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 1swe_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 16 G C 0.000 174.725 174.900 -0.292 0.000 0.946 16 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 17 I N 1.805 122.096 120.570 -0.467 0.000 2.876 17 I HA 0.081 4.244 4.170 -0.011 0.000 0.264 17 I C 1.241 177.323 176.117 -0.058 0.000 1.204 17 I CA 0.816 61.925 61.300 -0.318 0.000 1.485 17 I CB 0.146 37.801 38.000 -0.575 0.000 1.103 17 I HN -0.038 nan 8.210 nan 0.000 0.446 18 T N 1.696 116.137 114.554 -0.188 0.000 2.902 18 T HA 0.435 4.779 4.350 -0.011 0.000 0.301 18 T C 0.429 175.006 174.700 -0.205 0.000 1.012 18 T CA 0.827 62.807 62.100 -0.199 0.000 1.151 18 T CB 0.619 69.373 68.868 -0.189 0.000 0.946 18 T HN 0.656 nan 8.240 nan 0.000 0.542 19 G N 2.825 111.469 108.800 -0.259 0.000 2.265 19 G HA2 0.054 4.007 3.960 -0.011 0.000 0.246 19 G HA3 0.054 4.007 3.960 -0.011 0.000 0.246 19 G C -0.712 173.946 174.900 -0.402 0.000 1.299 19 G CA -0.821 44.084 45.100 -0.324 0.000 1.117 19 G HN 0.728 nan 8.290 nan 0.000 0.485 20 T N 0.856 115.113 114.554 -0.495 0.000 2.767 20 T HA 0.622 4.965 4.350 -0.011 0.000 0.284 20 T C -1.095 173.173 174.700 -0.719 0.000 0.973 20 T CA 0.294 62.081 62.100 -0.522 0.000 0.996 20 T CB 0.792 69.400 68.868 -0.434 0.000 0.927 20 T HN 0.499 nan 8.240 nan 0.000 0.456 21 W N 1.879 122.839 121.300 -0.567 0.000 3.033 21 W HA 0.638 5.291 4.660 -0.010 0.000 0.336 21 W C -1.392 174.933 176.519 -0.322 0.000 1.173 21 W CA -0.970 56.186 57.345 -0.316 0.000 1.185 21 W CB 1.326 30.801 29.460 0.025 0.000 1.425 21 W HN 0.530 nan 8.180 nan 0.000 0.536 22 Y N 2.010 122.636 120.300 0.542 0.000 2.477 22 Y HA 0.382 4.925 4.550 -0.011 0.000 0.347 22 Y C 0.312 176.416 175.900 0.339 0.000 0.981 22 Y CA -1.333 56.986 58.100 0.365 0.000 1.033 22 Y CB 1.404 39.977 38.460 0.189 0.000 1.245 22 Y HN 0.434 nan 8.280 nan 0.000 0.455 23 N N 0.295 119.160 118.700 0.276 0.000 2.671 23 N HA 0.120 4.853 4.740 -0.011 0.000 0.303 23 N C 0.714 176.242 175.510 0.030 0.000 1.277 23 N CA -0.823 52.171 53.050 -0.093 0.000 0.933 23 N CB 0.337 38.457 38.487 -0.612 0.000 1.190 23 N HN 0.603 nan 8.380 nan 0.000 0.600 24 Q N -0.433 119.360 119.800 -0.013 0.000 2.508 24 Q HA -0.043 4.291 4.340 -0.011 0.000 0.214 24 Q C 0.638 176.661 176.000 0.039 0.000 0.979 24 Q CA 1.356 57.177 55.803 0.030 0.000 0.911 24 Q CB -0.525 28.232 28.738 0.032 0.000 0.969 24 Q HN 0.750 nan 8.270 nan 0.000 0.504 25 L N -0.645 120.607 121.223 0.048 0.000 2.640 25 L HA 0.301 4.634 4.340 -0.011 0.000 0.230 25 L C 1.114 178.027 176.870 0.071 0.000 1.123 25 L CA 0.355 55.231 54.840 0.060 0.000 0.900 25 L CB 0.148 42.252 42.059 0.075 0.000 1.146 25 L HN 0.423 nan 8.230 nan 0.000 0.484 26 G N -0.284 108.569 108.800 0.089 0.000 2.157 26 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.248 26 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.248 26 G C 0.254 175.240 174.900 0.143 0.000 0.979 26 G CA 0.238 45.395 45.100 0.094 0.000 0.650 26 G HN 0.295 nan 8.290 nan 0.000 0.529 27 S N 0.265 116.064 115.700 0.164 0.000 2.592 27 S HA 0.625 5.089 4.470 -0.011 0.000 0.271 27 S C 0.318 175.010 174.600 0.154 0.000 1.326 27 S CA 0.282 58.566 58.200 0.141 0.000 1.024 27 S CB 1.577 64.883 63.200 0.177 0.000 0.921 27 S HN 0.387 nan 8.310 nan 0.000 0.527 28 T N 3.180 117.736 114.554 0.005 0.000 2.786 28 T HA 0.439 4.782 4.350 -0.011 0.000 0.283 28 T C -1.161 173.399 174.700 -0.233 0.000 0.992 28 T CA -0.293 61.794 62.100 -0.021 0.000 0.954 28 T CB 0.225 69.129 68.868 0.061 0.000 0.934 28 T HN 0.432 nan 8.240 nan 0.000 0.440 29 F N 5.496 125.218 119.950 -0.380 0.000 2.427 29 F HA 0.657 5.179 4.527 -0.010 0.000 0.348 29 F C -1.200 174.425 175.800 -0.291 0.000 1.125 29 F CA -1.989 55.745 58.000 -0.442 0.000 0.989 29 F CB 0.399 39.060 39.000 -0.564 0.000 1.165 29 F HN 0.422 nan 8.300 nan 0.000 0.442 30 I N 7.943 128.308 120.570 -0.342 0.000 2.382 30 I HA 0.506 4.669 4.170 -0.011 0.000 0.285 30 I C -1.063 174.773 176.117 -0.469 0.000 1.007 30 I CA -0.976 60.093 61.300 -0.386 0.000 1.142 30 I CB 1.545 39.413 38.000 -0.219 0.000 1.289 30 I HN 0.417 nan 8.210 nan 0.000 0.453 31 V N 4.870 124.419 119.914 -0.609 0.000 2.971 31 V HA 0.660 4.773 4.120 -0.011 0.000 0.309 31 V C -0.769 175.088 176.094 -0.396 0.000 1.130 31 V CA -0.088 61.853 62.300 -0.599 0.000 0.964 31 V CB 2.642 33.814 31.823 -1.085 0.000 1.029 31 V HN 0.773 nan 8.190 nan 0.000 0.427 32 T N 4.703 119.086 114.554 -0.284 0.000 2.841 32 T HA 0.801 5.144 4.350 -0.011 0.000 0.283 32 T C -0.482 174.110 174.700 -0.181 0.000 1.000 32 T CA 0.133 62.105 62.100 -0.214 0.000 0.977 32 T CB 1.309 70.087 68.868 -0.150 0.000 0.979 32 T HN 1.517 nan 8.240 nan 0.000 0.446 33 A N 3.538 126.238 122.820 -0.199 0.000 2.249 33 A HA 0.742 5.056 4.320 -0.011 0.000 0.314 33 A C 0.813 178.402 177.584 0.008 0.000 1.290 33 A CA -0.352 51.584 52.037 -0.169 0.000 0.893 33 A CB 0.203 18.865 19.000 -0.563 0.000 1.165 33 A HN 1.147 nan 8.150 nan 0.000 0.530 34 G N 0.407 109.293 108.800 0.144 0.000 2.572 34 G HA2 0.469 4.422 3.960 -0.011 0.000 0.261 34 G HA3 0.469 4.422 3.960 -0.011 0.000 0.261 34 G C 0.958 175.968 174.900 0.182 0.000 1.197 34 G CA 0.115 45.286 45.100 0.118 0.000 0.870 34 G HN 1.301 nan 8.290 nan 0.000 0.548 35 A N -0.044 122.831 122.820 0.092 0.000 2.167 35 A HA 0.080 4.393 4.320 -0.011 0.000 0.214 35 A C 1.560 179.159 177.584 0.025 0.000 1.151 35 A CA 1.493 53.581 52.037 0.085 0.000 0.735 35 A CB -0.091 18.936 19.000 0.046 0.000 0.802 35 A HN 0.578 nan 8.150 nan 0.000 0.467 36 D N -1.819 118.582 120.400 0.002 0.000 2.319 36 D HA 0.285 4.919 4.640 -0.011 0.000 0.230 36 D C 1.105 177.316 176.300 -0.149 0.000 1.094 36 D CA 0.585 54.552 54.000 -0.055 0.000 0.856 36 D CB -0.610 40.173 40.800 -0.028 0.000 0.915 36 D HN 0.581 nan 8.370 nan 0.000 0.517 37 G N -0.511 108.117 108.800 -0.287 0.000 2.143 37 G HA2 -0.151 3.802 3.960 -0.011 0.000 0.249 37 G HA3 -0.151 3.802 3.960 -0.011 0.000 0.249 37 G C 0.432 175.224 174.900 -0.179 0.000 0.981 37 G CA 0.013 44.703 45.100 -0.684 0.000 0.665 37 G HN 0.807 nan 8.290 nan 0.000 0.528 38 A N -0.418 122.430 122.820 0.046 0.000 2.354 38 A HA 0.783 5.096 4.320 -0.011 0.000 0.269 38 A C -0.245 177.463 177.584 0.207 0.000 1.109 38 A CA -0.079 52.024 52.037 0.110 0.000 0.800 38 A CB 1.007 20.044 19.000 0.060 0.000 1.045 38 A HN 0.970 nan 8.150 nan 0.000 0.489 39 L N 2.208 123.519 121.223 0.147 0.000 2.349 39 L HA 0.686 5.020 4.340 -0.011 0.000 0.278 39 L C 0.271 177.152 176.870 0.018 0.000 0.996 39 L CA 0.421 55.307 54.840 0.077 0.000 0.825 39 L CB 1.850 43.989 42.059 0.134 0.000 1.243 39 L HN 0.955 nan 8.230 nan 0.000 0.412 40 T N 0.420 114.943 114.554 -0.051 0.000 2.916 40 T HA 0.984 5.327 4.350 -0.011 0.000 0.305 40 T C -0.283 174.348 174.700 -0.114 0.000 1.119 40 T CA -0.142 61.927 62.100 -0.053 0.000 1.008 40 T CB 2.164 71.013 68.868 -0.033 0.000 1.129 40 T HN 0.991 nan 8.240 nan 0.000 0.480 41 G N 0.384 109.132 108.800 -0.087 0.000 2.404 41 G HA2 0.473 4.426 3.960 -0.011 0.000 0.253 41 G HA3 0.473 4.426 3.960 -0.011 0.000 0.253 41 G C -1.278 173.597 174.900 -0.042 0.000 1.253 41 G CA -0.280 44.753 45.100 -0.112 0.000 0.917 41 G HN 0.916 nan 8.290 nan 0.000 0.480 42 T N -0.150 114.379 114.554 -0.040 0.000 2.876 42 T HA 0.656 4.999 4.350 -0.011 0.000 0.289 42 T C -1.921 172.872 174.700 0.155 0.000 1.014 42 T CA -0.164 61.967 62.100 0.052 0.000 0.986 42 T CB 1.522 70.393 68.868 0.005 0.000 1.021 42 T HN 0.579 nan 8.240 nan 0.000 0.458 43 Y N 1.741 122.118 120.300 0.128 0.000 2.442 43 Y HA 0.559 5.102 4.550 -0.011 0.000 0.344 43 Y C -0.405 175.695 175.900 0.334 0.000 0.976 43 Y CA -0.802 57.424 58.100 0.210 0.000 1.040 43 Y CB 1.620 40.184 38.460 0.172 0.000 1.228 43 Y HN 0.568 nan 8.280 nan 0.000 0.451 44 E N 3.662 123.969 120.200 0.178 0.000 2.255 44 E HA 0.309 4.653 4.350 -0.011 0.000 0.256 44 E C -1.518 175.233 176.600 0.251 0.000 0.887 44 E CA -0.449 56.132 56.400 0.301 0.000 0.782 44 E CB 1.379 31.177 29.700 0.164 0.000 1.214 44 E HN 0.538 nan 8.360 nan 0.000 0.417 45 S N 2.698 118.673 115.700 0.459 0.000 2.537 45 S HA 0.427 4.890 4.470 -0.011 0.000 0.275 45 S C 0.775 175.481 174.600 0.177 0.000 1.272 45 S CA 0.199 58.614 58.200 0.358 0.000 1.050 45 S CB 1.271 64.624 63.200 0.255 0.000 0.961 45 S HN 0.634 nan 8.310 nan 0.000 0.496 46 A N 4.084 126.983 122.820 0.132 0.000 2.169 46 A HA 0.376 4.689 4.320 -0.011 0.000 0.212 46 A C 0.764 178.371 177.584 0.039 0.000 1.153 46 A CA 0.784 52.870 52.037 0.081 0.000 0.756 46 A CB -0.381 18.665 19.000 0.077 0.000 0.813 46 A HN 1.214 nan 8.150 nan 0.000 0.471 47 V N -5.710 114.212 119.914 0.013 0.000 3.160 47 V HA 0.899 5.012 4.120 -0.011 0.000 0.310 47 V C 0.218 176.241 176.094 -0.119 0.000 1.181 47 V CA -0.359 61.918 62.300 -0.038 0.000 1.047 47 V CB 0.824 32.628 31.823 -0.032 0.000 1.068 47 V HN 1.911 nan 8.190 nan 0.000 0.441 48 G N 1.581 110.296 108.800 -0.142 0.000 2.728 48 G HA2 -0.168 3.786 3.960 -0.011 0.000 0.294 48 G HA3 -0.168 3.786 3.960 -0.011 0.000 0.294 48 G C -0.430 174.352 174.900 -0.196 0.000 1.342 48 G CA 0.082 45.045 45.100 -0.229 0.000 0.866 48 G HN 1.792 nan 8.290 nan 0.000 0.534 49 N N 1.207 119.761 118.700 -0.243 0.000 2.895 49 N HA 0.585 5.319 4.740 -0.011 0.000 0.277 49 N C 0.127 175.563 175.510 -0.123 0.000 1.185 49 N CA 1.015 53.977 53.050 -0.147 0.000 1.106 49 N CB -0.446 37.961 38.487 -0.133 0.000 1.422 49 N HN 1.582 nan 8.380 nan 0.000 0.521 50 A N 1.858 124.658 122.820 -0.033 0.000 2.604 50 A HA 0.639 4.952 4.320 -0.011 0.000 0.295 50 A C -1.271 176.432 177.584 0.198 0.000 1.067 50 A CA -0.829 51.296 52.037 0.146 0.000 0.683 50 A CB 1.274 20.264 19.000 -0.017 0.000 1.281 50 A HN 0.509 nan 8.150 nan 0.000 0.407 51 E N 1.330 121.718 120.200 0.312 0.000 2.354 51 E HA 0.599 4.942 4.350 -0.011 0.000 0.283 51 E C -0.172 176.515 176.600 0.146 0.000 0.938 51 E CA 0.199 56.694 56.400 0.158 0.000 0.777 51 E CB 1.610 31.323 29.700 0.022 0.000 1.222 51 E HN 1.848 nan 8.360 nan 0.000 0.423 52 S N 1.343 117.079 115.700 0.060 0.000 3.514 52 S HA -0.181 4.283 4.470 -0.011 0.000 0.634 52 S C -0.604 174.048 174.600 0.086 0.000 2.489 52 S CA 0.649 58.877 58.200 0.047 0.000 2.771 52 S CB -0.305 62.962 63.200 0.112 0.000 0.328 52 S HN 0.699 nan 8.310 nan 0.000 1.714 53 R N -0.044 120.459 120.500 0.005 0.000 2.598 53 R HA 0.623 4.957 4.340 -0.011 0.000 0.279 53 R C -1.205 174.962 176.300 -0.223 0.000 0.984 53 R CA -0.296 55.830 56.100 0.043 0.000 0.999 53 R CB 0.592 30.920 30.300 0.047 0.000 1.114 53 R HN 0.563 nan 8.270 nan 0.000 0.493 54 Y N -0.689 119.715 120.300 0.173 0.000 2.499 54 Y HA 0.251 4.795 4.550 -0.010 0.000 0.347 54 Y C 0.132 176.055 175.900 0.038 0.000 0.987 54 Y CA -1.077 57.077 58.100 0.090 0.000 1.044 54 Y CB 1.847 40.322 38.460 0.025 0.000 1.245 54 Y HN 0.170 nan 8.280 nan 0.000 0.461 55 V N 4.783 124.780 119.914 0.137 0.000 2.572 55 V HA 0.187 4.300 4.120 -0.011 0.000 0.291 55 V C -0.146 175.982 176.094 0.057 0.000 1.039 55 V CA -0.264 62.079 62.300 0.073 0.000 1.055 55 V CB 0.071 31.917 31.823 0.040 0.000 0.969 55 V HN 0.567 nan 8.190 nan 0.000 0.482 56 L N 3.207 124.467 121.223 0.062 0.000 2.319 56 L HA 1.050 5.384 4.340 -0.011 0.000 0.267 56 L C -0.323 176.592 176.870 0.075 0.000 1.011 56 L CA -0.193 54.697 54.840 0.082 0.000 0.818 56 L CB 2.275 44.399 42.059 0.108 0.000 1.316 56 L HN 0.564 nan 8.230 nan 0.000 0.432 57 T N 0.092 114.724 114.554 0.129 0.000 2.942 57 T HA 0.844 5.187 4.350 -0.011 0.000 0.327 57 T C -0.612 174.204 174.700 0.193 0.000 1.360 57 T CA 0.164 62.334 62.100 0.118 0.000 1.055 57 T CB 1.362 70.272 68.868 0.070 0.000 1.261 57 T HN 1.394 nan 8.240 nan 0.000 0.485 58 G N 2.570 111.481 108.800 0.185 0.000 2.561 58 G HA2 0.707 4.660 3.960 -0.011 0.000 0.310 58 G HA3 0.707 4.660 3.960 -0.011 0.000 0.310 58 G C -2.045 172.973 174.900 0.196 0.000 1.292 58 G CA -0.768 44.475 45.100 0.240 0.000 0.811 58 G HN 0.731 nan 8.290 nan 0.000 0.482 59 R N -1.185 119.445 120.500 0.217 0.000 2.774 59 R HA 0.581 4.914 4.340 -0.011 0.000 0.272 59 R C -1.692 174.759 176.300 0.252 0.000 1.000 59 R CA -0.679 55.525 56.100 0.173 0.000 0.906 59 R CB 1.723 32.067 30.300 0.073 0.000 1.227 59 R HN 0.912 nan 8.270 nan 0.000 0.468 60 Y N -2.125 118.216 120.300 0.069 0.000 2.588 60 Y HA 0.437 4.980 4.550 -0.011 0.000 0.343 60 Y C -0.740 175.191 175.900 0.052 0.000 1.065 60 Y CA -1.454 56.687 58.100 0.068 0.000 1.038 60 Y CB 1.257 39.747 38.460 0.049 0.000 1.297 60 Y HN 0.435 nan 8.280 nan 0.000 0.467 61 D N 1.671 122.123 120.400 0.087 0.000 2.342 61 D HA 0.108 4.742 4.640 -0.011 0.000 0.260 61 D C 0.689 177.002 176.300 0.023 0.000 1.278 61 D CA 0.545 54.548 54.000 0.005 0.000 0.910 61 D CB 0.867 41.719 40.800 0.087 0.000 1.079 61 D HN 0.676 nan 8.370 nan 0.000 0.496 62 S N 2.303 117.869 115.700 -0.223 0.000 2.603 62 S HA 0.222 4.686 4.470 -0.011 0.000 0.220 62 S C 0.837 175.461 174.600 0.039 0.000 0.967 62 S CA -0.113 58.033 58.200 -0.090 0.000 0.920 62 S CB 0.379 63.416 63.200 -0.272 0.000 0.773 62 S HN 0.456 nan 8.310 nan 0.000 0.529 63 A N 2.487 125.325 122.820 0.030 0.000 3.370 63 A HA 0.569 4.882 4.320 -0.011 0.000 0.295 63 A C -2.502 175.117 177.584 0.057 0.000 1.030 63 A CA -1.257 50.808 52.037 0.047 0.000 0.883 63 A CB 0.383 19.396 19.000 0.022 0.000 1.191 63 A HN 0.344 nan 8.150 nan 0.000 0.507 64 P HA 0.364 nan 4.420 nan 0.000 0.274 64 P C 0.342 177.683 177.300 0.068 0.000 1.264 64 P CA -0.053 63.099 63.100 0.088 0.000 0.795 64 P CB 0.652 32.427 31.700 0.125 0.000 1.064 65 A N 0.411 123.268 122.820 0.062 0.000 2.477 65 A HA 0.285 4.599 4.320 -0.011 0.000 0.246 65 A C 1.282 178.897 177.584 0.050 0.000 1.078 65 A CA 0.178 52.244 52.037 0.049 0.000 0.770 65 A CB -0.648 18.377 19.000 0.042 0.000 1.011 65 A HN 0.615 nan 8.150 nan 0.000 0.494 66 T N -1.118 113.461 114.554 0.042 0.000 3.219 66 T HA 0.061 4.404 4.350 -0.011 0.000 0.249 66 T C 0.354 175.075 174.700 0.035 0.000 1.099 66 T CA 0.642 62.767 62.100 0.041 0.000 0.988 66 T CB -0.396 68.493 68.868 0.036 0.000 0.999 66 T HN 0.718 nan 8.240 nan 0.000 0.550 67 D N 0.855 121.275 120.400 0.033 0.000 2.349 67 D HA 0.237 4.871 4.640 -0.011 0.000 0.224 67 D C 1.655 177.972 176.300 0.029 0.000 1.029 67 D CA 0.425 54.442 54.000 0.028 0.000 0.879 67 D CB -0.721 40.094 40.800 0.025 0.000 0.906 67 D HN 0.498 nan 8.370 nan 0.000 0.528 68 G N -0.686 108.135 108.800 0.035 0.000 2.157 68 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.239 68 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.239 68 G C 0.444 175.362 174.900 0.030 0.000 0.982 68 G CA 0.123 45.241 45.100 0.031 0.000 0.650 68 G HN 0.411 nan 8.290 nan 0.000 0.527 69 S N 0.224 115.946 115.700 0.036 0.000 2.580 69 S HA 0.502 4.965 4.470 -0.011 0.000 0.266 69 S C 1.314 175.942 174.600 0.047 0.000 1.354 69 S CA 0.357 58.581 58.200 0.039 0.000 1.008 69 S CB 0.799 64.025 63.200 0.043 0.000 0.898 69 S HN 1.304 nan 8.310 nan 0.000 0.555 70 G N 0.478 109.306 108.800 0.047 0.000 2.616 70 G HA2 0.410 4.363 3.960 -0.011 0.000 0.268 70 G HA3 0.410 4.363 3.960 -0.011 0.000 0.268 70 G C -0.680 174.288 174.900 0.114 0.000 1.213 70 G CA -0.469 44.666 45.100 0.058 0.000 0.926 70 G HN 0.579 nan 8.290 nan 0.000 0.523 71 T N 0.885 115.548 114.554 0.182 0.000 2.738 71 T HA 0.527 4.871 4.350 -0.011 0.000 0.298 71 T C 0.602 175.432 174.700 0.217 0.000 0.962 71 T CA -0.000 62.236 62.100 0.228 0.000 0.972 71 T CB 0.956 70.022 68.868 0.329 0.000 0.928 71 T HN 0.798 nan 8.240 nan 0.000 0.474 72 A N 5.371 128.295 122.820 0.174 0.000 2.488 72 A HA 0.644 4.957 4.320 -0.011 0.000 0.249 72 A C 0.156 177.859 177.584 0.198 0.000 1.083 72 A CA -0.319 51.812 52.037 0.156 0.000 0.768 72 A CB -0.128 18.939 19.000 0.111 0.000 1.017 72 A HN 0.842 nan 8.150 nan 0.000 0.496 73 L N -0.535 120.809 121.223 0.201 0.000 2.630 73 L HA 1.039 5.372 4.340 -0.011 0.000 0.258 73 L C -0.277 176.725 176.870 0.220 0.000 1.072 73 L CA -0.294 54.695 54.840 0.248 0.000 0.885 73 L CB 1.227 43.472 42.059 0.310 0.000 1.502 73 L HN 1.137 nan 8.230 nan 0.000 0.406 74 G N -0.372 108.588 108.800 0.268 0.000 2.667 74 G HA2 0.620 4.573 3.960 -0.011 0.000 0.294 74 G HA3 0.620 4.573 3.960 -0.011 0.000 0.294 74 G C -2.432 172.687 174.900 0.366 0.000 1.467 74 G CA -0.262 44.962 45.100 0.208 0.000 0.852 74 G HN 1.175 nan 8.290 nan 0.000 0.521 75 W N -0.146 121.229 121.300 0.124 0.000 3.075 75 W HA 0.830 5.485 4.660 -0.009 0.000 0.334 75 W C -1.036 175.587 176.519 0.173 0.000 1.243 75 W CA -1.314 56.092 57.345 0.103 0.000 1.170 75 W CB 1.276 30.758 29.460 0.035 0.000 1.452 75 W HN 0.586 nan 8.180 nan 0.000 0.572 76 T N 1.885 116.616 114.554 0.295 0.000 2.861 76 T HA 0.597 4.940 4.350 -0.011 0.000 0.287 76 T C -1.450 173.331 174.700 0.136 0.000 1.003 76 T CA -0.616 61.566 62.100 0.136 0.000 0.977 76 T CB 1.743 70.644 68.868 0.054 0.000 0.996 76 T HN 0.429 nan 8.240 nan 0.000 0.448 77 V N 2.233 122.123 119.914 -0.040 0.000 2.483 77 V HA 0.750 4.864 4.120 -0.011 0.000 0.297 77 V C -0.017 175.707 176.094 -0.616 0.000 1.027 77 V CA -1.006 61.066 62.300 -0.380 0.000 0.855 77 V CB 1.572 32.894 31.823 -0.836 0.000 0.995 77 V HN 1.104 nan 8.190 nan 0.000 0.424 78 A N 4.006 126.561 122.820 -0.442 0.000 2.289 78 A HA 0.597 4.911 4.320 -0.011 0.000 0.298 78 A C -0.662 176.676 177.584 -0.410 0.000 1.208 78 A CA -0.414 51.421 52.037 -0.337 0.000 0.845 78 A CB 0.233 19.173 19.000 -0.101 0.000 1.125 78 A HN 0.923 nan 8.150 nan 0.000 0.517 79 W N 2.738 123.969 121.300 -0.116 0.000 1.496 79 W HA 0.373 5.027 4.660 -0.011 0.000 0.422 79 W C 0.733 177.274 176.519 0.036 0.000 0.638 79 W CA -0.088 57.085 57.345 -0.286 0.000 2.105 79 W CB 0.188 29.427 29.460 -0.369 0.000 1.639 79 W HN 0.655 nan 8.180 nan 0.000 0.304 80 K N 2.784 123.421 120.400 0.395 0.000 2.507 80 K HA 0.345 4.659 4.320 -0.011 0.000 0.251 80 K C -0.490 176.309 176.600 0.332 0.000 0.943 80 K CA -0.536 55.959 56.287 0.347 0.000 0.794 80 K CB 1.112 33.704 32.500 0.153 0.000 1.188 80 K HN 0.189 nan 8.250 nan 0.000 0.428 81 N N 1.808 120.625 118.700 0.195 0.000 3.550 81 N HA 0.168 4.901 4.740 -0.011 0.000 0.345 81 N C -0.324 175.134 175.510 -0.086 0.000 1.647 81 N CA -0.733 52.291 53.050 -0.045 0.000 0.737 81 N CB -0.052 38.237 38.487 -0.331 0.000 2.178 81 N HN 0.631 nan 8.380 nan 0.000 0.638 82 N N -1.835 116.722 118.700 -0.238 0.000 2.467 82 N HA 0.097 4.830 4.740 -0.011 0.000 0.184 82 N C 0.205 175.473 175.510 -0.404 0.000 1.106 82 N CA 0.434 53.289 53.050 -0.326 0.000 0.892 82 N CB -0.011 38.226 38.487 -0.417 0.000 0.969 82 N HN 0.320 nan 8.380 nan 0.000 0.454 83 Y N 0.832 121.118 120.300 -0.022 0.000 2.301 83 Y HA 0.231 4.775 4.550 -0.011 0.000 0.295 83 Y C 0.940 176.860 175.900 0.034 0.000 1.126 83 Y CA 0.316 58.418 58.100 0.004 0.000 1.154 83 Y CB 0.326 38.784 38.460 -0.002 0.000 1.075 83 Y HN -0.072 nan 8.280 nan 0.000 0.534 84 R N -0.386 120.241 120.500 0.211 0.000 2.781 84 R HA 0.453 4.786 4.340 -0.011 0.000 0.269 84 R C -1.742 174.650 176.300 0.152 0.000 1.025 84 R CA -0.987 55.209 56.100 0.161 0.000 0.914 84 R CB 1.254 31.657 30.300 0.172 0.000 1.236 84 R HN -0.072 nan 8.270 nan 0.000 0.465 85 N N -0.495 118.222 118.700 0.030 0.000 2.480 85 N HA 0.359 5.092 4.740 -0.011 0.000 0.289 85 N C -0.831 174.495 175.510 -0.307 0.000 1.073 85 N CA -0.262 52.726 53.050 -0.104 0.000 0.885 85 N CB 2.181 40.545 38.487 -0.204 0.000 1.421 85 N HN 0.732 nan 8.380 nan 0.000 0.503 86 A N 2.192 124.931 122.820 -0.135 0.000 2.267 86 A HA 0.161 4.475 4.320 -0.011 0.000 0.213 86 A C 0.042 177.604 177.584 -0.035 0.000 1.192 86 A CA 0.176 52.156 52.037 -0.095 0.000 0.851 86 A CB -0.486 18.491 19.000 -0.038 0.000 0.881 86 A HN 0.813 nan 8.150 nan 0.000 0.494 87 H N 0.376 119.505 119.070 0.099 0.000 2.770 87 H HA -0.148 4.401 4.556 -0.011 0.000 0.309 87 H C 0.179 175.549 175.328 0.070 0.000 1.206 87 H CA 0.810 56.900 56.048 0.070 0.000 1.147 87 H CB -2.221 27.564 29.762 0.040 0.000 1.422 87 H HN 0.780 nan 8.280 nan 0.000 0.420 88 S N -1.624 114.197 115.700 0.201 0.000 2.651 88 S HA 0.943 5.407 4.470 -0.011 0.000 0.279 88 S C -0.468 174.286 174.600 0.257 0.000 1.148 88 S CA -0.427 57.892 58.200 0.198 0.000 0.837 88 S CB 3.429 66.712 63.200 0.138 0.000 1.138 88 S HN 0.853 nan 8.310 nan 0.000 0.478 89 A N 0.770 123.687 122.820 0.161 0.000 2.427 89 A HA 0.782 5.096 4.320 -0.011 0.000 0.298 89 A C -0.510 177.072 177.584 -0.003 0.000 1.036 89 A CA -0.648 51.399 52.037 0.016 0.000 0.701 89 A CB 1.586 20.564 19.000 -0.037 0.000 1.250 89 A HN 0.767 nan 8.150 nan 0.000 0.412 90 T N 2.005 116.499 114.554 -0.099 0.000 2.888 90 T HA 0.739 5.083 4.350 -0.011 0.000 0.284 90 T C 0.034 174.490 174.700 -0.407 0.000 1.017 90 T CA -0.065 61.835 62.100 -0.334 0.000 1.022 90 T CB 1.395 69.846 68.868 -0.695 0.000 1.013 90 T HN 0.978 nan 8.240 nan 0.000 0.465 91 T N 0.099 114.408 114.554 -0.409 0.000 2.841 91 T HA 0.598 4.942 4.350 -0.011 0.000 0.283 91 T C -1.009 173.443 174.700 -0.414 0.000 1.000 91 T CA -0.895 61.030 62.100 -0.291 0.000 0.977 91 T CB 1.101 69.888 68.868 -0.135 0.000 0.979 91 T HN 0.532 nan 8.240 nan 0.000 0.446 92 W N 1.803 122.746 121.300 -0.595 0.000 2.478 92 W HA 0.582 5.237 4.660 -0.009 0.000 0.318 92 W C 0.108 176.341 176.519 -0.477 0.000 1.062 92 W CA -0.862 56.088 57.345 -0.658 0.000 1.210 92 W CB 2.137 30.732 29.460 -1.442 0.000 1.325 92 W HN 0.735 nan 8.180 nan 0.000 0.496 93 S N 2.281 117.964 115.700 -0.029 0.000 2.561 93 S HA 0.877 5.341 4.470 -0.011 0.000 0.303 93 S C -0.252 174.387 174.600 0.065 0.000 1.110 93 S CA -0.044 58.165 58.200 0.014 0.000 1.034 93 S CB 1.332 64.535 63.200 0.004 0.000 1.010 93 S HN 0.768 nan 8.310 nan 0.000 0.482 94 G N 2.788 111.648 108.800 0.100 0.000 2.428 94 G HA2 0.501 4.454 3.960 -0.011 0.000 0.305 94 G HA3 0.501 4.454 3.960 -0.011 0.000 0.305 94 G C -2.163 172.824 174.900 0.146 0.000 1.260 94 G CA -0.720 44.456 45.100 0.127 0.000 0.853 94 G HN 0.893 nan 8.290 nan 0.000 0.480 95 Q N -1.008 118.881 119.800 0.149 0.000 2.347 95 Q HA 0.621 4.954 4.340 -0.011 0.000 0.271 95 Q C -1.712 174.393 176.000 0.176 0.000 1.064 95 Q CA -1.056 54.841 55.803 0.156 0.000 0.800 95 Q CB 2.771 31.576 28.738 0.111 0.000 1.304 95 Q HN 0.719 nan 8.270 nan 0.000 0.438 96 Y N 2.042 122.385 120.300 0.072 0.000 2.304 96 Y HA 0.491 5.034 4.550 -0.011 0.000 0.328 96 Y C -1.309 174.636 175.900 0.076 0.000 1.123 96 Y CA -0.442 57.683 58.100 0.042 0.000 1.218 96 Y CB 1.209 39.674 38.460 0.009 0.000 1.207 96 Y HN 0.481 nan 8.280 nan 0.000 0.495 97 V N 7.459 127.006 119.914 -0.612 0.000 2.409 97 V HA 0.523 4.636 4.120 -0.011 0.000 0.290 97 V C 0.600 176.248 176.094 -0.742 0.000 1.017 97 V CA -0.371 61.607 62.300 -0.536 0.000 0.841 97 V CB 0.677 32.391 31.823 -0.183 0.000 1.003 97 V HN 1.096 nan 8.190 nan 0.000 0.426 98 G N 2.561 110.948 108.800 -0.689 0.000 2.504 98 G HA2 0.721 4.674 3.960 -0.011 0.000 0.257 98 G HA3 0.721 4.674 3.960 -0.011 0.000 0.257 98 G C 0.438 175.300 174.900 -0.063 0.000 1.451 98 G CA 0.240 45.160 45.100 -0.299 0.000 1.059 98 G HN 1.670 nan 8.290 nan 0.000 0.550 99 G N -2.251 106.571 108.800 0.036 0.000 2.627 99 G HA2 0.310 4.264 3.960 -0.011 0.000 0.214 99 G HA3 0.310 4.264 3.960 -0.011 0.000 0.214 99 G C 1.032 175.962 174.900 0.050 0.000 1.331 99 G CA 0.733 45.854 45.100 0.035 0.000 0.891 99 G HN 1.690 nan 8.290 nan 0.000 0.539 100 A N -0.470 122.374 122.820 0.040 0.000 1.872 100 A HA 0.306 4.619 4.320 -0.011 0.000 0.214 100 A C 1.569 179.186 177.584 0.054 0.000 1.187 100 A CA 2.249 54.310 52.037 0.041 0.000 0.614 100 A CB -0.283 18.735 19.000 0.031 0.000 0.826 100 A HN 1.095 nan 8.150 nan 0.000 0.442 101 E N 0.675 120.909 120.200 0.056 0.000 2.110 101 E HA 0.481 4.825 4.350 -0.011 0.000 0.300 101 E C -0.086 176.577 176.600 0.105 0.000 1.278 101 E CA -0.249 56.199 56.400 0.080 0.000 1.365 101 E CB -0.271 29.471 29.700 0.070 0.000 1.283 101 E HN 0.513 nan 8.360 nan 0.000 0.490 102 A N 3.525 126.429 122.820 0.141 0.000 2.462 102 A HA 0.354 4.668 4.320 -0.011 0.000 0.243 102 A C 0.001 177.797 177.584 0.353 0.000 1.076 102 A CA 0.106 52.265 52.037 0.204 0.000 0.773 102 A CB 0.420 19.624 19.000 0.339 0.000 1.010 102 A HN 0.588 nan 8.150 nan 0.000 0.493 103 R N 0.732 121.386 120.500 0.257 0.000 2.799 103 R HA 0.624 4.957 4.340 -0.011 0.000 0.270 103 R C -1.466 174.929 176.300 0.158 0.000 1.010 103 R CA -0.781 55.499 56.100 0.300 0.000 0.916 103 R CB 1.848 32.260 30.300 0.186 0.000 1.228 103 R HN 0.635 nan 8.270 nan 0.000 0.469 104 I N 2.125 122.779 120.570 0.140 0.000 2.411 104 I HA 0.274 4.437 4.170 -0.011 0.000 0.284 104 I C -0.799 175.481 176.117 0.272 0.000 1.012 104 I CA -0.921 60.455 61.300 0.126 0.000 1.119 104 I CB 1.534 39.502 38.000 -0.053 0.000 1.261 104 I HN 0.326 nan 8.210 nan 0.000 0.448 105 N N 5.504 124.329 118.700 0.208 0.000 2.426 105 N HA 0.350 5.083 4.740 -0.011 0.000 0.257 105 N C -0.145 175.501 175.510 0.227 0.000 1.002 105 N CA -0.161 53.010 53.050 0.202 0.000 0.942 105 N CB 1.918 40.480 38.487 0.124 0.000 1.112 105 N HN 0.635 nan 8.380 nan 0.000 0.499 106 T N -0.910 113.821 114.554 0.295 0.000 2.916 106 T HA 0.483 4.826 4.350 -0.011 0.000 0.292 106 T C -0.446 174.395 174.700 0.235 0.000 1.064 106 T CA -0.916 61.361 62.100 0.295 0.000 1.011 106 T CB 2.152 71.307 68.868 0.478 0.000 1.152 106 T HN 0.248 nan 8.240 nan 0.000 0.510 107 Q N 1.013 120.895 119.800 0.136 0.000 2.342 107 Q HA 0.490 4.824 4.340 -0.011 0.000 0.267 107 Q C -1.065 174.923 176.000 -0.020 0.000 1.038 107 Q CA -0.901 54.900 55.803 -0.004 0.000 0.832 107 Q CB 2.541 31.244 28.738 -0.058 0.000 1.323 107 Q HN 0.860 nan 8.270 nan 0.000 0.448 108 W N 1.829 123.023 121.300 -0.177 0.000 2.950 108 W HA 0.701 5.356 4.660 -0.007 0.000 0.340 108 W C -1.946 174.382 176.519 -0.318 0.000 1.139 108 W CA -1.055 56.045 57.345 -0.407 0.000 1.188 108 W CB 0.743 29.690 29.460 -0.856 0.000 1.426 108 W HN 0.411 nan 8.180 nan 0.000 0.531 109 L N 3.811 125.048 121.223 0.023 0.000 2.325 109 L HA 0.391 4.724 4.340 -0.011 0.000 0.281 109 L C -0.780 176.112 176.870 0.037 0.000 1.004 109 L CA -1.010 53.843 54.840 0.021 0.000 0.823 109 L CB 1.720 43.749 42.059 -0.050 0.000 1.236 109 L HN 0.264 nan 8.230 nan 0.000 0.415 110 L N 3.499 124.800 121.223 0.129 0.000 2.318 110 L HA 0.529 4.862 4.340 -0.011 0.000 0.277 110 L C -0.395 176.482 176.870 0.011 0.000 1.008 110 L CA 0.210 55.069 54.840 0.031 0.000 0.846 110 L CB 1.365 43.447 42.059 0.037 0.000 1.220 110 L HN 0.439 nan 8.230 nan 0.000 0.423 111 T N 3.193 117.742 114.554 -0.008 0.000 2.795 111 T HA 0.531 4.874 4.350 -0.011 0.000 0.282 111 T C -0.016 174.685 174.700 0.002 0.000 0.980 111 T CA -0.300 61.793 62.100 -0.012 0.000 1.012 111 T CB 1.056 69.914 68.868 -0.016 0.000 0.936 111 T HN 0.637 nan 8.240 nan 0.000 0.457 112 S N 1.630 117.321 115.700 -0.015 0.000 2.525 112 S HA 0.588 5.052 4.470 -0.011 0.000 0.290 112 S C 0.821 175.418 174.600 -0.005 0.000 1.152 112 S CA -0.857 57.342 58.200 -0.002 0.000 1.072 112 S CB 1.267 64.450 63.200 -0.029 0.000 1.027 112 S HN 0.914 nan 8.310 nan 0.000 0.500 113 G N 2.424 111.237 108.800 0.021 0.000 2.254 113 G HA2 0.392 4.345 3.960 -0.011 0.000 0.253 113 G HA3 0.392 4.345 3.960 -0.011 0.000 0.253 113 G C 0.169 175.052 174.900 -0.028 0.000 1.246 113 G CA -0.069 45.030 45.100 -0.002 0.000 0.946 113 G HN 0.692 nan 8.290 nan 0.000 0.474 114 T N -0.669 113.862 114.554 -0.039 0.000 2.901 114 T HA 0.727 5.070 4.350 -0.011 0.000 0.293 114 T C 0.391 175.069 174.700 -0.036 0.000 1.084 114 T CA -0.248 61.822 62.100 -0.050 0.000 1.008 114 T CB 1.679 70.501 68.868 -0.077 0.000 1.170 114 T HN 0.762 nan 8.240 nan 0.000 0.509 115 T N -0.631 113.905 114.554 -0.030 0.000 2.868 115 T HA 0.329 4.672 4.350 -0.011 0.000 0.292 115 T C 1.090 175.791 174.700 0.001 0.000 1.028 115 T CA -0.337 61.755 62.100 -0.013 0.000 1.059 115 T CB 0.835 69.700 68.868 -0.005 0.000 0.991 115 T HN 0.722 nan 8.240 nan 0.000 0.531 116 E N 1.003 121.211 120.200 0.015 0.000 2.160 116 E HA -0.081 4.263 4.350 -0.011 0.000 0.195 116 E C 2.236 178.875 176.600 0.065 0.000 0.991 116 E CA 1.563 57.983 56.400 0.033 0.000 0.810 116 E CB -0.782 28.937 29.700 0.031 0.000 0.742 116 E HN 0.820 nan 8.360 nan 0.000 0.466 117 A N 0.338 123.199 122.820 0.068 0.000 2.015 117 A HA -0.104 4.209 4.320 -0.011 0.000 0.219 117 A C 1.510 179.208 177.584 0.190 0.000 1.163 117 A CA 1.290 53.399 52.037 0.119 0.000 0.646 117 A CB -0.124 18.931 19.000 0.092 0.000 0.806 117 A HN 0.173 nan 8.150 nan 0.000 0.448 118 N N -0.440 118.298 118.700 0.065 0.000 2.214 118 N HA 0.238 4.972 4.740 -0.011 0.000 0.214 118 N C 1.379 176.753 175.510 -0.226 0.000 1.132 118 N CA 0.726 53.716 53.050 -0.100 0.000 0.856 118 N CB 0.297 38.703 38.487 -0.135 0.000 1.020 118 N HN 0.411 nan 8.380 nan 0.000 0.509 119 A N 1.513 124.304 122.820 -0.049 0.000 1.986 119 A HA -0.155 4.159 4.320 -0.011 0.000 0.220 119 A C 1.947 179.497 177.584 -0.057 0.000 1.171 119 A CA 1.027 53.038 52.037 -0.044 0.000 0.640 119 A CB -0.983 18.037 19.000 0.034 0.000 0.811 119 A HN 0.660 nan 8.150 nan 0.000 0.451 120 W N 1.056 122.352 121.300 -0.007 0.000 2.392 120 W HA -0.119 4.536 4.660 -0.008 0.000 0.279 120 W C 0.899 177.413 176.519 -0.010 0.000 1.225 120 W CA 1.225 58.565 57.345 -0.009 0.000 1.233 120 W CB -0.477 28.977 29.460 -0.009 0.000 1.122 120 W HN 0.517 nan 8.180 nan 0.000 0.561 121 K N 1.271 121.110 120.400 -0.935 0.000 2.726 121 K HA 0.262 4.576 4.320 -0.011 0.000 0.209 121 K C 1.256 177.597 176.600 -0.433 0.000 1.082 121 K CA 0.548 56.334 56.287 -0.836 0.000 1.081 121 K CB -0.015 31.615 32.500 -1.451 0.000 0.830 121 K HN -0.047 nan 8.250 nan 0.000 0.470 122 S N -0.456 115.083 115.700 -0.269 0.000 2.461 122 S HA -0.022 4.442 4.470 -0.011 0.000 0.228 122 S C 0.481 175.019 174.600 -0.105 0.000 1.005 122 S CA 0.162 58.265 58.200 -0.161 0.000 0.942 122 S CB -0.215 62.924 63.200 -0.103 0.000 0.776 122 S HN 0.241 nan 8.310 nan 0.000 0.514 123 T N 2.571 117.070 114.554 -0.091 0.000 2.840 123 T HA 0.593 4.936 4.350 -0.011 0.000 0.287 123 T C -0.583 174.091 174.700 -0.043 0.000 0.991 123 T CA -0.640 61.430 62.100 -0.050 0.000 0.964 123 T CB 1.485 70.330 68.868 -0.039 0.000 0.954 123 T HN 0.177 nan 8.240 nan 0.000 0.438 124 L N 2.751 123.973 121.223 -0.003 0.000 2.357 124 L HA 0.784 5.118 4.340 -0.011 0.000 0.273 124 L C -0.053 176.778 176.870 -0.064 0.000 1.080 124 L CA -0.998 53.847 54.840 0.009 0.000 0.803 124 L CB 1.336 43.480 42.059 0.141 0.000 1.174 124 L HN 0.331 nan 8.230 nan 0.000 0.443 125 V N 1.476 121.231 119.914 -0.265 0.000 2.656 125 V HA 0.960 5.073 4.120 -0.011 0.000 0.307 125 V C -0.187 175.339 176.094 -0.946 0.000 1.051 125 V CA 0.128 62.117 62.300 -0.520 0.000 0.893 125 V CB 1.674 33.315 31.823 -0.304 0.000 0.999 125 V HN 0.857 nan 8.190 nan 0.000 0.426 126 G N 4.204 112.002 108.800 -1.670 0.000 2.749 126 G HA2 0.730 4.684 3.960 -0.011 0.000 0.300 126 G HA3 0.730 4.684 3.960 -0.011 0.000 0.300 126 G C -1.628 172.548 174.900 -1.206 0.000 1.352 126 G CA -0.382 43.720 45.100 -1.663 0.000 0.789 126 G HN 1.429 nan 8.290 nan 0.000 0.509 127 H N -1.458 117.251 119.070 -0.602 0.000 2.771 127 H HA 0.755 5.304 4.556 -0.012 0.000 0.361 127 H C -1.944 173.497 175.328 0.188 0.000 1.108 127 H CA -0.989 54.963 56.048 -0.160 0.000 1.201 127 H CB 2.474 32.175 29.762 -0.102 0.000 1.681 127 H HN 0.247 nan 8.280 nan 0.000 0.534 128 D N 2.205 122.848 120.400 0.404 0.000 2.649 128 D HA 0.325 4.958 4.640 -0.011 0.000 0.249 128 D C -0.604 175.781 176.300 0.142 0.000 1.112 128 D CA -0.536 53.615 54.000 0.252 0.000 0.850 128 D CB 2.260 43.229 40.800 0.282 0.000 1.399 128 D HN 0.628 nan 8.370 nan 0.000 0.503 129 T N 2.170 116.721 114.554 -0.006 0.000 2.772 129 T HA 0.433 4.777 4.350 -0.011 0.000 0.288 129 T C -0.299 174.353 174.700 -0.080 0.000 0.994 129 T CA -0.416 61.721 62.100 0.062 0.000 0.951 129 T CB 0.104 69.040 68.868 0.113 0.000 0.933 129 T HN 0.055 nan 8.240 nan 0.000 0.447 130 F N 1.655 121.747 119.950 0.235 0.000 2.422 130 F HA 0.610 5.131 4.527 -0.011 0.000 0.333 130 F C 1.094 177.163 175.800 0.448 0.000 1.095 130 F CA -0.531 57.653 58.000 0.308 0.000 1.038 130 F CB 1.858 40.978 39.000 0.200 0.000 1.156 130 F HN 0.352 nan 8.300 nan 0.000 0.483 131 T N 2.717 117.705 114.554 0.723 0.000 2.896 131 T HA 0.351 4.694 4.350 -0.011 0.000 0.297 131 T C -0.330 174.686 174.700 0.526 0.000 1.108 131 T CA -0.995 61.471 62.100 0.610 0.000 1.004 131 T CB 1.637 70.717 68.868 0.353 0.000 1.159 131 T HN 0.331 nan 8.240 nan 0.000 0.499 132 K N 0.000 120.521 120.400 0.202 0.000 2.780 132 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 132 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 132 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543