000 0.470 7 Y N 2.019 122.305 120.300 -0.024 0.000 2.326 7 Y HA 0.360 4.909 4.550 -0.001 0.000 0.337 7 Y C 1.118 177.068 175.900 0.082 0.000 1.023 7 Y CA -0.688 57.394 58.100 -0.030 0.000 1.143 7 Y CB 1.091 39.476 38.460 -0.125 0.000 1.183 7 Y HN 0.449 nan 8.280 nan 0.000 0.485 8 T N 3.960 118.690 114.554 0.293 0.000 2.788 8 T HA 0.342 4.691 4.350 -0.001 0.000 0.296 8 T C -0.441 174.418 174.700 0.265 0.000 1.009 8 T CA -0.673 61.620 62.100 0.322 0.000 0.949 8 T CB 0.406 69.588 68.868 0.524 0.000 0.946 8 T HN 0.264 nan 8.240 nan 0.000 0.453 9 V N 5.694 125.731 119.914 0.205 0.000 2.427 9 V HA 0.207 4.327 4.120 -0.001 0.000 0.268 9 V C 1.307 177.490 176.094 0.150 0.000 1.046 9 V CA -0.025 62.359 62.300 0.140 0.000 0.970 9 V CB 0.260 32.141 31.823 0.098 0.000 1.001 9 V HN 0.881 nan 8.190 nan 0.000 0.476 10 I N 4.599 125.216 120.570 0.079 0.000 2.494 10 I HA 0.164 4.334 4.170 -0.001 0.000 0.250 10 I C 0.490 176.711 176.117 0.173 0.000 1.112 10 I CA 1.142 62.477 61.300 0.058 0.000 1.438 10 I CB 0.159 38.108 38.000 -0.086 0.000 1.111 10 I HN 0.690 nan 8.210 nan 0.000 0.431 11 F N -1.386 118.570 119.950 0.010 0.000 2.703 11 F HA 0.501 5.027 4.527 -0.001 0.000 0.308 11 F C -0.112 175.709 175.800 0.036 0.000 1.126 11 F CA -1.250 56.761 58.000 0.019 0.000 0.959 11 F CB 0.964 39.965 39.000 0.002 0.000 1.297 11 F HN -0.341 nan 8.300 nan 0.000 0.441 12 K N 0.572 121.059 120.400 0.146 0.000 2.312 12 K HA 0.274 4.594 4.320 -0.001 0.000 0.223 12 K C -0.308 176.401 176.600 0.181 0.000 1.043 12 K CA -0.231 56.095 56.287 0.064 0.000 0.981 12 K CB -0.113 32.415 32.500 0.047 0.000 1.142 12 K HN 0.557 nan 8.250 nan 0.000 0.463 13 N N 1.204 120.005 118.700 0.169 0.000 2.438 13 N HA 0.279 5.019 4.740 -0.001 0.000 0.282 13 N C -1.138 174.488 175.510 0.192 0.000 1.037 13 N CA -0.055 53.099 53.050 0.173 0.000 0.942 13 N CB 1.789 40.319 38.487 0.072 0.000 1.136 13 N HN 0.250 nan 8.380 nan 0.000 0.481 14 A N 0.901 123.830 122.820 0.183 0.000 2.304 14 A HA 0.412 4.731 4.320 -0.001 0.000 0.323 14 A C 0.759 178.317 177.584 -0.042 0.000 1.195 14 A CA -0.579 51.443 52.037 -0.026 0.000 0.826 14 A CB 0.497 19.336 19.000 -0.268 0.000 1.184 14 A HN 0.662 nan 8.150 nan 0.000 0.496 15 S N 1.145 116.714 115.700 -0.217 0.000 2.559 15 S HA 0.555 5.025 4.470 -0.001 0.000 0.226 15 S C 0.676 174.806 174.600 -0.784 0.000 1.000 15 S CA 0.364 58.399 58.200 -0.275 0.000 0.948 15 S CB -0.069 63.060 63.200 -0.119 0.000 0.870 15 S HN 1.922 nan 8.310 nan 0.000 0.497 16 G N 0.588 108.680 108.800 -1.179 0.000 2.428 16 G HA2 0.454 4.414 3.960 -0.001 0.000 0.304 16 G HA3 0.454 4.414 3.960 -0.001 0.000 0.304 16 G C -1.448 172.989 174.900 -0.772 0.000 1.303 16 G CA -1.140 43.209 45.100 -1.252 0.000 0.825 16 G HN 0.257 nan 8.290 nan 0.000 0.484 17 L N 1.482 122.519 121.223 -0.311 0.000 2.506 17 L HA 0.220 4.560 4.340 -0.001 0.000 0.281 17 L C -1.656 175.155 176.870 -0.097 0.000 1.228 17 L CA -0.988 53.789 54.840 -0.105 0.000 0.850 17 L CB 0.225 42.309 42.059 0.042 0.000 1.110 17 L HN 0.257 nan 8.230 nan 0.000 0.496 18 P HA 0.041 nan 4.420 nan 0.000 0.269 18 P C -1.019 176.386 177.300 0.175 0.000 1.209 18 P CA -0.347 62.787 63.100 0.056 0.000 0.776 18 P CB 0.265 32.000 31.700 0.059 0.000 0.876 19 N N 1.532 120.331 118.700 0.166 0.000 2.458 19 N HA 0.172 4.911 4.740 -0.001 0.000 0.258 19 N C 1.305 176.962 175.510 0.245 0.000 1.219 19 N CA 0.898 54.043 53.050 0.158 0.000 0.902 19 N CB 0.075 38.626 38.487 0.106 0.000 1.076 19 N HN 0.789 nan 8.380 nan 0.000 0.455 20 G N 0.514 109.396 108.800 0.138 0.000 2.148 20 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 20 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 20 G C -0.780 174.034 174.900 -0.143 0.000 0.981 20 G CA 0.244 45.354 45.100 0.017 0.000 0.670 20 G HN 0.600 nan 8.290 nan 0.000 0.528 21 Y N -0.106 120.213 120.300 0.031 0.000 2.485 21 Y HA 0.689 5.238 4.550 -0.001 0.000 0.345 21 Y C 0.095 176.009 175.900 0.023 0.000 0.998 21 Y CA -1.089 57.025 58.100 0.024 0.000 1.059 21 Y CB 2.027 40.536 38.460 0.081 0.000 1.234 21 Y HN 0.115 nan 8.280 nan 0.000 0.461 22 D N 0.449 120.914 120.400 0.108 0.000 2.467 22 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 22 D C -1.429 174.984 176.300 0.189 0.000 1.038 22 D CA -0.617 53.473 54.000 0.151 0.000 1.038 22 D CB 1.573 42.478 40.800 0.175 0.000 1.278 22 D HN 0.504 nan 8.370 nan 0.000 0.564 23 N N 1.233 120.111 118.700 0.298 0.000 2.479 23 N HA 0.195 4.935 4.740 -0.001 0.000 0.261 23 N C -0.858 174.965 175.510 0.521 0.000 0.979 23 N CA -0.473 52.763 53.050 0.311 0.000 0.930 23 N CB 0.424 39.042 38.487 0.218 0.000 1.172 23 N HN 0.320 nan 8.380 nan 0.000 0.499 24 W N 2.533 123.923 121.300 0.150 0.000 3.223 24 W HA 0.481 5.140 4.660 -0.001 0.000 0.389 24 W C 1.223 177.885 176.519 0.239 0.000 1.118 24 W CA -0.848 56.597 57.345 0.166 0.000 1.902 24 W CB -0.252 29.300 29.460 0.153 0.000 1.094 24 W HN 0.516 nan 8.180 nan 0.000 0.666 25 G N 0.512 109.543 108.800 0.386 0.000 2.525 25 G HA2 0.372 4.331 3.960 -0.001 0.000 0.276 25 G HA3 0.372 4.331 3.960 -0.001 0.000 0.276 25 G C -1.084 174.061 174.900 0.408 0.000 1.388 25 G CA -0.134 45.143 45.100 0.295 0.000 1.050 25 G HN 0.238 nan 8.290 nan 0.000 0.520 26 W N -5.020 116.324 121.300 0.073 0.000 3.059 26 W HA 0.508 5.168 4.660 -0.001 0.000 0.329 26 W C 0.516 177.055 176.519 0.033 0.000 1.246 26 W CA -0.729 56.643 57.345 0.044 0.000 1.190 26 W CB 0.617 30.101 29.460 0.039 0.000 1.423 26 W HN 1.659 nan 8.180 nan 0.000 0.571 27 G N 0.139 109.021 108.800 0.137 0.000 2.203 27 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.263 27 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.263 27 G C -0.212 174.622 174.900 -0.110 0.000 1.012 27 G CA 0.496 45.612 45.100 0.028 0.000 0.749 27 G HN 1.011 nan 8.290 nan 0.000 0.512 28 C N -1.218 118.012 119.300 -0.116 0.000 2.898 28 C HA 0.836 5.295 4.460 -0.001 0.000 0.304 28 C C 0.362 175.295 174.990 -0.095 0.000 1.237 28 C CA -0.552 58.386 59.018 -0.135 0.000 1.529 28 C CB 1.948 29.577 27.740 -0.184 0.000 2.021 28 C HN 0.432 nan 8.230 nan 0.000 0.474 29 T N 1.989 116.473 114.554 -0.117 0.000 2.823 29 T HA 0.659 5.008 4.350 -0.001 0.000 0.279 29 T C -0.920 173.681 174.700 -0.165 0.000 0.998 29 T CA -0.169 61.866 62.100 -0.108 0.000 0.994 29 T CB 0.599 69.409 68.868 -0.098 0.000 0.960 29 T HN 0.356 nan 8.240 nan 0.000 0.448 30 L N 3.776 124.904 121.223 -0.158 0.000 2.307 30 L HA 0.639 4.979 4.340 -0.001 0.000 0.284 30 L C 0.341 177.017 176.870 -0.323 0.000 1.023 30 L CA -0.035 54.636 54.840 -0.281 0.000 0.810 30 L CB 1.799 43.714 42.059 -0.240 0.000 1.231 30 L HN 0.778 nan 8.230 nan 0.000 0.423 31 S N 1.353 116.760 115.700 -0.488 0.000 2.709 31 S HA 0.818 5.288 4.470 -0.001 0.000 0.302 31 S C -1.314 172.851 174.600 -0.725 0.000 1.127 31 S CA -0.766 57.200 58.200 -0.390 0.000 0.905 31 S CB 1.551 64.644 63.200 -0.177 0.000 1.151 31 S HN 0.270 nan 8.310 nan 0.000 0.510 32 Y N -0.302 120.013 120.300 0.025 0.000 2.421 32 Y HA 0.750 5.300 4.550 -0.001 0.000 0.339 32 Y C -0.927 175.102 175.900 0.216 0.000 0.996 32 Y CA -0.780 57.362 58.100 0.070 0.000 1.046 32 Y CB 1.726 40.196 38.460 0.016 0.000 1.226 32 Y HN 0.886 nan 8.280 nan 0.000 0.445 33 Y N -0.041 120.365 120.300 0.177 0.000 2.573 33 Y HA 0.498 5.047 4.550 -0.001 0.000 0.328 33 Y C 0.447 176.454 175.900 0.179 0.000 1.170 33 Y CA -0.671 57.524 58.100 0.157 0.000 1.078 33 Y CB 2.050 40.587 38.460 0.128 0.000 1.341 33 Y HN 0.746 nan 8.280 nan 0.000 0.459 34 G N 2.091 110.564 108.800 -0.545 0.000 2.203 34 G HA2 0.041 4.001 3.960 -0.001 0.000 0.263 34 G HA3 0.041 4.001 3.960 -0.001 0.000 0.263 34 G C 1.184 176.039 174.900 -0.076 0.000 1.012 34 G CA 1.387 46.288 45.100 -0.332 0.000 0.749 34 G HN 2.266 nan 8.290 nan 0.000 0.512 35 G N -2.161 106.634 108.800 -0.008 0.000 2.184 35 G HA2 0.150 4.110 3.960 -0.001 0.000 0.264 35 G HA3 0.150 4.110 3.960 -0.001 0.000 0.264 35 G C 0.842 175.844 174.900 0.170 0.000 0.975 35 G CA 1.341 46.485 45.100 0.073 0.000 0.642 35 G HN 2.280 nan 8.290 nan 0.000 0.536 39 I N 4.768 125.041 120.570 -0.494 0.000 2.331 39 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 39 I C 0.052 175.937 176.117 -0.387 0.000 0.998 39 I CA -0.280 60.795 61.300 -0.376 0.000 1.267 39 I CB 1.197 39.026 38.000 -0.286 0.000 1.386 39 I HN 0.460 nan 8.210 nan 0.000 0.476 40 N N 8.881 127.398 118.700 -0.305 0.000 2.706 40 N HA 0.398 5.138 4.740 -0.001 0.000 0.240 40 N C -2.759 172.635 175.510 -0.194 0.000 1.039 40 N CA -2.160 50.735 53.050 -0.258 0.000 0.888 40 N CB 1.077 39.427 38.487 -0.229 0.000 1.128 40 N HN 0.160 nan 8.380 nan 0.000 0.512 41 P HA 0.119 nan 4.420 nan 0.000 0.278 41 P C -0.667 176.556 177.300 -0.128 0.000 1.238 41 P CA -0.232 62.771 63.100 -0.161 0.000 0.794 41 P CB 0.797 32.403 31.700 -0.157 0.000 0.955 42 Q N 1.505 121.240 119.800 -0.107 0.000 2.261 42 Q HA 0.100 4.440 4.340 -0.001 0.000 0.252 42 Q C -0.082 175.860 176.000 -0.097 0.000 0.915 42 Q CA -0.497 55.257 55.803 -0.082 0.000 0.915 42 Q CB 0.639 29.348 28.738 -0.048 0.000 1.204 42 Q HN 0.410 nan 8.270 nan 0.000 0.421 43 E N 1.834 121.977 120.200 -0.095 0.000 2.465 43 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 43 E C 0.494 177.010 176.600 -0.139 0.000 0.980 43 E CA 1.140 57.469 56.400 -0.119 0.000 0.927 43 E CB 0.047 29.695 29.700 -0.087 0.000 0.934 43 E HN 0.884 nan 8.360 nan 0.000 0.459 44 G N 4.407 113.063 108.800 -0.240 0.000 2.179 44 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 44 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 44 G C 0.757 175.504 174.900 -0.255 0.000 0.977 44 G CA 0.427 45.361 45.100 -0.275 0.000 0.641 44 G HN 0.547 nan 8.290 nan 0.000 0.533 45 K N -0.484 119.804 120.400 -0.188 0.000 2.355 45 K HA 0.279 4.599 4.320 -0.001 0.000 0.198 45 K C 0.750 177.509 176.600 0.264 0.000 1.039 45 K CA -0.067 56.263 56.287 0.072 0.000 1.075 45 K CB 0.379 32.956 32.500 0.129 0.000 0.870 45 K HN 0.621 nan 8.250 nan 0.000 0.540 46 Y N 0.471 120.845 120.300 0.123 0.000 3.396 46 Y HA -0.252 4.298 4.550 -0.001 0.000 0.214 46 Y C 0.988 176.912 175.900 0.039 0.000 1.203 46 Y CA 0.523 58.690 58.100 0.113 0.000 1.401 46 Y CB -2.491 36.074 38.460 0.175 0.000 1.409 46 Y HN 0.111 nan 8.280 nan 0.000 0.594 47 G N 0.136 108.898 108.800 -0.064 0.000 2.562 47 G HA2 0.457 4.416 3.960 -0.001 0.000 0.233 47 G HA3 0.457 4.416 3.960 -0.001 0.000 0.233 47 G C 0.011 174.524 174.900 -0.645 0.000 1.266 47 G CA 0.182 44.980 45.100 -0.503 0.000 0.852 47 G HN 0.978 nan 8.290 nan 0.000 0.581 48 A N 0.801 122.937 122.820 -1.140 0.000 2.515 48 A HA 0.649 4.969 4.320 -0.001 0.000 0.298 48 A C -0.680 176.610 177.584 -0.490 0.000 1.059 48 A CA -0.529 51.054 52.037 -0.756 0.000 0.698 48 A CB 1.967 20.420 19.000 -0.912 0.000 1.289 48 A HN 0.996 nan 8.150 nan 0.000 0.404 49 V N 1.533 121.343 119.914 -0.173 0.000 2.432 49 V HA 0.529 4.649 4.120 -0.001 0.000 0.275 49 V C 0.578 176.719 176.094 0.079 0.000 1.043 49 V CA 0.013 62.313 62.300 0.000 0.000 0.925 49 V CB 1.479 33.355 31.823 0.088 0.000 0.985 49 V HN 0.878 nan 8.190 nan 0.000 0.466 50 S N 6.530 122.313 115.700 0.138 0.000 2.622 50 S HA 0.508 4.977 4.470 -0.001 0.000 0.283 50 S C -0.597 174.126 174.600 0.205 0.000 1.197 50 S CA -0.632 57.678 58.200 0.182 0.000 1.146 50 S CB 0.006 63.382 63.200 0.293 0.000 1.007 50 S HN 0.589 nan 8.310 nan 0.000 0.478 51 L N 4.385 125.733 121.223 0.209 0.000 2.325 51 L HA 0.403 4.743 4.340 -0.001 0.000 0.284 51 L C 0.131 177.161 176.870 0.267 0.000 1.089 51 L CA -0.456 54.549 54.840 0.275 0.000 0.836 51 L CB 0.538 42.791 42.059 0.323 0.000 1.184 51 L HN 0.454 nan 8.230 nan 0.000 0.444 52 K N 4.861 125.320 120.400 0.099 0.000 2.265 52 K HA 0.298 4.618 4.320 -0.001 0.000 0.267 52 K C -0.402 176.008 176.600 -0.317 0.000 0.994 52 K CA -0.544 55.595 56.287 -0.248 0.000 0.860 52 K CB 1.042 32.976 32.500 -0.944 0.000 1.099 52 K HN 0.370 nan 8.250 nan 0.000 0.448 53 R N 3.884 124.149 120.500 -0.393 0.000 2.298 53 R HA 0.134 4.473 4.340 -0.001 0.000 0.310 53 R C 0.052 176.030 176.300 -0.538 0.000 1.068 53 R CA 0.269 55.922 56.100 -0.746 0.000 0.957 53 R CB 0.316 30.296 30.300 -0.534 0.000 1.003 53 R HN 0.906 nan 8.270 nan 0.000 0.454 54 N N 0.528 118.928 118.700 -0.500 0.000 2.223 54 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 54 N C -0.116 175.254 175.510 -0.234 0.000 1.016 54 N CA 0.820 53.693 53.050 -0.295 0.000 0.863 54 N CB 0.149 38.522 38.487 -0.189 0.000 0.983 54 N HN 0.306 nan 8.380 nan 0.000 0.429 55 S N -1.315 114.228 115.700 -0.261 0.000 2.546 55 S HA 0.596 5.066 4.470 -0.001 0.000 0.274 55 S C -0.333 174.112 174.600 -0.258 0.000 1.121 55 S CA -0.085 57.991 58.200 -0.207 0.000 0.887 55 S CB 1.324 64.436 63.200 -0.147 0.000 1.094 55 S HN 0.525 nan 8.310 nan 0.000 0.474 56 G N 2.196 110.857 108.800 -0.232 0.000 2.782 56 G HA2 0.037 3.997 3.960 -0.001 0.000 0.228 56 G HA3 0.037 3.997 3.960 -0.001 0.000 0.228 56 G C -0.504 174.174 174.900 -0.370 0.000 1.372 56 G CA -0.146 44.784 45.100 -0.283 0.000 0.862 56 G HN 1.231 nan 8.290 nan 0.000 0.547 57 S N -1.145 114.279 115.700 -0.459 0.000 2.550 57 S HA 0.745 5.215 4.470 -0.001 0.000 0.270 57 S C -1.005 173.174 174.600 -0.701 0.000 1.145 57 S CA -0.561 57.345 58.200 -0.490 0.000 0.852 57 S CB 1.278 64.314 63.200 -0.272 0.000 1.119 57 S HN 0.735 nan 8.310 nan 0.000 0.465 58 F N 1.499 121.035 119.950 -0.690 0.000 2.450 58 F HA 0.769 5.295 4.527 -0.001 0.000 0.328 58 F C 0.631 175.964 175.800 -0.777 0.000 1.068 58 F CA -0.773 56.681 58.000 -0.909 0.000 1.007 58 F CB 0.779 38.773 39.000 -1.677 0.000 1.251 58 F HN 0.165 nan 8.300 nan 0.000 0.492 59 R N 0.476 120.880 120.500 -0.159 0.000 2.502 59 R HA 0.509 4.849 4.340 -0.001 0.000 0.298 59 R C 0.178 176.620 176.300 0.237 0.000 1.018 59 R CA -0.364 55.749 56.100 0.022 0.000 0.899 59 R CB 0.901 31.198 30.300 -0.004 0.000 1.181 59 R HN 0.832 nan 8.270 nan 0.000 0.444 60 G N 2.535 111.560 108.800 0.374 0.000 2.594 60 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.297 60 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.297 60 G C 0.597 175.748 174.900 0.419 0.000 1.273 60 G CA 0.437 45.732 45.100 0.326 0.000 0.974 60 G HN 1.477 nan 8.290 nan 0.000 0.552 61 G N -1.986 106.939 108.800 0.207 0.000 2.539 61 G HA2 0.358 4.317 3.960 -0.001 0.000 0.256 61 G HA3 0.358 4.317 3.960 -0.001 0.000 0.256 61 G C 0.373 175.330 174.900 0.094 0.000 1.233 61 G CA 1.761 46.917 45.100 0.092 0.000 0.936 61 G HN 2.979 nan 8.290 nan 0.000 0.571 62 S N -1.365 114.329 115.700 -0.011 0.000 2.556 62 S HA 0.761 5.230 4.470 -0.001 0.000 0.271 62 S C -0.915 173.726 174.600 0.069 0.000 1.135 62 S CA -0.797 57.441 58.200 0.064 0.000 0.858 62 S CB 2.245 65.504 63.200 0.099 0.000 1.114 62 S HN 1.125 nan 8.310 nan 0.000 0.468 63 L N 2.197 123.476 121.223 0.093 0.000 2.333 63 L HA 0.653 4.993 4.340 -0.001 0.000 0.280 63 L C -0.001 176.884 176.870 0.024 0.000 1.004 63 L CA -0.670 54.268 54.840 0.162 0.000 0.820 63 L CB 1.667 43.879 42.059 0.254 0.000 1.247 63 L HN 0.674 nan 8.230 nan 0.000 0.416 64 R N 4.640 125.128 120.500 -0.019 0.000 2.514 64 R HA 0.685 5.025 4.340 -0.001 0.000 0.301 64 R C -1.720 174.610 176.300 0.050 0.000 0.962 64 R CA -0.321 55.623 56.100 -0.260 0.000 0.882 64 R CB 1.665 31.570 30.300 -0.659 0.000 1.143 64 R HN 0.506 nan 8.270 nan 0.000 0.452 65 F N -0.027 119.915 119.950 -0.015 0.000 2.719 65 F HA 0.466 4.993 4.527 -0.000 0.000 0.309 65 F C -1.344 174.500 175.800 0.072 0.000 1.138 65 F CA -1.236 56.773 58.000 0.016 0.000 0.943 65 F CB 0.879 39.927 39.000 0.080 0.000 1.304 65 F HN 0.265 nan 8.300 nan 0.000 0.445 69 N N 1.098 119.896 118.700 0.163 0.000 2.516 69 N HA 0.109 4.848 4.740 -0.001 0.000 0.268 69 N C -0.722 174.895 175.510 0.178 0.000 1.096 69 N CA -0.756 52.445 53.050 0.251 0.000 0.954 69 N CB 1.862 40.447 38.487 0.163 0.000 1.676 69 N HN 0.833 nan 8.380 nan 0.000 0.490 70 E N 0.314 120.639 120.200 0.209 0.000 2.299 70 E HA 0.154 4.504 4.350 -0.001 0.000 0.193 70 E C 0.797 177.442 176.600 0.074 0.000 0.998 70 E CA 0.559 57.039 56.400 0.133 0.000 0.851 70 E CB 0.299 30.091 29.700 0.152 0.000 0.795 70 E HN 0.680 nan 8.360 nan 0.000 0.492 71 G N 0.210 109.049 108.800 0.065 0.000 3.015 71 G HA2 0.348 4.307 3.960 -0.001 0.000 0.281 71 G HA3 0.348 4.307 3.960 -0.001 0.000 0.281 71 G C -1.058 173.869 174.900 0.045 0.000 1.386 71 G CA -0.823 44.303 45.100 0.043 0.000 0.959 71 G HN -0.141 nan 8.290 nan 0.000 0.522 72 K N -0.520 119.902 120.400 0.037 0.000 2.436 72 K HA 0.359 4.678 4.320 -0.001 0.000 0.275 72 K C -0.770 175.849 176.600 0.032 0.000 0.999 72 K CA 0.101 56.407 56.287 0.033 0.000 0.980 72 K CB 1.350 33.867 32.500 0.028 0.000 0.919 72 K HN 0.102 nan 8.250 nan 0.000 0.484 73 V N 3.524 123.453 119.914 0.026 0.000 2.531 73 V HA 0.183 4.302 4.120 -0.001 0.000 0.301 73 V C -0.309 175.791 176.094 0.010 0.000 1.034 73 V CA -0.896 61.422 62.300 0.029 0.000 0.865 73 V CB 1.654 33.510 31.823 0.056 0.000 0.995 73 V HN 0.640 nan 8.190 nan 0.000 0.424 74 K N 5.007 125.407 120.400 0.000 0.000 2.258 74 K HA 0.489 4.808 4.320 -0.001 0.000 0.284 74 K C -0.801 175.759 176.600 -0.066 0.000 1.051 74 K CA -0.576 55.691 56.287 -0.033 0.000 0.923 74 K CB 0.651 33.132 32.500 -0.032 0.000 1.046 74 K HN 0.466 nan 8.250 nan 0.000 0.474 75 I N 6.431 126.944 120.570 -0.095 0.000 2.331 75 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 75 I C -0.362 175.636 176.117 -0.198 0.000 0.998 75 I CA -0.675 60.510 61.300 -0.193 0.000 1.267 75 I CB 0.512 38.445 38.000 -0.110 0.000 1.386 75 I HN 0.492 nan 8.210 nan 0.000 0.476 76 L N 6.739 127.805 121.223 -0.262 0.000 2.303 76 L HA 0.798 5.137 4.340 -0.001 0.000 0.256 76 L C -0.132 176.578 176.870 -0.265 0.000 1.034 76 L CA -0.973 53.737 54.840 -0.218 0.000 0.832 76 L CB 1.780 43.738 42.059 -0.168 0.000 1.403 76 L HN 0.425 nan 8.230 nan 0.000 0.419 77 V N -2.634 117.114 119.914 -0.276 0.000 2.914 77 V HA 0.855 4.975 4.120 -0.001 0.000 0.314 77 V C -0.925 175.034 176.094 -0.224 0.000 1.084 77 V CA -0.513 61.602 62.300 -0.308 0.000 0.963 77 V CB 1.938 33.308 31.823 -0.755 0.000 1.025 77 V HN 0.829 nan 8.190 nan 0.000 0.432 78 E N 2.059 122.259 120.200 0.001 0.000 2.343 78 E HA 0.408 4.758 4.350 -0.001 0.000 0.270 78 E C -1.344 175.422 176.600 0.277 0.000 0.895 78 E CA -0.856 55.585 56.400 0.069 0.000 0.767 78 E CB 2.331 32.089 29.700 0.097 0.000 1.248 78 E HN 0.744 nan 8.360 nan 0.000 0.440 79 N N 1.431 120.339 118.700 0.346 0.000 2.501 79 N HA 0.043 4.783 4.740 -0.001 0.000 0.245 79 N C 0.205 175.840 175.510 0.209 0.000 0.974 79 N CA -0.082 53.160 53.050 0.319 0.000 0.941 79 N CB 1.213 39.926 38.487 0.376 0.000 1.122 79 N HN 0.534 nan 8.380 nan 0.000 0.507 80 S N 2.260 118.059 115.700 0.164 0.000 2.461 80 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 80 S C 1.367 176.052 174.600 0.142 0.000 1.005 80 S CA 0.464 58.764 58.200 0.166 0.000 0.942 80 S CB -0.005 63.317 63.200 0.203 0.000 0.776 80 S HN 0.764 nan 8.310 nan 0.000 0.514 81 E N 1.815 122.082 120.200 0.111 0.000 2.152 81 E HA 0.026 4.375 4.350 -0.001 0.000 0.192 81 E C 1.761 178.410 176.600 0.081 0.000 0.983 81 E CA 0.832 57.283 56.400 0.085 0.000 0.818 81 E CB -0.267 29.468 29.700 0.057 0.000 0.758 81 E HN 0.636 nan 8.360 nan 0.000 0.467 82 A N 1.042 123.919 122.820 0.096 0.000 2.275 82 A HA 0.016 4.336 4.320 -0.001 0.000 0.212 82 A C 0.498 178.146 177.584 0.107 0.000 1.201 82 A CA 0.664 52.758 52.037 0.095 0.000 0.843 82 A CB -0.030 19.032 19.000 0.104 0.000 0.873 82 A HN 0.434 nan 8.150 nan 0.000 0.492 83 D N -0.600 119.870 120.400 0.118 0.000 2.697 83 D HA -0.177 4.463 4.640 -0.001 0.000 0.238 83 D C -0.271 176.096 176.300 0.112 0.000 1.152 83 D CA 1.364 55.428 54.000 0.107 0.000 0.666 83 D CB -1.141 39.704 40.800 0.075 0.000 1.037 83 D HN 0.597 nan 8.370 nan 0.000 0.423 84 E N 0.721 121.013 120.200 0.155 0.000 2.248 84 E HA 0.570 4.919 4.350 -0.001 0.000 0.267 84 E C -0.725 175.943 176.600 0.113 0.000 0.877 84 E CA -0.901 55.604 56.400 0.175 0.000 0.759 84 E CB 0.997 30.876 29.700 0.298 0.000 1.182 84 E HN 0.352 nan 8.360 nan 0.000 0.418 85 K N 2.839 123.249 120.400 0.018 0.000 2.385 85 K HA 0.630 4.950 4.320 -0.001 0.000 0.248 85 K C -1.435 175.046 176.600 -0.199 0.000 0.955 85 K CA -0.923 55.294 56.287 -0.117 0.000 0.816 85 K CB 1.624 34.094 32.500 -0.050 0.000 1.250 85 K HN 0.419 nan 8.250 nan 0.000 0.434 86 F N 1.309 120.933 119.950 -0.542 0.000 2.562 86 F HA 0.236 4.762 4.527 -0.001 0.000 0.319 86 F C -0.716 174.875 175.800 -0.347 0.000 1.154 86 F CA -0.616 57.065 58.000 -0.532 0.000 0.931 86 F CB 2.078 40.453 39.000 -1.042 0.000 1.198 86 F HN 0.767 nan 8.300 nan 0.000 0.444 87 E N 4.841 124.604 120.200 -0.729 0.000 2.257 87 E HA 0.222 4.572 4.350 -0.001 0.000 0.278 87 E C -0.173 176.157 176.600 -0.450 0.000 1.049 87 E CA -0.138 55.975 56.400 -0.479 0.000 0.876 87 E CB 1.283 30.756 29.700 -0.378 0.000 1.035 87 E HN 0.712 nan 8.360 nan 0.000 0.419 88 V N 3.735 123.566 119.914 -0.139 0.000 2.500 88 V HA 0.039 4.159 4.120 -0.001 0.000 0.243 88 V C 0.557 176.637 176.094 -0.023 0.000 1.039 88 V CA 1.017 63.330 62.300 0.022 0.000 1.053 88 V CB -0.068 31.775 31.823 0.034 0.000 0.695 88 V HN 0.762 nan 8.190 nan 0.000 0.463 89 E N -1.890 118.273 120.200 -0.061 0.000 2.389 89 E HA 0.303 4.652 4.350 -0.001 0.000 0.281 89 E C -1.172 175.393 176.600 -0.060 0.000 1.072 89 E CA -0.298 56.073 56.400 -0.049 0.000 0.845 89 E CB 1.455 31.142 29.700 -0.021 0.000 1.239 89 E HN 0.048 nan 8.360 nan 0.000 0.434 90 T N 3.248 117.769 114.554 -0.055 0.000 2.794 90 T HA 0.597 4.947 4.350 -0.001 0.000 0.280 90 T C -0.268 174.399 174.700 -0.055 0.000 0.987 90 T CA -0.409 61.663 62.100 -0.046 0.000 0.993 90 T CB 0.267 69.114 68.868 -0.035 0.000 0.939 90 T HN 0.324 nan 8.240 nan 0.000 0.449 91 I N 2.479 123.012 120.570 -0.061 0.000 2.378 91 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 91 I C 0.642 176.752 176.117 -0.012 0.000 0.992 91 I CA -0.622 60.620 61.300 -0.096 0.000 1.154 91 I CB 1.823 39.684 38.000 -0.233 0.000 1.315 91 I HN 0.539 nan 8.210 nan 0.000 0.448 92 S N 6.721 122.434 115.700 0.021 0.000 2.600 92 S HA 0.269 4.739 4.470 -0.001 0.000 0.265 92 S C -2.272 172.368 174.600 0.067 0.000 1.325 92 S CA -0.848 57.379 58.200 0.045 0.000 1.002 92 S CB 0.478 63.709 63.200 0.050 0.000 0.921 92 S HN 0.385 nan 8.310 nan 0.000 0.554 93 P HA 0.180 nan 4.420 nan 0.000 0.266 93 P C -0.941 176.394 177.300 0.058 0.000 1.195 93 P CA 0.064 63.199 63.100 0.058 0.000 0.768 93 P CB 0.565 32.290 31.700 0.041 0.000 0.838 94 S N 0.919 116.648 115.700 0.049 0.000 2.543 94 S HA 0.321 4.791 4.470 -0.001 0.000 0.271 94 S C -0.004 174.563 174.600 -0.056 0.000 1.148 94 S CA -0.602 57.607 58.200 0.016 0.000 0.914 94 S CB 0.710 63.943 63.200 0.054 0.000 1.096 94 S HN 0.467 nan 8.310 nan 0.000 0.471 95 D N 2.300 122.646 120.400 -0.090 0.000 2.354 95 D HA 0.187 4.827 4.640 -0.001 0.000 0.209 95 D C 0.225 176.374 176.300 -0.251 0.000 1.015 95 D CA 0.564 54.463 54.000 -0.168 0.000 0.867 95 D CB 0.232 40.959 40.800 -0.122 0.000 0.933 95 D HN 0.382 nan 8.370 nan 0.000 0.520 96 E N -0.358 119.728 120.200 -0.191 0.000 2.263 96 E HA 0.227 4.577 4.350 -0.001 0.000 0.264 96 E C -0.798 175.698 176.600 -0.175 0.000 0.923 96 E CA -0.963 55.327 56.400 -0.184 0.000 0.802 96 E CB 0.937 30.592 29.700 -0.076 0.000 1.228 96 E HN 0.113 nan 8.360 nan 0.000 0.417 97 Y N 0.182 120.437 120.300 -0.074 0.000 2.526 97 Y HA 0.103 4.652 4.550 -0.001 0.000 0.330 97 Y C 0.507 176.367 175.900 -0.066 0.000 1.156 97 Y CA 0.202 58.280 58.100 -0.036 0.000 1.419 97 Y CB 0.491 38.932 38.460 -0.032 0.000 1.250 97 Y HN 0.040 nan 8.280 nan 0.000 0.540 98 V N 3.327 123.285 119.914 0.073 0.000 2.628 98 V HA 0.321 4.441 4.120 -0.001 0.000 0.306 98 V C -0.085 175.814 176.094 -0.324 0.000 1.045 98 V CA -0.983 61.201 62.300 -0.193 0.000 0.905 98 V CB 2.196 33.822 31.823 -0.328 0.000 0.997 98 V HN 0.727 nan 8.190 nan 0.000 0.436 99 T N 4.524 118.830 114.554 -0.414 0.000 2.771 99 T HA 0.540 4.889 4.350 -0.001 0.000 0.291 99 T C -0.939 173.349 174.700 -0.687 0.000 0.954 99 T CA 0.166 62.023 62.100 -0.404 0.000 1.045 99 T CB 0.048 68.766 68.868 -0.250 0.000 0.917 99 T HN 0.416 nan 8.240 nan 0.000 0.484 100 Y N 2.342 122.349 120.300 -0.489 0.000 2.409 100 Y HA 0.629 5.179 4.550 -0.001 0.000 0.339 100 Y C 0.229 175.749 175.900 -0.634 0.000 1.033 100 Y CA -1.283 56.470 58.100 -0.580 0.000 1.094 100 Y CB 1.212 39.205 38.460 -0.779 0.000 1.210 100 Y HN 0.459 nan 8.280 nan 0.000 0.456 101 I N 4.937 125.339 120.570 -0.281 0.000 2.439 101 I HA 0.408 4.577 4.170 -0.001 0.000 0.285 101 I C -1.241 174.779 176.117 -0.161 0.000 1.021 101 I CA -0.458 60.634 61.300 -0.348 0.000 1.091 101 I CB 1.295 39.023 38.000 -0.453 0.000 1.242 101 I HN 0.358 nan 8.210 nan 0.000 0.439 102 L N 5.017 126.177 121.223 -0.104 0.000 2.385 102 L HA 0.491 4.831 4.340 -0.001 0.000 0.273 102 L C -0.567 176.321 176.870 0.031 0.000 0.990 102 L CA -0.919 53.918 54.840 -0.005 0.000 0.821 102 L CB 1.872 43.955 42.059 0.041 0.000 1.279 102 L HN 0.454 nan 8.230 nan 0.000 0.412 103 D N 2.100 122.528 120.400 0.047 0.000 2.424 103 D HA 0.136 4.775 4.640 -0.001 0.000 0.244 103 D C -0.394 175.958 176.300 0.088 0.000 1.134 103 D CA 0.184 54.225 54.000 0.069 0.000 0.881 103 D CB 2.358 43.198 40.800 0.067 0.000 1.191 103 D HN 0.054 nan 8.370 nan 0.000 0.445 104 V N 3.619 123.588 119.914 0.090 0.000 2.293 104 V HA 0.041 4.160 4.120 -0.001 0.000 0.275 104 V C 0.597 176.700 176.094 0.015 0.000 1.021 104 V CA -0.491 61.842 62.300 0.055 0.000 0.815 104 V CB 1.362 33.203 31.823 0.032 0.000 1.025 104 V HN 0.395 nan 8.190 nan 0.000 0.448 105 D N 2.770 123.152 120.400 -0.030 0.000 2.349 105 D HA 0.027 4.666 4.640 -0.001 0.000 0.215 105 D C 0.683 176.804 176.300 -0.298 0.000 1.016 105 D CA 0.187 54.148 54.000 -0.065 0.000 0.870 105 D CB 0.165 41.035 40.800 0.117 0.000 0.917 105 D HN 0.414 nan 8.370 nan 0.000 0.524 106 F N 2.747 122.098 119.950 -0.998 0.000 2.635 106 F HA -0.080 4.446 4.527 -0.001 0.000 0.379 106 F C 1.060 176.648 175.800 -0.353 0.000 1.094 106 F CA -0.606 56.760 58.000 -1.057 0.000 1.300 106 F CB 0.687 39.113 39.000 -0.957 0.000 1.035 106 F HN -0.109 nan 8.300 nan 0.000 0.581 107 D N 3.620 123.659 120.400 -0.602 0.000 2.369 107 D HA 0.119 4.758 4.640 -0.001 0.000 0.211 107 D C 0.095 176.063 176.300 -0.554 0.000 1.077 107 D CA 0.287 54.034 54.000 -0.423 0.000 0.842 107 D CB -0.229 40.451 40.800 -0.199 0.000 0.947 107 D HN 0.387 nan 8.370 nan 0.000 0.509 108 L N -0.176 120.378 121.223 -1.115 0.000 2.358 108 L HA 0.534 4.873 4.340 -0.001 0.000 0.268 108 L C -2.223 174.386 176.870 -0.435 0.000 1.032 108 L CA -2.572 51.844 54.840 -0.706 0.000 0.805 108 L CB 1.340 43.029 42.059 -0.617 0.000 1.253 108 L HN -0.264 nan 8.230 nan 0.000 0.452 109 P HA 0.143 nan 4.420 nan 0.000 0.272 109 P C -1.324 176.111 177.300 0.225 0.000 1.240 109 P CA -0.006 63.085 63.100 -0.015 0.000 0.791 109 P CB 0.340 31.994 31.700 -0.076 0.000 0.978 110 F N -1.089 118.954 119.950 0.156 0.000 2.561 110 F HA 0.505 5.031 4.527 -0.001 0.000 0.313 110 F C 0.217 176.106 175.800 0.149 0.000 1.126 110 F CA -0.899 57.240 58.000 0.232 0.000 0.918 110 F CB 1.407 40.600 39.000 0.322 0.000 1.199 110 F HN 0.240 nan 8.300 nan 0.000 0.444 111 D N 1.541 122.074 120.400 0.221 0.000 2.433 111 D HA 0.163 4.803 4.640 -0.001 0.000 0.211 111 D C -0.113 176.267 176.300 0.133 0.000 1.114 111 D CA -0.069 53.963 54.000 0.053 0.000 0.837 111 D CB 0.479 41.229 40.800 -0.083 0.000 0.984 111 D HN 0.587 nan 8.370 nan 0.000 0.505 112 R N 0.363 121.027 120.500 0.273 0.000 2.686 112 R HA 0.637 4.977 4.340 -0.001 0.000 0.283 112 R C -0.845 175.603 176.300 0.248 0.000 0.978 112 R CA -0.710 55.520 56.100 0.218 0.000 0.897 112 R CB 2.571 32.954 30.300 0.139 0.000 1.192 112 R HN -0.035 nan 8.270 nan 0.000 0.457 113 I N 2.105 122.780 120.570 0.175 0.000 2.436 113 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 113 I C -0.827 175.155 176.117 -0.226 0.000 1.010 113 I CA -0.756 60.519 61.300 -0.042 0.000 1.098 113 I CB 2.086 40.103 38.000 0.029 0.000 1.266 113 I HN 0.365 nan 8.210 nan 0.000 0.434 114 D N 5.906 126.047 120.400 -0.432 0.000 2.350 114 D HA 0.508 5.148 4.640 -0.001 0.000 0.245 114 D C -1.065 174.805 176.300 -0.717 0.000 1.036 114 D CA -0.125 53.653 54.000 -0.371 0.000 0.848 114 D CB 2.126 42.833 40.800 -0.155 0.000 1.307 114 D HN 0.117 nan 8.370 nan 0.000 0.469 115 F N 0.969 120.851 119.950 -0.114 0.000 2.500 115 F HA 0.282 4.809 4.527 -0.001 0.000 0.349 115 F C 0.401 176.106 175.800 -0.158 0.000 1.127 115 F CA -0.846 57.065 58.000 -0.148 0.000 0.998 115 F CB 1.696 40.595 39.000 -0.168 0.000 1.237 115 F HN 0.022 nan 8.300 nan 0.000 0.439 116 Q N 1.996 121.795 119.800 -0.002 0.000 2.312 116 Q HA 0.253 4.593 4.340 -0.001 0.000 0.263 116 Q C -1.012 174.981 176.000 -0.011 0.000 0.995 116 Q CA -0.900 54.872 55.803 -0.051 0.000 0.853 116 Q CB 1.652 30.375 28.738 -0.025 0.000 1.300 116 Q HN 0.561 nan 8.270 nan 0.000 0.448 117 D N 3.224 123.604 120.400 -0.033 0.000 2.398 117 D HA 0.141 4.780 4.640 -0.001 0.000 0.250 117 D C 0.541 176.892 176.300 0.085 0.000 1.287 117 D CA 0.379 54.377 54.000 -0.002 0.000 0.992 117 D CB 0.601 41.369 40.800 -0.054 0.000 1.071 117 D HN 0.649 nan 8.370 nan 0.000 0.514 118 A N 5.231 128.101 122.820 0.084 0.000 1.858 118 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 118 A C -0.228 177.485 177.584 0.215 0.000 1.190 118 A CA 0.844 52.956 52.037 0.126 0.000 0.617 118 A CB -1.282 17.754 19.000 0.060 0.000 0.827 118 A HN 0.528 nan 8.150 nan 0.000 0.443 119 P HA 0.072 nan 4.420 nan 0.000 0.222 119 P C 0.995 178.352 177.300 0.095 0.000 1.147 119 P CA 1.445 64.629 63.100 0.140 0.000 0.790 119 P CB -0.183 31.552 31.700 0.058 0.000 0.780 120 G N -0.501 108.279 108.800 -0.033 0.000 2.160 120 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.251 120 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.251 120 G C 0.795 175.523 174.900 -0.286 0.000 1.008 120 G CA 0.227 45.060 45.100 -0.444 0.000 0.724 120 G HN 0.284 nan 8.290 nan 0.000 0.514 121 N N 0.337 118.957 118.700 -0.134 0.000 2.299 121 N HA 0.281 5.020 4.740 -0.001 0.000 0.187 121 N C 1.806 177.263 175.510 -0.088 0.000 1.099 121 N CA 1.337 54.330 53.050 -0.096 0.000 0.867 121 N CB 0.249 38.707 38.487 -0.047 0.000 0.974 121 N HN 1.524 nan 8.380 nan 0.000 0.477 122 G N 1.067 109.807 108.800 -0.100 0.000 2.132 122 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.234 122 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.234 122 G C -0.671 174.178 174.900 -0.085 0.000 0.989 122 G CA -0.301 44.741 45.100 -0.097 0.000 0.676 122 G HN 0.205 nan 8.290 nan 0.000 0.522 123 D N 0.496 120.859 120.400 -0.063 0.000 2.424 123 D HA 0.304 4.944 4.640 -0.001 0.000 0.244 123 D C 1.236 177.481 176.300 -0.092 0.000 1.134 123 D CA 0.210 54.185 54.000 -0.042 0.000 0.881 123 D CB 0.594 41.393 40.800 -0.002 0.000 1.191 123 D HN 0.420 nan 8.370 nan 0.000 0.445 124 R N 1.391 121.813 120.500 -0.130 0.000 2.582 124 R HA 0.542 4.882 4.340 -0.001 0.000 0.271 124 R C -0.016 176.108 176.300 -0.293 0.000 1.078 124 R CA -0.346 55.535 56.100 -0.366 0.000 1.127 124 R CB 0.815 30.679 30.300 -0.727 0.000 1.038 124 R HN 0.378 nan 8.270 nan 0.000 0.500 125 I N 1.018 121.334 120.570 -0.423 0.000 2.545 125 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 125 I C -0.634 175.354 176.117 -0.214 0.000 1.040 125 I CA -0.644 60.567 61.300 -0.149 0.000 1.068 125 I CB 1.877 39.805 38.000 -0.121 0.000 1.251 125 I HN 0.348 nan 8.210 nan 0.000 0.424 126 W N 6.890 128.155 121.300 -0.058 0.000 2.532 126 W HA 0.670 5.330 4.660 -0.000 0.000 0.321 126 W C -0.829 175.764 176.519 0.124 0.000 1.037 126 W CA -0.581 56.778 57.345 0.023 0.000 1.220 126 W CB 2.088 31.568 29.460 0.033 0.000 1.361 126 W HN 0.192 nan 8.180 nan 0.000 0.468 127 I N 2.904 123.657 120.570 0.305 0.000 2.647 127 I HA 0.466 4.635 4.170 -0.001 0.000 0.295 127 I C -0.523 175.824 176.117 0.383 0.000 1.078 127 I CA -1.035 60.412 61.300 0.246 0.000 1.048 127 I CB 2.615 40.555 38.000 -0.099 0.000 1.239 127 I HN 0.248 nan 8.210 nan 0.000 0.421 128 K N 3.295 123.848 120.400 0.255 0.000 2.536 128 K HA 0.454 4.774 4.320 -0.001 0.000 0.269 128 K C -0.947 175.580 176.600 -0.121 0.000 0.965 128 K CA -0.963 55.409 56.287 0.141 0.000 0.860 128 K CB 1.587 34.090 32.500 0.005 0.000 1.423 128 K HN 0.577 nan 8.250 nan 0.000 0.438 129 N N 1.024 119.546 118.700 -0.296 0.000 2.746 129 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 129 N C -1.317 174.061 175.510 -0.219 0.000 1.055 129 N CA 0.386 53.302 53.050 -0.224 0.000 0.699 129 N CB -0.985 37.443 38.487 -0.097 0.000 0.919 129 N HN 0.412 nan 8.380 nan 0.000 0.548 130 L N 0.334 121.248 121.223 -0.515 0.000 2.281 130 L HA 0.528 4.867 4.340 -0.001 0.000 0.285 130 L C -0.361 176.443 176.870 -0.109 0.000 1.074 130 L CA -0.356 54.324 54.840 -0.266 0.000 0.817 130 L CB 1.431 43.218 42.059 -0.454 0.000 1.168 130 L HN 0.019 nan 8.230 nan 0.000 0.434 131 V N 4.879 124.844 119.914 0.085 0.000 2.760 131 V HA 0.378 4.498 4.120 -0.001 0.000 0.309 131 V C -0.697 175.551 176.094 0.257 0.000 1.077 131 V CA -0.791 61.624 62.300 0.191 0.000 0.910 131 V CB 1.670 33.678 31.823 0.307 0.000 1.008 131 V HN 0.781 nan 8.190 nan 0.000 0.424 132 H N 2.454 121.574 119.070 0.084 0.000 2.458 132 H HA 0.654 5.210 4.556 -0.001 0.000 0.330 132 H C -0.794 174.597 175.328 0.104 0.000 1.111 132 H CA -0.037 56.004 56.048 -0.011 0.000 1.245 132 H CB 2.054 31.475 29.762 -0.569 0.000 1.456 132 H HN 0.703 nan 8.280 nan 0.000 0.488 133 S N 2.263 117.615 115.700 -0.580 0.000 2.532 133 S HA 0.139 4.608 4.470 -0.001 0.000 0.301 133 S C 1.196 175.354 174.600 -0.736 0.000 1.083 133 S CA -0.104 57.727 58.200 -0.616 0.000 1.025 133 S CB 1.155 64.050 63.200 -0.508 0.000 1.056 133 S HN 0.813 nan 8.310 nan 0.000 0.494 134 T N 1.709 116.021 114.554 -0.404 0.000 2.962 134 T HA 0.196 4.545 4.350 -0.001 0.000 0.270 134 T C 1.046 175.667 174.700 -0.132 0.000 1.088 134 T CA 0.627 62.645 62.100 -0.138 0.000 1.127 134 T CB -0.570 68.270 68.868 -0.046 0.000 0.883 134 T HN 0.695 nan 8.240 nan 0.000 0.493 135 G N 1.160 109.833 108.800 -0.212 0.000 2.568 135 G HA2 0.498 4.457 3.960 -0.001 0.000 0.293 135 G HA3 0.498 4.457 3.960 -0.001 0.000 0.293 135 G C -0.095 174.791 174.900 -0.023 0.000 1.347 135 G CA -0.243 44.792 45.100 -0.107 0.000 1.039 135 G HN 0.529 nan 8.290 nan 0.000 0.523 136 S N -1.407 114.309 115.700 0.026 0.000 2.655 136 S HA 0.507 4.977 4.470 -0.001 0.000 0.265 136 S C 1.666 176.345 174.600 0.132 0.000 1.240 136 S CA 0.461 58.701 58.200 0.066 0.000 0.986 136 S CB 1.325 64.556 63.200 0.052 0.000 0.985 136 S HN 1.253 nan 8.310 nan 0.000 0.562 137 A N 0.911 123.795 122.820 0.107 0.000 1.898 137 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 137 A C 1.738 179.389 177.584 0.112 0.000 1.181 137 A CA 1.636 53.731 52.037 0.096 0.000 0.620 137 A CB -1.334 17.676 19.000 0.017 0.000 0.819 137 A HN 0.872 nan 8.150 nan 0.000 0.442 138 D N 0.394 120.843 120.400 0.080 0.000 2.182 138 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 138 D C 0.781 177.139 176.300 0.097 0.000 0.986 138 D CA 1.335 55.378 54.000 0.072 0.000 0.847 138 D CB -0.213 40.617 40.800 0.049 0.000 0.942 138 D HN 0.396 nan 8.370 nan 0.000 0.467 139 D N -0.963 119.506 120.400 0.115 0.000 2.339 139 D HA -0.018 4.622 4.640 -0.001 0.000 0.217 139 D C 0.096 176.497 176.300 0.168 0.000 1.050 139 D CA -0.268 53.795 54.000 0.106 0.000 0.856 139 D CB -0.159 40.678 40.800 0.062 0.000 0.922 139 D HN 0.139 nan 8.370 nan 0.000 0.518 140 F N 1.847 121.839 119.950 0.070 0.000 2.557 140 F HA -0.015 4.512 4.527 -0.001 0.000 0.384 140 F C 0.259 176.117 175.800 0.097 0.000 1.057 140 F CA -0.005 58.078 58.000 0.137 0.000 1.169 140 F CB 0.516 39.571 39.000 0.093 0.000 1.070 140 F HN -0.341 nan 8.300 nan 0.000 0.554 141 V N 6.012 125.927 119.914 0.002 0.000 2.288 141 V HA 0.059 4.179 4.120 -0.001 0.000 0.266 141 V C -0.223 175.667 176.094 -0.340 0.000 1.048 141 V CA -0.893 61.348 62.300 -0.098 0.000 0.842 141 V CB 0.781 32.536 31.823 -0.114 0.000 1.064 141 V HN 0.553 nan 8.190 nan 0.000 0.472 142 D N 8.187 128.596 120.400 0.014 0.000 2.368 142 D HA 0.101 4.741 4.640 -0.001 0.000 0.268 142 D C -1.047 175.160 176.300 -0.155 0.000 1.298 142 D CA -1.513 52.536 54.000 0.081 0.000 0.938 142 D CB 1.565 42.474 40.800 0.181 0.000 1.101 142 D HN 0.249 nan 8.370 nan 0.000 0.509 143 P HA -0.073 nan 4.420 nan 0.000 0.219 143 P C 1.676 178.889 177.300 -0.146 0.000 1.150 143 P CA 0.651 63.594 63.100 -0.263 0.000 0.814 143 P CB 0.333 31.846 31.700 -0.311 0.000 0.787 144 I N -0.119 120.402 120.570 -0.083 0.000 2.252 144 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 144 I C 2.050 178.124 176.117 -0.073 0.000 1.102 144 I CA 1.474 62.738 61.300 -0.061 0.000 1.385 144 I CB -0.821 37.160 38.000 -0.032 0.000 1.064 144 I HN -0.110 nan 8.210 nan 0.000 0.414 145 N N 0.538 119.200 118.700 -0.065 0.000 2.443 145 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 145 N C 0.197 175.599 175.510 -0.181 0.000 1.037 145 N CA 0.516 53.526 53.050 -0.067 0.000 0.896 145 N CB -0.301 38.175 38.487 -0.019 0.000 0.959 145 N HN 0.211 nan 8.380 nan 0.000 0.442 146 L N 0.518 121.592 121.223 -0.249 0.000 2.415 146 L HA 0.219 4.559 4.340 -0.001 0.000 0.269 146 L C 0.696 177.419 176.870 -0.245 0.000 1.244 146 L CA 0.164 54.767 54.840 -0.396 0.000 1.113 146 L CB 0.075 41.944 42.059 -0.316 0.000 1.352 146 L HN 0.100 nan 8.230 nan 0.000 0.433 147 E N 0.826 120.908 120.200 -0.196 0.000 2.431 147 E HA 0.028 4.378 4.350 -0.001 0.000 0.200 147 E C 0.384 176.978 176.600 -0.010 0.000 0.995 147 E CA -0.061 56.297 56.400 -0.069 0.000 0.915 147 E CB 0.029 29.723 29.700 -0.010 0.000 0.930 147 E HN 0.795 nan 8.360 nan 0.000 0.496 148 H N 0.000 119.053 119.070 -0.028 0.000 2.539 148 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 148 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 148 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 148 H HN 0.000 nan 8.280 nan 0.000 0.496