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 2eiu_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAIFTHEGKV EGVPGNYPLT AENLFRIGLA LCTLWILDKE IEEPTLSIPE DATA SEQUENCE TNFVTLALSV GFMNAGGSVN VGKGGDIKLF LQKGEIYVLE FQPLSETDIK DATA SEQUENCE KLESILFGRA PIPKKTGEDI GSFKC 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.052 177.300 -0.413 0.000 1.155 2 P CA 0.000 62.763 63.100 -0.563 0.000 0.800 2 P CB 0.000 31.068 31.700 -1.054 0.000 0.726 3 A N 0.521 123.171 122.820 -0.284 0.000 2.608 3 A HA 0.809 5.128 4.320 -0.000 0.000 0.292 3 A C 0.256 178.015 177.584 0.291 0.000 1.066 3 A CA 0.150 52.322 52.037 0.225 0.000 0.676 3 A CB 0.449 19.570 19.000 0.202 0.000 1.277 3 A HN 1.584 nan 8.150 nan 0.000 0.413 4 I N -2.924 117.895 120.570 0.416 0.000 4.592 4 I HA 0.481 4.650 4.170 -0.000 0.000 0.329 4 I C -0.400 175.740 176.117 0.039 0.000 1.309 4 I CA -0.089 61.327 61.300 0.193 0.000 1.243 4 I CB 0.208 38.268 38.000 0.099 0.000 1.241 4 I HN 0.314 nan 8.210 nan 0.000 0.434 5 F N 3.637 123.672 119.950 0.141 0.000 2.399 5 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 5 F C 1.560 177.401 175.800 0.068 0.000 1.106 5 F CA -0.327 57.734 58.000 0.103 0.000 1.196 5 F CB 1.215 40.285 39.000 0.116 0.000 1.163 5 F HN 0.039 nan 8.300 nan 0.000 0.547 6 T N -1.321 113.334 114.554 0.168 0.000 2.732 6 T HA 0.083 4.433 4.350 -0.000 0.000 0.287 6 T C 1.083 175.808 174.700 0.042 0.000 0.993 6 T CA -0.121 61.993 62.100 0.024 0.000 0.966 6 T CB 0.452 69.221 68.868 -0.165 0.000 1.047 6 T HN 0.736 nan 8.240 nan 0.000 0.527 7 H N -1.253 117.886 119.070 0.115 0.000 2.521 7 H HA 0.181 4.737 4.556 -0.000 0.000 0.286 7 H C 1.515 176.897 175.328 0.091 0.000 1.034 7 H CA 1.153 57.257 56.048 0.093 0.000 1.278 7 H CB -0.411 29.391 29.762 0.066 0.000 1.386 7 H HN 0.746 nan 8.280 nan 0.000 0.567 8 E N 0.461 120.559 120.200 -0.170 0.000 2.478 8 E HA 0.097 4.446 4.350 -0.000 0.000 0.194 8 E C 0.903 177.540 176.600 0.062 0.000 1.045 8 E CA 0.223 56.607 56.400 -0.027 0.000 0.868 8 E CB 0.317 29.957 29.700 -0.100 0.000 0.885 8 E HN 0.744 nan 8.360 nan 0.000 0.505 9 G N 2.115 110.990 108.800 0.125 0.000 2.171 9 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.238 9 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.238 9 G C -0.169 174.977 174.900 0.410 0.000 1.039 9 G CA 0.314 45.558 45.100 0.240 0.000 0.759 9 G HN 0.136 nan 8.290 nan 0.000 0.501 10 K N -1.229 119.361 120.400 0.317 0.000 2.444 10 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 10 K C -0.562 176.033 176.600 -0.009 0.000 0.993 10 K CA -1.058 55.344 56.287 0.193 0.000 0.847 10 K CB 2.824 35.360 32.500 0.059 0.000 1.340 10 K HN 0.072 nan 8.250 nan 0.000 0.446 11 V N 1.763 121.590 119.914 -0.146 0.000 2.448 11 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 11 V C -0.604 175.422 176.094 -0.112 0.000 1.025 11 V CA -0.674 61.479 62.300 -0.245 0.000 0.859 11 V CB 1.413 33.021 31.823 -0.359 0.000 0.988 11 V HN 0.704 nan 8.190 nan 0.000 0.431 12 E N 2.283 122.433 120.200 -0.083 0.000 2.312 12 E HA 0.856 5.205 4.350 -0.000 0.000 0.267 12 E C -0.080 176.506 176.600 -0.023 0.000 0.894 12 E CA -0.693 55.691 56.400 -0.026 0.000 0.773 12 E CB 2.866 32.560 29.700 -0.010 0.000 1.241 12 E HN 0.941 nan 8.360 nan 0.000 0.432 13 G N -0.171 108.636 108.800 0.012 0.000 2.320 13 G HA2 0.234 4.194 3.960 -0.000 0.000 0.297 13 G HA3 0.234 4.194 3.960 -0.000 0.000 0.297 13 G C -1.630 173.267 174.900 -0.005 0.000 1.344 13 G CA -0.819 44.281 45.100 -0.001 0.000 0.851 13 G HN 0.301 nan 8.290 nan 0.000 0.567 14 V N 1.855 121.750 119.914 -0.031 0.000 2.407 14 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 14 V C -1.892 174.116 176.094 -0.143 0.000 1.037 14 V CA -1.272 60.979 62.300 -0.083 0.000 0.900 14 V CB 1.603 33.395 31.823 -0.052 0.000 0.983 14 V HN 0.541 nan 8.190 nan 0.000 0.459 15 P HA 0.169 nan 4.420 nan 0.000 0.261 15 P C 0.959 178.129 177.300 -0.217 0.000 1.183 15 P CA 1.531 64.469 63.100 -0.271 0.000 0.761 15 P CB 0.437 31.830 31.700 -0.512 0.000 0.785 16 G N 2.139 110.900 108.800 -0.066 0.000 2.234 16 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 16 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 16 G C 0.164 175.065 174.900 0.002 0.000 0.997 16 G CA -0.434 44.591 45.100 -0.125 0.000 0.623 16 G HN 0.549 nan 8.290 nan 0.000 0.514 17 N N -0.349 118.360 118.700 0.015 0.000 2.314 17 N HA 0.471 5.211 4.740 -0.000 0.000 0.304 17 N C -0.449 175.122 175.510 0.103 0.000 1.073 17 N CA -0.628 52.459 53.050 0.062 0.000 0.822 17 N CB 1.376 39.885 38.487 0.037 0.000 1.280 17 N HN 0.223 nan 8.380 nan 0.000 0.489 18 Y N 3.518 123.842 120.300 0.039 0.000 2.904 18 Y HA -0.027 4.522 4.550 -0.000 0.000 0.336 18 Y C -0.895 175.029 175.900 0.040 0.000 1.263 18 Y CA -0.260 57.870 58.100 0.050 0.000 1.547 18 Y CB 0.684 39.175 38.460 0.052 0.000 1.272 18 Y HN 0.486 nan 8.280 nan 0.000 0.596 19 P HA 0.017 nan 4.420 nan 0.000 0.255 19 P C -0.186 176.906 177.300 -0.348 0.000 1.301 19 P CA 0.739 63.230 63.100 -1.014 0.000 0.817 19 P CB 0.051 31.211 31.700 -0.900 0.000 1.259 20 L N 0.692 121.835 121.223 -0.134 0.000 3.036 20 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 20 L C 0.899 177.845 176.870 0.126 0.000 1.319 20 L CA -0.284 54.551 54.840 -0.007 0.000 1.112 20 L CB -0.445 41.617 42.059 0.004 0.000 1.480 20 L HN -0.023 nan 8.230 nan 0.000 0.506 21 T N -4.045 110.584 114.554 0.126 0.000 2.899 21 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 21 T C 1.441 176.261 174.700 0.200 0.000 1.004 21 T CA -0.044 62.183 62.100 0.212 0.000 1.043 21 T CB 2.424 71.407 68.868 0.191 0.000 1.013 21 T HN 0.177 nan 8.240 nan 0.000 0.518 22 A N 0.621 123.609 122.820 0.281 0.000 1.892 22 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 22 A C 2.283 179.922 177.584 0.091 0.000 1.188 22 A CA 2.100 54.192 52.037 0.092 0.000 0.631 22 A CB -1.185 17.913 19.000 0.163 0.000 0.822 22 A HN 1.066 nan 8.150 nan 0.000 0.447 23 E N -0.354 119.918 120.200 0.121 0.000 2.058 23 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 23 E C 1.969 178.690 176.600 0.201 0.000 0.997 23 E CA 1.582 58.065 56.400 0.139 0.000 0.801 23 E CB -0.266 29.503 29.700 0.114 0.000 0.746 23 E HN 0.596 nan 8.360 nan 0.000 0.450 24 N N 0.069 118.866 118.700 0.161 0.000 2.142 24 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 24 N C 1.922 177.474 175.510 0.070 0.000 1.023 24 N CA 1.008 54.133 53.050 0.125 0.000 0.852 24 N CB -0.124 38.417 38.487 0.091 0.000 0.998 24 N HN 0.199 nan 8.380 nan 0.000 0.424 25 L N -0.823 120.434 121.223 0.056 0.000 2.083 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 25 L C 2.012 178.913 176.870 0.051 0.000 1.083 25 L CA 0.878 55.729 54.840 0.019 0.000 0.752 25 L CB -0.519 41.508 42.059 -0.052 0.000 0.899 25 L HN 0.204 nan 8.230 nan 0.000 0.433 26 F N 0.875 120.804 119.950 -0.036 0.000 2.095 26 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 26 F C 2.707 178.506 175.800 -0.002 0.000 1.104 26 F CA 1.572 59.562 58.000 -0.018 0.000 1.232 26 F CB -0.222 38.767 39.000 -0.018 0.000 0.987 26 F HN -0.152 nan 8.300 nan 0.000 0.475 27 R N 0.325 120.816 120.500 -0.016 0.000 2.081 27 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 27 R C 2.342 178.538 176.300 -0.174 0.000 1.131 27 R CA 1.942 57.964 56.100 -0.130 0.000 0.960 27 R CB -0.553 29.758 30.300 0.019 0.000 0.856 27 R HN 0.398 nan 8.270 nan 0.000 0.436 28 I N -0.341 120.168 120.570 -0.101 0.000 2.226 28 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 28 I C 2.470 178.536 176.117 -0.086 0.000 1.100 28 I CA 1.472 62.724 61.300 -0.079 0.000 1.374 28 I CB -0.546 37.444 38.000 -0.017 0.000 1.057 28 I HN 0.325 nan 8.210 nan 0.000 0.413 29 G N 0.714 109.463 108.800 -0.086 0.000 2.402 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 29 G C 1.624 176.469 174.900 -0.091 0.000 1.162 29 G CA 0.322 45.423 45.100 0.002 0.000 0.777 29 G HN 0.181 nan 8.290 nan 0.000 0.539 30 L N 1.280 122.313 121.223 -0.316 0.000 2.017 30 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 30 L C 3.189 179.927 176.870 -0.219 0.000 1.073 30 L CA 2.103 56.730 54.840 -0.356 0.000 0.745 30 L CB -0.661 41.095 42.059 -0.506 0.000 0.894 30 L HN 0.250 nan 8.230 nan 0.000 0.432 31 A N -1.123 121.595 122.820 -0.171 0.000 1.902 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 31 A C 2.233 179.781 177.584 -0.059 0.000 1.181 31 A CA 1.859 53.828 52.037 -0.114 0.000 0.623 31 A CB -0.971 17.959 19.000 -0.116 0.000 0.818 31 A HN 0.412 nan 8.150 nan 0.000 0.443 32 L N -0.273 120.928 121.223 -0.037 0.000 2.012 32 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 32 L C 2.661 179.614 176.870 0.139 0.000 1.073 32 L CA 2.340 57.215 54.840 0.057 0.000 0.748 32 L CB -0.905 41.144 42.059 -0.018 0.000 0.891 32 L HN 0.562 nan 8.230 nan 0.000 0.431 33 C N -1.130 118.106 119.300 -0.106 0.000 2.429 33 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 33 C C 2.748 177.641 174.990 -0.161 0.000 1.262 33 C CA 1.586 60.324 59.018 -0.465 0.000 1.733 33 C CB -1.086 26.001 27.740 -1.088 0.000 2.010 33 C HN 0.676 nan 8.230 nan 0.000 0.483 34 T N 1.467 115.941 114.554 -0.133 0.000 2.684 34 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 34 T C 1.600 176.288 174.700 -0.020 0.000 1.036 34 T CA 1.826 63.877 62.100 -0.081 0.000 1.148 34 T CB -0.558 68.258 68.868 -0.086 0.000 0.863 34 T HN 0.563 nan 8.240 nan 0.000 0.436 35 L N -0.000 121.236 121.223 0.023 0.000 2.042 35 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 35 L C 2.154 179.019 176.870 -0.008 0.000 1.076 35 L CA 1.699 56.545 54.840 0.010 0.000 0.749 35 L CB -0.751 41.340 42.059 0.054 0.000 0.893 35 L HN 0.414 nan 8.230 nan 0.000 0.432 36 W N -0.436 120.825 121.300 -0.066 0.000 2.436 36 W HA -0.099 4.561 4.660 -0.000 0.000 0.284 36 W C 2.449 178.937 176.519 -0.053 0.000 1.225 36 W CA 1.273 58.595 57.345 -0.039 0.000 1.271 36 W CB 0.012 29.475 29.460 0.005 0.000 1.114 36 W HN 0.228 nan 8.180 nan 0.000 0.559 37 I N -0.035 120.588 120.570 0.089 0.000 2.202 37 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 37 I C 2.269 178.371 176.117 -0.025 0.000 1.091 37 I CA 1.184 62.494 61.300 0.016 0.000 1.368 37 I CB -0.568 37.416 38.000 -0.026 0.000 1.058 37 I HN -0.143 nan 8.210 nan 0.000 0.410 38 L N -0.182 121.014 121.223 -0.045 0.000 2.084 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.202 38 L C 2.192 179.009 176.870 -0.089 0.000 1.074 38 L CA 1.443 56.248 54.840 -0.060 0.000 0.757 38 L CB -0.613 41.413 42.059 -0.055 0.000 0.918 38 L HN 0.191 nan 8.230 nan 0.000 0.444 39 D N 0.055 120.377 120.400 -0.130 0.000 2.120 39 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 39 D C 1.964 178.129 176.300 -0.226 0.000 0.972 39 D CA 1.071 54.965 54.000 -0.176 0.000 0.837 39 D CB 0.283 40.951 40.800 -0.219 0.000 0.989 39 D HN -0.128 nan 8.370 nan 0.000 0.469 40 K N 0.490 120.698 120.400 -0.321 0.000 2.418 40 K HA 0.134 4.454 4.320 -0.000 0.000 0.195 40 K C -0.105 176.404 176.600 -0.150 0.000 1.035 40 K CA 0.219 56.298 56.287 -0.347 0.000 1.003 40 K CB 0.093 32.166 32.500 -0.711 0.000 0.793 40 K HN 0.204 nan 8.250 nan 0.000 0.494 41 E N 0.306 120.448 120.200 -0.096 0.000 2.476 41 E HA -0.198 4.152 4.350 -0.000 0.000 0.251 41 E C -0.876 175.726 176.600 0.004 0.000 1.130 41 E CA 0.192 56.568 56.400 -0.040 0.000 0.736 41 E CB -0.974 28.701 29.700 -0.042 0.000 1.298 41 E HN 0.115 nan 8.360 nan 0.000 0.400 42 I N 1.377 121.975 120.570 0.046 0.000 2.371 42 I HA 0.025 4.195 4.170 -0.000 0.000 0.282 42 I C 1.754 177.915 176.117 0.072 0.000 1.031 42 I CA 0.115 61.474 61.300 0.098 0.000 1.180 42 I CB 0.851 38.988 38.000 0.228 0.000 1.336 42 I HN 0.231 nan 8.210 nan 0.000 0.467 43 E N 5.908 126.131 120.200 0.037 0.000 2.160 43 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 43 E C -0.274 176.331 176.600 0.008 0.000 0.991 43 E CA 1.334 57.742 56.400 0.015 0.000 0.810 43 E CB 0.334 30.038 29.700 0.007 0.000 0.742 43 E HN 0.674 nan 8.360 nan 0.000 0.466 44 E N 2.259 122.474 120.200 0.025 0.000 3.108 44 E HA 0.279 4.629 4.350 -0.000 0.000 0.228 44 E C -2.447 174.184 176.600 0.051 0.000 1.176 44 E CA -2.027 54.383 56.400 0.018 0.000 0.881 44 E CB 1.411 31.122 29.700 0.018 0.000 1.354 44 E HN 0.282 nan 8.360 nan 0.000 0.400 45 P HA 0.051 nan 4.420 nan 0.000 0.272 45 P C -0.318 177.109 177.300 0.212 0.000 1.230 45 P CA -0.160 63.021 63.100 0.136 0.000 0.788 45 P CB 1.102 32.906 31.700 0.173 0.000 0.949 46 T N 1.916 116.548 114.554 0.130 0.000 2.812 46 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 46 T C -0.458 174.122 174.700 -0.201 0.000 0.990 46 T CA -0.366 61.758 62.100 0.041 0.000 0.960 46 T CB 0.822 69.670 68.868 -0.033 0.000 0.948 46 T HN 0.271 nan 8.240 nan 0.000 0.438 47 L N 2.930 123.874 121.223 -0.464 0.000 2.307 47 L HA 0.788 5.128 4.340 -0.000 0.000 0.284 47 L C -0.181 176.416 176.870 -0.455 0.000 1.023 47 L CA -0.127 54.268 54.840 -0.742 0.000 0.810 47 L CB 1.898 43.066 42.059 -1.485 0.000 1.231 47 L HN 0.569 nan 8.230 nan 0.000 0.423 48 S N 6.109 121.586 115.700 -0.372 0.000 2.498 48 S HA 0.629 5.098 4.470 -0.000 0.000 0.324 48 S C -0.356 174.064 174.600 -0.301 0.000 1.071 48 S CA -0.822 57.196 58.200 -0.303 0.000 1.113 48 S CB 0.004 63.050 63.200 -0.257 0.000 0.976 48 S HN 0.611 nan 8.310 nan 0.000 0.462 49 I N 3.446 123.865 120.570 -0.252 0.000 2.566 49 I HA 0.616 4.786 4.170 -0.000 0.000 0.303 49 I C -1.827 174.182 176.117 -0.181 0.000 0.983 49 I CA -2.585 58.592 61.300 -0.205 0.000 1.235 49 I CB 1.782 39.717 38.000 -0.109 0.000 1.386 49 I HN 0.347 nan 8.210 nan 0.000 0.494 50 P HA -0.005 nan 4.420 nan 0.000 0.227 50 P C -0.301 176.957 177.300 -0.070 0.000 1.161 50 P CA 1.103 64.124 63.100 -0.132 0.000 0.788 50 P CB 0.286 31.902 31.700 -0.139 0.000 0.822 51 E N -1.531 118.644 120.200 -0.042 0.000 2.432 51 E HA 0.335 4.685 4.350 -0.000 0.000 0.279 51 E C -1.317 175.309 176.600 0.043 0.000 1.099 51 E CA -0.897 55.503 56.400 0.001 0.000 0.859 51 E CB 0.433 30.130 29.700 -0.004 0.000 1.402 51 E HN -0.196 nan 8.360 nan 0.000 0.451 52 T N 0.154 114.747 114.554 0.066 0.000 2.770 52 T HA 0.637 4.987 4.350 -0.000 0.000 0.297 52 T C -0.621 174.121 174.700 0.071 0.000 0.997 52 T CA -0.642 61.508 62.100 0.085 0.000 0.949 52 T CB -0.068 68.859 68.868 0.098 0.000 0.941 52 T HN 0.605 nan 8.240 nan 0.000 0.457 53 N N 1.877 120.626 118.700 0.081 0.000 2.934 53 N HA 0.343 5.083 4.740 -0.000 0.000 0.253 53 N C 0.221 175.812 175.510 0.134 0.000 1.466 53 N CA -1.400 51.725 53.050 0.126 0.000 0.858 53 N CB 0.292 38.888 38.487 0.181 0.000 1.459 53 N HN 0.257 nan 8.380 nan 0.000 0.532 54 F N 0.779 120.746 119.950 0.028 0.000 2.063 54 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 54 F C 1.517 177.328 175.800 0.017 0.000 1.105 54 F CA 2.196 60.198 58.000 0.004 0.000 1.215 54 F CB -0.373 38.611 39.000 -0.025 0.000 0.972 54 F HN 0.263 nan 8.300 nan 0.000 0.483 55 V N 0.415 120.372 119.914 0.071 0.000 2.295 55 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 55 V C 2.617 178.670 176.094 -0.068 0.000 1.049 55 V CA 2.563 64.841 62.300 -0.037 0.000 1.024 55 V CB -1.469 30.464 31.823 0.183 0.000 0.648 55 V HN 0.678 nan 8.190 nan 0.000 0.447 56 T N -1.707 112.850 114.554 0.004 0.000 2.904 56 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 56 T C 1.837 176.529 174.700 -0.012 0.000 1.059 56 T CA 1.238 63.337 62.100 -0.002 0.000 1.137 56 T CB -0.368 68.512 68.868 0.020 0.000 0.879 56 T HN 0.363 nan 8.240 nan 0.000 0.467 57 L N 0.675 121.863 121.223 -0.058 0.000 2.131 57 L HA 0.179 4.519 4.340 -0.000 0.000 0.206 57 L C 3.326 180.124 176.870 -0.120 0.000 1.087 57 L CA 0.932 55.715 54.840 -0.096 0.000 0.767 57 L CB -0.733 41.243 42.059 -0.139 0.000 0.917 57 L HN 0.369 nan 8.230 nan 0.000 0.441 58 A N 0.107 122.786 122.820 -0.234 0.000 1.902 58 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 58 A C 2.192 179.751 177.584 -0.041 0.000 1.181 58 A CA 1.464 53.371 52.037 -0.216 0.000 0.623 58 A CB -0.637 18.075 19.000 -0.481 0.000 0.818 58 A HN 0.273 nan 8.150 nan 0.000 0.443 59 L N 0.077 121.275 121.223 -0.042 0.000 2.017 59 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 59 L C 2.678 179.588 176.870 0.068 0.000 1.073 59 L CA 2.414 57.270 54.840 0.028 0.000 0.745 59 L CB -0.714 41.377 42.059 0.053 0.000 0.894 59 L HN 0.333 nan 8.230 nan 0.000 0.432 60 S N -1.365 114.377 115.700 0.070 0.000 2.368 60 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 60 S C 2.011 176.719 174.600 0.180 0.000 1.030 60 S CA 1.362 59.650 58.200 0.146 0.000 0.999 60 S CB -0.401 62.933 63.200 0.223 0.000 0.844 60 S HN 0.312 nan 8.310 nan 0.000 0.459 61 V N 1.643 121.634 119.914 0.129 0.000 2.295 61 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 61 V C 2.630 178.857 176.094 0.223 0.000 1.049 61 V CA 2.009 64.416 62.300 0.179 0.000 1.024 61 V CB -1.493 30.439 31.823 0.182 0.000 0.648 61 V HN 0.592 nan 8.190 nan 0.000 0.447 62 G N -1.261 107.602 108.800 0.106 0.000 2.418 62 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 62 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 62 G C 1.570 176.342 174.900 -0.213 0.000 1.158 62 G CA 0.873 45.701 45.100 -0.453 0.000 0.771 62 G HN 0.453 nan 8.290 nan 0.000 0.545 63 F N 0.941 120.798 119.950 -0.156 0.000 2.095 63 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 63 F C 2.842 178.608 175.800 -0.056 0.000 1.104 63 F CA 1.690 59.627 58.000 -0.106 0.000 1.232 63 F CB -0.062 38.898 39.000 -0.067 0.000 0.987 63 F HN 0.052 nan 8.300 nan 0.000 0.475 64 M N -0.391 119.308 119.600 0.164 0.000 2.175 64 M HA -0.228 4.251 4.480 -0.000 0.000 0.264 64 M C 1.856 178.167 176.300 0.018 0.000 1.063 64 M CA 1.343 56.704 55.300 0.102 0.000 1.119 64 M CB -0.565 32.130 32.600 0.157 0.000 1.377 64 M HN 0.073 nan 8.290 nan 0.000 0.415 65 N N 0.545 119.263 118.700 0.031 0.000 2.443 65 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 65 N C 1.093 176.578 175.510 -0.041 0.000 1.037 65 N CA 1.294 54.371 53.050 0.046 0.000 0.896 65 N CB 0.075 38.668 38.487 0.177 0.000 0.959 65 N HN 0.327 nan 8.380 nan 0.000 0.442 66 A N -1.442 121.293 122.820 -0.141 0.000 2.308 66 A HA 0.494 4.814 4.320 -0.000 0.000 0.217 66 A C 1.326 178.805 177.584 -0.175 0.000 1.216 66 A CA 0.629 52.559 52.037 -0.177 0.000 0.864 66 A CB 0.017 18.856 19.000 -0.268 0.000 0.902 66 A HN 0.305 nan 8.150 nan 0.000 0.499 67 G N -1.931 106.778 108.800 -0.151 0.000 2.184 67 G HA2 0.040 4.000 3.960 -0.000 0.000 0.206 67 G HA3 0.040 4.000 3.960 -0.000 0.000 0.206 67 G C 0.581 175.396 174.900 -0.141 0.000 0.995 67 G CA 0.004 45.036 45.100 -0.114 0.000 0.651 67 G HN 1.287 nan 8.290 nan 0.000 0.511 68 G N -0.169 108.466 108.800 -0.274 0.000 2.451 68 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 68 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 68 G C -0.073 174.920 174.900 0.156 0.000 1.166 68 G CA 0.549 45.520 45.100 -0.215 0.000 0.884 68 G HN 0.615 nan 8.290 nan 0.000 0.514 69 S N -1.407 114.445 115.700 0.253 0.000 2.638 69 S HA 0.718 5.188 4.470 -0.000 0.000 0.298 69 S C -0.324 174.358 174.600 0.136 0.000 1.111 69 S CA -0.473 57.833 58.200 0.176 0.000 1.027 69 S CB 1.844 65.086 63.200 0.070 0.000 1.064 69 S HN 0.492 nan 8.310 nan 0.000 0.525 70 V N 2.626 122.536 119.914 -0.008 0.000 2.876 70 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 70 V C -0.817 174.990 176.094 -0.478 0.000 1.085 70 V CA -1.015 61.154 62.300 -0.218 0.000 0.945 70 V CB 1.959 33.728 31.823 -0.090 0.000 1.017 70 V HN 1.040 nan 8.190 nan 0.000 0.428 71 N N 1.266 119.681 118.700 -0.475 0.000 2.525 71 N HA 0.668 5.408 4.740 -0.000 0.000 0.270 71 N C -1.595 173.665 175.510 -0.416 0.000 1.321 71 N CA -0.816 51.939 53.050 -0.492 0.000 0.797 71 N CB 2.172 40.486 38.487 -0.287 0.000 1.529 71 N HN 0.276 nan 8.380 nan 0.000 0.491 72 V N 0.791 120.506 119.914 -0.332 0.000 2.333 72 V HA 0.607 4.726 4.120 -0.000 0.000 0.274 72 V C 1.320 177.325 176.094 -0.149 0.000 1.028 72 V CA 0.220 62.401 62.300 -0.199 0.000 0.851 72 V CB -0.044 31.713 31.823 -0.109 0.000 1.000 72 V HN 1.151 nan 8.190 nan 0.000 0.456 73 G N 4.552 113.262 108.800 -0.150 0.000 2.189 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 73 G C 0.367 175.199 174.900 -0.113 0.000 0.975 73 G CA 0.677 45.703 45.100 -0.123 0.000 0.644 73 G HN 0.590 nan 8.290 nan 0.000 0.537 74 K N 0.411 120.734 120.400 -0.129 0.000 2.362 74 K HA 0.639 4.959 4.320 -0.000 0.000 0.245 74 K C 1.355 177.890 176.600 -0.109 0.000 1.040 74 K CA 0.396 56.618 56.287 -0.107 0.000 0.961 74 K CB -0.029 32.404 32.500 -0.112 0.000 1.252 74 K HN 0.395 nan 8.250 nan 0.000 0.503 75 G N -1.409 107.341 108.800 -0.084 0.000 2.599 75 G HA2 0.517 4.477 3.960 -0.000 0.000 0.264 75 G HA3 0.517 4.477 3.960 -0.000 0.000 0.264 75 G C -0.312 174.531 174.900 -0.094 0.000 1.200 75 G CA 0.079 45.134 45.100 -0.074 0.000 0.896 75 G HN 0.564 nan 8.290 nan 0.000 0.536 76 G N -1.208 107.539 108.800 -0.089 0.000 2.441 76 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 76 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 76 G C -0.103 174.741 174.900 -0.093 0.000 1.393 76 G CA -0.230 44.806 45.100 -0.108 0.000 0.796 76 G HN 0.331 nan 8.290 nan 0.000 0.494 77 D N -0.883 119.447 120.400 -0.117 0.000 2.183 77 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 77 D C 0.882 177.042 176.300 -0.234 0.000 0.969 77 D CA 1.246 55.190 54.000 -0.093 0.000 0.842 77 D CB 0.962 41.697 40.800 -0.108 0.000 0.957 77 D HN 0.348 nan 8.370 nan 0.000 0.484 78 I N -0.383 119.949 120.570 -0.396 0.000 2.686 78 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 78 I C -1.434 174.510 176.117 -0.289 0.000 1.114 78 I CA -0.824 60.234 61.300 -0.404 0.000 1.038 78 I CB 2.587 40.128 38.000 -0.764 0.000 1.238 78 I HN -0.396 nan 8.210 nan 0.000 0.420 79 K N 6.572 126.854 120.400 -0.197 0.000 2.270 79 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 79 K C -1.712 174.659 176.600 -0.382 0.000 0.936 79 K CA -0.782 55.311 56.287 -0.324 0.000 0.809 79 K CB 1.901 34.178 32.500 -0.371 0.000 1.131 79 K HN 0.599 nan 8.250 nan 0.000 0.427 80 L N 4.431 125.365 121.223 -0.482 0.000 2.295 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 80 L C -1.671 174.793 176.870 -0.677 0.000 1.035 80 L CA 0.037 54.569 54.840 -0.514 0.000 0.806 80 L CB 0.582 42.406 42.059 -0.393 0.000 1.214 80 L HN 0.490 nan 8.230 nan 0.000 0.426 81 F N 5.628 125.430 119.950 -0.248 0.000 2.458 81 F HA 0.637 5.164 4.527 -0.000 0.000 0.336 81 F C -0.515 175.163 175.800 -0.202 0.000 1.114 81 F CA -0.564 57.331 58.000 -0.176 0.000 0.987 81 F CB 1.887 40.810 39.000 -0.128 0.000 1.130 81 F HN 0.356 nan 8.300 nan 0.000 0.458 82 L N 3.573 124.789 121.223 -0.012 0.000 2.409 82 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 82 L C -0.984 175.813 176.870 -0.122 0.000 0.980 82 L CA -0.350 54.433 54.840 -0.096 0.000 0.826 82 L CB 1.856 43.833 42.059 -0.136 0.000 1.268 82 L HN 0.674 nan 8.230 nan 0.000 0.407 83 Q N 4.588 124.299 119.800 -0.148 0.000 2.325 83 Q HA 0.448 4.787 4.340 -0.000 0.000 0.262 83 Q C -1.002 174.808 176.000 -0.318 0.000 0.968 83 Q CA -0.618 55.086 55.803 -0.164 0.000 0.877 83 Q CB 1.194 29.877 28.738 -0.092 0.000 1.253 83 Q HN 0.656 nan 8.270 nan 0.000 0.448 84 K N 1.613 121.771 120.400 -0.403 0.000 2.240 84 K HA 0.861 5.181 4.320 -0.000 0.000 0.237 84 K C -0.026 176.444 176.600 -0.218 0.000 1.027 84 K CA -0.209 55.684 56.287 -0.657 0.000 0.937 84 K CB 1.355 33.462 32.500 -0.655 0.000 1.171 84 K HN 0.872 nan 8.250 nan 0.000 0.479 85 G N 0.030 108.812 108.800 -0.030 0.000 2.302 85 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.276 85 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.276 85 G C 0.013 175.029 174.900 0.194 0.000 1.316 85 G CA -0.269 44.877 45.100 0.076 0.000 0.988 85 G HN 0.632 nan 8.290 nan 0.000 0.479 86 E N -0.726 119.545 120.200 0.119 0.000 2.268 86 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 86 E C 0.795 177.467 176.600 0.119 0.000 0.995 86 E CA 0.872 57.333 56.400 0.102 0.000 0.836 86 E CB 0.451 30.183 29.700 0.053 0.000 0.763 86 E HN 0.422 nan 8.360 nan 0.000 0.491 87 I N 1.653 122.310 120.570 0.146 0.000 2.411 87 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 87 I C -0.942 175.319 176.117 0.239 0.000 1.012 87 I CA -1.089 60.297 61.300 0.145 0.000 1.119 87 I CB 0.960 39.005 38.000 0.076 0.000 1.261 87 I HN -0.094 nan 8.210 nan 0.000 0.448 88 Y N 5.430 125.726 120.300 -0.008 0.000 2.304 88 Y HA 0.417 4.967 4.550 -0.000 0.000 0.327 88 Y C 0.245 176.127 175.900 -0.031 0.000 1.209 88 Y CA -0.717 57.375 58.100 -0.014 0.000 1.299 88 Y CB 1.273 39.730 38.460 -0.005 0.000 1.249 88 Y HN 0.143 nan 8.280 nan 0.000 0.519 89 V N 5.594 125.545 119.914 0.062 0.000 2.443 89 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 89 V C -0.825 175.246 176.094 -0.037 0.000 1.021 89 V CA -0.863 61.440 62.300 0.004 0.000 0.848 89 V CB 1.421 33.236 31.823 -0.015 0.000 0.998 89 V HN 0.402 nan 8.190 nan 0.000 0.424 90 L N 4.213 125.396 121.223 -0.067 0.000 2.325 90 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 90 L C -0.036 176.731 176.870 -0.173 0.000 1.023 90 L CA 0.043 54.780 54.840 -0.173 0.000 0.811 90 L CB 1.513 43.431 42.059 -0.235 0.000 1.249 90 L HN 0.714 nan 8.230 nan 0.000 0.431 91 E N 1.836 121.892 120.200 -0.241 0.000 2.308 91 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 91 E C -1.768 174.732 176.600 -0.166 0.000 0.890 91 E CA -0.560 55.806 56.400 -0.058 0.000 0.754 91 E CB 1.395 31.144 29.700 0.083 0.000 1.207 91 E HN 0.312 nan 8.360 nan 0.000 0.426 92 F N 1.935 122.019 119.950 0.224 0.000 2.480 92 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 92 F C 0.152 176.063 175.800 0.185 0.000 1.091 92 F CA -0.451 57.641 58.000 0.153 0.000 0.972 92 F CB 1.958 41.039 39.000 0.136 0.000 1.150 92 F HN 0.294 nan 8.300 nan 0.000 0.467 93 Q N 4.115 124.116 119.800 0.335 0.000 2.285 93 Q HA 0.359 4.699 4.340 -0.000 0.000 0.269 93 Q C -2.779 173.343 176.000 0.203 0.000 1.030 93 Q CA -2.118 53.859 55.803 0.291 0.000 0.788 93 Q CB 3.261 32.231 28.738 0.386 0.000 1.266 93 Q HN 0.260 nan 8.270 nan 0.000 0.438 94 P HA 0.386 nan 4.420 nan 0.000 0.292 94 P C -1.221 176.290 177.300 0.352 0.000 1.283 94 P CA -0.597 62.663 63.100 0.267 0.000 0.835 94 P CB 1.332 33.173 31.700 0.234 0.000 1.017 95 L N 2.490 123.864 121.223 0.252 0.000 2.680 95 L HA 0.229 4.569 4.340 -0.000 0.000 0.260 95 L C 0.156 177.077 176.870 0.086 0.000 0.975 95 L CA 0.017 54.981 54.840 0.207 0.000 0.920 95 L CB 1.207 43.409 42.059 0.239 0.000 1.234 95 L HN 0.491 nan 8.230 nan 0.000 0.429 96 S N 1.566 117.287 115.700 0.035 0.000 2.634 96 S HA 0.309 4.779 4.470 -0.000 0.000 0.261 96 S C 0.913 175.488 174.600 -0.041 0.000 1.271 96 S CA -0.320 57.881 58.200 0.001 0.000 0.985 96 S CB 0.786 63.980 63.200 -0.011 0.000 0.968 96 S HN 0.659 nan 8.310 nan 0.000 0.568 97 E N 0.371 120.552 120.200 -0.031 0.000 2.153 97 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 97 E C 1.854 178.417 176.600 -0.060 0.000 0.988 97 E CA 1.661 58.034 56.400 -0.044 0.000 0.811 97 E CB -0.528 29.165 29.700 -0.011 0.000 0.746 97 E HN 0.756 nan 8.360 nan 0.000 0.466 98 T N 1.240 115.763 114.554 -0.051 0.000 2.857 98 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 98 T C 1.301 175.952 174.700 -0.082 0.000 1.048 98 T CA 1.045 63.111 62.100 -0.056 0.000 1.139 98 T CB -0.164 68.673 68.868 -0.051 0.000 0.874 98 T HN 0.087 nan 8.240 nan 0.000 0.455 99 D N 1.289 121.631 120.400 -0.096 0.000 2.097 99 D HA -0.025 4.615 4.640 -0.000 0.000 0.195 99 D C 2.083 178.299 176.300 -0.140 0.000 0.989 99 D CA 0.866 54.796 54.000 -0.117 0.000 0.827 99 D CB -0.356 40.392 40.800 -0.085 0.000 0.966 99 D HN 0.351 nan 8.370 nan 0.000 0.456 100 I N 0.612 121.056 120.570 -0.210 0.000 2.264 100 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 100 I C 2.331 178.340 176.117 -0.179 0.000 1.111 100 I CA 0.942 62.016 61.300 -0.377 0.000 1.382 100 I CB -0.114 37.562 38.000 -0.540 0.000 1.060 100 I HN -0.072 nan 8.210 nan 0.000 0.418 101 K N 1.651 121.992 120.400 -0.098 0.000 2.002 101 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 101 K C 1.985 178.575 176.600 -0.015 0.000 1.048 101 K CA 1.688 57.959 56.287 -0.028 0.000 0.930 101 K CB -0.102 32.384 32.500 -0.023 0.000 0.714 101 K HN 0.121 nan 8.250 nan 0.000 0.438 102 K N -0.040 120.332 120.400 -0.046 0.000 2.057 102 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 102 K C 2.028 178.607 176.600 -0.036 0.000 1.049 102 K CA 1.352 57.613 56.287 -0.044 0.000 0.931 102 K CB -0.289 32.166 32.500 -0.076 0.000 0.714 102 K HN 0.059 nan 8.250 nan 0.000 0.440 103 L N 2.008 123.203 121.223 -0.048 0.000 2.017 103 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 103 L C 1.780 178.636 176.870 -0.024 0.000 1.073 103 L CA 1.838 56.657 54.840 -0.035 0.000 0.745 103 L CB -0.243 41.793 42.059 -0.037 0.000 0.894 103 L HN 0.146 nan 8.230 nan 0.000 0.432 104 E N -1.492 118.731 120.200 0.039 0.000 2.204 104 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 104 E C 2.227 178.901 176.600 0.123 0.000 0.989 104 E CA 0.981 57.445 56.400 0.108 0.000 0.824 104 E CB -0.104 29.815 29.700 0.365 0.000 0.756 104 E HN 0.519 nan 8.360 nan 0.000 0.477 105 S N 0.739 116.493 115.700 0.090 0.000 2.368 105 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 105 S C 1.968 176.591 174.600 0.039 0.000 1.029 105 S CA 0.766 59.020 58.200 0.090 0.000 0.988 105 S CB -0.086 63.143 63.200 0.048 0.000 0.838 105 S HN 0.174 nan 8.310 nan 0.000 0.462 106 I N 1.060 121.619 120.570 -0.019 0.000 2.202 106 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 106 I C 2.322 178.379 176.117 -0.100 0.000 1.091 106 I CA 0.961 62.232 61.300 -0.047 0.000 1.368 106 I CB -0.362 37.602 38.000 -0.060 0.000 1.058 106 I HN 0.289 nan 8.210 nan 0.000 0.410 107 L N -0.227 120.865 121.223 -0.219 0.000 2.042 107 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 107 L C 1.690 178.284 176.870 -0.459 0.000 1.076 107 L CA 1.639 56.215 54.840 -0.440 0.000 0.749 107 L CB -0.239 41.349 42.059 -0.784 0.000 0.893 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 F N -0.824 119.166 119.950 0.067 0.000 2.639 108 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 108 F C 1.378 177.206 175.800 0.047 0.000 1.097 108 F CA -0.645 57.394 58.000 0.064 0.000 1.294 108 F CB -0.708 38.336 39.000 0.073 0.000 1.027 108 F HN -0.158 nan 8.300 nan 0.000 0.550 109 G N 0.709 109.590 108.800 0.134 0.000 2.539 109 G HA2 0.247 4.207 3.960 -0.000 0.000 0.258 109 G HA3 0.247 4.207 3.960 -0.000 0.000 0.258 109 G C 1.071 176.018 174.900 0.078 0.000 1.202 109 G CA -0.595 44.562 45.100 0.095 0.000 0.851 109 G HN 0.417 nan 8.290 nan 0.000 0.556 110 R N 0.478 121.017 120.500 0.064 0.000 2.189 110 R HA 0.232 4.572 4.340 -0.000 0.000 0.218 110 R C 1.157 177.480 176.300 0.038 0.000 1.074 110 R CA 0.697 56.828 56.100 0.052 0.000 0.991 110 R CB -0.220 30.105 30.300 0.042 0.000 0.883 110 R HN 0.434 nan 8.270 nan 0.000 0.457 111 A N 2.740 125.578 122.820 0.031 0.000 2.483 111 A HA 0.308 4.628 4.320 -0.000 0.000 0.238 111 A C -2.178 175.418 177.584 0.020 0.000 1.070 111 A CA -1.233 50.816 52.037 0.020 0.000 0.770 111 A CB 0.002 19.009 19.000 0.012 0.000 1.008 111 A HN 0.209 nan 8.150 nan 0.000 0.497 112 P HA 0.352 nan 4.420 nan 0.000 0.285 112 P C -0.726 176.579 177.300 0.008 0.000 1.259 112 P CA -0.203 62.908 63.100 0.019 0.000 0.794 112 P CB 0.670 32.383 31.700 0.021 0.000 0.940 113 I N 5.088 125.661 120.570 0.005 0.000 2.421 113 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 113 I C -1.772 174.340 176.117 -0.009 0.000 1.089 113 I CA -1.781 59.510 61.300 -0.016 0.000 1.354 113 I CB 0.025 38.002 38.000 -0.039 0.000 1.413 113 I HN 0.181 nan 8.210 nan 0.000 0.513 114 P HA 0.101 nan 4.420 nan 0.000 0.265 114 P C -0.806 176.485 177.300 -0.015 0.000 1.193 114 P CA 0.022 63.115 63.100 -0.012 0.000 0.765 114 P CB 0.472 32.160 31.700 -0.019 0.000 0.823 115 K N 2.591 122.996 120.400 0.008 0.000 2.203 115 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 115 K C 0.040 176.646 176.600 0.010 0.000 0.944 115 K CA -1.001 55.298 56.287 0.019 0.000 0.829 115 K CB 1.709 34.253 32.500 0.073 0.000 1.125 115 K HN 0.266 nan 8.250 nan 0.000 0.430 116 K N 1.265 121.668 120.400 0.004 0.000 2.106 116 K HA 0.402 4.722 4.320 -0.000 0.000 0.246 116 K C 0.197 176.808 176.600 0.018 0.000 0.987 116 K CA -0.305 55.983 56.287 0.002 0.000 0.904 116 K CB 1.824 34.316 32.500 -0.014 0.000 1.071 116 K HN 0.905 nan 8.250 nan 0.000 0.453 117 T N -3.524 111.038 114.554 0.014 0.000 2.778 117 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 117 T C 0.603 175.311 174.700 0.014 0.000 1.144 117 T CA -0.055 62.056 62.100 0.018 0.000 1.010 117 T CB 1.569 70.447 68.868 0.016 0.000 1.325 117 T HN 0.726 nan 8.240 nan 0.000 0.515 118 G N 1.562 110.370 108.800 0.015 0.000 2.582 118 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.288 118 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.288 118 G C 0.681 175.590 174.900 0.015 0.000 1.247 118 G CA 0.944 46.051 45.100 0.013 0.000 0.972 118 G HN 1.504 nan 8.290 nan 0.000 0.557 119 E N 0.290 120.498 120.200 0.012 0.000 2.516 119 E HA 0.029 4.378 4.350 -0.000 0.000 0.199 119 E C 0.922 177.529 176.600 0.012 0.000 1.069 119 E CA 1.162 57.570 56.400 0.013 0.000 0.876 119 E CB -0.041 29.666 29.700 0.011 0.000 0.843 119 E HN 0.453 nan 8.360 nan 0.000 0.530 120 D N 0.899 121.304 120.400 0.008 0.000 2.355 120 D HA 0.101 4.740 4.640 -0.000 0.000 0.218 120 D C 0.603 176.904 176.300 0.002 0.000 1.004 120 D CA 0.257 54.258 54.000 0.002 0.000 0.880 120 D CB 0.232 41.031 40.800 -0.002 0.000 0.911 120 D HN 0.309 nan 8.370 nan 0.000 0.528 121 I N 1.180 121.757 120.570 0.013 0.000 2.529 121 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 121 I C 1.519 177.654 176.117 0.030 0.000 1.082 121 I CA -0.396 60.916 61.300 0.021 0.000 1.406 121 I CB 1.196 39.218 38.000 0.036 0.000 1.405 121 I HN -0.132 nan 8.210 nan 0.000 0.548 122 G N 4.036 112.856 108.800 0.034 0.000 2.684 122 G HA2 0.319 4.279 3.960 -0.000 0.000 0.255 122 G HA3 0.319 4.279 3.960 -0.000 0.000 0.255 122 G C -0.148 174.806 174.900 0.091 0.000 1.219 122 G CA -0.355 44.780 45.100 0.058 0.000 0.901 122 G HN 0.697 nan 8.290 nan 0.000 0.548 123 S N -1.534 114.225 115.700 0.098 0.000 2.704 123 S HA 0.757 5.227 4.470 -0.000 0.000 0.305 123 S C -1.096 173.605 174.600 0.169 0.000 1.107 123 S CA -0.806 57.465 58.200 0.117 0.000 0.993 123 S CB 1.931 65.174 63.200 0.072 0.000 1.110 123 S HN 0.620 nan 8.310 nan 0.000 0.534 124 F N 0.141 120.104 119.950 0.022 0.000 2.540 124 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 124 F C -0.259 175.542 175.800 0.001 0.000 1.104 124 F CA -0.342 57.665 58.000 0.011 0.000 0.913 124 F CB 1.404 40.411 39.000 0.012 0.000 1.170 124 F HN 0.932 nan 8.300 nan 0.000 0.450 125 K N 4.922 125.052 120.400 -0.449 0.000 2.535 125 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 125 K C -0.694 175.709 176.600 -0.329 0.000 0.953 125 K CA -0.527 55.624 56.287 -0.227 0.000 0.863 125 K CB 0.359 32.756 32.500 -0.173 0.000 1.111 125 K HN 0.926 nan 8.250 nan 0.000 0.431 126 C N 0.000 119.292 119.300 -0.013 0.000 2.653 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 126 C CA 0.000 59.052 59.018 0.057 0.000 1.963 126 C CB 0.000 27.831 27.740 0.151 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568