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 2fw5_1_A DATA FIRST_RESID 12 DATA SEQUENCE ALVVTDPLTR TECSACHMAY PAALLPARSW TALMADLPNH FGEDASLDEA DATA SEQUENCE SRGQIESYLV ANAADSSGAG RALRGLVQTD TPLRISELPW FKRKHADEVS DATA SEQUENCE PRMLEKARSM SNCAACHTGA ERGLF 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.662 177.584 0.131 0.000 1.274 12 A CA 0.000 52.096 52.037 0.098 0.000 0.836 12 A CB 0.000 19.049 19.000 0.082 0.000 0.831 13 L N 2.731 124.072 121.223 0.196 0.000 2.701 13 L HA 0.477 4.821 4.340 0.007 0.000 0.237 13 L C -0.889 176.158 176.870 0.295 0.000 1.204 13 L CA -0.337 54.663 54.840 0.268 0.000 1.109 13 L CB 0.477 42.766 42.059 0.384 0.000 1.409 13 L HN 0.476 nan 8.230 nan 0.000 0.428 14 V N 0.732 120.768 119.914 0.204 0.000 2.733 14 V HA 0.272 4.396 4.120 0.007 0.000 0.306 14 V C 0.115 176.308 176.094 0.165 0.000 1.084 14 V CA -0.729 61.671 62.300 0.167 0.000 0.905 14 V CB 2.999 34.886 31.823 0.107 0.000 1.010 14 V HN 0.003 nan 8.190 nan 0.000 0.424 15 V N 4.267 124.270 119.914 0.149 0.000 2.446 15 V HA 0.103 4.227 4.120 0.007 0.000 0.276 15 V C 1.543 177.662 176.094 0.041 0.000 1.030 15 V CA 1.037 63.418 62.300 0.136 0.000 1.033 15 V CB 1.036 32.904 31.823 0.074 0.000 0.993 15 V HN 1.145 nan 8.190 nan 0.000 0.477 16 T N 0.090 114.674 114.554 0.050 0.000 3.044 16 T HA 0.052 4.406 4.350 0.007 0.000 0.250 16 T C 0.450 175.017 174.700 -0.223 0.000 1.081 16 T CA -0.013 62.063 62.100 -0.040 0.000 1.040 16 T CB -0.093 68.803 68.868 0.048 0.000 0.962 16 T HN 0.607 nan 8.240 nan 0.000 0.506 17 D N 2.551 122.611 120.400 -0.566 0.000 2.295 17 D HA 0.290 4.934 4.640 0.007 0.000 0.248 17 D C -1.560 174.512 176.300 -0.380 0.000 1.154 17 D CA -2.352 51.241 54.000 -0.678 0.000 0.857 17 D CB 1.663 41.609 40.800 -1.423 0.000 1.117 17 D HN -0.070 nan 8.370 nan 0.000 0.468 18 P HA -0.130 nan 4.420 nan 0.000 0.216 18 P C 1.372 178.587 177.300 -0.142 0.000 1.153 18 P CA 0.331 63.340 63.100 -0.152 0.000 0.848 18 P CB 0.162 31.798 31.700 -0.108 0.000 0.787 19 L N -0.735 120.399 121.223 -0.149 0.000 2.056 19 L HA -0.094 4.250 4.340 0.007 0.000 0.207 19 L C 2.088 178.886 176.870 -0.120 0.000 1.078 19 L CA 2.179 56.952 54.840 -0.113 0.000 0.749 19 L CB -1.669 40.332 42.059 -0.096 0.000 0.901 19 L HN -0.059 nan 8.230 nan 0.000 0.433 20 T N -0.790 113.660 114.554 -0.173 0.000 2.746 20 T HA -0.233 4.121 4.350 0.007 0.000 0.267 20 T C 1.983 176.618 174.700 -0.109 0.000 1.039 20 T CA 1.565 63.582 62.100 -0.140 0.000 1.142 20 T CB -0.257 68.494 68.868 -0.195 0.000 0.866 20 T HN 0.206 nan 8.240 nan 0.000 0.444 21 R N 1.155 121.576 120.500 -0.132 0.000 2.091 21 R HA -0.077 4.267 4.340 0.007 0.000 0.238 21 R C 2.395 178.650 176.300 -0.075 0.000 1.136 21 R CA 2.046 58.092 56.100 -0.090 0.000 0.959 21 R CB -1.202 29.042 30.300 -0.093 0.000 0.856 21 R HN 0.282 nan 8.270 nan 0.000 0.437 22 T N 0.942 115.449 114.554 -0.078 0.000 2.668 22 T HA -0.059 4.295 4.350 0.007 0.000 0.262 22 T C 1.394 176.053 174.700 -0.069 0.000 1.045 22 T CA 1.462 63.522 62.100 -0.067 0.000 1.152 22 T CB -0.187 68.644 68.868 -0.062 0.000 0.864 22 T HN 0.260 nan 8.240 nan 0.000 0.419 23 E N 0.297 120.456 120.200 -0.068 0.000 2.208 23 E HA 0.005 4.359 4.350 0.007 0.000 0.193 23 E C 2.016 178.569 176.600 -0.078 0.000 0.988 23 E CA 0.538 56.898 56.400 -0.065 0.000 0.828 23 E CB -0.265 29.402 29.700 -0.055 0.000 0.763 23 E HN 0.455 nan 8.360 nan 0.000 0.478 24 C N 0.925 120.184 119.300 -0.068 0.000 2.791 24 C HA 0.140 4.604 4.460 0.007 0.000 0.270 24 C C 2.094 177.015 174.990 -0.116 0.000 1.257 24 C CA 0.306 59.294 59.018 -0.050 0.000 1.699 24 C CB -0.876 26.885 27.740 0.036 0.000 1.904 24 C HN 0.322 nan 8.230 nan 0.000 0.603 25 S N 0.063 115.689 115.700 -0.124 0.000 2.557 25 S HA 0.277 4.751 4.470 0.007 0.000 0.223 25 S C 1.524 176.024 174.600 -0.166 0.000 0.969 25 S CA 0.647 58.761 58.200 -0.143 0.000 0.927 25 S CB -0.080 63.070 63.200 -0.082 0.000 0.806 25 S HN 0.467 nan 8.310 nan 0.000 0.489 26 A N 0.477 123.190 122.820 -0.178 0.000 2.019 26 A HA 0.035 4.359 4.320 0.007 0.000 0.219 26 A C 1.887 179.385 177.584 -0.143 0.000 1.164 26 A CA 1.375 53.333 52.037 -0.131 0.000 0.644 26 A CB -0.869 18.071 19.000 -0.100 0.000 0.805 26 A HN 0.723 nan 8.150 nan 0.000 0.449 27 C N -2.276 116.862 119.300 -0.269 0.000 3.724 27 C HA 0.478 4.942 4.460 0.007 0.000 0.327 27 C C 0.294 175.209 174.990 -0.126 0.000 1.490 27 C CA 0.202 59.110 59.018 -0.182 0.000 1.825 27 C CB -1.189 26.486 27.740 -0.108 0.000 2.613 27 C HN 0.860 nan 8.230 nan 0.000 0.692 28 H N -3.099 115.965 119.070 -0.011 0.000 2.902 28 H HA 0.432 4.993 4.556 0.008 0.000 0.297 28 H C -0.575 174.652 175.328 -0.168 0.000 1.406 28 H CA -1.063 54.951 56.048 -0.057 0.000 1.134 28 H CB -0.192 29.560 29.762 -0.017 0.000 1.833 28 H HN -0.006 nan 8.280 nan 0.000 0.527 29 M N 1.120 120.718 119.600 -0.003 0.000 2.252 29 M HA 0.402 4.886 4.480 0.007 0.000 0.333 29 M C -0.043 176.093 176.300 -0.274 0.000 1.111 29 M CA -0.026 55.203 55.300 -0.117 0.000 1.140 29 M CB 0.307 32.872 32.600 -0.059 0.000 1.538 29 M HN 0.834 nan 8.290 nan 0.000 0.448 30 A N 5.599 128.343 122.820 -0.127 0.000 2.438 30 A HA 0.238 4.562 4.320 0.007 0.000 0.280 30 A C -1.260 176.317 177.584 -0.012 0.000 1.160 30 A CA -0.229 51.771 52.037 -0.061 0.000 0.821 30 A CB -0.630 18.363 19.000 -0.012 0.000 1.101 30 A HN 0.800 nan 8.150 nan 0.000 0.515 31 Y N 3.261 123.724 120.300 0.272 0.000 2.442 31 Y HA 0.280 4.833 4.550 0.005 0.000 0.330 31 Y C -1.732 174.332 175.900 0.274 0.000 1.129 31 Y CA -1.773 56.501 58.100 0.291 0.000 1.365 31 Y CB 0.164 38.828 38.460 0.339 0.000 1.233 31 Y HN 0.518 nan 8.280 nan 0.000 0.529 32 P HA -0.018 nan 4.420 nan 0.000 0.264 32 P C 0.176 177.673 177.300 0.328 0.000 1.193 32 P CA 0.260 63.545 63.100 0.307 0.000 0.763 32 P CB 1.072 32.943 31.700 0.285 0.000 0.810 33 A N 4.643 127.531 122.820 0.112 0.000 1.958 33 A HA -0.249 4.075 4.320 0.007 0.000 0.221 33 A C 2.087 179.873 177.584 0.336 0.000 1.178 33 A CA 2.249 54.293 52.037 0.013 0.000 0.642 33 A CB -1.565 17.210 19.000 -0.375 0.000 0.816 33 A HN 0.559 nan 8.150 nan 0.000 0.453 34 A N -1.513 121.403 122.820 0.160 0.000 2.178 34 A HA 0.119 4.443 4.320 0.007 0.000 0.218 34 A C 1.614 179.221 177.584 0.038 0.000 1.157 34 A CA 1.271 53.355 52.037 0.078 0.000 0.689 34 A CB -0.299 18.712 19.000 0.019 0.000 0.787 34 A HN 0.375 nan 8.150 nan 0.000 0.465 35 L N -1.164 120.142 121.223 0.138 0.000 2.592 35 L HA 0.396 4.740 4.340 0.007 0.000 0.227 35 L C 0.308 177.120 176.870 -0.097 0.000 1.127 35 L CA 0.843 55.682 54.840 -0.000 0.000 0.884 35 L CB -0.544 41.569 42.059 0.091 0.000 1.065 35 L HN 0.288 nan 8.230 nan 0.000 0.457 36 L N 0.123 121.284 121.223 -0.103 0.000 2.409 36 L HA 0.467 4.811 4.340 0.007 0.000 0.262 36 L C -2.341 174.379 176.870 -0.250 0.000 0.992 36 L CA -1.797 52.793 54.840 -0.418 0.000 0.817 36 L CB 2.806 44.154 42.059 -1.185 0.000 1.350 36 L HN -0.209 nan 8.230 nan 0.000 0.411 37 P HA 0.059 nan 4.420 nan 0.000 0.272 37 P C 0.134 177.417 177.300 -0.028 0.000 1.230 37 P CA -0.203 62.844 63.100 -0.089 0.000 0.788 37 P CB 0.965 32.611 31.700 -0.089 0.000 0.949 38 A N 3.502 126.367 122.820 0.075 0.000 1.917 38 A HA -0.260 4.064 4.320 0.007 0.000 0.219 38 A C 2.214 179.861 177.584 0.106 0.000 1.182 38 A CA 2.189 54.318 52.037 0.153 0.000 0.633 38 A CB -1.190 17.867 19.000 0.096 0.000 0.819 38 A HN 0.693 nan 8.150 nan 0.000 0.448 39 R N -0.594 119.924 120.500 0.030 0.000 2.105 39 R HA -0.108 4.235 4.340 0.007 0.000 0.239 39 R C 2.076 178.370 176.300 -0.010 0.000 1.135 39 R CA 1.938 58.046 56.100 0.012 0.000 0.967 39 R CB -0.899 29.395 30.300 -0.011 0.000 0.861 39 R HN 0.339 nan 8.270 nan 0.000 0.442 40 S N 0.827 116.469 115.700 -0.095 0.000 2.356 40 S HA -0.111 4.363 4.470 0.007 0.000 0.223 40 S C 1.604 176.137 174.600 -0.112 0.000 1.032 40 S CA 1.512 59.602 58.200 -0.184 0.000 1.005 40 S CB -0.386 62.587 63.200 -0.379 0.000 0.867 40 S HN 0.506 nan 8.310 nan 0.000 0.449 41 W N 1.732 123.049 121.300 0.029 0.000 2.335 41 W HA -0.141 4.521 4.660 0.003 0.000 0.311 41 W C 2.776 179.321 176.519 0.043 0.000 1.213 41 W CA 1.027 58.400 57.345 0.048 0.000 1.274 41 W CB -1.118 28.362 29.460 0.034 0.000 1.148 41 W HN 0.190 nan 8.180 nan 0.000 0.498 42 T N 0.478 115.183 114.554 0.251 0.000 2.665 42 T HA -0.277 4.077 4.350 0.007 0.000 0.268 42 T C 1.959 176.725 174.700 0.111 0.000 1.035 42 T CA 1.994 64.183 62.100 0.148 0.000 1.151 42 T CB -0.859 68.066 68.868 0.096 0.000 0.862 42 T HN 0.242 nan 8.240 nan 0.000 0.438 43 A N 1.107 123.975 122.820 0.080 0.000 1.877 43 A HA -0.012 4.312 4.320 0.007 0.000 0.216 43 A C 2.344 179.969 177.584 0.068 0.000 1.186 43 A CA 1.308 53.372 52.037 0.045 0.000 0.620 43 A CB -0.916 18.087 19.000 0.005 0.000 0.822 43 A HN 0.476 nan 8.150 nan 0.000 0.443 44 L N -1.161 120.135 121.223 0.121 0.000 2.012 44 L HA -0.216 4.128 4.340 0.007 0.000 0.210 44 L C 2.622 179.605 176.870 0.188 0.000 1.073 44 L CA 1.265 56.224 54.840 0.198 0.000 0.748 44 L CB -0.451 41.819 42.059 0.352 0.000 0.891 44 L HN 0.317 nan 8.230 nan 0.000 0.431 45 M N -0.891 118.820 119.600 0.184 0.000 2.557 45 M HA -0.025 4.459 4.480 0.007 0.000 0.259 45 M C 2.157 178.505 176.300 0.080 0.000 1.086 45 M CA 1.045 56.422 55.300 0.129 0.000 1.096 45 M CB -1.142 31.537 32.600 0.133 0.000 1.424 45 M HN 0.258 nan 8.290 nan 0.000 0.488 46 A N -1.015 121.848 122.820 0.072 0.000 2.218 46 A HA 0.018 4.342 4.320 0.007 0.000 0.209 46 A C 0.934 178.539 177.584 0.034 0.000 1.168 46 A CA 0.877 52.941 52.037 0.045 0.000 0.804 46 A CB -0.074 18.949 19.000 0.038 0.000 0.834 46 A HN 0.337 nan 8.150 nan 0.000 0.482 47 D N -1.047 119.378 120.400 0.042 0.000 2.865 47 D HA 0.250 4.894 4.640 0.007 0.000 0.347 47 D C 1.014 177.346 176.300 0.053 0.000 1.498 47 D CA -0.188 53.829 54.000 0.029 0.000 0.787 47 D CB -0.190 40.609 40.800 -0.001 0.000 1.190 47 D HN 0.216 nan 8.370 nan 0.000 0.445 48 L N 0.309 121.565 121.223 0.055 0.000 2.127 48 L HA -0.056 4.288 4.340 0.007 0.000 0.211 48 L C -0.658 176.249 176.870 0.063 0.000 1.089 48 L CA 1.213 56.080 54.840 0.045 0.000 0.757 48 L CB -1.202 40.846 42.059 -0.018 0.000 0.899 48 L HN 0.117 nan 8.230 nan 0.000 0.434 49 P HA -0.117 nan 4.420 nan 0.000 0.222 49 P C 0.123 177.452 177.300 0.049 0.000 1.147 49 P CA 1.257 64.381 63.100 0.040 0.000 0.790 49 P CB 0.062 31.775 31.700 0.023 0.000 0.780 50 N N -0.873 117.853 118.700 0.043 0.000 2.735 50 N HA 0.061 4.805 4.740 0.007 0.000 0.312 50 N C -0.793 174.710 175.510 -0.012 0.000 1.843 50 N CA -0.223 52.835 53.050 0.013 0.000 0.945 50 N CB -0.210 38.263 38.487 -0.023 0.000 1.299 50 N HN 0.197 nan 8.380 nan 0.000 0.489 51 H N 0.321 119.362 119.070 -0.048 0.000 2.724 51 H HA 0.201 4.761 4.556 0.006 0.000 0.278 51 H C -0.162 175.212 175.328 0.078 0.000 1.159 51 H CA -0.226 55.788 56.048 -0.056 0.000 1.254 51 H CB -0.519 29.304 29.762 0.103 0.000 1.412 51 H HN 0.173 nan 8.280 nan 0.000 0.488 52 F N 3.154 122.996 119.950 -0.179 0.000 3.048 52 F HA -0.289 4.243 4.527 0.009 0.000 0.269 52 F C 1.647 177.426 175.800 -0.035 0.000 0.960 52 F CA 1.177 59.089 58.000 -0.147 0.000 0.909 52 F CB -1.471 37.386 39.000 -0.237 0.000 0.837 52 F HN 0.898 nan 8.300 nan 0.000 0.768 53 G N -1.772 107.083 108.800 0.092 0.000 2.217 53 G HA2 -0.238 3.726 3.960 0.007 0.000 0.246 53 G HA3 -0.238 3.726 3.960 0.007 0.000 0.246 53 G C 0.037 174.999 174.900 0.103 0.000 0.990 53 G CA 0.208 45.362 45.100 0.091 0.000 0.627 53 G HN 0.399 nan 8.290 nan 0.000 0.522 54 E N 0.349 120.638 120.200 0.149 0.000 2.263 54 E HA 0.473 4.827 4.350 0.007 0.000 0.264 54 E C -1.380 175.310 176.600 0.149 0.000 0.923 54 E CA -0.768 55.724 56.400 0.152 0.000 0.802 54 E CB 1.618 31.440 29.700 0.204 0.000 1.228 54 E HN 0.127 nan 8.360 nan 0.000 0.417 55 D N 0.868 121.330 120.400 0.103 0.000 2.380 55 D HA 0.314 4.958 4.640 0.007 0.000 0.230 55 D C -0.379 175.962 176.300 0.068 0.000 1.154 55 D CA -0.331 53.716 54.000 0.078 0.000 0.859 55 D CB 0.690 41.518 40.800 0.047 0.000 1.045 55 D HN 0.396 nan 8.370 nan 0.000 0.495 56 A N 3.127 125.985 122.820 0.063 0.000 2.545 56 A HA 0.219 4.543 4.320 0.007 0.000 0.277 56 A C 0.788 178.352 177.584 -0.033 0.000 1.301 56 A CA -0.376 51.655 52.037 -0.011 0.000 0.935 56 A CB -0.348 18.563 19.000 -0.147 0.000 1.093 56 A HN 0.487 nan 8.150 nan 0.000 0.519 57 S N -0.147 115.551 115.700 -0.003 0.000 2.568 57 S HA 0.594 5.068 4.470 0.007 0.000 0.282 57 S C -0.189 174.404 174.600 -0.011 0.000 1.338 57 S CA -0.077 58.120 58.200 -0.005 0.000 1.045 57 S CB 0.721 63.925 63.200 0.007 0.000 0.873 57 S HN 0.317 nan 8.310 nan 0.000 0.516 58 L N 1.278 122.494 121.223 -0.011 0.000 2.327 58 L HA 0.493 4.837 4.340 0.007 0.000 0.258 58 L C 0.048 176.914 176.870 -0.007 0.000 1.024 58 L CA -1.208 53.625 54.840 -0.012 0.000 0.825 58 L CB 1.497 43.546 42.059 -0.017 0.000 1.386 58 L HN 0.831 nan 8.230 nan 0.000 0.417 59 D N 0.197 120.592 120.400 -0.008 0.000 2.423 59 D HA -0.090 4.554 4.640 0.007 0.000 0.238 59 D C 0.527 176.824 176.300 -0.004 0.000 1.142 59 D CA -0.194 53.802 54.000 -0.006 0.000 0.884 59 D CB 1.781 42.576 40.800 -0.007 0.000 1.199 59 D HN 0.599 nan 8.370 nan 0.000 0.438 60 E N 2.263 122.462 120.200 -0.001 0.000 2.118 60 E HA -0.189 4.165 4.350 0.007 0.000 0.195 60 E C 1.946 178.547 176.600 0.001 0.000 0.992 60 E CA 1.996 58.397 56.400 0.002 0.000 0.804 60 E CB -0.555 29.147 29.700 0.003 0.000 0.741 60 E HN 0.607 nan 8.360 nan 0.000 0.458 61 A N -0.131 122.688 122.820 -0.002 0.000 1.877 61 A HA -0.170 4.154 4.320 0.007 0.000 0.216 61 A C 2.491 180.072 177.584 -0.006 0.000 1.186 61 A CA 1.977 54.011 52.037 -0.003 0.000 0.620 61 A CB -0.855 18.142 19.000 -0.006 0.000 0.822 61 A HN 0.306 nan 8.150 nan 0.000 0.443 62 S N -0.941 114.753 115.700 -0.010 0.000 2.356 62 S HA -0.156 4.318 4.470 0.007 0.000 0.223 62 S C 2.137 176.731 174.600 -0.010 0.000 1.032 62 S CA 1.157 59.348 58.200 -0.015 0.000 1.005 62 S CB -0.389 62.799 63.200 -0.020 0.000 0.867 62 S HN 0.587 nan 8.310 nan 0.000 0.449 63 R N 0.749 121.246 120.500 -0.005 0.000 2.096 63 R HA -0.155 4.189 4.340 0.007 0.000 0.240 63 R C 2.431 178.738 176.300 0.011 0.000 1.139 63 R CA 1.776 57.878 56.100 0.004 0.000 0.952 63 R CB -0.979 29.325 30.300 0.007 0.000 0.854 63 R HN 0.484 nan 8.270 nan 0.000 0.436 64 G N 0.154 108.960 108.800 0.010 0.000 2.418 64 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 64 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 64 G C 1.330 176.240 174.900 0.016 0.000 1.158 64 G CA 0.555 45.663 45.100 0.014 0.000 0.771 64 G HN 0.435 nan 8.290 nan 0.000 0.545 65 Q N -0.325 119.480 119.800 0.009 0.000 2.079 65 Q HA 0.054 4.398 4.340 0.007 0.000 0.200 65 Q C 2.626 178.641 176.000 0.025 0.000 0.974 65 Q CA 0.808 56.618 55.803 0.012 0.000 0.840 65 Q CB -0.146 28.589 28.738 -0.005 0.000 0.898 65 Q HN 0.514 nan 8.270 nan 0.000 0.430 66 I N 0.790 121.366 120.570 0.011 0.000 2.179 66 I HA -0.283 3.891 4.170 0.007 0.000 0.242 66 I C 2.527 178.659 176.117 0.025 0.000 1.088 66 I CA 1.194 62.503 61.300 0.016 0.000 1.357 66 I CB -0.301 37.693 38.000 -0.010 0.000 1.051 66 I HN 0.303 nan 8.210 nan 0.000 0.409 67 E N 0.891 121.104 120.200 0.022 0.000 2.070 67 E HA -0.254 4.100 4.350 0.007 0.000 0.197 67 E C 2.255 178.862 176.600 0.012 0.000 1.004 67 E CA 2.009 58.425 56.400 0.026 0.000 0.805 67 E CB 0.053 29.781 29.700 0.047 0.000 0.744 67 E HN 0.390 nan 8.360 nan 0.000 0.451 68 S N -0.206 115.510 115.700 0.025 0.000 2.374 68 S HA -0.221 4.253 4.470 0.007 0.000 0.227 68 S C 1.632 176.237 174.600 0.008 0.000 1.037 68 S CA 1.562 59.775 58.200 0.021 0.000 1.024 68 S CB -0.564 62.656 63.200 0.032 0.000 0.861 68 S HN 0.476 nan 8.310 nan 0.000 0.456 69 Y N 2.141 122.390 120.300 -0.085 0.000 2.163 69 Y HA -0.025 4.529 4.550 0.006 0.000 0.288 69 Y C 1.864 177.663 175.900 -0.168 0.000 1.136 69 Y CA 1.160 59.196 58.100 -0.107 0.000 1.147 69 Y CB -0.525 37.867 38.460 -0.113 0.000 0.987 69 Y HN 0.123 nan 8.280 nan 0.000 0.509 70 L N -0.908 120.101 121.223 -0.355 0.000 2.017 70 L HA -0.225 4.119 4.340 0.007 0.000 0.208 70 L C 2.392 179.001 176.870 -0.435 0.000 1.073 70 L CA 1.295 55.710 54.840 -0.707 0.000 0.745 70 L CB -0.853 40.609 42.059 -0.995 0.000 0.894 70 L HN 0.127 nan 8.230 nan 0.000 0.432 71 V N 0.009 119.825 119.914 -0.164 0.000 2.358 71 V HA -0.246 3.878 4.120 0.007 0.000 0.246 71 V C 2.687 178.744 176.094 -0.062 0.000 1.047 71 V CA 1.742 64.039 62.300 -0.004 0.000 1.035 71 V CB -0.785 31.058 31.823 0.034 0.000 0.658 71 V HN 0.478 nan 8.190 nan 0.000 0.452 72 A N -0.120 122.621 122.820 -0.132 0.000 2.067 72 A HA -0.119 4.205 4.320 0.007 0.000 0.219 72 A C 1.689 179.175 177.584 -0.164 0.000 1.158 72 A CA 1.488 53.454 52.037 -0.119 0.000 0.661 72 A CB -0.333 18.611 19.000 -0.093 0.000 0.801 72 A HN 0.633 nan 8.150 nan 0.000 0.452 73 N N -0.387 118.140 118.700 -0.288 0.000 2.282 73 N HA 0.315 5.059 4.740 0.007 0.000 0.240 73 N C 0.261 175.689 175.510 -0.136 0.000 1.182 73 N CA 0.455 53.350 53.050 -0.259 0.000 0.874 73 N CB 0.629 38.832 38.487 -0.474 0.000 1.126 73 N HN 0.421 nan 8.380 nan 0.000 0.516 74 A N 0.609 123.409 122.820 -0.033 0.000 2.409 74 A HA 0.446 4.770 4.320 0.007 0.000 0.246 74 A C 1.578 179.198 177.584 0.061 0.000 1.099 74 A CA 0.354 52.477 52.037 0.144 0.000 0.789 74 A CB 0.254 19.388 19.000 0.223 0.000 1.053 74 A HN 0.262 nan 8.150 nan 0.000 0.503 75 A N 0.104 122.959 122.820 0.058 0.000 2.024 75 A HA -0.146 4.178 4.320 0.007 0.000 0.220 75 A C 1.219 178.773 177.584 -0.050 0.000 1.164 75 A CA 2.131 54.145 52.037 -0.040 0.000 0.643 75 A CB -0.567 18.374 19.000 -0.099 0.000 0.806 75 A HN 0.875 nan 8.150 nan 0.000 0.451 76 D N -1.044 119.341 120.400 -0.024 0.000 2.402 76 D HA 0.023 4.667 4.640 0.007 0.000 0.216 76 D C 1.348 177.639 176.300 -0.015 0.000 1.128 76 D CA 0.792 54.776 54.000 -0.026 0.000 0.833 76 D CB -0.717 40.069 40.800 -0.024 0.000 0.971 76 D HN 0.421 nan 8.370 nan 0.000 0.503 77 S N -1.041 114.651 115.700 -0.013 0.000 2.489 77 S HA 0.020 4.494 4.470 0.007 0.000 0.228 77 S C 1.308 175.895 174.600 -0.022 0.000 0.995 77 S CA 0.092 58.281 58.200 -0.017 0.000 0.934 77 S CB -0.087 63.095 63.200 -0.029 0.000 0.771 77 S HN 0.067 nan 8.310 nan 0.000 0.522 78 S N 0.551 116.236 115.700 -0.025 0.000 2.740 78 S HA 0.595 5.069 4.470 0.007 0.000 0.244 78 S C 0.552 175.138 174.600 -0.024 0.000 1.101 78 S CA 0.008 58.195 58.200 -0.022 0.000 1.123 78 S CB -0.250 62.937 63.200 -0.022 0.000 1.012 78 S HN 1.091 nan 8.310 nan 0.000 0.491 79 G N 1.823 110.609 108.800 -0.024 0.000 2.562 79 G HA2 -0.093 3.871 3.960 0.007 0.000 0.250 79 G HA3 -0.093 3.871 3.960 0.007 0.000 0.250 79 G C 0.104 174.982 174.900 -0.038 0.000 1.269 79 G CA -0.388 44.696 45.100 -0.026 0.000 0.919 79 G HN 1.234 nan 8.290 nan 0.000 0.574 80 A N 0.939 123.734 122.820 -0.041 0.000 2.805 80 A HA 0.663 4.987 4.320 0.007 0.000 0.301 80 A C 1.231 178.767 177.584 -0.081 0.000 1.557 80 A CA 1.225 53.228 52.037 -0.056 0.000 1.254 80 A CB -0.685 18.289 19.000 -0.043 0.000 1.114 80 A HN 2.288 nan 8.150 nan 0.000 0.553 81 G N 1.309 110.045 108.800 -0.106 0.000 2.594 81 G HA2 0.292 4.256 3.960 0.007 0.000 0.243 81 G HA3 0.292 4.256 3.960 0.007 0.000 0.243 81 G C 1.002 175.760 174.900 -0.237 0.000 1.229 81 G CA -0.125 44.882 45.100 -0.156 0.000 0.843 81 G HN 0.946 nan 8.290 nan 0.000 0.578 82 R N 0.536 120.842 120.500 -0.323 0.000 2.096 82 R HA 0.013 4.357 4.340 0.007 0.000 0.235 82 R C 2.396 178.177 176.300 -0.865 0.000 1.127 82 R CA 1.572 57.401 56.100 -0.452 0.000 0.968 82 R CB -0.496 29.569 30.300 -0.392 0.000 0.861 82 R HN 0.415 nan 8.270 nan 0.000 0.440 83 A N 1.659 123.840 122.820 -1.064 0.000 2.131 83 A HA -0.033 4.291 4.320 0.007 0.000 0.220 83 A C 2.137 179.499 177.584 -0.369 0.000 1.158 83 A CA 1.051 52.450 52.037 -1.063 0.000 0.665 83 A CB -0.456 18.095 19.000 -0.748 0.000 0.795 83 A HN 0.355 nan 8.150 nan 0.000 0.460 84 L N -1.247 119.816 121.223 -0.265 0.000 2.418 84 L HA 0.035 4.379 4.340 0.007 0.000 0.218 84 L C 1.443 178.289 176.870 -0.040 0.000 1.125 84 L CA -0.085 54.686 54.840 -0.115 0.000 0.835 84 L CB -0.282 41.717 42.059 -0.101 0.000 0.953 84 L HN 0.324 nan 8.230 nan 0.000 0.454 85 R N 0.815 121.299 120.500 -0.026 0.000 2.480 85 R HA 0.114 4.458 4.340 0.007 0.000 0.303 85 R C 1.067 177.423 176.300 0.093 0.000 0.985 85 R CA 1.059 57.189 56.100 0.051 0.000 1.051 85 R CB 0.064 30.425 30.300 0.102 0.000 0.935 85 R HN 0.325 nan 8.270 nan 0.000 0.410 86 G N 3.341 112.176 108.800 0.057 0.000 2.195 86 G HA2 -0.261 3.703 3.960 0.007 0.000 0.246 86 G HA3 -0.261 3.703 3.960 0.007 0.000 0.246 86 G C 0.076 174.998 174.900 0.037 0.000 0.984 86 G CA -0.128 45.005 45.100 0.054 0.000 0.633 86 G HN 0.493 nan 8.290 nan 0.000 0.525 87 L N 0.739 121.977 121.223 0.026 0.000 2.395 87 L HA 0.658 5.002 4.340 0.007 0.000 0.269 87 L C 0.763 177.631 176.870 -0.002 0.000 1.133 87 L CA -0.747 54.096 54.840 0.006 0.000 0.812 87 L CB 1.532 43.585 42.059 -0.010 0.000 1.125 87 L HN -0.000 nan 8.230 nan 0.000 0.452 88 V N 2.150 122.060 119.914 -0.006 0.000 2.850 88 V HA 0.092 4.216 4.120 0.007 0.000 0.315 88 V C 0.870 176.955 176.094 -0.014 0.000 1.064 88 V CA -0.168 62.127 62.300 -0.008 0.000 0.979 88 V CB 1.859 33.679 31.823 -0.005 0.000 1.039 88 V HN 0.895 nan 8.190 nan 0.000 0.452 89 Q N 0.983 120.775 119.800 -0.014 0.000 2.170 89 Q HA -0.160 4.184 4.340 0.007 0.000 0.203 89 Q C 1.724 177.714 176.000 -0.017 0.000 0.976 89 Q CA 2.062 57.855 55.803 -0.016 0.000 0.858 89 Q CB 0.028 28.758 28.738 -0.013 0.000 0.907 89 Q HN 1.040 nan 8.270 nan 0.000 0.433 90 T N -1.480 113.065 114.554 -0.015 0.000 3.160 90 T HA 0.000 4.354 4.350 0.007 0.000 0.257 90 T C 0.013 174.701 174.700 -0.020 0.000 1.147 90 T CA 0.075 62.166 62.100 -0.016 0.000 1.064 90 T CB -0.038 68.823 68.868 -0.012 0.000 0.949 90 T HN 0.068 nan 8.240 nan 0.000 0.526 91 D N 2.406 122.792 120.400 -0.023 0.000 2.308 91 D HA 0.274 4.918 4.640 0.007 0.000 0.251 91 D C -0.365 175.911 176.300 -0.041 0.000 1.127 91 D CA 0.170 54.153 54.000 -0.029 0.000 0.876 91 D CB 1.377 42.161 40.800 -0.028 0.000 1.176 91 D HN 0.099 nan 8.370 nan 0.000 0.446 92 T N 3.601 118.127 114.554 -0.046 0.000 3.331 92 T HA 0.277 4.631 4.350 0.007 0.000 0.381 92 T C -2.263 172.391 174.700 -0.076 0.000 1.656 92 T CA -1.207 60.856 62.100 -0.062 0.000 1.453 92 T CB 1.010 69.850 68.868 -0.047 0.000 1.066 92 T HN 0.222 nan 8.240 nan 0.000 0.655 93 P HA 0.244 nan 4.420 nan 0.000 0.271 93 P C 0.290 177.515 177.300 -0.125 0.000 1.216 93 P CA -0.338 62.702 63.100 -0.101 0.000 0.776 93 P CB 1.401 33.034 31.700 -0.112 0.000 0.881 94 L N 1.007 122.183 121.223 -0.078 0.000 2.616 94 L HA 0.220 4.564 4.340 0.007 0.000 0.229 94 L C 1.210 178.078 176.870 -0.004 0.000 1.110 94 L CA 0.272 55.094 54.840 -0.029 0.000 0.884 94 L CB -0.025 42.047 42.059 0.022 0.000 1.115 94 L HN 0.306 nan 8.230 nan 0.000 0.481 95 R N -0.095 120.331 120.500 -0.124 0.000 2.480 95 R HA 0.363 4.707 4.340 0.007 0.000 0.306 95 R C 0.800 176.878 176.300 -0.371 0.000 0.958 95 R CA -0.438 55.492 56.100 -0.284 0.000 0.861 95 R CB 2.347 32.474 30.300 -0.288 0.000 1.171 95 R HN -0.015 nan 8.270 nan 0.000 0.445 96 I N 1.017 121.288 120.570 -0.498 0.000 2.208 96 I HA -0.323 3.851 4.170 0.007 0.000 0.245 96 I C 2.071 177.758 176.117 -0.716 0.000 1.097 96 I CA 1.815 62.829 61.300 -0.477 0.000 1.363 96 I CB -0.144 37.550 38.000 -0.510 0.000 1.051 96 I HN 0.639 nan 8.210 nan 0.000 0.413 97 S N -0.254 114.846 115.700 -0.999 0.000 2.547 97 S HA -0.059 4.415 4.470 0.007 0.000 0.235 97 S C 1.491 175.735 174.600 -0.592 0.000 0.980 97 S CA 0.665 58.016 58.200 -1.415 0.000 0.941 97 S CB -0.159 62.438 63.200 -1.006 0.000 0.763 97 S HN 0.385 nan 8.310 nan 0.000 0.532 98 E N 0.710 120.701 120.200 -0.347 0.000 2.481 98 E HA 0.343 4.697 4.350 0.007 0.000 0.198 98 E C 0.065 176.637 176.600 -0.046 0.000 1.027 98 E CA -0.164 56.151 56.400 -0.143 0.000 0.900 98 E CB 0.091 29.719 29.700 -0.120 0.000 0.993 98 E HN 0.579 nan 8.360 nan 0.000 0.482 99 L N 2.043 123.258 121.223 -0.013 0.000 2.453 99 L HA 0.039 4.383 4.340 0.007 0.000 0.272 99 L C -1.197 175.773 176.870 0.166 0.000 1.182 99 L CA -1.246 53.655 54.840 0.101 0.000 0.858 99 L CB 0.241 42.439 42.059 0.230 0.000 1.120 99 L HN -0.154 nan 8.230 nan 0.000 0.474 100 P HA -0.247 nan 4.420 nan 0.000 0.216 100 P C 1.249 178.653 177.300 0.173 0.000 1.154 100 P CA 1.456 64.632 63.100 0.126 0.000 0.865 100 P CB 0.003 31.765 31.700 0.102 0.000 0.789 101 W N -0.542 120.789 121.300 0.052 0.000 2.358 101 W HA -0.163 4.487 4.660 -0.016 0.000 0.303 101 W C 2.132 178.707 176.519 0.094 0.000 1.208 101 W CA 0.919 58.293 57.345 0.049 0.000 1.274 101 W CB -1.109 28.369 29.460 0.030 0.000 1.138 101 W HN -0.143 nan 8.180 nan 0.000 0.515 102 F N 1.805 121.659 119.950 -0.159 0.000 2.102 102 F HA -0.147 4.396 4.527 0.026 0.000 0.298 102 F C 2.324 178.026 175.800 -0.164 0.000 1.105 102 F CA 2.531 60.316 58.000 -0.359 0.000 1.239 102 F CB -0.435 38.508 39.000 -0.095 0.000 0.991 102 F HN -0.245 nan 8.300 nan 0.000 0.474 103 K N -0.162 120.322 120.400 0.141 0.000 2.097 103 K HA -0.198 4.126 4.320 0.007 0.000 0.205 103 K C 2.273 178.833 176.600 -0.067 0.000 1.050 103 K CA 1.345 57.675 56.287 0.073 0.000 0.938 103 K CB -0.271 32.285 32.500 0.094 0.000 0.718 103 K HN 0.239 nan 8.250 nan 0.000 0.442 104 R N 1.393 121.823 120.500 -0.117 0.000 2.073 104 R HA -0.120 4.224 4.340 0.007 0.000 0.234 104 R C 1.773 177.908 176.300 -0.274 0.000 1.134 104 R CA 1.439 57.446 56.100 -0.156 0.000 0.952 104 R CB 0.137 30.368 30.300 -0.116 0.000 0.850 104 R HN -0.059 nan 8.270 nan 0.000 0.433 105 K N -0.439 119.669 120.400 -0.486 0.000 2.211 105 K HA -0.129 4.195 4.320 0.007 0.000 0.203 105 K C 1.535 177.707 176.600 -0.714 0.000 1.050 105 K CA 1.449 57.354 56.287 -0.637 0.000 0.945 105 K CB -0.164 31.767 32.500 -0.948 0.000 0.732 105 K HN 0.496 nan 8.250 nan 0.000 0.451 106 H N -0.702 118.096 119.070 -0.454 0.000 2.648 106 H HA 0.259 4.834 4.556 0.032 0.000 0.265 106 H C 1.716 176.928 175.328 -0.194 0.000 0.961 106 H CA 0.515 56.352 56.048 -0.353 0.000 1.185 106 H CB 0.411 29.886 29.762 -0.479 0.000 1.449 106 H HN 0.159 nan 8.280 nan 0.000 0.523 107 A N 0.771 123.537 122.820 -0.088 0.000 1.845 107 A HA -0.161 4.163 4.320 0.007 0.000 0.215 107 A C 1.413 178.971 177.584 -0.044 0.000 1.195 107 A CA 1.972 53.983 52.037 -0.044 0.000 0.616 107 A CB -0.224 18.749 19.000 -0.045 0.000 0.832 107 A HN 0.329 nan 8.150 nan 0.000 0.443 108 D N -0.637 119.725 120.400 -0.064 0.000 2.328 108 D HA 0.042 4.686 4.640 0.007 0.000 0.221 108 D C 0.862 177.127 176.300 -0.058 0.000 1.072 108 D CA 0.172 54.141 54.000 -0.051 0.000 0.850 108 D CB 0.151 40.921 40.800 -0.051 0.000 0.922 108 D HN 0.533 nan 8.370 nan 0.000 0.516 109 E N 0.191 120.346 120.200 -0.074 0.000 2.389 109 E HA 0.077 4.431 4.350 0.007 0.000 0.199 109 E C 0.537 177.107 176.600 -0.049 0.000 0.978 109 E CA 0.228 56.579 56.400 -0.081 0.000 0.912 109 E CB 1.464 31.076 29.700 -0.147 0.000 0.907 109 E HN 0.038 nan 8.360 nan 0.000 0.494 110 V N 3.204 123.103 119.914 -0.024 0.000 2.347 110 V HA 0.150 4.274 4.120 0.007 0.000 0.280 110 V C 0.385 176.476 176.094 -0.006 0.000 1.021 110 V CA -0.656 61.642 62.300 -0.003 0.000 0.847 110 V CB 1.246 33.087 31.823 0.030 0.000 0.990 110 V HN 0.111 nan 8.190 nan 0.000 0.444 111 S N 5.552 121.246 115.700 -0.009 0.000 2.617 111 S HA 0.423 4.897 4.470 0.007 0.000 0.269 111 S C -1.645 172.953 174.600 -0.003 0.000 1.292 111 S CA -1.172 57.024 58.200 -0.008 0.000 1.010 111 S CB 1.384 64.578 63.200 -0.010 0.000 0.944 111 S HN 0.468 nan 8.310 nan 0.000 0.536 112 P HA -0.120 nan 4.420 nan 0.000 0.216 112 P C 2.086 179.386 177.300 0.000 0.000 1.153 112 P CA 2.360 65.460 63.100 -0.000 0.000 0.858 112 P CB -0.287 31.413 31.700 -0.001 0.000 0.789 113 R N -0.315 120.184 120.500 -0.002 0.000 2.073 113 R HA -0.075 4.269 4.340 0.007 0.000 0.234 113 R C 2.234 178.533 176.300 -0.002 0.000 1.134 113 R CA 2.240 58.339 56.100 -0.002 0.000 0.952 113 R CB -2.191 28.107 30.300 -0.003 0.000 0.850 113 R HN 0.238 nan 8.270 nan 0.000 0.433 114 M N 0.029 119.626 119.600 -0.004 0.000 2.108 114 M HA -0.061 4.423 4.480 0.007 0.000 0.261 114 M C 2.441 178.742 176.300 0.001 0.000 1.066 114 M CA 1.682 56.978 55.300 -0.006 0.000 1.107 114 M CB -0.297 32.296 32.600 -0.012 0.000 1.356 114 M HN 0.344 nan 8.290 nan 0.000 0.406 115 L N 0.624 121.850 121.223 0.005 0.000 2.056 115 L HA -0.156 4.188 4.340 0.007 0.000 0.207 115 L C 2.234 179.110 176.870 0.009 0.000 1.078 115 L CA 1.945 56.791 54.840 0.010 0.000 0.749 115 L CB -0.755 41.310 42.059 0.010 0.000 0.901 115 L HN 0.327 nan 8.230 nan 0.000 0.433 116 E N 0.004 120.208 120.200 0.007 0.000 2.070 116 E HA -0.344 4.010 4.350 0.007 0.000 0.197 116 E C 2.160 178.765 176.600 0.009 0.000 1.004 116 E CA 1.891 58.295 56.400 0.007 0.000 0.805 116 E CB -0.127 29.576 29.700 0.005 0.000 0.744 116 E HN 0.689 nan 8.360 nan 0.000 0.451 117 K N 0.033 120.438 120.400 0.008 0.000 2.148 117 K HA -0.029 4.295 4.320 0.007 0.000 0.204 117 K C 1.965 178.574 176.600 0.016 0.000 1.050 117 K CA 1.374 57.667 56.287 0.010 0.000 0.942 117 K CB -0.209 32.294 32.500 0.006 0.000 0.724 117 K HN 0.108 nan 8.250 nan 0.000 0.446 118 A N 1.255 124.086 122.820 0.018 0.000 2.015 118 A HA -0.028 4.296 4.320 0.007 0.000 0.219 118 A C 1.130 178.734 177.584 0.032 0.000 1.163 118 A CA 1.434 53.489 52.037 0.030 0.000 0.646 118 A CB -0.352 18.669 19.000 0.035 0.000 0.806 118 A HN 0.535 nan 8.150 nan 0.000 0.448 119 R N -2.468 118.046 120.500 0.023 0.000 3.769 119 R HA -0.158 4.186 4.340 0.007 0.000 0.443 119 R C 0.222 176.532 176.300 0.015 0.000 0.647 119 R CA 1.211 57.323 56.100 0.020 0.000 1.563 119 R CB -2.391 27.924 30.300 0.024 0.000 2.174 119 R HN 0.786 nan 8.270 nan 0.000 0.403 120 S N -1.323 114.388 115.700 0.018 0.000 2.556 120 S HA 0.436 4.910 4.470 0.007 0.000 0.280 120 S C 0.393 175.000 174.600 0.011 0.000 1.141 120 S CA -0.772 57.429 58.200 0.000 0.000 0.883 120 S CB 1.522 64.716 63.200 -0.010 0.000 1.103 120 S HN 0.128 nan 8.310 nan 0.000 0.453 121 M N 2.429 122.023 119.600 -0.009 0.000 2.446 121 M HA 0.011 4.495 4.480 0.007 0.000 0.263 121 M C 1.852 178.143 176.300 -0.015 0.000 1.066 121 M CA 1.062 56.372 55.300 0.017 0.000 1.087 121 M CB -1.804 30.809 32.600 0.020 0.000 1.406 121 M HN 0.645 nan 8.290 nan 0.000 0.459 122 S N 1.131 116.783 115.700 -0.080 0.000 2.469 122 S HA -0.049 4.425 4.470 0.007 0.000 0.238 122 S C 0.842 175.531 174.600 0.148 0.000 0.998 122 S CA 0.629 58.797 58.200 -0.054 0.000 0.957 122 S CB -0.346 62.786 63.200 -0.113 0.000 0.764 122 S HN 0.477 nan 8.310 nan 0.000 0.514 123 N N 1.356 120.136 118.700 0.133 0.000 3.298 123 N HA 0.213 4.957 4.740 0.007 0.000 0.292 123 N C 0.532 176.171 175.510 0.215 0.000 1.271 123 N CA -0.171 52.977 53.050 0.164 0.000 1.184 123 N CB -0.328 38.223 38.487 0.107 0.000 1.452 123 N HN 0.299 nan 8.380 nan 0.000 0.534 124 C N -0.345 119.146 119.300 0.319 0.000 2.413 124 C HA -0.129 4.335 4.460 0.007 0.000 0.276 124 C C 2.592 177.820 174.990 0.397 0.000 1.248 124 C CA 0.768 60.062 59.018 0.460 0.000 1.742 124 C CB -1.062 27.041 27.740 0.605 0.000 2.017 124 C HN 0.645 nan 8.230 nan 0.000 0.481 125 A N 0.670 123.646 122.820 0.261 0.000 2.067 125 A HA 0.199 4.523 4.320 0.007 0.000 0.219 125 A C 2.321 179.977 177.584 0.120 0.000 1.158 125 A CA 1.638 53.776 52.037 0.169 0.000 0.661 125 A CB -0.659 18.404 19.000 0.105 0.000 0.801 125 A HN 0.611 nan 8.150 nan 0.000 0.452 126 A N -1.679 121.208 122.820 0.110 0.000 2.070 126 A HA -0.090 4.234 4.320 0.007 0.000 0.220 126 A C 1.944 179.548 177.584 0.033 0.000 1.159 126 A CA 1.712 53.788 52.037 0.064 0.000 0.656 126 A CB -0.697 18.338 19.000 0.058 0.000 0.800 126 A HN 0.601 nan 8.150 nan 0.000 0.453 127 C N -2.161 117.153 119.300 0.024 0.000 3.270 127 C HA 0.285 4.749 4.460 0.007 0.000 0.369 127 C C 0.432 175.314 174.990 -0.181 0.000 1.326 127 C CA -0.524 58.430 59.018 -0.107 0.000 1.846 127 C CB -0.489 27.128 27.740 -0.205 0.000 2.534 127 C HN 0.558 nan 8.230 nan 0.000 0.649 128 H N 1.573 120.701 119.070 0.097 0.000 2.725 128 H HA 0.173 4.727 4.556 -0.003 0.000 0.283 128 H C 1.191 176.509 175.328 -0.016 0.000 1.110 128 H CA 0.400 56.481 56.048 0.055 0.000 1.289 128 H CB 1.073 30.901 29.762 0.111 0.000 1.400 128 H HN 0.379 nan 8.280 nan 0.000 0.493 129 T N -0.411 114.184 114.554 0.068 0.000 2.803 129 T HA -0.128 4.226 4.350 0.007 0.000 0.269 129 T C 1.991 176.681 174.700 -0.016 0.000 1.052 129 T CA 1.188 63.302 62.100 0.023 0.000 1.136 129 T CB -0.161 68.713 68.868 0.011 0.000 0.864 129 T HN 0.555 nan 8.240 nan 0.000 0.467 130 G N 0.033 108.800 108.800 -0.055 0.000 3.262 130 G HA2 0.476 4.440 3.960 0.007 0.000 0.228 130 G HA3 0.476 4.440 3.960 0.007 0.000 0.228 130 G C 1.465 176.193 174.900 -0.287 0.000 1.197 130 G CA 0.341 45.363 45.100 -0.130 0.000 0.819 130 G HN 0.676 nan 8.290 nan 0.000 0.531 131 A N 1.109 123.747 122.820 -0.303 0.000 1.902 131 A HA -0.056 4.268 4.320 0.007 0.000 0.217 131 A C 1.988 179.425 177.584 -0.245 0.000 1.181 131 A CA 1.547 53.266 52.037 -0.530 0.000 0.623 131 A CB -0.253 18.697 19.000 -0.084 0.000 0.818 131 A HN 0.422 nan 8.150 nan 0.000 0.443 132 E N -1.128 119.017 120.200 -0.091 0.000 2.409 132 E HA -0.091 4.263 4.350 0.007 0.000 0.198 132 E C 1.920 178.500 176.600 -0.032 0.000 1.024 132 E CA 0.856 57.240 56.400 -0.027 0.000 0.861 132 E CB -0.162 29.532 29.700 -0.010 0.000 0.788 132 E HN 0.609 nan 8.360 nan 0.000 0.521 133 R N 0.073 120.527 120.500 -0.077 0.000 2.509 133 R HA 0.261 4.605 4.340 0.007 0.000 0.300 133 R C 1.295 177.562 176.300 -0.056 0.000 0.985 133 R CA 0.693 56.764 56.100 -0.049 0.000 1.092 133 R CB -0.195 30.077 30.300 -0.048 0.000 1.237 133 R HN 0.230 nan 8.270 nan 0.000 0.546 134 G N -2.609 106.124 108.800 -0.112 0.000 2.141 134 G HA2 0.153 4.117 3.960 0.007 0.000 0.242 134 G HA3 0.153 4.117 3.960 0.007 0.000 0.242 134 G C 0.360 175.181 174.900 -0.133 0.000 0.982 134 G CA 0.437 45.525 45.100 -0.021 0.000 0.662 134 G HN 1.560 nan 8.290 nan 0.000 0.527 135 L N -0.717 120.283 121.223 -0.373 0.000 2.265 135 L HA 0.958 5.302 4.340 0.007 0.000 0.289 135 L C 0.150 176.735 176.870 -0.475 0.000 1.033 135 L CA -1.008 53.688 54.840 -0.240 0.000 0.814 135 L CB 0.121 42.110 42.059 -0.116 0.000 1.203 135 L HN 0.258 nan 8.230 nan 0.000 0.423 136 F N 0.000 119.943 119.950 -0.012 0.000 2.286 136 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 136 F CA 0.000 57.922 58.000 -0.129 0.000 1.383 136 F CB 0.000 38.818 39.000 -0.303 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574