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 2qs7_1_C DATA FIRST_RESID 6 DATA SEQUENCE KKKLSIIVFS GTIDKLXPVG ILTSGAAASG YEVNLFFTFW GLQAITKRSL DATA SEQUENCE NSQQPPQIDK NYEQXGPIXX QKXQEXKYPX WHQLVQQAKE IGEVKVFACS DATA SEQUENCE TTXEFFGIKR EDLAEFVDDV VGVATFLDRA EGGTTLFI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.517 176.600 -0.138 0.000 0.988 6 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 6 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 7 K N 1.198 121.438 120.400 -0.265 0.000 2.350 7 K HA 0.545 4.863 4.320 -0.004 0.000 0.279 7 K C -0.003 176.449 176.600 -0.247 0.000 1.027 7 K CA -0.411 55.616 56.287 -0.433 0.000 0.969 7 K CB 1.454 33.293 32.500 -1.102 0.000 0.954 7 K HN 0.709 nan 8.250 nan 0.000 0.474 8 K N 1.335 121.745 120.400 0.017 0.000 2.498 8 K HA 0.557 4.874 4.320 -0.004 0.000 0.254 8 K C -1.883 174.876 176.600 0.264 0.000 0.933 8 K CA -0.892 55.492 56.287 0.160 0.000 0.806 8 K CB 1.362 33.891 32.500 0.047 0.000 1.301 8 K HN 0.358 nan 8.250 nan 0.000 0.432 9 L N 2.230 123.600 121.223 0.243 0.000 2.381 9 L HA 0.566 4.904 4.340 -0.004 0.000 0.274 9 L C -1.637 175.310 176.870 0.128 0.000 0.988 9 L CA 0.119 55.051 54.840 0.153 0.000 0.824 9 L CB 2.160 44.269 42.059 0.082 0.000 1.263 9 L HN 0.600 nan 8.230 nan 0.000 0.410 10 S N 5.869 121.638 115.700 0.115 0.000 2.500 10 S HA 0.770 5.238 4.470 -0.004 0.000 0.301 10 S C -0.683 174.056 174.600 0.233 0.000 1.092 10 S CA -0.434 57.875 58.200 0.182 0.000 1.030 10 S CB 1.386 64.600 63.200 0.023 0.000 1.031 10 S HN 0.519 nan 8.310 nan 0.000 0.483 11 I N 2.757 123.501 120.570 0.290 0.000 2.499 11 I HA 0.424 4.592 4.170 -0.004 0.000 0.288 11 I C -0.925 175.230 176.117 0.062 0.000 1.048 11 I CA -0.616 60.765 61.300 0.135 0.000 1.062 11 I CB 1.714 39.723 38.000 0.014 0.000 1.238 11 I HN 0.484 nan 8.210 nan 0.000 0.426 12 I N 6.598 127.184 120.570 0.027 0.000 2.291 12 I HA 0.158 4.326 4.170 -0.004 0.000 0.292 12 I C -0.136 175.796 176.117 -0.307 0.000 1.064 12 I CA -0.542 60.712 61.300 -0.077 0.000 1.269 12 I CB 1.070 39.143 38.000 0.121 0.000 1.418 12 I HN 0.244 nan 8.210 nan 0.000 0.485 13 V N 7.554 127.229 119.914 -0.399 0.000 2.267 13 V HA 0.009 4.127 4.120 -0.004 0.000 0.254 13 V C 0.622 176.549 176.094 -0.278 0.000 1.144 13 V CA -0.008 62.019 62.300 -0.454 0.000 0.992 13 V CB 0.001 31.303 31.823 -0.868 0.000 1.199 13 V HN 0.698 nan 8.190 nan 0.000 0.493 14 F N 2.929 122.610 119.950 -0.448 0.000 2.317 14 F HA 0.185 4.709 4.527 -0.004 0.000 0.293 14 F C 1.531 177.337 175.800 0.009 0.000 1.085 14 F CA 0.398 58.241 58.000 -0.263 0.000 1.390 14 F CB 0.502 39.177 39.000 -0.543 0.000 1.077 14 F HN 0.375 nan 8.300 nan 0.000 0.517 15 S N 0.062 115.754 115.700 -0.013 0.000 2.592 15 S HA 0.448 4.916 4.470 -0.004 0.000 0.271 15 S C 0.880 175.452 174.600 -0.047 0.000 1.326 15 S CA -0.025 58.184 58.200 0.015 0.000 1.024 15 S CB 1.093 64.343 63.200 0.084 0.000 0.921 15 S HN 0.429 nan 8.310 nan 0.000 0.527 16 G N 0.711 109.496 108.800 -0.026 0.000 3.528 16 G HA2 0.220 4.177 3.960 -0.004 0.000 0.266 16 G HA3 0.220 4.177 3.960 -0.004 0.000 0.266 16 G C 0.276 175.122 174.900 -0.091 0.000 1.004 16 G CA -0.316 44.756 45.100 -0.047 0.000 0.853 16 G HN 0.716 nan 8.290 nan 0.000 0.501 17 T N -1.162 113.336 114.554 -0.093 0.000 2.913 17 T HA 0.370 4.718 4.350 -0.004 0.000 0.287 17 T C 1.418 176.063 174.700 -0.091 0.000 1.008 17 T CA -0.605 61.452 62.100 -0.073 0.000 1.067 17 T CB 2.242 71.086 68.868 -0.041 0.000 0.996 17 T HN -0.100 nan 8.240 nan 0.000 0.513 18 I N 1.570 122.113 120.570 -0.046 0.000 2.286 18 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 18 I C 2.103 178.192 176.117 -0.047 0.000 1.115 18 I CA 1.547 62.827 61.300 -0.033 0.000 1.392 18 I CB -0.598 37.431 38.000 0.048 0.000 1.065 18 I HN 0.877 nan 8.210 nan 0.000 0.418 19 D N 0.040 120.421 120.400 -0.032 0.000 2.264 19 D HA -0.227 4.411 4.640 -0.004 0.000 0.208 19 D C 1.704 177.969 176.300 -0.059 0.000 0.966 19 D CA 1.117 55.092 54.000 -0.041 0.000 0.864 19 D CB -0.330 40.452 40.800 -0.030 0.000 0.933 19 D HN 0.421 nan 8.370 nan 0.000 0.499 20 K N -0.200 120.156 120.400 -0.073 0.000 2.308 20 K HA 0.186 4.504 4.320 -0.004 0.000 0.197 20 K C 1.292 177.798 176.600 -0.157 0.000 1.049 20 K CA -0.155 56.081 56.287 -0.085 0.000 0.991 20 K CB 0.651 33.120 32.500 -0.052 0.000 0.836 20 K HN 0.131 nan 8.250 nan 0.000 0.500 24 V N 0.888 120.818 119.914 0.026 0.000 2.287 24 V HA -0.137 3.981 4.120 -0.004 0.000 0.248 24 V C 2.358 178.552 176.094 0.165 0.000 1.053 24 V CA 2.720 65.053 62.300 0.055 0.000 1.027 24 V CB -1.260 30.563 31.823 0.000 0.000 0.646 24 V HN 0.432 nan 8.190 nan 0.000 0.447 25 G N -0.343 108.613 108.800 0.260 0.000 2.418 25 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.217 25 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.217 25 G C 1.569 176.589 174.900 0.199 0.000 1.158 25 G CA 0.997 46.278 45.100 0.301 0.000 0.771 25 G HN 0.495 nan 8.290 nan 0.000 0.545 26 I N 0.184 120.858 120.570 0.173 0.000 2.252 26 I HA -0.093 4.074 4.170 -0.004 0.000 0.245 26 I C 2.707 178.874 176.117 0.083 0.000 1.102 26 I CA 0.589 61.973 61.300 0.141 0.000 1.385 26 I CB -0.216 37.858 38.000 0.122 0.000 1.064 26 I HN 0.118 nan 8.210 nan 0.000 0.414 27 L N 0.040 121.299 121.223 0.060 0.000 2.046 27 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 27 L C 2.667 179.550 176.870 0.022 0.000 1.077 27 L CA 1.595 56.445 54.840 0.018 0.000 0.747 27 L CB -0.818 41.244 42.059 0.006 0.000 0.896 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 T N -1.446 113.151 114.554 0.071 0.000 2.708 28 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 28 T C 2.141 176.887 174.700 0.076 0.000 1.037 28 T CA 1.767 63.919 62.100 0.088 0.000 1.146 28 T CB -0.211 68.742 68.868 0.142 0.000 0.865 28 T HN 0.287 nan 8.240 nan 0.000 0.435 29 S N 0.481 116.230 115.700 0.083 0.000 2.356 29 S HA -0.059 4.409 4.470 -0.004 0.000 0.223 29 S C 2.386 177.014 174.600 0.046 0.000 1.032 29 S CA 1.769 60.008 58.200 0.066 0.000 1.005 29 S CB -0.912 62.329 63.200 0.067 0.000 0.867 29 S HN 0.585 nan 8.310 nan 0.000 0.449 30 G N 0.647 109.467 108.800 0.033 0.000 2.418 30 G HA2 0.004 3.961 3.960 -0.004 0.000 0.217 30 G HA3 0.004 3.961 3.960 -0.004 0.000 0.217 30 G C 1.687 176.579 174.900 -0.014 0.000 1.158 30 G CA 0.963 46.070 45.100 0.011 0.000 0.771 30 G HN 0.693 nan 8.290 nan 0.000 0.545 31 A N 1.305 124.087 122.820 -0.062 0.000 1.877 31 A HA 0.246 4.564 4.320 -0.004 0.000 0.216 31 A C 2.849 180.487 177.584 0.090 0.000 1.186 31 A CA 2.395 54.353 52.037 -0.133 0.000 0.620 31 A CB -0.945 17.938 19.000 -0.194 0.000 0.822 31 A HN 0.822 nan 8.150 nan 0.000 0.443 32 A N -0.158 122.716 122.820 0.090 0.000 1.908 32 A HA 0.113 4.430 4.320 -0.004 0.000 0.218 32 A C 2.491 180.136 177.584 0.102 0.000 1.181 32 A CA 2.256 54.360 52.037 0.111 0.000 0.627 32 A CB -1.037 18.016 19.000 0.087 0.000 0.818 32 A HN 1.140 nan 8.150 nan 0.000 0.445 33 A N -0.985 121.882 122.820 0.079 0.000 2.019 33 A HA -0.006 4.312 4.320 -0.004 0.000 0.219 33 A C 2.176 179.813 177.584 0.089 0.000 1.164 33 A CA 1.780 53.857 52.037 0.067 0.000 0.644 33 A CB -0.549 18.479 19.000 0.047 0.000 0.805 33 A HN 0.410 nan 8.150 nan 0.000 0.449 34 S N -1.527 114.253 115.700 0.133 0.000 2.631 34 S HA 0.362 4.829 4.470 -0.004 0.000 0.217 34 S C 1.293 176.022 174.600 0.214 0.000 0.958 34 S CA 0.751 59.062 58.200 0.185 0.000 0.920 34 S CB -0.032 63.317 63.200 0.248 0.000 0.776 34 S HN 1.558 nan 8.310 nan 0.000 0.517 35 G N 0.542 109.447 108.800 0.175 0.000 2.141 35 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.242 35 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.242 35 G C -0.164 174.784 174.900 0.080 0.000 0.982 35 G CA -0.362 44.797 45.100 0.098 0.000 0.662 35 G HN 0.470 nan 8.290 nan 0.000 0.527 36 Y N 0.829 121.147 120.300 0.029 0.000 2.304 36 Y HA 0.469 5.018 4.550 -0.001 0.000 0.327 36 Y C 0.944 176.866 175.900 0.036 0.000 1.209 36 Y CA -0.370 57.749 58.100 0.031 0.000 1.299 36 Y CB 0.798 39.280 38.460 0.036 0.000 1.249 36 Y HN 0.292 nan 8.280 nan 0.000 0.519 37 E N 2.212 122.504 120.200 0.154 0.000 2.289 37 E HA 0.448 4.796 4.350 -0.004 0.000 0.278 37 E C -1.598 175.104 176.600 0.169 0.000 1.032 37 E CA -0.359 56.115 56.400 0.123 0.000 0.854 37 E CB 0.698 30.440 29.700 0.070 0.000 1.046 37 E HN 0.426 nan 8.360 nan 0.000 0.409 38 V N 4.972 124.979 119.914 0.156 0.000 2.540 38 V HA 0.363 4.481 4.120 -0.004 0.000 0.302 38 V C -0.456 175.756 176.094 0.196 0.000 1.035 38 V CA -1.052 61.347 62.300 0.165 0.000 0.873 38 V CB 1.904 33.814 31.823 0.145 0.000 0.992 38 V HN 0.684 nan 8.190 nan 0.000 0.428 39 N N 4.557 123.405 118.700 0.246 0.000 2.354 39 N HA 0.638 5.376 4.740 -0.004 0.000 0.287 39 N C -1.308 174.525 175.510 0.538 0.000 1.016 39 N CA -0.384 52.921 53.050 0.425 0.000 0.871 39 N CB 2.676 41.338 38.487 0.291 0.000 1.299 39 N HN 0.513 nan 8.380 nan 0.000 0.482 40 L N 1.939 123.477 121.223 0.525 0.000 2.341 40 L HA 0.533 4.871 4.340 -0.004 0.000 0.278 40 L C -0.903 176.110 176.870 0.239 0.000 1.005 40 L CA -0.895 54.100 54.840 0.258 0.000 0.818 40 L CB 1.581 43.718 42.059 0.131 0.000 1.259 40 L HN 0.401 nan 8.230 nan 0.000 0.418 41 F N 3.733 123.403 119.950 -0.466 0.000 2.430 41 F HA 0.504 5.029 4.527 -0.003 0.000 0.362 41 F C -0.878 174.683 175.800 -0.398 0.000 1.103 41 F CA -0.802 56.816 58.000 -0.636 0.000 1.045 41 F CB 0.676 38.651 39.000 -1.708 0.000 1.276 41 F HN 0.118 nan 8.300 nan 0.000 0.444 42 F N 4.007 123.687 119.950 -0.451 0.000 2.424 42 F HA 0.460 4.985 4.527 -0.004 0.000 0.356 42 F C 0.718 176.200 175.800 -0.530 0.000 1.110 42 F CA -0.099 57.689 58.000 -0.353 0.000 1.161 42 F CB 1.332 40.232 39.000 -0.167 0.000 1.115 42 F HN 0.373 nan 8.300 nan 0.000 0.507 43 T N 3.023 117.458 114.554 -0.199 0.000 2.906 43 T HA 0.573 4.921 4.350 -0.004 0.000 0.295 43 T C 0.225 174.958 174.700 0.055 0.000 1.075 43 T CA -0.267 61.764 62.100 -0.114 0.000 1.005 43 T CB 0.446 69.350 68.868 0.060 0.000 1.136 43 T HN 0.424 nan 8.240 nan 0.000 0.498 44 F N 0.129 119.972 119.950 -0.179 0.000 2.797 44 F HA -0.337 4.187 4.527 -0.004 0.000 0.230 44 F C 1.514 177.021 175.800 -0.488 0.000 1.480 44 F CA 2.514 60.287 58.000 -0.378 0.000 1.923 44 F CB -1.117 37.473 39.000 -0.685 0.000 0.481 44 F HN 0.788 nan 8.300 nan 0.000 0.259 45 W N 0.113 121.331 121.300 -0.136 0.000 2.467 45 W HA 0.168 4.825 4.660 -0.004 0.000 0.275 45 W C 2.302 178.715 176.519 -0.176 0.000 1.239 45 W CA 0.723 57.926 57.345 -0.237 0.000 1.266 45 W CB -1.072 28.204 29.460 -0.306 0.000 1.112 45 W HN 0.465 nan 8.180 nan 0.000 0.576 46 G N 0.868 109.682 108.800 0.023 0.000 2.422 46 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.218 46 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.218 46 G C 1.416 176.446 174.900 0.216 0.000 1.140 46 G CA 0.907 46.081 45.100 0.124 0.000 0.775 46 G HN 0.196 nan 8.290 nan 0.000 0.545 47 L N 0.264 121.535 121.223 0.081 0.000 2.056 47 L HA 0.038 4.376 4.340 -0.004 0.000 0.207 47 L C 2.749 179.601 176.870 -0.031 0.000 1.078 47 L CA 2.121 56.970 54.840 0.016 0.000 0.749 47 L CB -0.559 41.461 42.059 -0.064 0.000 0.901 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 Q N -0.238 119.518 119.800 -0.074 0.000 2.096 48 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 48 Q C 2.144 178.138 176.000 -0.010 0.000 0.982 48 Q CA 2.052 57.797 55.803 -0.098 0.000 0.850 48 Q CB -0.424 28.230 28.738 -0.139 0.000 0.901 48 Q HN 0.639 nan 8.270 nan 0.000 0.422 49 A N 0.147 123.002 122.820 0.057 0.000 2.067 49 A HA -0.065 4.252 4.320 -0.004 0.000 0.219 49 A C 1.681 179.382 177.584 0.195 0.000 1.158 49 A CA 1.263 53.390 52.037 0.150 0.000 0.661 49 A CB -0.767 18.331 19.000 0.164 0.000 0.801 49 A HN 0.596 nan 8.150 nan 0.000 0.452 50 I N -2.038 118.573 120.570 0.069 0.000 3.904 50 I HA 0.179 4.347 4.170 -0.004 0.000 0.333 50 I C 0.548 176.628 176.117 -0.062 0.000 1.361 50 I CA 0.075 61.365 61.300 -0.016 0.000 1.116 50 I CB -0.377 37.517 38.000 -0.177 0.000 1.028 50 I HN 0.099 nan 8.210 nan 0.000 0.398 51 T N -1.985 112.537 114.554 -0.052 0.000 2.910 51 T HA 0.313 4.661 4.350 -0.004 0.000 0.293 51 T C 0.833 175.478 174.700 -0.092 0.000 1.015 51 T CA -0.568 61.494 62.100 -0.063 0.000 1.094 51 T CB 1.805 70.642 68.868 -0.051 0.000 0.968 51 T HN 0.252 nan 8.240 nan 0.000 0.521 52 K N 1.304 121.646 120.400 -0.097 0.000 2.074 52 K HA -0.187 4.130 4.320 -0.004 0.000 0.209 52 K C 3.079 179.618 176.600 -0.101 0.000 1.048 52 K CA 1.731 57.947 56.287 -0.119 0.000 0.926 52 K CB -0.492 31.950 32.500 -0.097 0.000 0.713 52 K HN 0.723 nan 8.250 nan 0.000 0.444 53 R N 0.995 121.453 120.500 -0.070 0.000 2.083 53 R HA -0.128 4.210 4.340 -0.004 0.000 0.237 53 R C 2.477 178.744 176.300 -0.055 0.000 1.137 53 R CA 2.264 58.331 56.100 -0.055 0.000 0.951 53 R CB -1.887 28.390 30.300 -0.038 0.000 0.851 53 R HN 0.496 nan 8.270 nan 0.000 0.434 54 S N 0.920 116.589 115.700 -0.051 0.000 2.368 54 S HA 0.120 4.588 4.470 -0.004 0.000 0.224 54 S C 2.272 176.843 174.600 -0.048 0.000 1.029 54 S CA 1.373 59.554 58.200 -0.030 0.000 0.988 54 S CB -0.187 63.011 63.200 -0.003 0.000 0.838 54 S HN 0.434 nan 8.310 nan 0.000 0.462 55 L N 0.880 122.035 121.223 -0.114 0.000 2.141 55 L HA -0.098 4.240 4.340 -0.004 0.000 0.209 55 L C 1.535 178.289 176.870 -0.194 0.000 1.094 55 L CA 0.811 55.514 54.840 -0.227 0.000 0.763 55 L CB -0.401 41.419 42.059 -0.399 0.000 0.908 55 L HN 0.328 nan 8.230 nan 0.000 0.437 56 N N -0.849 117.768 118.700 -0.139 0.000 2.412 56 N HA -0.030 4.708 4.740 -0.004 0.000 0.184 56 N C 0.733 176.205 175.510 -0.062 0.000 1.101 56 N CA 0.145 53.133 53.050 -0.103 0.000 0.881 56 N CB 0.037 38.469 38.487 -0.091 0.000 0.969 56 N HN 0.037 nan 8.380 nan 0.000 0.459 57 S N 0.378 116.049 115.700 -0.048 0.000 2.558 57 S HA 0.123 4.590 4.470 -0.004 0.000 0.288 57 S C 1.368 175.959 174.600 -0.016 0.000 1.318 57 S CA 0.364 58.548 58.200 -0.026 0.000 1.056 57 S CB 0.836 64.027 63.200 -0.015 0.000 0.853 57 S HN 0.485 nan 8.310 nan 0.000 0.505 58 Q N 2.155 121.947 119.800 -0.012 0.000 2.424 58 Q HA 0.232 4.570 4.340 -0.004 0.000 0.204 58 Q C 1.257 177.258 176.000 0.002 0.000 0.933 58 Q CA 1.199 56.998 55.803 -0.006 0.000 0.929 58 Q CB -1.406 27.328 28.738 -0.008 0.000 1.037 58 Q HN 1.135 nan 8.270 nan 0.000 0.511 59 Q N 2.308 122.109 119.800 0.002 0.000 2.337 59 Q HA 0.438 4.775 4.340 -0.004 0.000 0.270 59 Q C -2.035 173.974 176.000 0.014 0.000 1.002 59 Q CA -1.262 54.543 55.803 0.005 0.000 0.888 59 Q CB -0.818 27.920 28.738 0.000 0.000 1.222 59 Q HN 0.595 nan 8.270 nan 0.000 0.400 60 P HA 0.177 nan 4.420 nan 0.000 0.267 60 P C -2.253 175.065 177.300 0.029 0.000 1.205 60 P CA -0.832 62.282 63.100 0.023 0.000 0.765 60 P CB -0.152 31.558 31.700 0.016 0.000 0.828 61 P HA 0.080 nan 4.420 nan 0.000 0.266 61 P C -0.119 177.200 177.300 0.031 0.000 1.186 61 P CA 0.398 63.533 63.100 0.059 0.000 0.767 61 P CB 0.082 31.838 31.700 0.094 0.000 0.820 62 Q N 2.858 122.667 119.800 0.016 0.000 2.303 62 Q HA 0.412 4.750 4.340 -0.004 0.000 0.257 62 Q C 0.003 176.001 176.000 -0.004 0.000 0.941 62 Q CA -0.587 55.212 55.803 -0.008 0.000 0.931 62 Q CB 0.528 29.243 28.738 -0.038 0.000 1.215 62 Q HN 0.407 nan 8.270 nan 0.000 0.437 63 I N 1.855 122.429 120.570 0.006 0.000 2.612 63 I HA 0.160 4.328 4.170 -0.004 0.000 0.295 63 I C 0.472 176.604 176.117 0.025 0.000 1.011 63 I CA -0.502 60.813 61.300 0.025 0.000 1.326 63 I CB 1.779 39.804 38.000 0.043 0.000 1.427 63 I HN 0.818 nan 8.210 nan 0.000 0.537 64 D N 4.812 125.251 120.400 0.065 0.000 2.531 64 D HA -0.073 4.565 4.640 -0.004 0.000 0.239 64 D C 1.030 177.343 176.300 0.020 0.000 1.144 64 D CA 0.440 54.479 54.000 0.064 0.000 0.869 64 D CB 0.813 41.731 40.800 0.195 0.000 1.160 64 D HN 0.408 nan 8.370 nan 0.000 0.484 65 K N 2.859 123.234 120.400 -0.041 0.000 2.286 65 K HA -0.153 4.165 4.320 -0.004 0.000 0.203 65 K C 1.400 177.922 176.600 -0.129 0.000 1.045 65 K CA 0.688 56.935 56.287 -0.066 0.000 0.935 65 K CB 0.131 32.589 32.500 -0.069 0.000 0.737 65 K HN 0.422 nan 8.250 nan 0.000 0.460 66 N N 0.016 118.569 118.700 -0.245 0.000 2.381 66 N HA -0.128 4.609 4.740 -0.004 0.000 0.182 66 N C 0.208 175.325 175.510 -0.654 0.000 1.025 66 N CA 1.164 53.903 53.050 -0.520 0.000 0.888 66 N CB 0.168 38.150 38.487 -0.842 0.000 0.965 66 N HN 0.311 nan 8.380 nan 0.000 0.438 67 Y N -0.083 120.210 120.300 -0.012 0.000 2.698 67 Y HA 0.331 4.879 4.550 -0.004 0.000 0.261 67 Y C 1.273 177.165 175.900 -0.013 0.000 1.104 67 Y CA -0.668 57.426 58.100 -0.011 0.000 1.145 67 Y CB -0.049 38.404 38.460 -0.011 0.000 1.191 67 Y HN -0.106 nan 8.280 nan 0.000 0.564 68 E N 1.144 121.380 120.200 0.060 0.000 2.070 68 E HA -0.260 4.087 4.350 -0.004 0.000 0.197 68 E C 1.837 178.462 176.600 0.042 0.000 1.004 68 E CA 1.447 57.870 56.400 0.039 0.000 0.805 68 E CB 0.039 29.741 29.700 0.005 0.000 0.744 68 E HN 0.663 nan 8.360 nan 0.000 0.451 72 P HA 0.083 nan 4.420 nan 0.000 0.215 72 P C 1.353 178.656 177.300 0.005 0.000 1.153 72 P CA 0.423 63.529 63.100 0.010 0.000 0.853 72 P CB 0.127 31.833 31.700 0.010 0.000 0.788 83 Y N 3.056 123.351 120.300 -0.008 0.000 2.442 83 Y HA 0.119 4.667 4.550 -0.004 0.000 0.330 83 Y C -1.537 174.350 175.900 -0.022 0.000 1.129 83 Y CA -0.922 57.173 58.100 -0.008 0.000 1.365 83 Y CB 0.401 38.862 38.460 0.002 0.000 1.233 83 Y HN 0.154 nan 8.280 nan 0.000 0.529 87 H N 1.392 119.831 119.070 -1.052 0.000 2.423 87 H HA 0.167 4.721 4.556 -0.004 0.000 0.297 87 H C 1.844 176.964 175.328 -0.346 0.000 1.075 87 H CA 2.294 57.793 56.048 -0.915 0.000 1.342 87 H CB -0.759 28.191 29.762 -1.352 0.000 1.395 87 H HN 0.255 nan 8.280 nan 0.000 0.530 88 Q N 0.544 119.984 119.800 -0.599 0.000 2.119 88 Q HA -0.009 4.329 4.340 -0.004 0.000 0.201 88 Q C 2.283 178.215 176.000 -0.113 0.000 0.972 88 Q CA 1.273 56.908 55.803 -0.279 0.000 0.847 88 Q CB 0.015 28.558 28.738 -0.326 0.000 0.903 88 Q HN 0.480 nan 8.270 nan 0.000 0.433 89 L N -0.093 121.082 121.223 -0.081 0.000 2.083 89 L HA -0.183 4.154 4.340 -0.004 0.000 0.209 89 L C 2.295 179.220 176.870 0.092 0.000 1.083 89 L CA 0.743 55.595 54.840 0.020 0.000 0.752 89 L CB -0.393 41.717 42.059 0.085 0.000 0.899 89 L HN 0.104 nan 8.230 nan 0.000 0.433 90 V N -0.554 119.458 119.914 0.164 0.000 2.307 90 V HA -0.297 3.821 4.120 -0.004 0.000 0.245 90 V C 2.419 178.640 176.094 0.211 0.000 1.045 90 V CA 1.868 64.314 62.300 0.243 0.000 1.024 90 V CB -0.401 31.674 31.823 0.420 0.000 0.651 90 V HN 0.439 nan 8.190 nan 0.000 0.449 91 Q N 0.040 119.967 119.800 0.212 0.000 2.079 91 Q HA -0.219 4.119 4.340 -0.004 0.000 0.200 91 Q C 2.216 178.269 176.000 0.089 0.000 0.974 91 Q CA 1.831 57.743 55.803 0.181 0.000 0.840 91 Q CB -0.286 28.520 28.738 0.114 0.000 0.898 91 Q HN 0.678 nan 8.270 nan 0.000 0.430 92 Q N -0.726 119.103 119.800 0.049 0.000 2.124 92 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 92 Q C 2.029 178.054 176.000 0.040 0.000 0.977 92 Q CA 1.302 57.120 55.803 0.025 0.000 0.850 92 Q CB -0.246 28.489 28.738 -0.005 0.000 0.901 92 Q HN 0.521 nan 8.270 nan 0.000 0.429 93 A N 1.484 124.341 122.820 0.061 0.000 1.902 93 A HA -0.217 4.100 4.320 -0.004 0.000 0.217 93 A C 1.877 179.500 177.584 0.065 0.000 1.181 93 A CA 1.448 53.525 52.037 0.067 0.000 0.623 93 A CB -0.286 18.767 19.000 0.088 0.000 0.818 93 A HN 0.187 nan 8.150 nan 0.000 0.443 94 K N -0.241 120.201 120.400 0.071 0.000 2.103 94 K HA -0.174 4.144 4.320 -0.004 0.000 0.207 94 K C 1.880 178.506 176.600 0.044 0.000 1.048 94 K CA 1.671 57.991 56.287 0.056 0.000 0.930 94 K CB -0.177 32.358 32.500 0.058 0.000 0.716 94 K HN 0.661 nan 8.250 nan 0.000 0.444 95 E N 0.350 120.574 120.200 0.041 0.000 2.107 95 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 95 E C 1.866 178.482 176.600 0.027 0.000 0.982 95 E CA 0.779 57.197 56.400 0.029 0.000 0.809 95 E CB 0.014 29.727 29.700 0.023 0.000 0.756 95 E HN 0.139 nan 8.360 nan 0.000 0.459 96 I N 0.225 120.814 120.570 0.031 0.000 2.333 96 I HA -0.028 4.139 4.170 -0.004 0.000 0.246 96 I C 1.362 177.502 176.117 0.038 0.000 1.106 96 I CA 1.031 62.350 61.300 0.031 0.000 1.411 96 I CB -0.189 37.830 38.000 0.032 0.000 1.082 96 I HN 0.037 nan 8.210 nan 0.000 0.420 97 G N -1.206 107.622 108.800 0.047 0.000 3.243 97 G HA2 0.431 4.389 3.960 -0.004 0.000 0.248 97 G HA3 0.431 4.389 3.960 -0.004 0.000 0.248 97 G C -1.027 173.904 174.900 0.053 0.000 1.267 97 G CA -0.250 44.882 45.100 0.054 0.000 0.906 97 G HN -0.007 nan 8.290 nan 0.000 0.592 98 E N 0.172 120.409 120.200 0.062 0.000 2.042 98 E HA 0.493 4.841 4.350 -0.004 0.000 0.260 98 E C -1.011 175.635 176.600 0.077 0.000 0.975 98 E CA -0.339 56.097 56.400 0.061 0.000 0.799 98 E CB 0.617 30.350 29.700 0.056 0.000 1.131 98 E HN 0.214 nan 8.360 nan 0.000 0.423 99 V N 5.301 125.253 119.914 0.064 0.000 2.487 99 V HA 0.486 4.604 4.120 -0.004 0.000 0.298 99 V C -0.341 175.768 176.094 0.026 0.000 1.028 99 V CA -0.950 61.393 62.300 0.071 0.000 0.860 99 V CB 1.810 33.676 31.823 0.071 0.000 0.991 99 V HN 0.431 nan 8.190 nan 0.000 0.427 100 K N 3.484 123.909 120.400 0.042 0.000 2.345 100 K HA 0.678 4.996 4.320 -0.004 0.000 0.255 100 K C -1.221 175.275 176.600 -0.173 0.000 0.934 100 K CA -0.644 55.572 56.287 -0.118 0.000 0.801 100 K CB 2.664 35.124 32.500 -0.067 0.000 1.137 100 K HN 0.405 nan 8.250 nan 0.000 0.424 101 V N 4.523 124.195 119.914 -0.403 0.000 2.384 101 V HA 0.461 4.578 4.120 -0.004 0.000 0.287 101 V C -0.747 175.090 176.094 -0.429 0.000 1.020 101 V CA -0.719 61.416 62.300 -0.275 0.000 0.850 101 V CB 0.413 31.947 31.823 -0.482 0.000 0.987 101 V HN 0.508 nan 8.190 nan 0.000 0.436 102 F N 2.616 122.680 119.950 0.191 0.000 2.508 102 F HA 0.813 5.338 4.527 -0.004 0.000 0.325 102 F C 0.479 176.323 175.800 0.073 0.000 1.090 102 F CA -0.689 57.425 58.000 0.190 0.000 0.945 102 F CB 1.869 41.104 39.000 0.391 0.000 1.156 102 F HN 0.517 nan 8.300 nan 0.000 0.463 103 A N 1.206 124.128 122.820 0.170 0.000 2.317 103 A HA 0.498 4.816 4.320 -0.004 0.000 0.327 103 A C -0.815 176.679 177.584 -0.149 0.000 1.178 103 A CA -0.681 51.328 52.037 -0.046 0.000 0.817 103 A CB 0.806 19.793 19.000 -0.022 0.000 1.189 103 A HN 0.971 nan 8.150 nan 0.000 0.489 104 C N 3.380 122.396 119.300 -0.473 0.000 2.624 104 C HA 0.334 4.792 4.460 -0.004 0.000 0.397 104 C C 1.999 176.911 174.990 -0.130 0.000 1.331 104 C CA 0.276 59.064 59.018 -0.385 0.000 1.716 104 C CB -1.392 26.027 27.740 -0.536 0.000 2.452 104 C HN 1.052 nan 8.230 nan 0.000 0.586 105 S N 3.786 119.486 115.700 -0.001 0.000 2.382 105 S HA -0.150 4.318 4.470 -0.004 0.000 0.228 105 S C 1.529 176.049 174.600 -0.134 0.000 1.027 105 S CA 1.982 60.161 58.200 -0.034 0.000 0.991 105 S CB -0.625 62.588 63.200 0.022 0.000 0.823 105 S HN 0.857 nan 8.310 nan 0.000 0.469 106 T N 2.633 117.071 114.554 -0.194 0.000 2.737 106 T HA -0.024 4.324 4.350 -0.004 0.000 0.265 106 T C 1.419 175.636 174.700 -0.805 0.000 1.038 106 T CA 1.587 63.426 62.100 -0.436 0.000 1.144 106 T CB -0.966 67.647 68.868 -0.426 0.000 0.866 106 T HN 0.872 nan 8.240 nan 0.000 0.434 110 F N 0.769 120.548 119.950 -0.286 0.000 2.126 110 F HA -0.066 4.459 4.527 -0.003 0.000 0.299 110 F C 2.026 177.521 175.800 -0.508 0.000 1.096 110 F CA 1.151 58.862 58.000 -0.482 0.000 1.255 110 F CB -0.575 37.917 39.000 -0.846 0.000 0.997 110 F HN 0.007 nan 8.300 nan 0.000 0.479 111 F N -0.516 119.465 119.950 0.052 0.000 2.664 111 F HA 0.389 4.913 4.527 -0.004 0.000 0.303 111 F C 1.761 177.564 175.800 0.005 0.000 1.092 111 F CA 0.071 58.074 58.000 0.005 0.000 1.305 111 F CB -0.609 38.363 39.000 -0.046 0.000 1.054 111 F HN 0.049 nan 8.300 nan 0.000 0.565 112 G N 1.784 110.662 108.800 0.130 0.000 2.305 112 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.287 112 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.287 112 G C 0.158 175.102 174.900 0.073 0.000 1.036 112 G CA -0.010 45.140 45.100 0.083 0.000 0.887 112 G HN 0.360 nan 8.290 nan 0.000 0.505 113 I N 0.210 120.823 120.570 0.073 0.000 2.396 113 I HA 0.317 4.485 4.170 -0.004 0.000 0.292 113 I C 0.663 176.791 176.117 0.019 0.000 0.999 113 I CA -0.667 60.658 61.300 0.041 0.000 1.310 113 I CB 1.319 39.339 38.000 0.034 0.000 1.404 113 I HN 0.043 nan 8.210 nan 0.000 0.496 114 K N 3.635 124.042 120.400 0.011 0.000 2.166 114 K HA 0.353 4.670 4.320 -0.004 0.000 0.245 114 K C 0.533 177.134 176.600 0.002 0.000 0.967 114 K CA -0.948 55.343 56.287 0.007 0.000 0.863 114 K CB 1.835 34.340 32.500 0.008 0.000 1.107 114 K HN 0.586 nan 8.250 nan 0.000 0.436 115 R N 1.399 121.902 120.500 0.004 0.000 2.117 115 R HA -0.172 4.165 4.340 -0.004 0.000 0.243 115 R C 1.418 177.717 176.300 -0.002 0.000 1.143 115 R CA 2.174 58.276 56.100 0.003 0.000 0.968 115 R CB -0.542 29.764 30.300 0.010 0.000 0.863 115 R HN 0.776 nan 8.270 nan 0.000 0.444 116 E N 0.141 120.340 120.200 -0.003 0.000 2.268 116 E HA -0.117 4.231 4.350 -0.004 0.000 0.195 116 E C 1.061 177.651 176.600 -0.016 0.000 0.995 116 E CA 1.331 57.726 56.400 -0.008 0.000 0.836 116 E CB -0.076 29.620 29.700 -0.007 0.000 0.763 116 E HN 0.436 nan 8.360 nan 0.000 0.491 117 D N 0.018 120.409 120.400 -0.015 0.000 2.347 117 D HA 0.022 4.659 4.640 -0.004 0.000 0.213 117 D C 0.285 176.565 176.300 -0.033 0.000 0.985 117 D CA 0.339 54.326 54.000 -0.023 0.000 0.879 117 D CB 0.138 40.929 40.800 -0.015 0.000 0.919 117 D HN 0.188 nan 8.370 nan 0.000 0.526 118 L N 0.686 121.894 121.223 -0.026 0.000 2.399 118 L HA 0.409 4.747 4.340 -0.004 0.000 0.266 118 L C 0.767 177.620 176.870 -0.028 0.000 1.114 118 L CA -1.050 53.774 54.840 -0.026 0.000 0.804 118 L CB 0.887 42.938 42.059 -0.013 0.000 1.146 118 L HN -0.140 nan 8.230 nan 0.000 0.451 119 A N 1.103 123.903 122.820 -0.034 0.000 2.555 119 A HA -0.004 4.314 4.320 -0.004 0.000 0.233 119 A C 1.149 178.761 177.584 0.046 0.000 1.060 119 A CA 0.072 52.061 52.037 -0.080 0.000 0.759 119 A CB 0.409 19.253 19.000 -0.260 0.000 0.995 119 A HN 0.792 nan 8.150 nan 0.000 0.506 120 E N 1.052 121.242 120.200 -0.016 0.000 2.265 120 E HA -0.145 4.203 4.350 -0.004 0.000 0.196 120 E C 1.273 177.958 176.600 0.142 0.000 0.996 120 E CA 1.590 58.010 56.400 0.032 0.000 0.832 120 E CB -0.457 29.233 29.700 -0.017 0.000 0.756 120 E HN 0.901 nan 8.360 nan 0.000 0.491 121 F N -0.201 119.693 119.950 -0.093 0.000 2.802 121 F HA 0.296 4.821 4.527 -0.003 0.000 0.300 121 F C 0.502 176.247 175.800 -0.092 0.000 1.168 121 F CA -0.779 57.171 58.000 -0.083 0.000 1.433 121 F CB -1.237 37.715 39.000 -0.079 0.000 1.115 121 F HN -0.172 nan 8.300 nan 0.000 0.582 122 V N 3.197 123.175 119.914 0.106 0.000 2.521 122 V HA -0.019 4.099 4.120 -0.004 0.000 0.286 122 V C 1.035 177.058 176.094 -0.119 0.000 1.034 122 V CA 0.035 62.261 62.300 -0.123 0.000 1.045 122 V CB 0.774 32.572 31.823 -0.042 0.000 0.974 122 V HN 0.251 nan 8.190 nan 0.000 0.480 123 D N 2.277 122.537 120.400 -0.234 0.000 2.216 123 D HA 0.078 4.716 4.640 -0.004 0.000 0.208 123 D C 0.348 176.574 176.300 -0.123 0.000 0.960 123 D CA 0.921 54.794 54.000 -0.210 0.000 0.861 123 D CB 0.632 41.217 40.800 -0.359 0.000 0.985 123 D HN 0.650 nan 8.370 nan 0.000 0.493 124 D N -1.147 119.197 120.400 -0.094 0.000 2.694 124 D HA 0.171 4.808 4.640 -0.004 0.000 0.260 124 D C -1.594 174.833 176.300 0.212 0.000 1.250 124 D CA -0.526 53.539 54.000 0.108 0.000 0.763 124 D CB 2.169 43.119 40.800 0.249 0.000 1.311 124 D HN -0.346 nan 8.370 nan 0.000 0.420 125 V N 1.802 121.833 119.914 0.194 0.000 2.384 125 V HA 0.697 4.815 4.120 -0.004 0.000 0.287 125 V C 0.180 176.407 176.094 0.221 0.000 1.020 125 V CA -0.477 61.930 62.300 0.178 0.000 0.850 125 V CB 1.093 32.971 31.823 0.091 0.000 0.987 125 V HN 0.496 nan 8.190 nan 0.000 0.436 126 V N 2.603 122.688 119.914 0.287 0.000 3.181 126 V HA 1.038 5.156 4.120 -0.004 0.000 0.308 126 V C 0.173 176.430 176.094 0.272 0.000 1.214 126 V CA -0.313 62.134 62.300 0.245 0.000 1.053 126 V CB 1.746 33.697 31.823 0.215 0.000 1.069 126 V HN 0.845 nan 8.190 nan 0.000 0.441 127 G N -0.613 108.281 108.800 0.158 0.000 2.522 127 G HA2 0.481 4.439 3.960 -0.004 0.000 0.304 127 G HA3 0.481 4.439 3.960 -0.004 0.000 0.304 127 G C 0.551 175.469 174.900 0.029 0.000 1.210 127 G CA 0.047 45.223 45.100 0.126 0.000 0.960 127 G HN 1.180 nan 8.290 nan 0.000 0.497 128 V N 0.766 120.680 119.914 0.001 0.000 2.358 128 V HA -0.108 4.010 4.120 -0.004 0.000 0.246 128 V C 3.067 179.079 176.094 -0.138 0.000 1.047 128 V CA 2.856 65.065 62.300 -0.151 0.000 1.035 128 V CB -0.603 31.207 31.823 -0.022 0.000 0.658 128 V HN 0.833 nan 8.190 nan 0.000 0.452 129 A N -0.979 121.799 122.820 -0.071 0.000 1.933 129 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 129 A C 2.322 179.844 177.584 -0.103 0.000 1.175 129 A CA 2.466 54.459 52.037 -0.072 0.000 0.628 129 A CB -0.977 17.998 19.000 -0.042 0.000 0.814 129 A HN 0.541 nan 8.150 nan 0.000 0.444 130 T N -1.042 113.452 114.554 -0.100 0.000 2.788 130 T HA -0.118 4.229 4.350 -0.004 0.000 0.268 130 T C 1.596 176.160 174.700 -0.227 0.000 1.044 130 T CA 1.561 63.584 62.100 -0.128 0.000 1.139 130 T CB -0.341 68.482 68.868 -0.075 0.000 0.867 130 T HN 0.477 nan 8.240 nan 0.000 0.454 131 F N 1.394 121.085 119.950 -0.432 0.000 2.163 131 F HA 0.148 4.674 4.527 -0.002 0.000 0.297 131 F C 1.894 177.485 175.800 -0.347 0.000 1.094 131 F CA 0.711 58.391 58.000 -0.533 0.000 1.290 131 F CB -0.379 38.079 39.000 -0.903 0.000 1.017 131 F HN 0.019 nan 8.300 nan 0.000 0.483 132 L N -0.069 121.012 121.223 -0.236 0.000 2.079 132 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 132 L C 2.056 178.786 176.870 -0.233 0.000 1.081 132 L CA 1.474 56.197 54.840 -0.196 0.000 0.752 132 L CB -0.832 41.167 42.059 -0.099 0.000 0.896 132 L HN 0.090 nan 8.230 nan 0.000 0.433 133 D N -0.091 120.178 120.400 -0.217 0.000 2.117 133 D HA -0.141 4.497 4.640 -0.004 0.000 0.197 133 D C 2.351 178.514 176.300 -0.228 0.000 0.987 133 D CA 1.088 54.980 54.000 -0.180 0.000 0.829 133 D CB -0.111 40.606 40.800 -0.138 0.000 0.961 133 D HN 0.275 nan 8.370 nan 0.000 0.460 134 R N 0.512 120.803 120.500 -0.349 0.000 2.115 134 R HA 0.060 4.398 4.340 -0.004 0.000 0.230 134 R C 2.156 178.240 176.300 -0.360 0.000 1.111 134 R CA 1.049 56.932 56.100 -0.362 0.000 0.976 134 R CB -0.143 29.859 30.300 -0.497 0.000 0.870 134 R HN 0.078 nan 8.270 nan 0.000 0.445 135 A N 1.187 123.728 122.820 -0.465 0.000 2.066 135 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 135 A C 0.858 178.345 177.584 -0.161 0.000 1.157 135 A CA 0.107 51.952 52.037 -0.320 0.000 0.670 135 A CB -0.200 18.606 19.000 -0.324 0.000 0.804 135 A HN 0.267 nan 8.150 nan 0.000 0.453 136 E N -0.566 119.543 120.200 -0.150 0.000 2.529 136 E HA 0.228 4.576 4.350 -0.004 0.000 0.259 136 E C 1.219 177.779 176.600 -0.067 0.000 0.966 136 E CA 0.772 57.117 56.400 -0.093 0.000 0.937 136 E CB -0.032 29.615 29.700 -0.088 0.000 0.923 136 E HN 0.666 nan 8.360 nan 0.000 0.468 137 G N 2.590 111.364 108.800 -0.044 0.000 2.217 137 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.246 137 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.246 137 G C 0.371 175.261 174.900 -0.015 0.000 0.990 137 G CA 0.024 45.106 45.100 -0.030 0.000 0.627 137 G HN 0.871 nan 8.290 nan 0.000 0.522 138 G N -1.155 107.639 108.800 -0.011 0.000 3.016 138 G HA2 0.629 4.587 3.960 -0.004 0.000 0.270 138 G HA3 0.629 4.587 3.960 -0.004 0.000 0.270 138 G C -0.282 174.641 174.900 0.038 0.000 1.352 138 G CA 0.400 45.515 45.100 0.024 0.000 1.060 138 G HN 0.547 nan 8.290 nan 0.000 0.538 139 T N 0.966 115.565 114.554 0.076 0.000 2.832 139 T HA 0.526 4.874 4.350 -0.004 0.000 0.296 139 T C -0.252 174.487 174.700 0.064 0.000 0.968 139 T CA 0.438 62.580 62.100 0.070 0.000 1.107 139 T CB 0.864 69.785 68.868 0.088 0.000 0.916 139 T HN 0.406 nan 8.240 nan 0.000 0.517 140 T N 4.429 119.019 114.554 0.059 0.000 2.881 140 T HA 0.606 4.953 4.350 -0.004 0.000 0.290 140 T C -0.651 174.106 174.700 0.095 0.000 1.000 140 T CA -0.640 61.509 62.100 0.081 0.000 0.978 140 T CB 0.794 69.703 68.868 0.068 0.000 0.997 140 T HN 0.338 nan 8.240 nan 0.000 0.443 141 L N 2.463 123.757 121.223 0.118 0.000 2.370 141 L HA 0.692 5.030 4.340 -0.004 0.000 0.266 141 L C -1.198 175.777 176.870 0.176 0.000 1.002 141 L CA -1.147 53.767 54.840 0.123 0.000 0.818 141 L CB 2.163 44.268 42.059 0.077 0.000 1.325 141 L HN 0.592 nan 8.230 nan 0.000 0.418 142 F N 3.353 123.322 119.950 0.031 0.000 2.427 142 F HA 0.667 5.191 4.527 -0.004 0.000 0.348 142 F C -0.495 175.321 175.800 0.028 0.000 1.125 142 F CA -0.340 57.677 58.000 0.028 0.000 0.989 142 F CB 0.693 39.690 39.000 -0.005 0.000 1.165 142 F HN 0.195 nan 8.300 nan 0.000 0.442 143 I N 0.000 120.433 120.570 -0.228 0.000 2.984 143 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 143 I CA 0.000 61.233 61.300 -0.113 0.000 1.566 143 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 143 I HN 0.000 nan 8.210 nan 0.000 0.494