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 1swk_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN 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 4.240 3.960 0.467 0.000 0.244 16 G C 0.000 174.781 174.900 -0.198 0.000 0.946 16 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 17 I N 0.400 120.717 120.570 -0.421 0.000 2.480 17 I HA 0.037 4.487 4.170 0.467 0.000 0.251 17 I C 1.479 177.583 176.117 -0.021 0.000 1.124 17 I CA 0.803 61.957 61.300 -0.244 0.000 1.444 17 I CB -0.137 37.534 38.000 -0.548 0.000 1.098 17 I HN 0.332 nan 8.210 nan 0.000 0.428 18 T N 1.825 116.289 114.554 -0.150 0.000 2.908 18 T HA 0.399 5.029 4.350 0.467 0.000 0.301 18 T C 0.294 174.920 174.700 -0.123 0.000 1.019 18 T CA 0.828 62.840 62.100 -0.147 0.000 1.152 18 T CB 0.553 69.329 68.868 -0.153 0.000 0.966 18 T HN 0.660 nan 8.240 nan 0.000 0.540 19 G N 2.250 110.940 108.800 -0.184 0.000 2.350 19 G HA2 0.278 4.518 3.960 0.467 0.000 0.282 19 G HA3 0.278 4.518 3.960 0.467 0.000 0.282 19 G C -1.022 173.650 174.900 -0.380 0.000 1.314 19 G CA -0.951 43.968 45.100 -0.301 0.000 0.915 19 G HN 0.651 nan 8.290 nan 0.000 0.499 20 T N 1.020 115.280 114.554 -0.491 0.000 2.756 20 T HA 0.595 5.225 4.350 0.467 0.000 0.290 20 T C -1.060 173.269 174.700 -0.619 0.000 0.985 20 T CA 0.127 61.944 62.100 -0.471 0.000 0.955 20 T CB 0.577 69.235 68.868 -0.350 0.000 0.930 20 T HN 0.451 nan 8.240 nan 0.000 0.451 21 W N 2.134 123.137 121.300 -0.494 0.000 2.706 21 W HA 0.670 5.584 4.660 0.424 0.000 0.346 21 W C -0.940 175.382 176.519 -0.328 0.000 1.071 21 W CA -0.985 56.227 57.345 -0.222 0.000 1.206 21 W CB 1.039 30.529 29.460 0.049 0.000 1.413 21 W HN 0.538 nan 8.180 nan 0.000 0.542 22 Y N 2.022 122.622 120.300 0.499 0.000 2.462 22 Y HA 0.316 5.145 4.550 0.466 0.000 0.346 22 Y C 0.451 176.508 175.900 0.261 0.000 0.976 22 Y CA -1.253 57.040 58.100 0.321 0.000 1.044 22 Y CB 1.316 39.867 38.460 0.153 0.000 1.230 22 Y HN 0.430 nan 8.280 nan 0.000 0.455 23 N N 0.622 119.425 118.700 0.172 0.000 2.604 23 N HA 0.080 5.100 4.740 0.467 0.000 0.297 23 N C 0.837 176.340 175.510 -0.012 0.000 1.266 23 N CA -0.718 52.214 53.050 -0.197 0.000 0.961 23 N CB 0.379 38.470 38.487 -0.660 0.000 1.166 23 N HN 0.644 nan 8.380 nan 0.000 0.601 24 Q N -0.268 119.506 119.800 -0.044 0.000 2.364 24 Q HA -0.070 4.550 4.340 0.467 0.000 0.209 24 Q C 1.048 177.066 176.000 0.031 0.000 0.977 24 Q CA 1.429 57.243 55.803 0.017 0.000 0.885 24 Q CB -0.599 28.154 28.738 0.025 0.000 0.941 24 Q HN 0.758 nan 8.270 nan 0.000 0.464 25 L N -0.417 120.827 121.223 0.035 0.000 2.509 25 L HA 0.211 4.831 4.340 0.467 0.000 0.222 25 L C 1.346 178.252 176.870 0.061 0.000 1.123 25 L CA 0.533 55.404 54.840 0.051 0.000 0.856 25 L CB -0.128 41.972 42.059 0.068 0.000 0.985 25 L HN 0.474 nan 8.230 nan 0.000 0.456 26 G N -0.469 108.380 108.800 0.082 0.000 2.157 26 G HA2 -0.248 3.992 3.960 0.467 0.000 0.239 26 G HA3 -0.248 3.992 3.960 0.467 0.000 0.239 26 G C 0.250 175.235 174.900 0.142 0.000 0.982 26 G CA 0.187 45.351 45.100 0.107 0.000 0.650 26 G HN 0.313 nan 8.290 nan 0.000 0.527 27 S N 0.129 115.903 115.700 0.124 0.000 2.593 27 S HA 0.618 5.369 4.470 0.467 0.000 0.269 27 S C 0.277 174.906 174.600 0.050 0.000 1.334 27 S CA 0.302 58.541 58.200 0.064 0.000 1.015 27 S CB 1.664 64.894 63.200 0.051 0.000 0.912 27 S HN 0.427 nan 8.310 nan 0.000 0.541 28 T N 2.611 117.087 114.554 -0.131 0.000 2.792 28 T HA 0.463 5.094 4.350 0.467 0.000 0.280 28 T C -1.207 173.314 174.700 -0.297 0.000 0.990 28 T CA -0.319 61.681 62.100 -0.166 0.000 0.960 28 T CB 0.393 69.202 68.868 -0.098 0.000 0.939 28 T HN 0.469 nan 8.240 nan 0.000 0.439 29 F N 5.310 125.039 119.950 -0.369 0.000 2.382 29 F HA 0.629 5.431 4.527 0.457 0.000 0.361 29 F C -1.232 174.408 175.800 -0.267 0.000 1.109 29 F CA -1.944 55.827 58.000 -0.381 0.000 1.031 29 F CB 0.180 38.887 39.000 -0.488 0.000 1.234 29 F HN 0.422 nan 8.300 nan 0.000 0.445 30 I N 7.584 127.959 120.570 -0.325 0.000 2.330 30 I HA 0.471 4.921 4.170 0.467 0.000 0.289 30 I C -0.842 174.983 176.117 -0.488 0.000 1.001 30 I CA -0.889 60.177 61.300 -0.390 0.000 1.193 30 I CB 1.287 39.151 38.000 -0.227 0.000 1.345 30 I HN 0.354 nan 8.210 nan 0.000 0.461 31 V N 2.195 121.738 119.914 -0.619 0.000 2.914 31 V HA 0.645 5.046 4.120 0.467 0.000 0.314 31 V C -0.165 175.729 176.094 -0.334 0.000 1.084 31 V CA -0.572 61.395 62.300 -0.554 0.000 0.963 31 V CB 1.847 33.153 31.823 -0.861 0.000 1.025 31 V HN 0.620 nan 8.190 nan 0.000 0.432 32 T N 2.464 116.869 114.554 -0.247 0.000 2.807 32 T HA 0.720 5.351 4.350 0.467 0.000 0.279 32 T C -0.038 174.561 174.700 -0.169 0.000 0.993 32 T CA -0.137 61.855 62.100 -0.181 0.000 0.970 32 T CB 1.561 70.359 68.868 -0.118 0.000 0.950 32 T HN 1.198 nan 8.240 nan 0.000 0.441 33 A N 2.784 125.486 122.820 -0.198 0.000 2.260 33 A HA 0.712 5.313 4.320 0.467 0.000 0.312 33 A C 0.829 178.413 177.584 0.000 0.000 1.321 33 A CA -0.599 51.314 52.037 -0.208 0.000 0.928 33 A CB 0.031 18.700 19.000 -0.552 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.511 109.390 108.800 0.132 0.000 2.572 34 G HA2 0.463 4.703 3.960 0.467 0.000 0.261 34 G HA3 0.463 4.703 3.960 0.467 0.000 0.261 34 G C 1.007 176.008 174.900 0.168 0.000 1.197 34 G CA 0.103 45.274 45.100 0.117 0.000 0.870 34 G HN 1.263 nan 8.290 nan 0.000 0.548 35 A N 0.222 123.093 122.820 0.086 0.000 2.119 35 A HA 0.015 4.616 4.320 0.467 0.000 0.217 35 A C 1.813 179.406 177.584 0.015 0.000 1.153 35 A CA 1.713 53.790 52.037 0.067 0.000 0.692 35 A CB -0.151 18.869 19.000 0.034 0.000 0.799 35 A HN 0.652 nan 8.150 nan 0.000 0.458 36 D N -1.721 118.686 120.400 0.011 0.000 2.349 36 D HA 0.203 5.123 4.640 0.467 0.000 0.224 36 D C 1.159 177.404 176.300 -0.092 0.000 1.029 36 D CA 0.912 54.895 54.000 -0.030 0.000 0.879 36 D CB -0.570 40.226 40.800 -0.007 0.000 0.906 36 D HN 0.726 nan 8.370 nan 0.000 0.528 37 G N -0.401 108.300 108.800 -0.166 0.000 2.157 37 G HA2 -0.123 4.118 3.960 0.467 0.000 0.239 37 G HA3 -0.123 4.118 3.960 0.467 0.000 0.239 37 G C 0.407 175.274 174.900 -0.055 0.000 0.982 37 G CA 0.115 44.949 45.100 -0.443 0.000 0.650 37 G HN 0.811 nan 8.290 nan 0.000 0.527 38 A N -0.218 122.672 122.820 0.116 0.000 2.316 38 A HA 0.811 5.411 4.320 0.467 0.000 0.284 38 A C -0.338 177.382 177.584 0.227 0.000 1.115 38 A CA -0.165 51.964 52.037 0.152 0.000 0.812 38 A CB 1.058 20.108 19.000 0.082 0.000 1.064 38 A HN 0.897 nan 8.150 nan 0.000 0.489 39 L N 2.039 123.361 121.223 0.166 0.000 2.356 39 L HA 0.683 5.303 4.340 0.467 0.000 0.277 39 L C 0.331 177.222 176.870 0.035 0.000 0.996 39 L CA 0.367 55.254 54.840 0.079 0.000 0.822 39 L CB 1.829 43.958 42.059 0.116 0.000 1.256 39 L HN 0.938 nan 8.230 nan 0.000 0.413 40 T N 0.254 114.791 114.554 -0.029 0.000 2.916 40 T HA 0.990 5.620 4.350 0.467 0.000 0.305 40 T C -0.255 174.394 174.700 -0.086 0.000 1.119 40 T CA -0.187 61.896 62.100 -0.029 0.000 1.008 40 T CB 2.225 71.084 68.868 -0.015 0.000 1.129 40 T HN 0.968 nan 8.240 nan 0.000 0.480 41 G N 0.947 109.710 108.800 -0.061 0.000 2.367 41 G HA2 0.565 4.806 3.960 0.467 0.000 0.272 41 G HA3 0.565 4.806 3.960 0.467 0.000 0.272 41 G C -0.789 174.098 174.900 -0.022 0.000 1.271 41 G CA -0.046 45.002 45.100 -0.087 0.000 0.893 41 G HN 1.623 nan 8.290 nan 0.000 0.485 42 T N -2.784 111.760 114.554 -0.017 0.000 2.901 42 T HA 0.723 5.353 4.350 0.467 0.000 0.293 42 T C -1.660 173.127 174.700 0.145 0.000 1.084 42 T CA -0.677 61.465 62.100 0.069 0.000 1.008 42 T CB 2.550 71.441 68.868 0.038 0.000 1.170 42 T HN 1.186 nan 8.240 nan 0.000 0.509 43 Y N 0.144 120.504 120.300 0.101 0.000 2.406 43 Y HA 0.595 5.424 4.550 0.464 0.000 0.340 43 Y C -0.611 175.452 175.900 0.272 0.000 0.975 43 Y CA -0.745 57.446 58.100 0.151 0.000 1.056 43 Y CB 2.042 40.573 38.460 0.118 0.000 1.210 43 Y HN 0.982 nan 8.280 nan 0.000 0.448 44 E N 3.808 124.012 120.200 0.006 0.000 2.216 44 E HA 0.379 5.010 4.350 0.467 0.000 0.260 44 E C -1.497 175.162 176.600 0.097 0.000 0.880 44 E CA -0.510 55.988 56.400 0.164 0.000 0.765 44 E CB 1.334 31.081 29.700 0.078 0.000 1.174 44 E HN 0.508 nan 8.360 nan 0.000 0.417 45 S N 2.853 118.762 115.700 0.349 0.000 2.499 45 S HA 0.453 5.204 4.470 0.467 0.000 0.279 45 S C 0.799 175.492 174.600 0.156 0.000 1.219 45 S CA 0.134 58.506 58.200 0.286 0.000 1.062 45 S CB 1.250 64.632 63.200 0.303 0.000 0.978 45 S HN 0.668 nan 8.310 nan 0.000 0.489 46 A N 4.183 127.069 122.820 0.109 0.000 2.067 46 A HA 0.272 4.873 4.320 0.467 0.000 0.217 46 A C 0.863 178.475 177.584 0.046 0.000 1.156 46 A CA 1.084 53.165 52.037 0.072 0.000 0.683 46 A CB -0.383 18.659 19.000 0.069 0.000 0.808 46 A HN 1.116 nan 8.150 nan 0.000 0.455 47 V N -5.486 114.447 119.914 0.032 0.000 3.074 47 V HA 0.867 5.268 4.120 0.467 0.000 0.314 47 V C 0.421 176.473 176.094 -0.071 0.000 1.117 47 V CA -0.317 61.976 62.300 -0.012 0.000 1.014 47 V CB 0.731 32.545 31.823 -0.016 0.000 1.057 47 V HN 1.917 nan 8.190 nan 0.000 0.438 48 G N 2.116 110.864 108.800 -0.086 0.000 2.632 48 G HA2 -0.229 4.012 3.960 0.467 0.000 0.224 48 G HA3 -0.229 4.012 3.960 0.467 0.000 0.224 48 G C -0.260 174.573 174.900 -0.111 0.000 1.341 48 G CA 0.330 45.348 45.100 -0.137 0.000 0.880 48 G HN 1.863 nan 8.290 nan 0.000 0.566 49 N N 1.402 120.013 118.700 -0.148 0.000 3.188 49 N HA 0.610 5.630 4.740 0.467 0.000 0.279 49 N C 0.006 175.492 175.510 -0.040 0.000 1.213 49 N CA 1.005 54.009 53.050 -0.077 0.000 1.138 49 N CB -0.306 38.140 38.487 -0.069 0.000 1.417 49 N HN 1.475 nan 8.380 nan 0.000 0.526 50 A N 1.839 124.677 122.820 0.030 0.000 2.574 50 A HA 0.670 5.270 4.320 0.467 0.000 0.297 50 A C -1.285 176.439 177.584 0.234 0.000 1.062 50 A CA -0.832 51.328 52.037 0.205 0.000 0.686 50 A CB 1.180 20.247 19.000 0.112 0.000 1.285 50 A HN 0.553 nan 8.150 nan 0.000 0.403 51 E N 1.125 121.510 120.200 0.310 0.000 2.343 51 E HA 0.699 5.330 4.350 0.467 0.000 0.278 51 E C -0.160 176.484 176.600 0.072 0.000 0.910 51 E CA -0.242 56.239 56.400 0.136 0.000 0.757 51 E CB 1.602 31.304 29.700 0.003 0.000 1.218 51 E HN 1.428 nan 8.360 nan 0.000 0.435 52 S N 0.283 115.972 115.700 -0.017 0.000 3.569 52 S HA -0.207 4.543 4.470 0.467 0.000 0.635 52 S C -0.412 174.191 174.600 0.005 0.000 2.396 52 S CA 0.632 58.791 58.200 -0.069 0.000 2.612 52 S CB -0.199 62.887 63.200 -0.191 0.000 0.331 52 S HN 0.725 nan 8.310 nan 0.000 1.764 53 R N -0.369 120.090 120.500 -0.067 0.000 2.668 53 R HA 0.688 5.308 4.340 0.467 0.000 0.279 53 R C -1.384 174.756 176.300 -0.267 0.000 0.976 53 R CA -0.279 55.813 56.100 -0.013 0.000 0.978 53 R CB 0.921 31.235 30.300 0.024 0.000 1.133 53 R HN 0.475 nan 8.270 nan 0.000 0.484 54 Y N 0.198 120.574 120.300 0.126 0.000 2.462 54 Y HA 0.325 5.155 4.550 0.466 0.000 0.346 54 Y C -0.184 175.741 175.900 0.042 0.000 0.976 54 Y CA -1.020 57.118 58.100 0.064 0.000 1.044 54 Y CB 1.683 40.139 38.460 -0.007 0.000 1.230 54 Y HN 0.173 nan 8.280 nan 0.000 0.455 55 V N 4.990 124.990 119.914 0.143 0.000 2.655 55 V HA 0.142 4.543 4.120 0.467 0.000 0.300 55 V C -0.086 176.066 176.094 0.097 0.000 1.044 55 V CA -0.111 62.243 62.300 0.090 0.000 1.095 55 V CB 0.399 32.255 31.823 0.056 0.000 0.952 55 V HN 0.593 nan 8.190 nan 0.000 0.485 56 L N 3.351 124.628 121.223 0.089 0.000 2.323 56 L HA 1.015 5.636 4.340 0.467 0.000 0.265 56 L C -0.388 176.539 176.870 0.095 0.000 1.012 56 L CA -0.105 54.801 54.840 0.111 0.000 0.820 56 L CB 2.397 44.525 42.059 0.115 0.000 1.334 56 L HN 0.532 nan 8.230 nan 0.000 0.427 57 T N 0.350 114.991 114.554 0.146 0.000 2.923 57 T HA 0.871 5.502 4.350 0.467 0.000 0.311 57 T C -0.583 174.241 174.700 0.207 0.000 1.183 57 T CA 0.097 62.276 62.100 0.132 0.000 1.020 57 T CB 1.448 70.371 68.868 0.091 0.000 1.165 57 T HN 1.317 nan 8.240 nan 0.000 0.482 58 G N 2.562 111.479 108.800 0.196 0.000 2.606 58 G HA2 0.729 4.970 3.960 0.467 0.000 0.300 58 G HA3 0.729 4.970 3.960 0.467 0.000 0.300 58 G C -1.981 173.044 174.900 0.208 0.000 1.360 58 G CA -0.787 44.466 45.100 0.255 0.000 0.783 58 G HN 0.701 nan 8.290 nan 0.000 0.484 59 R N -1.174 119.463 120.500 0.228 0.000 2.808 59 R HA 0.627 5.247 4.340 0.467 0.000 0.272 59 R C -1.592 174.878 176.300 0.284 0.000 0.995 59 R CA -0.702 55.517 56.100 0.199 0.000 0.917 59 R CB 1.838 32.196 30.300 0.097 0.000 1.217 59 R HN 0.892 nan 8.270 nan 0.000 0.471 60 Y N -2.313 118.026 120.300 0.064 0.000 2.625 60 Y HA 0.422 5.249 4.550 0.461 0.000 0.338 60 Y C -0.937 174.989 175.900 0.043 0.000 1.123 60 Y CA -1.569 56.568 58.100 0.062 0.000 1.046 60 Y CB 1.013 39.502 38.460 0.047 0.000 1.299 60 Y HN 0.428 nan 8.280 nan 0.000 0.464 61 D N 1.365 121.780 120.400 0.027 0.000 2.338 61 D HA 0.131 5.051 4.640 0.467 0.000 0.255 61 D C 0.732 176.940 176.300 -0.155 0.000 1.237 61 D CA 0.536 54.490 54.000 -0.075 0.000 0.883 61 D CB 1.010 41.839 40.800 0.048 0.000 1.087 61 D HN 0.698 nan 8.370 nan 0.000 0.485 62 S N 2.336 117.819 115.700 -0.361 0.000 2.593 62 S HA 0.239 4.990 4.470 0.467 0.000 0.217 62 S C 0.775 175.347 174.600 -0.047 0.000 0.966 62 S CA -0.067 57.969 58.200 -0.273 0.000 0.914 62 S CB 0.279 63.256 63.200 -0.371 0.000 0.776 62 S HN 0.448 nan 8.310 nan 0.000 0.523 63 A N 2.279 125.086 122.820 -0.022 0.000 3.410 63 A HA 0.558 5.158 4.320 0.467 0.000 0.276 63 A C -2.622 174.983 177.584 0.034 0.000 0.995 63 A CA -1.170 50.875 52.037 0.014 0.000 0.934 63 A CB 0.281 19.279 19.000 -0.004 0.000 1.191 63 A HN 0.403 nan 8.150 nan 0.000 0.511 64 P HA 0.392 nan 4.420 nan 0.000 0.273 64 P C 0.425 177.763 177.300 0.064 0.000 1.250 64 P CA 0.044 63.189 63.100 0.076 0.000 0.793 64 P CB 0.708 32.478 31.700 0.117 0.000 1.011 65 A N 0.850 123.706 122.820 0.060 0.000 2.406 65 A HA 0.345 4.946 4.320 0.467 0.000 0.243 65 A C 1.039 178.658 177.584 0.059 0.000 1.082 65 A CA 0.360 52.428 52.037 0.051 0.000 0.786 65 A CB -0.585 18.442 19.000 0.045 0.000 1.029 65 A HN 0.639 nan 8.150 nan 0.000 0.495 66 T N -1.867 112.717 114.554 0.050 0.000 3.248 66 T HA 0.224 4.854 4.350 0.467 0.000 0.271 66 T C -0.119 174.609 174.700 0.045 0.000 1.005 66 T CA 0.348 62.480 62.100 0.053 0.000 0.902 66 T CB -0.309 68.588 68.868 0.048 0.000 1.102 66 T HN 0.660 nan 8.240 nan 0.000 0.548 67 D N 0.661 121.087 120.400 0.042 0.000 2.336 67 D HA 0.342 5.262 4.640 0.467 0.000 0.228 67 D C 1.614 177.935 176.300 0.035 0.000 1.120 67 D CA 0.159 54.179 54.000 0.034 0.000 0.839 67 D CB -0.480 40.337 40.800 0.030 0.000 0.932 67 D HN 0.507 nan 8.370 nan 0.000 0.509 68 G N -0.914 107.911 108.800 0.041 0.000 2.201 68 G HA2 -0.238 4.003 3.960 0.467 0.000 0.212 68 G HA3 -0.238 4.003 3.960 0.467 0.000 0.212 68 G C 0.388 175.313 174.900 0.042 0.000 0.994 68 G CA -0.026 45.097 45.100 0.038 0.000 0.644 68 G HN 0.368 nan 8.290 nan 0.000 0.508 69 S N 0.870 116.599 115.700 0.048 0.000 2.576 69 S HA 0.566 5.316 4.470 0.467 0.000 0.276 69 S C 1.130 175.774 174.600 0.074 0.000 1.339 69 S CA 0.274 58.507 58.200 0.054 0.000 1.039 69 S CB 1.212 64.445 63.200 0.054 0.000 0.902 69 S HN 1.164 nan 8.310 nan 0.000 0.516 70 G N 1.219 110.065 108.800 0.076 0.000 2.621 70 G HA2 0.399 4.640 3.960 0.467 0.000 0.271 70 G HA3 0.399 4.640 3.960 0.467 0.000 0.271 70 G C -0.634 174.355 174.900 0.148 0.000 1.236 70 G CA -0.413 44.751 45.100 0.107 0.000 0.958 70 G HN 0.581 nan 8.290 nan 0.000 0.512 71 T N 0.693 115.378 114.554 0.218 0.000 2.756 71 T HA 0.560 5.190 4.350 0.467 0.000 0.290 71 T C 0.493 175.323 174.700 0.216 0.000 0.985 71 T CA -0.015 62.225 62.100 0.233 0.000 0.955 71 T CB 1.101 70.150 68.868 0.303 0.000 0.930 71 T HN 0.799 nan 8.240 nan 0.000 0.451 72 A N 3.979 126.902 122.820 0.171 0.000 2.388 72 A HA 0.733 5.334 4.320 0.467 0.000 0.257 72 A C -0.330 177.371 177.584 0.196 0.000 1.095 72 A CA -0.369 51.761 52.037 0.155 0.000 0.791 72 A CB -0.226 18.838 19.000 0.108 0.000 1.029 72 A HN 0.810 nan 8.150 nan 0.000 0.489 73 L N -0.814 120.528 121.223 0.197 0.000 2.671 73 L HA 1.005 5.625 4.340 0.467 0.000 0.259 73 L C -0.187 176.816 176.870 0.221 0.000 1.021 73 L CA -0.127 54.862 54.840 0.248 0.000 0.871 73 L CB 1.310 43.548 42.059 0.298 0.000 1.472 73 L HN 1.115 nan 8.230 nan 0.000 0.410 74 G N -1.006 107.951 108.800 0.261 0.000 2.698 74 G HA2 0.710 4.950 3.960 0.467 0.000 0.293 74 G HA3 0.710 4.950 3.960 0.467 0.000 0.293 74 G C -2.378 172.734 174.900 0.354 0.000 1.437 74 G CA -0.210 45.003 45.100 0.189 0.000 0.852 74 G HN 1.378 nan 8.290 nan 0.000 0.499 75 W N -0.538 120.814 121.300 0.085 0.000 3.025 75 W HA 0.810 5.745 4.660 0.457 0.000 0.343 75 W C -1.091 175.513 176.519 0.140 0.000 1.246 75 W CA -1.231 56.155 57.345 0.069 0.000 1.178 75 W CB 1.093 30.549 29.460 -0.008 0.000 1.463 75 W HN 0.609 nan 8.180 nan 0.000 0.578 76 T N 1.628 116.365 114.554 0.306 0.000 2.893 76 T HA 0.622 5.253 4.350 0.467 0.000 0.293 76 T C -1.562 173.261 174.700 0.206 0.000 1.027 76 T CA -0.656 61.544 62.100 0.167 0.000 0.988 76 T CB 1.906 70.821 68.868 0.078 0.000 1.043 76 T HN 0.447 nan 8.240 nan 0.000 0.461 77 V N 2.131 122.095 119.914 0.084 0.000 2.482 77 V HA 0.703 5.103 4.120 0.467 0.000 0.295 77 V C -0.063 175.827 176.094 -0.340 0.000 1.026 77 V CA -0.971 61.229 62.300 -0.166 0.000 0.856 77 V CB 1.513 33.101 31.823 -0.391 0.000 1.001 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 4.555 127.240 122.820 -0.225 0.000 2.320 78 A HA 0.699 5.300 4.320 0.467 0.000 0.287 78 A C -0.318 177.090 177.584 -0.292 0.000 1.181 78 A CA -0.193 51.741 52.037 -0.172 0.000 0.831 78 A CB -0.064 18.922 19.000 -0.024 0.000 1.102 78 A HN 0.698 nan 8.150 nan 0.000 0.513 79 F N 1.950 121.825 119.950 -0.125 0.000 2.705 79 F HA 0.223 5.030 4.527 0.466 0.000 0.355 79 F C 1.004 176.816 175.800 0.021 0.000 1.172 79 F CA 0.618 58.413 58.000 -0.343 0.000 1.332 79 F CB -0.045 38.706 39.000 -0.415 0.000 1.621 79 F HN 0.566 nan 8.300 nan 0.000 0.605 80 K N 2.149 122.754 120.400 0.341 0.000 2.545 80 K HA 0.388 4.989 4.320 0.467 0.000 0.252 80 K C -0.776 176.019 176.600 0.325 0.000 0.948 80 K CA -0.572 55.904 56.287 0.314 0.000 0.827 80 K CB 0.946 33.530 32.500 0.140 0.000 1.128 80 K HN 0.320 nan 8.250 nan 0.000 0.429 81 N N 2.018 120.842 118.700 0.207 0.000 3.379 81 N HA 0.225 5.246 4.740 0.467 0.000 0.350 81 N C -0.078 175.381 175.510 -0.086 0.000 1.553 81 N CA -0.728 52.291 53.050 -0.052 0.000 0.712 81 N CB 0.000 38.267 38.487 -0.367 0.000 1.880 81 N HN 0.364 nan 8.380 nan 0.000 0.648 82 N N -1.405 117.149 118.700 -0.243 0.000 2.494 82 N HA 0.049 5.069 4.740 0.467 0.000 0.182 82 N C 0.375 175.652 175.510 -0.389 0.000 1.076 82 N CA 0.627 53.467 53.050 -0.351 0.000 0.908 82 N CB -0.196 37.986 38.487 -0.508 0.000 0.967 82 N HN 0.442 nan 8.380 nan 0.000 0.449 83 Y N -0.189 120.090 120.300 -0.036 0.000 2.343 83 Y HA 0.280 5.110 4.550 0.467 0.000 0.294 83 Y C 1.131 177.046 175.900 0.024 0.000 1.122 83 Y CA 0.252 58.346 58.100 -0.010 0.000 1.173 83 Y CB 0.463 38.910 38.460 -0.023 0.000 1.077 83 Y HN -0.172 nan 8.280 nan 0.000 0.542 84 R N -0.017 120.598 120.500 0.192 0.000 2.680 84 R HA 0.343 4.963 4.340 0.467 0.000 0.269 84 R C -2.040 174.350 176.300 0.150 0.000 1.026 84 R CA -0.700 55.500 56.100 0.167 0.000 0.889 84 R CB 1.236 31.669 30.300 0.222 0.000 1.241 84 R HN -0.080 nan 8.270 nan 0.000 0.463 85 N N 1.468 120.187 118.700 0.031 0.000 2.504 85 N HA 0.359 5.380 4.740 0.467 0.000 0.280 85 N C -0.707 174.646 175.510 -0.263 0.000 1.052 85 N CA -0.169 52.818 53.050 -0.105 0.000 0.887 85 N CB 2.105 40.461 38.487 -0.219 0.000 1.323 85 N HN 0.673 nan 8.380 nan 0.000 0.509 86 A N 2.232 124.971 122.820 -0.135 0.000 2.218 86 A HA 0.112 4.712 4.320 0.467 0.000 0.209 86 A C 0.057 177.587 177.584 -0.090 0.000 1.168 86 A CA 0.232 52.202 52.037 -0.112 0.000 0.804 86 A CB -0.513 18.456 19.000 -0.053 0.000 0.834 86 A HN 0.813 nan 8.150 nan 0.000 0.482 87 H N 0.317 119.425 119.070 0.063 0.000 2.692 87 H HA -0.145 4.692 4.556 0.467 0.000 0.316 87 H C 0.100 175.445 175.328 0.027 0.000 1.176 87 H CA 0.779 56.850 56.048 0.040 0.000 1.142 87 H CB -2.145 27.628 29.762 0.020 0.000 1.475 87 H HN 0.798 nan 8.280 nan 0.000 0.423 88 S N -1.691 114.082 115.700 0.122 0.000 2.579 88 S HA 0.915 5.665 4.470 0.467 0.000 0.272 88 S C -0.604 174.080 174.600 0.140 0.000 1.141 88 S CA -0.414 57.842 58.200 0.094 0.000 0.843 88 S CB 3.310 66.525 63.200 0.026 0.000 1.122 88 S HN 0.866 nan 8.310 nan 0.000 0.468 89 A N 1.095 123.966 122.820 0.085 0.000 2.455 89 A HA 0.842 5.443 4.320 0.467 0.000 0.300 89 A C -0.542 177.025 177.584 -0.027 0.000 1.040 89 A CA -0.699 51.362 52.037 0.040 0.000 0.697 89 A CB 1.712 20.712 19.000 0.000 0.000 1.265 89 A HN 0.842 nan 8.150 nan 0.000 0.407 90 T N 1.817 116.314 114.554 -0.095 0.000 2.876 90 T HA 0.748 5.379 4.350 0.467 0.000 0.289 90 T C -0.211 174.223 174.700 -0.443 0.000 1.014 90 T CA -0.205 61.676 62.100 -0.364 0.000 0.986 90 T CB 1.624 70.074 68.868 -0.696 0.000 1.021 90 T HN 1.030 nan 8.240 nan 0.000 0.458 91 T N -0.053 114.224 114.554 -0.461 0.000 2.824 91 T HA 0.619 5.249 4.350 0.467 0.000 0.282 91 T C -1.084 173.322 174.700 -0.490 0.000 0.993 91 T CA -0.854 61.039 62.100 -0.345 0.000 0.967 91 T CB 1.159 69.924 68.868 -0.172 0.000 0.960 91 T HN 0.543 nan 8.240 nan 0.000 0.441 92 W N 1.865 122.765 121.300 -0.667 0.000 2.429 92 W HA 0.579 5.521 4.660 0.469 0.000 0.314 92 W C 0.080 176.256 176.519 -0.572 0.000 1.062 92 W CA -0.830 56.085 57.345 -0.716 0.000 1.211 92 W CB 2.156 30.686 29.460 -1.551 0.000 1.305 92 W HN 0.686 nan 8.180 nan 0.000 0.476 93 S N 1.900 117.545 115.700 -0.091 0.000 2.502 93 S HA 0.878 5.628 4.470 0.467 0.000 0.304 93 S C -0.034 174.588 174.600 0.035 0.000 1.097 93 S CA 0.012 58.193 58.200 -0.031 0.000 1.045 93 S CB 1.371 64.556 63.200 -0.025 0.000 1.019 93 S HN 0.763 nan 8.310 nan 0.000 0.481 94 G N 2.787 111.633 108.800 0.076 0.000 2.364 94 G HA2 0.497 4.738 3.960 0.467 0.000 0.286 94 G HA3 0.497 4.738 3.960 0.467 0.000 0.286 94 G C -2.232 172.752 174.900 0.140 0.000 1.241 94 G CA -0.667 44.502 45.100 0.114 0.000 0.887 94 G HN 0.862 nan 8.290 nan 0.000 0.484 95 Q N -1.301 118.590 119.800 0.152 0.000 2.340 95 Q HA 0.566 5.187 4.340 0.467 0.000 0.276 95 Q C -1.836 174.267 176.000 0.172 0.000 1.048 95 Q CA -1.066 54.835 55.803 0.163 0.000 0.832 95 Q CB 2.570 31.384 28.738 0.126 0.000 1.373 95 Q HN 0.755 nan 8.270 nan 0.000 0.409 96 Y N 1.919 122.262 120.300 0.072 0.000 2.436 96 Y HA 0.421 5.024 4.550 0.089 0.000 0.336 96 Y C -1.208 174.743 175.900 0.085 0.000 1.049 96 Y CA -0.225 57.905 58.100 0.049 0.000 1.294 96 Y CB 0.918 39.397 38.460 0.032 0.000 1.179 96 Y HN 0.506 nan 8.280 nan 0.000 0.520 97 V N 6.604 126.269 119.914 -0.415 0.000 2.357 97 V HA 0.358 4.758 4.120 0.467 0.000 0.284 97 V C 0.606 176.354 176.094 -0.576 0.000 1.018 97 V CA -0.291 61.808 62.300 -0.335 0.000 0.841 97 V CB 1.390 33.144 31.823 -0.116 0.000 0.991 97 V HN 1.016 nan 8.190 nan 0.000 0.437 98 G N 3.621 112.175 108.800 -0.410 0.000 3.939 98 G HA2 0.470 4.711 3.960 0.467 0.000 0.268 98 G HA3 0.470 4.711 3.960 0.467 0.000 0.268 98 G C 0.637 175.508 174.900 -0.047 0.000 1.172 98 G CA 0.322 45.299 45.100 -0.205 0.000 1.614 98 G HN 0.860 nan 8.290 nan 0.000 0.639 99 G N 0.536 109.299 108.800 -0.061 0.000 2.580 99 G HA2 0.394 4.635 3.960 0.467 0.000 0.225 99 G HA3 0.394 4.635 3.960 0.467 0.000 0.225 99 G C 1.591 176.498 174.900 0.012 0.000 1.521 99 G CA 0.435 45.529 45.100 -0.009 0.000 1.068 99 G HN 0.492 nan 8.290 nan 0.000 0.564 100 A N -0.841 121.990 122.820 0.017 0.000 2.019 100 A HA 0.139 4.740 4.320 0.467 0.000 0.219 100 A C 1.168 178.768 177.584 0.028 0.000 1.164 100 A CA 1.927 53.978 52.037 0.023 0.000 0.644 100 A CB -0.557 18.456 19.000 0.021 0.000 0.805 100 A HN 0.726 nan 8.150 nan 0.000 0.449 101 E N -1.298 118.920 120.200 0.030 0.000 2.256 101 E HA 0.685 5.315 4.350 0.467 0.000 0.267 101 E C -0.594 176.037 176.600 0.052 0.000 0.892 101 E CA -0.728 55.700 56.400 0.046 0.000 0.775 101 E CB 1.650 31.385 29.700 0.058 0.000 1.207 101 E HN 0.154 nan 8.360 nan 0.000 0.420 102 A N 3.088 125.967 122.820 0.099 0.000 2.409 102 A HA 0.454 5.055 4.320 0.467 0.000 0.267 102 A C -0.201 177.578 177.584 0.325 0.000 1.127 102 A CA -0.294 51.856 52.037 0.188 0.000 0.795 102 A CB 0.237 19.406 19.000 0.281 0.000 1.061 102 A HN 0.647 nan 8.150 nan 0.000 0.502 103 R N 1.907 122.534 120.500 0.211 0.000 2.626 103 R HA 0.593 5.213 4.340 0.467 0.000 0.274 103 R C -1.870 174.481 176.300 0.087 0.000 1.031 103 R CA -0.601 55.653 56.100 0.257 0.000 0.898 103 R CB 1.552 31.932 30.300 0.134 0.000 1.222 103 R HN 0.710 nan 8.270 nan 0.000 0.455 104 I N 3.528 124.174 120.570 0.127 0.000 2.411 104 I HA 0.305 4.755 4.170 0.467 0.000 0.284 104 I C -0.783 175.501 176.117 0.278 0.000 1.012 104 I CA -0.915 60.450 61.300 0.108 0.000 1.119 104 I CB 1.735 39.676 38.000 -0.099 0.000 1.261 104 I HN 0.356 nan 8.210 nan 0.000 0.448 105 N N 4.930 123.756 118.700 0.209 0.000 2.419 105 N HA 0.501 5.522 4.740 0.467 0.000 0.277 105 N C -0.359 175.293 175.510 0.238 0.000 1.006 105 N CA -0.287 52.892 53.050 0.216 0.000 0.923 105 N CB 2.038 40.606 38.487 0.134 0.000 1.140 105 N HN 0.631 nan 8.380 nan 0.000 0.488 106 T N -1.280 113.454 114.554 0.301 0.000 2.883 106 T HA 0.494 5.125 4.350 0.467 0.000 0.296 106 T C -0.653 174.186 174.700 0.233 0.000 1.117 106 T CA -0.925 61.347 62.100 0.287 0.000 1.006 106 T CB 2.113 71.245 68.868 0.439 0.000 1.191 106 T HN 0.238 nan 8.240 nan 0.000 0.508 107 Q N 0.853 120.727 119.800 0.123 0.000 2.348 107 Q HA 0.532 5.153 4.340 0.467 0.000 0.271 107 Q C -1.045 174.930 176.000 -0.041 0.000 1.067 107 Q CA -0.930 54.862 55.803 -0.018 0.000 0.839 107 Q CB 2.601 31.291 28.738 -0.080 0.000 1.354 107 Q HN 0.866 nan 8.270 nan 0.000 0.447 108 W N 1.275 122.461 121.300 -0.189 0.000 3.029 108 W HA 0.711 5.649 4.660 0.462 0.000 0.339 108 W C -1.989 174.324 176.519 -0.343 0.000 1.198 108 W CA -1.027 56.059 57.345 -0.433 0.000 1.148 108 W CB 0.761 29.686 29.460 -0.892 0.000 1.451 108 W HN 0.409 nan 8.180 nan 0.000 0.564 109 L N 3.374 124.608 121.223 0.019 0.000 2.376 109 L HA 0.417 5.038 4.340 0.467 0.000 0.275 109 L C -0.930 175.943 176.870 0.004 0.000 0.987 109 L CA -0.984 53.867 54.840 0.019 0.000 0.828 109 L CB 1.759 43.780 42.059 -0.064 0.000 1.249 109 L HN 0.231 nan 8.230 nan 0.000 0.409 110 L N 3.100 124.381 121.223 0.097 0.000 2.298 110 L HA 0.595 5.216 4.340 0.467 0.000 0.284 110 L C -0.384 176.470 176.870 -0.028 0.000 1.013 110 L CA 0.271 55.090 54.840 -0.035 0.000 0.824 110 L CB 1.612 43.636 42.059 -0.057 0.000 1.221 110 L HN 0.468 nan 8.230 nan 0.000 0.418 111 T N 3.491 118.019 114.554 -0.043 0.000 2.779 111 T HA 0.505 5.136 4.350 0.467 0.000 0.280 111 T C -0.176 174.509 174.700 -0.025 0.000 0.987 111 T CA -0.313 61.766 62.100 -0.035 0.000 0.966 111 T CB 1.095 69.945 68.868 -0.031 0.000 0.933 111 T HN 0.641 nan 8.240 nan 0.000 0.442 112 S N 1.715 117.395 115.700 -0.032 0.000 2.541 112 S HA 0.592 5.343 4.470 0.467 0.000 0.283 112 S C 0.818 175.412 174.600 -0.012 0.000 1.196 112 S CA -0.810 57.382 58.200 -0.014 0.000 1.062 112 S CB 1.181 64.360 63.200 -0.035 0.000 1.009 112 S HN 0.895 nan 8.310 nan 0.000 0.502 113 G N 2.078 110.888 108.800 0.016 0.000 2.313 113 G HA2 0.425 4.665 3.960 0.467 0.000 0.250 113 G HA3 0.425 4.665 3.960 0.467 0.000 0.250 113 G C 0.087 174.967 174.900 -0.034 0.000 1.281 113 G CA -0.123 44.970 45.100 -0.012 0.000 0.917 113 G HN 0.701 nan 8.290 nan 0.000 0.501 114 T N -0.786 113.740 114.554 -0.046 0.000 2.896 114 T HA 0.720 5.350 4.350 0.467 0.000 0.297 114 T C 0.389 175.065 174.700 -0.040 0.000 1.108 114 T CA -0.164 61.903 62.100 -0.054 0.000 1.004 114 T CB 1.647 70.467 68.868 -0.080 0.000 1.159 114 T HN 0.806 nan 8.240 nan 0.000 0.499 115 T N -0.468 114.066 114.554 -0.033 0.000 2.816 115 T HA 0.368 4.999 4.350 0.467 0.000 0.282 115 T C 1.132 175.832 174.700 -0.000 0.000 0.993 115 T CA -0.285 61.806 62.100 -0.015 0.000 0.994 115 T CB 0.784 69.648 68.868 -0.006 0.000 1.025 115 T HN 0.760 nan 8.240 nan 0.000 0.529 116 E N 0.578 120.786 120.200 0.013 0.000 2.110 116 E HA -0.052 4.578 4.350 0.467 0.000 0.193 116 E C 2.341 178.978 176.600 0.062 0.000 0.988 116 E CA 1.452 57.870 56.400 0.030 0.000 0.804 116 E CB -0.814 28.903 29.700 0.027 0.000 0.745 116 E HN 0.789 nan 8.360 nan 0.000 0.458 117 A N 0.651 123.509 122.820 0.063 0.000 1.986 117 A HA -0.197 4.404 4.320 0.467 0.000 0.220 117 A C 1.595 179.277 177.584 0.163 0.000 1.171 117 A CA 1.815 53.915 52.037 0.106 0.000 0.640 117 A CB -0.326 18.721 19.000 0.077 0.000 0.811 117 A HN 0.213 nan 8.150 nan 0.000 0.451 118 N N -0.968 117.764 118.700 0.053 0.000 2.203 118 N HA 0.282 5.303 4.740 0.467 0.000 0.207 118 N C 1.304 176.693 175.510 -0.202 0.000 1.130 118 N CA 0.725 53.725 53.050 -0.084 0.000 0.861 118 N CB 0.153 38.570 38.487 -0.117 0.000 1.005 118 N HN 0.412 nan 8.380 nan 0.000 0.507 119 A N 1.192 123.992 122.820 -0.033 0.000 2.024 119 A HA -0.131 4.470 4.320 0.467 0.000 0.220 119 A C 1.867 179.436 177.584 -0.024 0.000 1.164 119 A CA 0.854 52.872 52.037 -0.032 0.000 0.643 119 A CB -0.915 18.103 19.000 0.030 0.000 0.806 119 A HN 0.629 nan 8.150 nan 0.000 0.451 120 W N 1.074 122.369 121.300 -0.009 0.000 2.421 120 W HA -0.094 4.846 4.660 0.467 0.000 0.270 120 W C 0.901 177.413 176.519 -0.011 0.000 1.233 120 W CA 1.233 58.572 57.345 -0.010 0.000 1.226 120 W CB -0.445 29.009 29.460 -0.010 0.000 1.121 120 W HN 0.512 nan 8.180 nan 0.000 0.579 121 K N 1.336 121.238 120.400 -0.830 0.000 2.618 121 K HA 0.237 4.838 4.320 0.467 0.000 0.207 121 K C 1.162 177.500 176.600 -0.436 0.000 1.058 121 K CA 0.574 56.337 56.287 -0.873 0.000 1.086 121 K CB -0.101 31.428 32.500 -1.618 0.000 0.827 121 K HN -0.032 nan 8.250 nan 0.000 0.481 122 S N -0.351 115.191 115.700 -0.264 0.000 2.501 122 S HA 0.024 4.774 4.470 0.467 0.000 0.220 122 S C 0.404 174.940 174.600 -0.106 0.000 0.997 122 S CA 0.003 58.106 58.200 -0.162 0.000 0.919 122 S CB -0.044 63.092 63.200 -0.107 0.000 0.778 122 S HN 0.207 nan 8.310 nan 0.000 0.523 123 T N 2.420 116.920 114.554 -0.091 0.000 2.840 123 T HA 0.582 5.212 4.350 0.467 0.000 0.287 123 T C -0.720 173.955 174.700 -0.042 0.000 0.991 123 T CA -0.588 61.480 62.100 -0.053 0.000 0.964 123 T CB 1.525 70.368 68.868 -0.041 0.000 0.954 123 T HN 0.178 nan 8.240 nan 0.000 0.438 124 L N 2.807 124.029 121.223 -0.002 0.000 2.360 124 L HA 0.819 5.439 4.340 0.467 0.000 0.271 124 L C -0.172 176.677 176.870 -0.036 0.000 1.057 124 L CA -1.034 53.819 54.840 0.022 0.000 0.803 124 L CB 1.624 43.774 42.059 0.151 0.000 1.207 124 L HN 0.342 nan 8.230 nan 0.000 0.445 125 V N 1.520 121.288 119.914 -0.243 0.000 2.735 125 V HA 0.973 5.374 4.120 0.467 0.000 0.310 125 V C -0.234 175.248 176.094 -1.021 0.000 1.061 125 V CA 0.155 62.137 62.300 -0.530 0.000 0.913 125 V CB 1.730 33.365 31.823 -0.313 0.000 1.005 125 V HN 0.858 nan 8.190 nan 0.000 0.428 126 G N 4.118 111.795 108.800 -1.873 0.000 2.706 126 G HA2 0.714 4.954 3.960 0.467 0.000 0.307 126 G HA3 0.714 4.954 3.960 0.467 0.000 0.307 126 G C -1.567 172.562 174.900 -1.284 0.000 1.307 126 G CA -0.232 43.864 45.100 -1.674 0.000 0.790 126 G HN 1.545 nan 8.290 nan 0.000 0.503 127 H N -1.310 117.394 119.070 -0.610 0.000 2.947 127 H HA 0.731 5.567 4.556 0.466 0.000 0.354 127 H C -2.000 173.454 175.328 0.208 0.000 1.085 127 H CA -0.944 55.005 56.048 -0.165 0.000 1.253 127 H CB 2.290 31.983 29.762 -0.115 0.000 1.757 127 H HN 0.260 nan 8.280 nan 0.000 0.523 128 D N 2.312 122.978 120.400 0.445 0.000 2.481 128 D HA 0.404 5.325 4.640 0.467 0.000 0.244 128 D C -0.498 175.905 176.300 0.171 0.000 1.057 128 D CA -0.477 53.701 54.000 0.296 0.000 0.848 128 D CB 2.353 43.380 40.800 0.377 0.000 1.388 128 D HN 0.631 nan 8.370 nan 0.000 0.475 129 T N 1.618 116.159 114.554 -0.021 0.000 2.807 129 T HA 0.514 5.145 4.350 0.467 0.000 0.279 129 T C -0.532 174.096 174.700 -0.120 0.000 0.993 129 T CA -0.469 61.657 62.100 0.044 0.000 0.970 129 T CB 0.439 69.378 68.868 0.118 0.000 0.950 129 T HN 0.065 nan 8.240 nan 0.000 0.441 130 F N 2.294 122.399 119.950 0.258 0.000 2.458 130 F HA 0.608 5.413 4.527 0.462 0.000 0.336 130 F C 1.039 177.142 175.800 0.505 0.000 1.114 130 F CA -0.735 57.478 58.000 0.355 0.000 0.987 130 F CB 1.947 41.113 39.000 0.276 0.000 1.130 130 F HN 0.539 nan 8.300 nan 0.000 0.458 131 T N -0.568 114.412 114.554 0.710 0.000 2.916 131 T HA 0.615 5.246 4.350 0.467 0.000 0.292 131 T C -0.502 174.469 174.700 0.452 0.000 1.064 131 T CA -1.199 61.256 62.100 0.593 0.000 1.011 131 T CB 2.059 71.117 68.868 0.316 0.000 1.152 131 T HN 0.433 nan 8.240 nan 0.000 0.510 132 K N 0.000 120.410 120.400 0.016 0.000 2.780 132 K HA 0.000 4.600 4.320 0.467 0.000 0.191 132 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 132 K CB 0.000 32.149 32.500 -0.585 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543