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 3f7x_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTATELVNA YYAAFNAGDX PAFLALLSED VIHDINQGER QXGKARFAAF DATA SEQUENCE XEKXNRCYRE RLADIVVXQN ADGSRAAAEF TVHGQYLADD EGLPTANGQT DATA SEQUENCE YVLPAGAFFY IHCGKIARVT NYYNLNDWVE QVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.873 174.900 -0.044 0.000 0.946 0 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 3 A N 0.876 123.653 122.820 -0.072 0.000 1.940 3 A HA 0.036 4.354 4.320 -0.002 0.000 0.219 3 A C 2.266 179.778 177.584 -0.121 0.000 1.176 3 A CA 2.745 54.720 52.037 -0.104 0.000 0.631 3 A CB -1.724 17.233 19.000 -0.072 0.000 0.814 3 A HN 0.995 nan 8.150 nan 0.000 0.446 4 T N -0.048 114.462 114.554 -0.074 0.000 2.708 4 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 4 T C 1.762 176.424 174.700 -0.063 0.000 1.037 4 T CA 1.733 63.798 62.100 -0.058 0.000 1.146 4 T CB -0.280 68.574 68.868 -0.023 0.000 0.865 4 T HN 0.685 nan 8.240 nan 0.000 0.435 5 E N 0.481 120.646 120.200 -0.058 0.000 2.110 5 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 5 E C 2.120 178.674 176.600 -0.077 0.000 0.988 5 E CA 0.698 57.067 56.400 -0.052 0.000 0.804 5 E CB -0.233 29.441 29.700 -0.044 0.000 0.745 5 E HN 0.202 nan 8.360 nan 0.000 0.458 6 L N 0.599 121.751 121.223 -0.118 0.000 2.017 6 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 6 L C 2.187 178.924 176.870 -0.221 0.000 1.073 6 L CA 1.476 56.218 54.840 -0.162 0.000 0.745 6 L CB -0.342 41.600 42.059 -0.195 0.000 0.894 6 L HN -0.040 nan 8.230 nan 0.000 0.432 7 V N 0.135 119.869 119.914 -0.301 0.000 2.427 7 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 7 V C 2.380 178.421 176.094 -0.088 0.000 1.051 7 V CA 1.643 63.695 62.300 -0.413 0.000 1.048 7 V CB -0.925 30.555 31.823 -0.571 0.000 0.666 7 V HN 0.494 nan 8.190 nan 0.000 0.456 8 N N 0.838 119.531 118.700 -0.011 0.000 2.104 8 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 8 N C 1.890 177.443 175.510 0.071 0.000 1.024 8 N CA 1.750 54.846 53.050 0.076 0.000 0.853 8 N CB -0.482 38.028 38.487 0.038 0.000 1.008 8 N HN 0.501 nan 8.380 nan 0.000 0.424 9 A N 0.072 122.898 122.820 0.011 0.000 1.930 9 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 9 A C 2.149 179.754 177.584 0.036 0.000 1.175 9 A CA 0.998 53.043 52.037 0.014 0.000 0.627 9 A CB -0.950 18.035 19.000 -0.024 0.000 0.815 9 A HN 0.419 nan 8.150 nan 0.000 0.443 10 Y N -0.847 119.339 120.300 -0.190 0.000 2.128 10 Y HA -0.304 4.243 4.550 -0.004 0.000 0.284 10 Y C 2.162 178.002 175.900 -0.100 0.000 1.154 10 Y CA 2.321 60.259 58.100 -0.270 0.000 1.149 10 Y CB -0.396 37.728 38.460 -0.559 0.000 0.976 10 Y HN 0.373 nan 8.280 nan 0.000 0.505 11 Y N -0.498 119.921 120.300 0.199 0.000 2.314 11 Y HA -0.033 4.515 4.550 -0.004 0.000 0.293 11 Y C 2.564 178.524 175.900 0.099 0.000 1.129 11 Y CA 0.724 58.877 58.100 0.088 0.000 1.201 11 Y CB -1.135 37.318 38.460 -0.011 0.000 0.999 11 Y HN 0.246 nan 8.280 nan 0.000 0.541 12 A N 0.187 123.125 122.820 0.197 0.000 1.883 12 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 12 A C 2.479 180.134 177.584 0.119 0.000 1.186 12 A CA 2.033 54.149 52.037 0.131 0.000 0.624 12 A CB -1.202 17.847 19.000 0.082 0.000 0.822 12 A HN 0.381 nan 8.150 nan 0.000 0.444 13 A N -1.367 121.526 122.820 0.121 0.000 1.898 13 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 13 A C 2.052 179.687 177.584 0.085 0.000 1.181 13 A CA 1.532 53.634 52.037 0.109 0.000 0.620 13 A CB -0.706 18.382 19.000 0.148 0.000 0.819 13 A HN 0.664 nan 8.150 nan 0.000 0.442 14 F N 1.451 121.380 119.950 -0.036 0.000 2.069 14 F HA -0.225 4.299 4.527 -0.004 0.000 0.298 14 F C 2.055 177.799 175.800 -0.093 0.000 1.113 14 F CA 2.199 60.091 58.000 -0.181 0.000 1.214 14 F CB -0.260 38.667 39.000 -0.122 0.000 0.978 14 F HN 0.200 nan 8.300 nan 0.000 0.474 15 N N 0.543 119.401 118.700 0.263 0.000 2.166 15 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 15 N C 1.695 177.207 175.510 0.004 0.000 1.019 15 N CA 1.388 54.526 53.050 0.147 0.000 0.856 15 N CB -0.659 37.923 38.487 0.157 0.000 0.993 15 N HN 0.412 nan 8.380 nan 0.000 0.426 16 A N -0.253 122.566 122.820 -0.002 0.000 2.238 16 A HA 0.357 4.676 4.320 -0.002 0.000 0.208 16 A C 1.365 178.905 177.584 -0.073 0.000 1.177 16 A CA 0.740 52.760 52.037 -0.027 0.000 0.804 16 A CB -0.480 18.518 19.000 -0.004 0.000 0.823 16 A HN 0.296 nan 8.150 nan 0.000 0.482 17 G N 0.024 108.739 108.800 -0.143 0.000 2.249 17 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.273 17 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.273 17 G C -0.026 174.799 174.900 -0.124 0.000 1.036 17 G CA 0.557 45.546 45.100 -0.185 0.000 0.824 17 G HN 0.634 nan 8.290 nan 0.000 0.504 21 A N -0.269 122.576 122.820 0.041 0.000 1.902 21 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 21 A C 2.038 179.645 177.584 0.038 0.000 1.181 21 A CA 1.836 53.891 52.037 0.029 0.000 0.623 21 A CB -0.989 18.028 19.000 0.029 0.000 0.818 21 A HN 0.233 nan 8.150 nan 0.000 0.443 22 F N 0.524 120.419 119.950 -0.093 0.000 2.075 22 F HA -0.113 4.411 4.527 -0.004 0.000 0.297 22 F C 1.889 177.605 175.800 -0.140 0.000 1.113 22 F CA 1.834 59.745 58.000 -0.147 0.000 1.218 22 F CB -0.224 38.670 39.000 -0.177 0.000 0.984 22 F HN 0.125 nan 8.300 nan 0.000 0.472 23 L N -0.212 121.029 121.223 0.031 0.000 2.217 23 L HA -0.099 4.239 4.340 -0.002 0.000 0.211 23 L C 2.660 179.453 176.870 -0.129 0.000 1.107 23 L CA 0.814 55.602 54.840 -0.086 0.000 0.783 23 L CB -1.035 41.049 42.059 0.042 0.000 0.919 23 L HN 0.241 nan 8.230 nan 0.000 0.442 24 A N 0.132 122.901 122.820 -0.084 0.000 2.070 24 A HA -0.110 4.208 4.320 -0.002 0.000 0.220 24 A C 2.138 179.654 177.584 -0.113 0.000 1.159 24 A CA 1.166 53.156 52.037 -0.077 0.000 0.656 24 A CB -0.516 18.454 19.000 -0.049 0.000 0.800 24 A HN 0.418 nan 8.150 nan 0.000 0.453 25 L N -0.616 120.508 121.223 -0.166 0.000 2.492 25 L HA 0.139 4.477 4.340 -0.002 0.000 0.223 25 L C 0.161 176.910 176.870 -0.202 0.000 1.132 25 L CA -0.089 54.645 54.840 -0.178 0.000 0.850 25 L CB -0.341 41.602 42.059 -0.193 0.000 0.966 25 L HN 0.267 nan 8.230 nan 0.000 0.454 26 L N -0.828 120.258 121.223 -0.229 0.000 2.343 26 L HA 0.274 4.613 4.340 -0.002 0.000 0.275 26 L C 0.753 177.547 176.870 -0.126 0.000 1.056 26 L CA -0.320 54.386 54.840 -0.223 0.000 0.804 26 L CB 1.625 43.480 42.059 -0.340 0.000 1.203 26 L HN -0.091 nan 8.230 nan 0.000 0.440 27 S N 0.738 116.388 115.700 -0.082 0.000 2.568 27 S HA -0.007 4.461 4.470 -0.002 0.000 0.282 27 S C 1.160 175.755 174.600 -0.009 0.000 1.338 27 S CA -0.449 57.733 58.200 -0.030 0.000 1.045 27 S CB 0.641 63.845 63.200 0.005 0.000 0.873 27 S HN 0.627 nan 8.310 nan 0.000 0.516 28 E N 2.056 122.260 120.200 0.006 0.000 2.209 28 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 28 E C 0.315 176.943 176.600 0.047 0.000 0.993 28 E CA 1.066 57.481 56.400 0.024 0.000 0.819 28 E CB -0.144 29.570 29.700 0.023 0.000 0.745 28 E HN 0.644 nan 8.360 nan 0.000 0.477 29 D N 0.613 121.043 120.400 0.050 0.000 2.525 29 D HA 0.040 4.678 4.640 -0.002 0.000 0.229 29 D C 0.060 176.409 176.300 0.081 0.000 1.202 29 D CA -0.191 53.847 54.000 0.064 0.000 0.828 29 D CB 0.418 41.252 40.800 0.056 0.000 1.008 29 D HN -0.099 nan 8.370 nan 0.000 0.493 30 V N 1.355 121.322 119.914 0.089 0.000 2.720 30 V HA -0.071 4.048 4.120 -0.002 0.000 0.307 30 V C 0.251 176.439 176.094 0.157 0.000 1.071 30 V CA 0.234 62.604 62.300 0.118 0.000 1.199 30 V CB 0.308 32.196 31.823 0.109 0.000 0.900 30 V HN 0.060 nan 8.190 nan 0.000 0.494 31 I N 7.518 128.174 120.570 0.142 0.000 2.331 31 I HA 0.352 4.521 4.170 -0.002 0.000 0.292 31 I C 0.117 176.328 176.117 0.157 0.000 0.998 31 I CA -0.127 61.243 61.300 0.117 0.000 1.267 31 I CB 0.764 38.807 38.000 0.071 0.000 1.386 31 I HN 0.703 nan 8.210 nan 0.000 0.476 32 H N 5.938 124.981 119.070 -0.045 0.000 2.762 32 H HA 0.251 4.806 4.556 -0.002 0.000 0.310 32 H C -1.250 173.930 175.328 -0.247 0.000 1.004 32 H CA -0.986 54.943 56.048 -0.198 0.000 1.267 32 H CB 0.890 30.329 29.762 -0.537 0.000 1.437 32 H HN 0.520 nan 8.280 nan 0.000 0.498 33 D N 6.784 127.111 120.400 -0.121 0.000 2.411 33 D HA 0.159 4.797 4.640 -0.002 0.000 0.225 33 D C 0.383 176.458 176.300 -0.375 0.000 1.156 33 D CA -0.095 53.761 54.000 -0.241 0.000 0.874 33 D CB 0.904 41.591 40.800 -0.189 0.000 1.034 33 D HN 0.504 nan 8.370 nan 0.000 0.502 34 I N 1.865 122.140 120.570 -0.492 0.000 2.575 34 I HA -0.017 4.151 4.170 -0.002 0.000 0.285 34 I C 1.066 177.028 176.117 -0.258 0.000 1.085 34 I CA -0.532 60.487 61.300 -0.468 0.000 1.403 34 I CB 0.464 38.198 38.000 -0.443 0.000 1.409 34 I HN 0.117 nan 8.210 nan 0.000 0.557 35 N N 5.793 124.365 118.700 -0.212 0.000 2.440 35 N HA -0.072 4.667 4.740 -0.002 0.000 0.265 35 N C 0.082 175.465 175.510 -0.212 0.000 1.239 35 N CA 0.525 53.428 53.050 -0.245 0.000 0.909 35 N CB 0.323 38.520 38.487 -0.482 0.000 1.066 35 N HN 0.475 nan 8.380 nan 0.000 0.474 36 Q N -0.519 119.198 119.800 -0.139 0.000 2.452 36 Q HA -0.171 4.167 4.340 -0.002 0.000 0.248 36 Q C 0.277 176.230 176.000 -0.079 0.000 0.874 36 Q CA 1.569 57.314 55.803 -0.097 0.000 1.208 36 Q CB -2.170 26.502 28.738 -0.111 0.000 1.569 36 Q HN 0.767 nan 8.270 nan 0.000 0.579 37 G N -0.575 108.169 108.800 -0.093 0.000 3.247 37 G HA2 0.515 4.474 3.960 -0.002 0.000 0.226 37 G HA3 0.515 4.474 3.960 -0.002 0.000 0.226 37 G C -1.122 173.724 174.900 -0.089 0.000 1.220 37 G CA -0.445 44.608 45.100 -0.078 0.000 0.875 37 G HN 0.093 nan 8.290 nan 0.000 0.606 38 E N -0.181 119.965 120.200 -0.091 0.000 2.349 38 E HA 0.328 4.676 4.350 -0.002 0.000 0.265 38 E C -0.058 176.462 176.600 -0.134 0.000 1.064 38 E CA -0.586 55.762 56.400 -0.088 0.000 0.886 38 E CB 0.975 30.640 29.700 -0.059 0.000 1.036 38 E HN 0.363 nan 8.360 nan 0.000 0.413 39 R N 2.746 123.185 120.500 -0.102 0.000 2.267 39 R HA 0.082 4.420 4.340 -0.002 0.000 0.319 39 R C -0.248 176.003 176.300 -0.082 0.000 1.067 39 R CA 0.176 56.215 56.100 -0.103 0.000 0.936 39 R CB 0.553 30.814 30.300 -0.064 0.000 1.006 39 R HN 0.514 nan 8.270 nan 0.000 0.452 43 K N 0.180 120.664 120.400 0.140 0.000 2.097 43 K HA -0.021 4.298 4.320 -0.002 0.000 0.206 43 K C 2.619 179.327 176.600 0.180 0.000 1.049 43 K CA 1.874 58.250 56.287 0.148 0.000 0.933 43 K CB -0.162 32.376 32.500 0.064 0.000 0.717 43 K HN 0.569 nan 8.250 nan 0.000 0.442 44 A N 1.548 124.451 122.820 0.139 0.000 1.908 44 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 44 A C 2.071 179.760 177.584 0.175 0.000 1.181 44 A CA 1.380 53.498 52.037 0.135 0.000 0.627 44 A CB -0.435 18.623 19.000 0.097 0.000 0.818 44 A HN 0.303 nan 8.150 nan 0.000 0.445 45 R N -2.288 118.321 120.500 0.181 0.000 2.092 45 R HA -0.082 4.257 4.340 -0.002 0.000 0.231 45 R C 1.936 178.412 176.300 0.293 0.000 1.119 45 R CA 1.394 57.611 56.100 0.194 0.000 0.970 45 R CB -0.423 29.963 30.300 0.144 0.000 0.864 45 R HN 0.541 nan 8.270 nan 0.000 0.440 46 F N 1.262 121.321 119.950 0.182 0.000 2.186 46 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 46 F C 2.326 178.291 175.800 0.274 0.000 1.090 46 F CA 1.016 59.149 58.000 0.222 0.000 1.307 46 F CB -0.473 38.590 39.000 0.104 0.000 1.019 46 F HN -0.020 nan 8.300 nan 0.000 0.489 47 A N -0.104 122.978 122.820 0.437 0.000 1.902 47 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 47 A C 2.431 180.176 177.584 0.268 0.000 1.181 47 A CA 1.791 54.014 52.037 0.309 0.000 0.623 47 A CB -1.437 17.680 19.000 0.194 0.000 0.818 47 A HN 0.380 nan 8.150 nan 0.000 0.443 48 A N -0.921 122.046 122.820 0.246 0.000 1.933 48 A HA 0.142 4.461 4.320 -0.002 0.000 0.218 48 A C 1.210 178.924 177.584 0.216 0.000 1.175 48 A CA 0.826 52.976 52.037 0.189 0.000 0.628 48 A CB -0.629 18.466 19.000 0.157 0.000 0.814 48 A HN 0.572 nan 8.150 nan 0.000 0.444 55 R N 0.073 120.562 120.500 -0.018 0.000 2.189 55 R HA 0.219 4.557 4.340 -0.002 0.000 0.218 55 R C 0.917 177.180 176.300 -0.062 0.000 1.074 55 R CA 1.325 57.404 56.100 -0.035 0.000 0.991 55 R CB 0.072 30.351 30.300 -0.034 0.000 0.883 55 R HN 0.206 nan 8.270 nan 0.000 0.457 56 C N -2.016 117.231 119.300 -0.088 0.000 3.270 56 C HA 0.328 4.787 4.460 -0.002 0.000 0.369 56 C C -0.239 174.542 174.990 -0.349 0.000 1.326 56 C CA -0.521 58.336 59.018 -0.270 0.000 1.846 56 C CB -0.017 27.450 27.740 -0.455 0.000 2.534 56 C HN 0.217 nan 8.230 nan 0.000 0.649 57 Y N -0.368 120.018 120.300 0.144 0.000 2.562 57 Y HA 0.576 5.124 4.550 -0.003 0.000 0.345 57 Y C 0.022 175.970 175.900 0.081 0.000 1.045 57 Y CA -0.914 57.303 58.100 0.194 0.000 1.028 57 Y CB 0.889 39.465 38.460 0.193 0.000 1.297 57 Y HN -0.188 nan 8.280 nan 0.000 0.463 58 R N 1.601 122.250 120.500 0.249 0.000 2.439 58 R HA 0.489 4.827 4.340 -0.002 0.000 0.310 58 R C -1.301 175.054 176.300 0.092 0.000 0.955 58 R CA -0.647 55.511 56.100 0.097 0.000 0.853 58 R CB 1.744 32.074 30.300 0.051 0.000 1.171 58 R HN 0.746 nan 8.270 nan 0.000 0.449 59 E N 2.108 122.340 120.200 0.054 0.000 2.288 59 E HA 0.382 4.730 4.350 -0.002 0.000 0.268 59 E C -1.062 175.627 176.600 0.148 0.000 0.885 59 E CA -0.968 55.508 56.400 0.126 0.000 0.767 59 E CB 3.172 33.042 29.700 0.283 0.000 1.220 59 E HN 0.243 nan 8.360 nan 0.000 0.427 60 R N 3.185 123.791 120.500 0.175 0.000 2.561 60 R HA 0.434 4.773 4.340 -0.002 0.000 0.297 60 R C -1.400 175.027 176.300 0.213 0.000 0.969 60 R CA -0.526 55.677 56.100 0.173 0.000 0.879 60 R CB 0.857 31.204 30.300 0.080 0.000 1.178 60 R HN 0.461 nan 8.270 nan 0.000 0.445 61 L N 3.847 125.163 121.223 0.154 0.000 2.282 61 L HA 0.688 5.026 4.340 -0.002 0.000 0.288 61 L C -0.035 176.879 176.870 0.074 0.000 1.033 61 L CA -0.785 54.090 54.840 0.058 0.000 0.807 61 L CB 1.703 43.574 42.059 -0.314 0.000 1.209 61 L HN 0.748 nan 8.230 nan 0.000 0.423 62 A N 1.511 124.433 122.820 0.171 0.000 2.350 62 A HA 0.608 4.926 4.320 -0.002 0.000 0.318 62 A C -0.350 177.314 177.584 0.133 0.000 1.132 62 A CA -0.462 51.656 52.037 0.135 0.000 0.811 62 A CB 0.904 20.009 19.000 0.175 0.000 1.313 62 A HN 0.812 nan 8.150 nan 0.000 0.454 63 D N -0.230 120.223 120.400 0.088 0.000 2.689 63 D HA -0.143 4.495 4.640 -0.002 0.000 0.237 63 D C -0.340 176.009 176.300 0.082 0.000 1.148 63 D CA 1.131 55.178 54.000 0.077 0.000 0.656 63 D CB -1.365 39.484 40.800 0.083 0.000 1.050 63 D HN 0.523 nan 8.370 nan 0.000 0.426 64 I N -0.006 120.598 120.570 0.056 0.000 2.452 64 I HA 0.090 4.259 4.170 -0.002 0.000 0.287 64 I C 0.755 176.900 176.117 0.046 0.000 1.079 64 I CA -0.254 61.071 61.300 0.041 0.000 1.387 64 I CB 0.937 38.891 38.000 -0.078 0.000 1.404 64 I HN -0.236 nan 8.210 nan 0.000 0.522 65 V N 7.824 127.775 119.914 0.063 0.000 2.378 65 V HA 0.400 4.518 4.120 -0.002 0.000 0.288 65 V C 0.222 176.355 176.094 0.064 0.000 1.016 65 V CA -0.495 61.835 62.300 0.050 0.000 0.840 65 V CB 1.707 33.552 31.823 0.036 0.000 0.994 65 V HN 0.467 nan 8.190 nan 0.000 0.431 69 N N 0.354 119.100 118.700 0.076 0.000 2.408 69 N HA 0.357 5.096 4.740 -0.002 0.000 0.260 69 N C 0.639 176.177 175.510 0.046 0.000 1.242 69 N CA 0.239 53.329 53.050 0.067 0.000 0.959 69 N CB 0.583 39.118 38.487 0.080 0.000 1.201 69 N HN 0.775 nan 8.380 nan 0.000 0.511 70 A N -0.019 122.825 122.820 0.040 0.000 1.933 70 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 70 A C 1.366 178.964 177.584 0.024 0.000 1.175 70 A CA 2.014 54.068 52.037 0.028 0.000 0.628 70 A CB -0.902 18.113 19.000 0.026 0.000 0.814 70 A HN 0.885 nan 8.150 nan 0.000 0.444 71 D N -2.282 118.137 120.400 0.031 0.000 2.349 71 D HA 0.263 4.901 4.640 -0.002 0.000 0.215 71 D C 1.165 177.476 176.300 0.019 0.000 1.016 71 D CA 0.931 54.946 54.000 0.026 0.000 0.870 71 D CB -0.625 40.196 40.800 0.035 0.000 0.917 71 D HN 0.827 nan 8.370 nan 0.000 0.524 72 G N 0.204 109.018 108.800 0.023 0.000 2.143 72 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.248 72 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.248 72 G C 1.079 175.983 174.900 0.008 0.000 0.991 72 G CA 0.886 45.989 45.100 0.006 0.000 0.689 72 G HN 0.674 nan 8.290 nan 0.000 0.522 73 S N -1.341 114.390 115.700 0.053 0.000 2.496 73 S HA 0.347 4.816 4.470 -0.002 0.000 0.224 73 S C 1.039 175.735 174.600 0.160 0.000 0.996 73 S CA 0.443 58.694 58.200 0.086 0.000 0.927 73 S CB 0.540 63.852 63.200 0.187 0.000 0.774 73 S HN 0.464 nan 8.310 nan 0.000 0.524 74 R N 0.762 121.355 120.500 0.156 0.000 2.744 74 R HA 0.867 5.205 4.340 -0.002 0.000 0.279 74 R C -0.934 175.472 176.300 0.178 0.000 0.977 74 R CA -0.180 56.047 56.100 0.212 0.000 0.906 74 R CB 1.853 32.280 30.300 0.212 0.000 1.197 74 R HN 0.297 nan 8.270 nan 0.000 0.463 75 A N 0.507 123.477 122.820 0.251 0.000 2.593 75 A HA 0.909 5.228 4.320 -0.002 0.000 0.290 75 A C -1.662 176.135 177.584 0.356 0.000 1.126 75 A CA -0.312 51.857 52.037 0.220 0.000 0.695 75 A CB 2.134 21.165 19.000 0.051 0.000 1.290 75 A HN 0.764 nan 8.150 nan 0.000 0.414 76 A N -0.617 122.344 122.820 0.235 0.000 2.572 76 A HA 0.978 5.296 4.320 -0.002 0.000 0.295 76 A C -0.580 177.078 177.584 0.123 0.000 1.072 76 A CA 0.050 52.125 52.037 0.064 0.000 0.691 76 A CB 1.357 20.257 19.000 -0.167 0.000 1.291 76 A HN 2.595 nan 8.150 nan 0.000 0.404 77 A N 0.800 123.700 122.820 0.133 0.000 2.449 77 A HA 0.798 5.116 4.320 -0.002 0.000 0.302 77 A C -0.821 176.801 177.584 0.063 0.000 1.048 77 A CA -0.321 51.846 52.037 0.217 0.000 0.708 77 A CB 1.399 20.695 19.000 0.494 0.000 1.274 77 A HN 0.868 nan 8.150 nan 0.000 0.410 78 E N 0.809 121.019 120.200 0.017 0.000 2.238 78 E HA 0.801 5.149 4.350 -0.002 0.000 0.267 78 E C -1.437 175.125 176.600 -0.064 0.000 0.887 78 E CA -0.529 55.756 56.400 -0.192 0.000 0.769 78 E CB 1.555 31.173 29.700 -0.137 0.000 1.187 78 E HN 0.715 nan 8.360 nan 0.000 0.416 79 F N -1.217 118.683 119.950 -0.084 0.000 2.858 79 F HA 0.466 4.992 4.527 -0.001 0.000 0.319 79 F C -1.192 174.581 175.800 -0.044 0.000 1.166 79 F CA -1.048 56.898 58.000 -0.090 0.000 0.899 79 F CB 1.224 40.105 39.000 -0.198 0.000 1.332 79 F HN 0.092 nan 8.300 nan 0.000 0.461 80 T N 1.877 116.569 114.554 0.230 0.000 2.770 80 T HA 0.580 4.928 4.350 -0.002 0.000 0.283 80 T C -0.738 174.083 174.700 0.202 0.000 0.988 80 T CA -0.588 61.587 62.100 0.125 0.000 0.957 80 T CB 1.414 70.329 68.868 0.080 0.000 0.930 80 T HN 0.586 nan 8.240 nan 0.000 0.443 81 V N 5.417 125.412 119.914 0.136 0.000 2.455 81 V HA 0.204 4.322 4.120 -0.002 0.000 0.273 81 V C 0.245 176.296 176.094 -0.073 0.000 1.045 81 V CA -0.503 61.884 62.300 0.145 0.000 0.976 81 V CB 0.048 31.981 31.823 0.183 0.000 0.993 81 V HN 0.819 nan 8.190 nan 0.000 0.475 82 H N 3.812 122.911 119.070 0.048 0.000 2.581 82 H HA 0.611 5.166 4.556 -0.002 0.000 0.308 82 H C 0.326 175.542 175.328 -0.188 0.000 1.040 82 H CA -0.014 56.002 56.048 -0.054 0.000 1.231 82 H CB 2.032 31.783 29.762 -0.019 0.000 1.396 82 H HN 0.820 nan 8.280 nan 0.000 0.467 83 G N 1.589 110.091 108.800 -0.497 0.000 2.658 83 G HA2 0.399 4.357 3.960 -0.002 0.000 0.292 83 G HA3 0.399 4.357 3.960 -0.002 0.000 0.292 83 G C -1.370 173.114 174.900 -0.693 0.000 1.320 83 G CA -0.628 43.993 45.100 -0.798 0.000 0.933 83 G HN 0.505 nan 8.290 nan 0.000 0.476 84 Q N -0.492 119.198 119.800 -0.183 0.000 2.323 84 Q HA 0.404 4.742 4.340 -0.002 0.000 0.271 84 Q C -1.941 174.340 176.000 0.469 0.000 1.048 84 Q CA -0.909 54.967 55.803 0.121 0.000 0.792 84 Q CB 2.394 31.182 28.738 0.083 0.000 1.280 84 Q HN 0.518 nan 8.270 nan 0.000 0.441 85 Y N 5.577 126.127 120.300 0.415 0.000 2.477 85 Y HA 0.253 4.801 4.550 -0.003 0.000 0.349 85 Y C -0.269 175.694 175.900 0.106 0.000 0.977 85 Y CA -0.418 57.894 58.100 0.353 0.000 1.214 85 Y CB 0.359 39.067 38.460 0.413 0.000 1.124 85 Y HN 0.781 nan 8.280 nan 0.000 0.521 86 L N 4.323 125.587 121.223 0.067 0.000 2.316 86 L HA 0.426 4.764 4.340 -0.002 0.000 0.207 86 L C 0.676 177.426 176.870 -0.200 0.000 1.070 86 L CA 0.465 55.265 54.840 -0.066 0.000 0.820 86 L CB -0.091 41.958 42.059 -0.018 0.000 0.992 86 L HN 0.607 nan 8.230 nan 0.000 0.466 87 A N -0.821 121.818 122.820 -0.302 0.000 2.574 87 A HA 0.446 4.765 4.320 -0.002 0.000 0.297 87 A C -1.508 175.875 177.584 -0.335 0.000 1.062 87 A CA -0.742 51.131 52.037 -0.274 0.000 0.686 87 A CB 0.957 19.866 19.000 -0.152 0.000 1.285 87 A HN -0.031 nan 8.150 nan 0.000 0.403 88 D N 1.767 122.011 120.400 -0.259 0.000 2.531 88 D HA 0.288 4.926 4.640 -0.002 0.000 0.239 88 D C -0.469 175.835 176.300 0.006 0.000 1.144 88 D CA 1.180 55.098 54.000 -0.136 0.000 0.869 88 D CB 0.773 41.532 40.800 -0.069 0.000 1.160 88 D HN 0.476 nan 8.370 nan 0.000 0.484 89 D N 1.192 121.703 120.400 0.184 0.000 2.217 89 D HA 0.114 4.753 4.640 -0.002 0.000 0.248 89 D C -0.363 176.025 176.300 0.147 0.000 1.008 89 D CA -0.543 53.550 54.000 0.155 0.000 0.914 89 D CB 0.958 41.890 40.800 0.219 0.000 1.182 89 D HN 0.156 nan 8.370 nan 0.000 0.451 90 E N 0.721 120.977 120.200 0.093 0.000 2.376 90 E HA 0.375 4.723 4.350 -0.002 0.000 0.266 90 E C 0.756 177.410 176.600 0.090 0.000 1.009 90 E CA 0.313 56.759 56.400 0.076 0.000 0.902 90 E CB 0.654 30.384 29.700 0.050 0.000 0.972 90 E HN 0.739 nan 8.360 nan 0.000 0.439 91 G N 2.820 111.672 108.800 0.087 0.000 2.143 91 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.249 91 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.249 91 G C 0.033 175.004 174.900 0.119 0.000 0.981 91 G CA 0.141 45.293 45.100 0.086 0.000 0.665 91 G HN 0.385 nan 8.290 nan 0.000 0.528 92 L N -0.533 120.788 121.223 0.164 0.000 2.257 92 L HA 0.627 4.965 4.340 -0.002 0.000 0.257 92 L C -1.860 175.153 176.870 0.239 0.000 1.033 92 L CA -2.591 52.391 54.840 0.238 0.000 0.835 92 L CB 1.396 43.653 42.059 0.330 0.000 1.398 92 L HN -0.123 nan 8.230 nan 0.000 0.429 93 P HA 0.090 nan 4.420 nan 0.000 0.271 93 P C -0.782 176.674 177.300 0.259 0.000 1.233 93 P CA -0.282 62.934 63.100 0.194 0.000 0.789 93 P CB 0.224 31.992 31.700 0.114 0.000 0.951 94 T N 0.909 115.532 114.554 0.114 0.000 2.928 94 T HA 0.353 4.702 4.350 -0.002 0.000 0.305 94 T C 0.307 174.939 174.700 -0.114 0.000 1.035 94 T CA -0.025 62.076 62.100 0.002 0.000 1.145 94 T CB 0.132 68.989 68.868 -0.020 0.000 0.963 94 T HN 0.474 nan 8.240 nan 0.000 0.545 95 A N 3.269 125.812 122.820 -0.462 0.000 2.331 95 A HA 0.560 4.879 4.320 -0.002 0.000 0.283 95 A C 0.690 178.072 177.584 -0.336 0.000 1.142 95 A CA -0.891 50.664 52.037 -0.804 0.000 0.812 95 A CB 0.077 18.262 19.000 -1.359 0.000 1.074 95 A HN 0.928 nan 8.150 nan 0.000 0.497 96 N N 0.313 118.893 118.700 -0.201 0.000 2.381 96 N HA 0.349 5.088 4.740 -0.002 0.000 0.257 96 N C 0.401 175.885 175.510 -0.043 0.000 1.409 96 N CA 0.433 53.423 53.050 -0.099 0.000 0.836 96 N CB 0.378 38.830 38.487 -0.060 0.000 1.384 96 N HN 1.532 nan 8.380 nan 0.000 0.490 97 G N 0.104 108.887 108.800 -0.028 0.000 2.136 97 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.242 97 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.242 97 G C -0.466 174.488 174.900 0.089 0.000 0.989 97 G CA -0.079 45.042 45.100 0.035 0.000 0.682 97 G HN 0.466 nan 8.290 nan 0.000 0.522 98 Q N 1.227 121.107 119.800 0.134 0.000 2.349 98 Q HA 0.451 4.790 4.340 -0.002 0.000 0.287 98 Q C 1.143 177.278 176.000 0.224 0.000 1.044 98 Q CA 1.150 57.052 55.803 0.165 0.000 0.918 98 Q CB 0.566 29.422 28.738 0.196 0.000 1.242 98 Q HN 0.618 nan 8.270 nan 0.000 0.405 99 T N -0.386 114.258 114.554 0.151 0.000 2.918 99 T HA 0.660 5.009 4.350 -0.002 0.000 0.283 99 T C -0.751 174.065 174.700 0.194 0.000 1.001 99 T CA -0.748 61.416 62.100 0.107 0.000 1.041 99 T CB 0.527 69.422 68.868 0.045 0.000 1.028 99 T HN 0.525 nan 8.240 nan 0.000 0.511 100 Y N -1.477 118.888 120.300 0.109 0.000 2.571 100 Y HA 0.755 5.304 4.550 -0.002 0.000 0.341 100 Y C -1.684 174.248 175.900 0.054 0.000 1.076 100 Y CA -1.715 56.429 58.100 0.073 0.000 1.029 100 Y CB 1.110 39.635 38.460 0.109 0.000 1.308 100 Y HN 0.534 nan 8.280 nan 0.000 0.461 101 V N 4.179 124.183 119.914 0.149 0.000 2.612 101 V HA 0.713 4.832 4.120 -0.002 0.000 0.301 101 V C -0.800 175.314 176.094 0.034 0.000 1.059 101 V CA -0.681 61.590 62.300 -0.049 0.000 0.886 101 V CB 1.533 33.262 31.823 -0.157 0.000 1.007 101 V HN 0.973 nan 8.190 nan 0.000 0.426 102 L N 3.093 124.333 121.223 0.028 0.000 2.582 102 L HA 0.833 5.171 4.340 -0.002 0.000 0.257 102 L C -3.048 173.830 176.870 0.013 0.000 0.974 102 L CA -1.923 52.948 54.840 0.051 0.000 0.851 102 L CB 2.601 44.737 42.059 0.127 0.000 1.424 102 L HN 0.340 nan 8.230 nan 0.000 0.412 103 P HA 0.521 nan 4.420 nan 0.000 0.272 103 P C -0.886 176.366 177.300 -0.081 0.000 1.230 103 P CA -0.023 63.043 63.100 -0.057 0.000 0.788 103 P CB 1.420 33.091 31.700 -0.049 0.000 0.949 104 A N 0.580 123.226 122.820 -0.290 0.000 2.581 104 A HA 0.874 5.192 4.320 -0.002 0.000 0.290 104 A C -0.737 176.377 177.584 -0.783 0.000 1.119 104 A CA -0.143 51.691 52.037 -0.338 0.000 0.670 104 A CB 1.468 20.365 19.000 -0.172 0.000 1.280 104 A HN 0.691 nan 8.150 nan 0.000 0.425 105 G N -1.817 106.690 108.800 -0.488 0.000 2.649 105 G HA2 0.886 4.844 3.960 -0.002 0.000 0.290 105 G HA3 0.886 4.844 3.960 -0.002 0.000 0.290 105 G C -0.993 173.877 174.900 -0.051 0.000 1.426 105 G CA 0.291 45.127 45.100 -0.440 0.000 0.794 105 G HN 2.149 nan 8.290 nan 0.000 0.483 106 A N -0.750 122.040 122.820 -0.050 0.000 2.572 106 A HA 0.860 5.179 4.320 -0.002 0.000 0.295 106 A C -1.896 175.415 177.584 -0.455 0.000 1.072 106 A CA -0.640 51.312 52.037 -0.141 0.000 0.691 106 A CB 1.286 20.259 19.000 -0.045 0.000 1.291 106 A HN 0.733 nan 8.150 nan 0.000 0.404 107 F N 0.060 119.837 119.950 -0.289 0.000 2.522 107 F HA 0.806 5.332 4.527 -0.001 0.000 0.324 107 F C -0.605 174.907 175.800 -0.481 0.000 1.077 107 F CA -0.356 57.535 58.000 -0.181 0.000 0.944 107 F CB 2.051 41.039 39.000 -0.021 0.000 1.175 107 F HN 0.453 nan 8.300 nan 0.000 0.468 108 F N 1.433 121.498 119.950 0.192 0.000 2.576 108 F HA 0.414 4.941 4.527 0.001 0.000 0.313 108 F C -1.058 174.843 175.800 0.167 0.000 1.078 108 F CA -1.180 56.870 58.000 0.083 0.000 0.921 108 F CB 1.618 40.588 39.000 -0.051 0.000 1.232 108 F HN 0.308 nan 8.300 nan 0.000 0.459 109 Y N 3.597 124.002 120.300 0.176 0.000 2.364 109 Y HA 0.782 5.331 4.550 -0.001 0.000 0.340 109 Y C -1.307 174.654 175.900 0.102 0.000 0.975 109 Y CA -1.784 56.384 58.100 0.114 0.000 1.089 109 Y CB 1.073 39.567 38.460 0.057 0.000 1.192 109 Y HN 0.490 nan 8.280 nan 0.000 0.454 110 I N 6.315 126.624 120.570 -0.436 0.000 2.465 110 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 110 I C -1.354 174.449 176.117 -0.523 0.000 1.014 110 I CA -0.664 60.404 61.300 -0.387 0.000 1.093 110 I CB 1.744 39.632 38.000 -0.186 0.000 1.267 110 I HN 0.695 nan 8.210 nan 0.000 0.431 111 H N 4.297 123.066 119.070 -0.501 0.000 2.947 111 H HA 0.296 4.851 4.556 -0.002 0.000 0.354 111 H C -0.293 174.921 175.328 -0.189 0.000 1.085 111 H CA -0.548 55.285 56.048 -0.359 0.000 1.253 111 H CB 1.569 31.099 29.762 -0.387 0.000 1.757 111 H HN 0.774 nan 8.280 nan 0.000 0.523 112 C N 4.105 123.119 119.300 -0.477 0.000 4.268 112 C HA -0.097 4.362 4.460 -0.002 0.000 0.299 112 C C 1.725 176.605 174.990 -0.182 0.000 1.429 112 C CA 1.665 60.496 59.018 -0.311 0.000 2.018 112 C CB -2.355 25.236 27.740 -0.248 0.000 1.277 112 C HN 1.489 nan 8.230 nan 0.000 0.767 113 G N -0.335 108.363 108.800 -0.170 0.000 2.155 113 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.257 113 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.257 113 G C -0.098 174.724 174.900 -0.131 0.000 0.983 113 G CA 1.025 46.045 45.100 -0.134 0.000 0.676 113 G HN 0.736 nan 8.290 nan 0.000 0.528 114 K N -0.807 119.510 120.400 -0.138 0.000 2.444 114 K HA 0.615 4.933 4.320 -0.002 0.000 0.252 114 K C -0.077 176.432 176.600 -0.152 0.000 0.993 114 K CA -1.212 54.993 56.287 -0.136 0.000 0.847 114 K CB 1.981 34.417 32.500 -0.107 0.000 1.340 114 K HN 0.085 nan 8.250 nan 0.000 0.446 115 I N 2.062 122.535 120.570 -0.162 0.000 2.421 115 I HA -0.007 4.162 4.170 -0.002 0.000 0.291 115 I C 0.945 177.016 176.117 -0.078 0.000 1.089 115 I CA 0.297 61.514 61.300 -0.138 0.000 1.354 115 I CB 1.032 38.914 38.000 -0.195 0.000 1.413 115 I HN 0.784 nan 8.210 nan 0.000 0.513 116 A N 7.055 129.850 122.820 -0.042 0.000 2.197 116 A HA 0.213 4.531 4.320 -0.002 0.000 0.210 116 A C 0.958 178.632 177.584 0.149 0.000 1.180 116 A CA 0.239 52.305 52.037 0.048 0.000 0.846 116 A CB 0.264 19.289 19.000 0.042 0.000 0.884 116 A HN 0.725 nan 8.150 nan 0.000 0.487 117 R N -0.691 119.907 120.500 0.163 0.000 2.584 117 R HA 0.545 4.883 4.340 -0.002 0.000 0.276 117 R C -2.398 173.944 176.300 0.070 0.000 1.046 117 R CA -0.280 55.908 56.100 0.145 0.000 0.906 117 R CB 1.962 32.362 30.300 0.167 0.000 1.215 117 R HN -0.023 nan 8.270 nan 0.000 0.449 118 V N 3.105 123.035 119.914 0.027 0.000 2.444 118 V HA 0.439 4.558 4.120 -0.002 0.000 0.294 118 V C -0.578 175.459 176.094 -0.096 0.000 1.022 118 V CA -0.581 61.626 62.300 -0.155 0.000 0.850 118 V CB 2.026 33.846 31.823 -0.005 0.000 0.992 118 V HN 0.809 nan 8.190 nan 0.000 0.426 119 T N 4.901 119.311 114.554 -0.239 0.000 2.791 119 T HA 0.405 4.754 4.350 -0.002 0.000 0.288 119 T C -0.210 174.261 174.700 -0.381 0.000 0.999 119 T CA -0.546 61.385 62.100 -0.281 0.000 0.952 119 T CB 0.408 69.117 68.868 -0.265 0.000 0.938 119 T HN 0.582 nan 8.240 nan 0.000 0.444 120 N N 2.771 121.272 118.700 -0.332 0.000 2.456 120 N HA 0.417 5.155 4.740 -0.002 0.000 0.288 120 N C -1.330 174.009 175.510 -0.285 0.000 1.059 120 N CA -0.321 52.630 53.050 -0.165 0.000 0.946 120 N CB 1.394 39.911 38.487 0.051 0.000 1.150 120 N HN 0.463 nan 8.380 nan 0.000 0.479 121 Y N 1.096 121.446 120.300 0.084 0.000 2.492 121 Y HA 0.419 4.968 4.550 -0.003 0.000 0.346 121 Y C -0.393 175.565 175.900 0.096 0.000 0.997 121 Y CA -0.902 57.197 58.100 -0.001 0.000 1.025 121 Y CB 1.236 39.714 38.460 0.029 0.000 1.263 121 Y HN 0.499 nan 8.280 nan 0.000 0.454 122 Y N -0.890 119.493 120.300 0.139 0.000 2.741 122 Y HA 0.406 4.954 4.550 -0.002 0.000 0.339 122 Y C -1.369 174.555 175.900 0.041 0.000 1.226 122 Y CA -1.553 56.573 58.100 0.044 0.000 1.072 122 Y CB 0.998 39.466 38.460 0.013 0.000 1.331 122 Y HN 0.476 nan 8.280 nan 0.000 0.453 123 N N 2.084 120.911 118.700 0.212 0.000 2.415 123 N HA 0.064 4.802 4.740 -0.002 0.000 0.250 123 N C 0.318 175.966 175.510 0.230 0.000 1.127 123 N CA -0.127 52.998 53.050 0.125 0.000 0.945 123 N CB 1.236 39.785 38.487 0.103 0.000 1.196 123 N HN 0.909 nan 8.380 nan 0.000 0.499 124 L N 4.758 126.034 121.223 0.089 0.000 2.083 124 L HA -0.040 4.298 4.340 -0.002 0.000 0.209 124 L C 1.507 178.514 176.870 0.228 0.000 1.083 124 L CA 1.581 56.532 54.840 0.185 0.000 0.752 124 L CB -0.481 41.576 42.059 -0.004 0.000 0.899 124 L HN 0.486 nan 8.230 nan 0.000 0.433 125 N N -0.053 118.724 118.700 0.129 0.000 2.120 125 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 125 N C 1.563 177.135 175.510 0.103 0.000 1.024 125 N CA 1.511 54.620 53.050 0.099 0.000 0.852 125 N CB -0.384 38.135 38.487 0.054 0.000 1.003 125 N HN 0.485 nan 8.380 nan 0.000 0.424 126 D N -0.134 120.341 120.400 0.125 0.000 2.117 126 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 126 D C 1.876 178.246 176.300 0.116 0.000 0.987 126 D CA 0.831 54.895 54.000 0.106 0.000 0.829 126 D CB -0.272 40.597 40.800 0.114 0.000 0.961 126 D HN 0.291 nan 8.370 nan 0.000 0.460 127 W N 0.665 121.978 121.300 0.021 0.000 2.355 127 W HA -0.183 4.476 4.660 -0.002 0.000 0.309 127 W C 2.242 178.717 176.519 -0.073 0.000 1.206 127 W CA 1.761 59.068 57.345 -0.065 0.000 1.284 127 W CB -0.564 28.832 29.460 -0.107 0.000 1.145 127 W HN -0.141 nan 8.180 nan 0.000 0.502 128 V N 0.933 120.870 119.914 0.039 0.000 2.332 128 V HA -0.331 3.787 4.120 -0.002 0.000 0.248 128 V C 2.212 178.179 176.094 -0.213 0.000 1.055 128 V CA 2.465 64.676 62.300 -0.149 0.000 1.038 128 V CB -1.387 30.480 31.823 0.073 0.000 0.651 128 V HN 0.200 nan 8.190 nan 0.000 0.450 129 E N -1.035 119.100 120.200 -0.108 0.000 2.110 129 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 129 E C 2.191 178.714 176.600 -0.129 0.000 0.988 129 E CA 1.347 57.695 56.400 -0.086 0.000 0.804 129 E CB -0.368 29.313 29.700 -0.032 0.000 0.745 129 E HN 0.800 nan 8.360 nan 0.000 0.458 130 Q N -0.438 119.249 119.800 -0.189 0.000 2.167 130 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 130 Q C 2.478 178.342 176.000 -0.227 0.000 0.970 130 Q CA 1.738 57.437 55.803 -0.173 0.000 0.855 130 Q CB -0.002 28.657 28.738 -0.132 0.000 0.911 130 Q HN 0.586 nan 8.270 nan 0.000 0.438 131 V N -3.969 115.693 119.914 -0.421 0.000 3.621 131 V HA 0.400 4.518 4.120 -0.002 0.000 0.263 131 V C 0.879 176.862 176.094 -0.185 0.000 1.272 131 V CA 0.164 62.259 62.300 -0.342 0.000 1.080 131 V CB -0.125 31.303 31.823 -0.657 0.000 0.816 131 V HN 0.109 nan 8.190 nan 0.000 0.451 132 A N 0.000 122.713 122.820 -0.179 0.000 2.254 132 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 132 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 132 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486