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 2xev_1_C DATA FIRST_RESID 3 DATA SEQUENCE TAYNVAFDAL KNGKYDDASQ LFLSFLELYP NGVYTPNALY WLGESYYATR DATA SEQUENCE NFQLAEAQFR DLVSRYPTHD KAAGGLLKLG LSQYGEGKNT EAQQTLQQVA DATA SEQUENCE TQYPGSDAAR VAQERLQSIR LG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.777 174.700 0.129 0.000 1.109 3 T CA 0.000 62.161 62.100 0.102 0.000 1.349 3 T CB 0.000 68.896 68.868 0.047 0.000 0.612 4 A N 0.539 123.497 122.820 0.229 0.000 1.883 4 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 4 A C 1.748 179.464 177.584 0.220 0.000 1.186 4 A CA 1.730 53.926 52.037 0.266 0.000 0.624 4 A CB -0.809 18.448 19.000 0.429 0.000 0.822 4 A HN 0.639 nan 8.150 nan 0.000 0.444 5 Y N 1.447 121.839 120.300 0.155 0.000 2.128 5 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 5 Y C 2.227 178.015 175.900 -0.187 0.000 1.154 5 Y CA 2.319 60.279 58.100 -0.234 0.000 1.149 5 Y CB -0.205 38.011 38.460 -0.406 0.000 0.976 5 Y HN 0.354 nan 8.280 nan 0.000 0.505 6 N N -0.321 118.390 118.700 0.018 0.000 2.244 6 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 6 N C 1.943 177.393 175.510 -0.100 0.000 1.016 6 N CA 1.488 54.518 53.050 -0.033 0.000 0.866 6 N CB -0.612 37.876 38.487 0.001 0.000 0.980 6 N HN 0.300 nan 8.380 nan 0.000 0.430 7 V N 1.466 121.310 119.914 -0.116 0.000 2.343 7 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 7 V C 2.408 178.333 176.094 -0.281 0.000 1.051 7 V CA 1.796 64.009 62.300 -0.145 0.000 1.036 7 V CB -0.934 30.832 31.823 -0.095 0.000 0.654 7 V HN 0.291 nan 8.190 nan 0.000 0.451 8 A N -0.721 121.807 122.820 -0.488 0.000 1.873 8 A HA -0.217 4.103 4.320 -0.001 0.000 0.215 8 A C 2.122 179.213 177.584 -0.821 0.000 1.186 8 A CA 1.895 53.377 52.037 -0.924 0.000 0.616 8 A CB -0.720 17.199 19.000 -1.802 0.000 0.823 8 A HN 0.505 nan 8.150 nan 0.000 0.442 9 F N 0.943 120.435 119.950 -0.762 0.000 2.186 9 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 9 F C 1.710 177.318 175.800 -0.319 0.000 1.090 9 F CA 1.860 59.591 58.000 -0.449 0.000 1.307 9 F CB -0.019 38.701 39.000 -0.467 0.000 1.019 9 F HN 0.223 nan 8.300 nan 0.000 0.489 10 D N 0.275 120.606 120.400 -0.115 0.000 2.144 10 D HA -0.139 4.501 4.640 -0.001 0.000 0.200 10 D C 2.370 178.542 176.300 -0.213 0.000 0.978 10 D CA 1.333 55.261 54.000 -0.121 0.000 0.833 10 D CB -0.588 40.165 40.800 -0.079 0.000 0.961 10 D HN 0.354 nan 8.370 nan 0.000 0.470 11 A N 0.624 123.295 122.820 -0.248 0.000 1.902 11 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 11 A C 2.171 179.572 177.584 -0.304 0.000 1.181 11 A CA 1.038 52.926 52.037 -0.248 0.000 0.623 11 A CB -0.743 18.119 19.000 -0.230 0.000 0.818 11 A HN 0.258 nan 8.150 nan 0.000 0.443 12 L N 0.075 121.103 121.223 -0.325 0.000 2.017 12 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 12 L C 2.359 178.988 176.870 -0.402 0.000 1.073 12 L CA 2.715 57.361 54.840 -0.322 0.000 0.745 12 L CB -0.480 41.373 42.059 -0.344 0.000 0.894 12 L HN 0.458 nan 8.230 nan 0.000 0.432 13 K N -0.457 119.649 120.400 -0.491 0.000 2.152 13 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 13 K C 1.402 177.861 176.600 -0.234 0.000 1.048 13 K CA 2.045 58.120 56.287 -0.354 0.000 0.933 13 K CB -0.231 32.101 32.500 -0.280 0.000 0.721 13 K HN 0.525 nan 8.250 nan 0.000 0.447 14 N N -0.700 117.849 118.700 -0.251 0.000 2.383 14 N HA 0.066 4.806 4.740 -0.001 0.000 0.192 14 N C 0.289 175.621 175.510 -0.297 0.000 1.141 14 N CA 0.423 53.343 53.050 -0.217 0.000 0.851 14 N CB 0.774 39.155 38.487 -0.178 0.000 0.976 14 N HN 0.403 nan 8.380 nan 0.000 0.465 15 G N 1.051 109.566 108.800 -0.475 0.000 2.153 15 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 15 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 15 G C -0.159 174.168 174.900 -0.955 0.000 0.994 15 G CA -0.033 44.562 45.100 -0.843 0.000 0.698 15 G HN 0.121 nan 8.290 nan 0.000 0.521 16 K N 0.619 120.629 120.400 -0.651 0.000 2.265 16 K HA 0.410 4.729 4.320 -0.001 0.000 0.242 16 K C 0.810 177.212 176.600 -0.331 0.000 1.137 16 K CA -0.708 55.343 56.287 -0.394 0.000 1.082 16 K CB -0.083 32.276 32.500 -0.235 0.000 1.731 16 K HN 0.390 nan 8.250 nan 0.000 0.392 17 Y N -0.082 120.188 120.300 -0.050 0.000 2.263 17 Y HA -0.197 4.353 4.550 -0.001 0.000 0.292 17 Y C 2.097 177.968 175.900 -0.049 0.000 1.130 17 Y CA 1.049 59.120 58.100 -0.047 0.000 1.179 17 Y CB -0.143 38.301 38.460 -0.027 0.000 0.998 17 Y HN 0.457 nan 8.280 nan 0.000 0.532 18 D N -0.049 120.409 120.400 0.097 0.000 2.097 18 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 18 D C 1.559 177.865 176.300 0.011 0.000 0.989 18 D CA 1.691 55.725 54.000 0.058 0.000 0.827 18 D CB -0.112 40.717 40.800 0.048 0.000 0.966 18 D HN 0.143 nan 8.370 nan 0.000 0.456 19 D N 0.030 120.414 120.400 -0.028 0.000 2.104 19 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 19 D C 2.006 178.261 176.300 -0.076 0.000 0.994 19 D CA 1.591 55.556 54.000 -0.058 0.000 0.830 19 D CB -0.628 40.117 40.800 -0.090 0.000 0.959 19 D HN 0.331 nan 8.370 nan 0.000 0.452 20 A N 0.981 123.757 122.820 -0.074 0.000 1.902 20 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 20 A C 2.363 179.977 177.584 0.050 0.000 1.181 20 A CA 2.590 54.593 52.037 -0.056 0.000 0.623 20 A CB -0.726 18.297 19.000 0.039 0.000 0.818 20 A HN 0.346 nan 8.150 nan 0.000 0.443 21 S N -0.788 114.911 115.700 -0.000 0.000 2.368 21 S HA -0.233 4.236 4.470 -0.001 0.000 0.225 21 S C 1.949 176.547 174.600 -0.003 0.000 1.030 21 S CA 1.432 59.568 58.200 -0.108 0.000 0.999 21 S CB -0.492 62.473 63.200 -0.391 0.000 0.844 21 S HN 0.571 nan 8.310 nan 0.000 0.459 22 Q N 1.171 120.975 119.800 0.008 0.000 2.079 22 Q HA 0.114 4.453 4.340 -0.001 0.000 0.200 22 Q C 2.427 178.440 176.000 0.022 0.000 0.974 22 Q CA 1.188 57.010 55.803 0.031 0.000 0.840 22 Q CB -0.570 28.178 28.738 0.017 0.000 0.898 22 Q HN 0.600 nan 8.270 nan 0.000 0.430 23 L N -0.756 120.438 121.223 -0.049 0.000 2.093 23 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 23 L C 2.166 178.976 176.870 -0.099 0.000 1.085 23 L CA 0.760 55.529 54.840 -0.117 0.000 0.755 23 L CB -0.388 41.516 42.059 -0.258 0.000 0.904 23 L HN 0.074 nan 8.230 nan 0.000 0.435 24 F N -0.207 119.762 119.950 0.031 0.000 2.259 24 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 24 F C 2.222 178.130 175.800 0.180 0.000 1.088 24 F CA 1.012 59.068 58.000 0.094 0.000 1.358 24 F CB -0.495 38.515 39.000 0.016 0.000 1.040 24 F HN -0.083 nan 8.300 nan 0.000 0.505 25 L N -0.418 120.966 121.223 0.269 0.000 2.046 25 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 25 L C 2.660 179.649 176.870 0.198 0.000 1.077 25 L CA 1.675 56.644 54.840 0.215 0.000 0.747 25 L CB -0.835 41.317 42.059 0.154 0.000 0.896 25 L HN 0.229 nan 8.230 nan 0.000 0.432 26 S N -0.505 115.294 115.700 0.165 0.000 2.402 26 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 26 S C 1.961 176.671 174.600 0.183 0.000 1.021 26 S CA 0.830 59.108 58.200 0.130 0.000 0.974 26 S CB -0.832 62.417 63.200 0.082 0.000 0.800 26 S HN 0.415 nan 8.310 nan 0.000 0.484 27 F N 2.254 122.294 119.950 0.151 0.000 2.134 27 F HA 0.117 4.644 4.527 -0.001 0.000 0.299 27 F C 1.893 177.884 175.800 0.318 0.000 1.097 27 F CA 1.249 59.410 58.000 0.268 0.000 1.264 27 F CB -0.294 38.896 39.000 0.317 0.000 1.001 27 F HN 0.143 nan 8.300 nan 0.000 0.479 28 L N 0.114 121.580 121.223 0.405 0.000 2.141 28 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 28 L C 2.272 179.204 176.870 0.104 0.000 1.094 28 L CA 1.415 56.424 54.840 0.281 0.000 0.763 28 L CB -0.647 41.603 42.059 0.319 0.000 0.908 28 L HN 0.186 nan 8.230 nan 0.000 0.437 29 E N -0.249 119.995 120.200 0.074 0.000 2.150 29 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 29 E C 2.028 178.583 176.600 -0.075 0.000 0.985 29 E CA 0.867 57.276 56.400 0.015 0.000 0.814 29 E CB -0.016 29.698 29.700 0.023 0.000 0.752 29 E HN 0.251 nan 8.360 nan 0.000 0.466 30 L N -0.442 120.687 121.223 -0.157 0.000 2.179 30 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 30 L C 0.067 176.585 176.870 -0.587 0.000 1.096 30 L CA 1.411 56.025 54.840 -0.377 0.000 0.779 30 L CB 0.281 42.080 42.059 -0.434 0.000 0.922 30 L HN 0.016 nan 8.230 nan 0.000 0.443 31 Y N -0.050 120.057 120.300 -0.321 0.000 2.748 31 Y HA 0.368 4.918 4.550 -0.001 0.000 0.359 31 Y C -1.705 174.141 175.900 -0.091 0.000 1.030 31 Y CA -2.159 55.789 58.100 -0.254 0.000 1.169 31 Y CB 0.355 38.529 38.460 -0.477 0.000 1.127 31 Y HN 0.054 nan 8.280 nan 0.000 0.644 32 P HA -0.044 nan 4.420 nan 0.000 0.221 32 P C -0.433 176.963 177.300 0.161 0.000 1.150 32 P CA 1.190 64.356 63.100 0.109 0.000 0.800 32 P CB 0.472 32.210 31.700 0.063 0.000 0.787 33 N N -0.939 117.861 118.700 0.167 0.000 2.622 33 N HA 0.320 5.059 4.740 -0.001 0.000 0.293 33 N C 0.172 175.794 175.510 0.187 0.000 1.788 33 N CA -0.279 52.894 53.050 0.206 0.000 0.860 33 N CB 0.846 39.425 38.487 0.154 0.000 1.388 33 N HN -0.018 nan 8.380 nan 0.000 0.496 34 G N -0.854 108.057 108.800 0.185 0.000 2.642 34 G HA2 0.345 4.305 3.960 -0.001 0.000 0.291 34 G HA3 0.345 4.305 3.960 -0.001 0.000 0.291 34 G C 0.970 175.878 174.900 0.014 0.000 1.345 34 G CA -0.571 44.612 45.100 0.138 0.000 1.043 34 G HN 0.013 nan 8.290 nan 0.000 0.528 35 V N -0.659 119.200 119.914 -0.091 0.000 2.332 35 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 35 V C 1.870 177.682 176.094 -0.470 0.000 1.055 35 V CA 1.637 63.743 62.300 -0.323 0.000 1.038 35 V CB -0.713 30.809 31.823 -0.502 0.000 0.651 35 V HN 0.599 nan 8.190 nan 0.000 0.450 36 Y N -0.382 119.889 120.300 -0.048 0.000 2.485 36 Y HA 0.118 4.668 4.550 -0.001 0.000 0.260 36 Y C 2.267 178.241 175.900 0.123 0.000 1.173 36 Y CA 0.153 58.215 58.100 -0.064 0.000 1.252 36 Y CB -0.644 37.644 38.460 -0.288 0.000 1.123 36 Y HN 0.134 nan 8.280 nan 0.000 0.524 37 T N 1.278 115.964 114.554 0.220 0.000 2.665 37 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 37 T C -0.492 174.167 174.700 -0.067 0.000 1.035 37 T CA 1.825 64.050 62.100 0.209 0.000 1.151 37 T CB -1.148 67.823 68.868 0.173 0.000 0.862 37 T HN 0.222 nan 8.240 nan 0.000 0.438 38 P HA -0.050 nan 4.420 nan 0.000 0.215 38 P C 1.321 178.417 177.300 -0.341 0.000 1.153 38 P CA 0.988 63.676 63.100 -0.688 0.000 0.853 38 P CB -0.154 30.658 31.700 -1.480 0.000 0.788 39 N N -0.234 118.345 118.700 -0.202 0.000 2.120 39 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 39 N C 1.750 177.308 175.510 0.079 0.000 1.024 39 N CA 1.674 54.742 53.050 0.029 0.000 0.852 39 N CB -0.991 37.706 38.487 0.351 0.000 1.003 39 N HN 0.094 nan 8.380 nan 0.000 0.424 40 A N 1.149 124.079 122.820 0.182 0.000 1.930 40 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 40 A C 2.404 179.943 177.584 -0.075 0.000 1.175 40 A CA 0.705 52.791 52.037 0.081 0.000 0.627 40 A CB -0.625 18.623 19.000 0.414 0.000 0.815 40 A HN 0.183 nan 8.150 nan 0.000 0.443 41 L N -2.159 119.069 121.223 0.008 0.000 2.046 41 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 41 L C 2.571 179.335 176.870 -0.176 0.000 1.077 41 L CA 1.828 56.645 54.840 -0.038 0.000 0.747 41 L CB -0.662 41.426 42.059 0.049 0.000 0.896 41 L HN 0.574 nan 8.230 nan 0.000 0.432 42 Y N -0.344 119.788 120.300 -0.280 0.000 2.114 42 Y HA -0.281 4.268 4.550 -0.001 0.000 0.284 42 Y C 2.197 177.858 175.900 -0.397 0.000 1.143 42 Y CA 1.595 59.500 58.100 -0.324 0.000 1.135 42 Y CB -0.463 37.689 38.460 -0.513 0.000 0.980 42 Y HN 0.066 nan 8.280 nan 0.000 0.499 43 W N -0.792 120.309 121.300 -0.331 0.000 2.402 43 W HA -0.124 4.535 4.660 -0.001 0.000 0.286 43 W C 2.156 178.258 176.519 -0.696 0.000 1.221 43 W CA 0.359 57.337 57.345 -0.612 0.000 1.257 43 W CB -0.422 28.412 29.460 -1.042 0.000 1.120 43 W HN 0.149 nan 8.180 nan 0.000 0.551 44 L N 1.047 121.968 121.223 -0.502 0.000 2.046 44 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 44 L C 2.329 178.941 176.870 -0.429 0.000 1.077 44 L CA 2.523 57.145 54.840 -0.364 0.000 0.747 44 L CB -1.362 40.578 42.059 -0.197 0.000 0.896 44 L HN 0.006 nan 8.230 nan 0.000 0.432 45 G N -1.090 107.353 108.800 -0.596 0.000 2.446 45 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 45 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 45 G C 1.438 176.068 174.900 -0.450 0.000 1.168 45 G CA 0.654 45.133 45.100 -1.036 0.000 0.771 45 G HN 0.436 nan 8.290 nan 0.000 0.551 46 E N 1.127 121.191 120.200 -0.228 0.000 2.110 46 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 46 E C 3.034 179.648 176.600 0.024 0.000 0.988 46 E CA 1.406 57.843 56.400 0.061 0.000 0.804 46 E CB -0.406 29.357 29.700 0.106 0.000 0.745 46 E HN 0.586 nan 8.360 nan 0.000 0.458 47 S N 0.184 115.850 115.700 -0.056 0.000 2.382 47 S HA -0.167 4.302 4.470 -0.001 0.000 0.228 47 S C 2.047 176.589 174.600 -0.097 0.000 1.027 47 S CA 0.840 59.005 58.200 -0.058 0.000 0.991 47 S CB -0.552 62.630 63.200 -0.031 0.000 0.823 47 S HN 0.163 nan 8.310 nan 0.000 0.469 48 Y N 0.484 120.756 120.300 -0.046 0.000 2.263 48 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 48 Y C 2.400 178.227 175.900 -0.121 0.000 1.130 48 Y CA 0.115 58.164 58.100 -0.085 0.000 1.179 48 Y CB -1.264 37.142 38.460 -0.090 0.000 0.998 48 Y HN 0.383 nan 8.280 nan 0.000 0.532 49 Y N 0.305 120.632 120.300 0.044 0.000 2.165 49 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 49 Y C 2.468 178.297 175.900 -0.119 0.000 1.155 49 Y CA 1.606 59.734 58.100 0.046 0.000 1.164 49 Y CB -0.447 38.156 38.460 0.238 0.000 0.978 49 Y HN 0.043 nan 8.280 nan 0.000 0.513 50 A N -0.883 121.895 122.820 -0.071 0.000 2.019 50 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 50 A C 1.993 179.382 177.584 -0.326 0.000 1.164 50 A CA 2.061 53.892 52.037 -0.344 0.000 0.644 50 A CB -1.233 17.110 19.000 -1.096 0.000 0.805 50 A HN 0.568 nan 8.150 nan 0.000 0.449 51 T N -4.595 109.801 114.554 -0.262 0.000 3.145 51 T HA 0.345 4.695 4.350 -0.001 0.000 0.255 51 T C 0.567 175.071 174.700 -0.328 0.000 1.039 51 T CA 0.170 62.159 62.100 -0.184 0.000 0.928 51 T CB -0.238 68.606 68.868 -0.040 0.000 1.029 51 T HN 0.537 nan 8.240 nan 0.000 0.554 52 R N 0.581 120.699 120.500 -0.637 0.000 3.878 52 R HA -0.113 4.227 4.340 -0.001 0.000 0.330 52 R C -0.742 174.882 176.300 -1.128 0.000 1.186 52 R CA 0.619 55.963 56.100 -1.260 0.000 0.885 52 R CB -2.369 27.546 30.300 -0.642 0.000 1.377 52 R HN 0.450 nan 8.270 nan 0.000 0.523 53 N N 1.004 119.305 118.700 -0.666 0.000 3.124 53 N HA 0.038 4.778 4.740 -0.001 0.000 0.284 53 N C 0.516 175.839 175.510 -0.312 0.000 1.209 53 N CA 0.192 53.001 53.050 -0.401 0.000 1.149 53 N CB 0.054 38.386 38.487 -0.257 0.000 1.434 53 N HN 0.119 nan 8.380 nan 0.000 0.529 54 F N 0.907 120.815 119.950 -0.070 0.000 2.146 54 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 54 F C 2.422 178.234 175.800 0.019 0.000 1.096 54 F CA 0.958 58.953 58.000 -0.009 0.000 1.275 54 F CB -0.192 38.786 39.000 -0.037 0.000 1.008 54 F HN 0.295 nan 8.300 nan 0.000 0.480 55 Q N 0.062 119.940 119.800 0.130 0.000 2.119 55 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 55 Q C 2.309 178.301 176.000 -0.014 0.000 0.972 55 Q CA 1.245 57.084 55.803 0.061 0.000 0.847 55 Q CB -0.301 28.445 28.738 0.015 0.000 0.903 55 Q HN 0.433 nan 8.270 nan 0.000 0.433 56 L N -0.020 121.117 121.223 -0.143 0.000 2.056 56 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 56 L C 2.526 179.326 176.870 -0.117 0.000 1.078 56 L CA 0.947 55.604 54.840 -0.305 0.000 0.749 56 L CB -0.744 40.776 42.059 -0.899 0.000 0.901 56 L HN 0.221 nan 8.230 nan 0.000 0.433 57 A N 0.195 123.028 122.820 0.022 0.000 1.858 57 A HA -0.280 4.039 4.320 -0.001 0.000 0.216 57 A C 2.271 179.886 177.584 0.051 0.000 1.190 57 A CA 1.928 54.016 52.037 0.086 0.000 0.617 57 A CB -0.673 18.554 19.000 0.378 0.000 0.827 57 A HN 0.493 nan 8.150 nan 0.000 0.443 58 E N -0.036 120.317 120.200 0.255 0.000 2.086 58 E HA -0.250 4.099 4.350 -0.001 0.000 0.200 58 E C 2.090 178.787 176.600 0.161 0.000 1.012 58 E CA 1.569 58.138 56.400 0.282 0.000 0.812 58 E CB -0.326 29.500 29.700 0.210 0.000 0.743 58 E HN 0.534 nan 8.360 nan 0.000 0.453 59 A N 0.628 123.490 122.820 0.070 0.000 1.933 59 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 59 A C 2.119 179.718 177.584 0.025 0.000 1.175 59 A CA 1.602 53.667 52.037 0.046 0.000 0.628 59 A CB -0.379 18.633 19.000 0.019 0.000 0.814 59 A HN 0.318 nan 8.150 nan 0.000 0.444 60 Q N -0.876 118.887 119.800 -0.062 0.000 2.049 60 Q HA -0.083 4.257 4.340 -0.001 0.000 0.198 60 Q C 1.841 177.778 176.000 -0.105 0.000 0.971 60 Q CA 1.199 56.925 55.803 -0.130 0.000 0.833 60 Q CB -0.762 27.805 28.738 -0.285 0.000 0.896 60 Q HN 0.673 nan 8.270 nan 0.000 0.434 61 F N 1.311 121.288 119.950 0.045 0.000 2.171 61 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 61 F C 2.575 178.414 175.800 0.065 0.000 1.090 61 F CA 1.016 59.038 58.000 0.037 0.000 1.293 61 F CB -0.596 38.414 39.000 0.017 0.000 1.013 61 F HN 0.073 nan 8.300 nan 0.000 0.486 62 R N 0.362 121.003 120.500 0.235 0.000 2.091 62 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 62 R C 1.926 178.301 176.300 0.125 0.000 1.136 62 R CA 2.042 58.237 56.100 0.159 0.000 0.959 62 R CB -0.531 29.842 30.300 0.121 0.000 0.856 62 R HN 0.191 nan 8.270 nan 0.000 0.437 63 D N -0.015 120.450 120.400 0.108 0.000 2.144 63 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 63 D C 1.860 178.238 176.300 0.131 0.000 0.978 63 D CA 0.707 54.763 54.000 0.094 0.000 0.833 63 D CB -0.005 40.846 40.800 0.085 0.000 0.961 63 D HN 0.175 nan 8.370 nan 0.000 0.470 64 L N -0.021 121.308 121.223 0.178 0.000 1.989 64 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 64 L C 2.149 179.159 176.870 0.233 0.000 1.071 64 L CA 1.610 56.600 54.840 0.251 0.000 0.749 64 L CB -0.694 41.501 42.059 0.227 0.000 0.890 64 L HN -0.009 nan 8.230 nan 0.000 0.431 65 V N -1.023 119.004 119.914 0.188 0.000 2.427 65 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 65 V C 2.747 178.919 176.094 0.130 0.000 1.051 65 V CA 1.651 64.056 62.300 0.177 0.000 1.048 65 V CB -0.585 31.344 31.823 0.177 0.000 0.666 65 V HN 0.644 nan 8.190 nan 0.000 0.456 66 S N -0.223 115.528 115.700 0.085 0.000 2.368 66 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 66 S C 2.168 176.741 174.600 -0.045 0.000 1.030 66 S CA 1.668 59.885 58.200 0.029 0.000 0.999 66 S CB -0.102 63.110 63.200 0.021 0.000 0.844 66 S HN 0.600 nan 8.310 nan 0.000 0.459 67 R N -1.375 119.050 120.500 -0.125 0.000 2.156 67 R HA 0.144 4.483 4.340 -0.001 0.000 0.207 67 R C -0.023 175.904 176.300 -0.622 0.000 1.040 67 R CA 0.674 56.507 56.100 -0.446 0.000 1.013 67 R CB 0.127 30.018 30.300 -0.683 0.000 0.931 67 R HN 0.420 nan 8.270 nan 0.000 0.465 68 Y N 0.178 120.514 120.300 0.060 0.000 2.473 68 Y HA 0.283 4.832 4.550 -0.001 0.000 0.345 68 Y C -1.904 174.068 175.900 0.120 0.000 0.932 68 Y CA -2.398 55.746 58.100 0.075 0.000 1.124 68 Y CB 1.028 39.505 38.460 0.028 0.000 1.162 68 Y HN -0.020 nan 8.280 nan 0.000 0.629 69 P HA -0.109 nan 4.420 nan 0.000 0.226 69 P C 1.208 178.684 177.300 0.293 0.000 1.153 69 P CA 1.453 64.699 63.100 0.245 0.000 0.777 69 P CB 0.193 31.985 31.700 0.154 0.000 0.794 70 T N -5.646 109.044 114.554 0.227 0.000 3.069 70 T HA 0.055 4.405 4.350 -0.001 0.000 0.252 70 T C 0.649 175.442 174.700 0.156 0.000 1.053 70 T CA -0.334 61.880 62.100 0.191 0.000 0.964 70 T CB -1.114 67.824 68.868 0.117 0.000 1.005 70 T HN 0.094 nan 8.240 nan 0.000 0.532 71 H N 1.498 120.624 119.070 0.094 0.000 2.852 71 H HA 0.184 4.739 4.556 -0.001 0.000 0.362 71 H C 1.410 176.706 175.328 -0.053 0.000 1.122 71 H CA 0.640 56.696 56.048 0.012 0.000 1.419 71 H CB 0.763 30.523 29.762 -0.004 0.000 1.401 71 H HN 0.150 nan 8.280 nan 0.000 0.609 72 D N 1.681 121.782 120.400 -0.498 0.000 2.172 72 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 72 D C 1.107 177.303 176.300 -0.174 0.000 0.999 72 D CA 1.557 55.373 54.000 -0.308 0.000 0.856 72 D CB 0.248 40.820 40.800 -0.381 0.000 0.934 72 D HN 0.384 nan 8.370 nan 0.000 0.453 73 K N -0.178 120.252 120.400 0.050 0.000 2.459 73 K HA 0.177 4.496 4.320 -0.001 0.000 0.193 73 K C 1.837 178.314 176.600 -0.206 0.000 1.030 73 K CA 0.597 56.752 56.287 -0.219 0.000 1.026 73 K CB 0.133 32.467 32.500 -0.277 0.000 0.809 73 K HN 0.222 nan 8.250 nan 0.000 0.504 74 A N 1.720 124.478 122.820 -0.104 0.000 1.877 74 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 74 A C 2.418 179.715 177.584 -0.478 0.000 1.186 74 A CA 1.978 53.925 52.037 -0.150 0.000 0.620 74 A CB -0.542 18.456 19.000 -0.003 0.000 0.822 74 A HN 0.266 nan 8.150 nan 0.000 0.443 75 A N -0.485 121.844 122.820 -0.818 0.000 1.883 75 A HA 0.074 4.394 4.320 -0.001 0.000 0.217 75 A C 2.451 179.768 177.584 -0.445 0.000 1.186 75 A CA 2.085 53.522 52.037 -1.000 0.000 0.624 75 A CB -1.493 17.072 19.000 -0.726 0.000 0.822 75 A HN 0.801 nan 8.150 nan 0.000 0.444 76 G N -0.862 107.736 108.800 -0.335 0.000 2.432 76 G HA2 0.040 3.999 3.960 -0.001 0.000 0.219 76 G HA3 0.040 3.999 3.960 -0.001 0.000 0.219 76 G C 1.481 176.302 174.900 -0.132 0.000 1.135 76 G CA 1.282 46.247 45.100 -0.225 0.000 0.767 76 G HN 0.731 nan 8.290 nan 0.000 0.550 77 G N 0.720 109.482 108.800 -0.064 0.000 2.402 77 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.216 77 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.216 77 G C 1.709 176.531 174.900 -0.130 0.000 1.162 77 G CA 0.954 46.077 45.100 0.038 0.000 0.777 77 G HN 0.375 nan 8.290 nan 0.000 0.539 78 L N 0.287 121.454 121.223 -0.094 0.000 2.056 78 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 78 L C 2.546 179.359 176.870 -0.095 0.000 1.078 78 L CA 1.425 56.245 54.840 -0.033 0.000 0.749 78 L CB -0.604 41.489 42.059 0.058 0.000 0.901 78 L HN 0.211 nan 8.230 nan 0.000 0.433 79 L N -0.344 120.789 121.223 -0.150 0.000 2.013 79 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 79 L C 2.397 179.112 176.870 -0.259 0.000 1.073 79 L CA 1.956 56.696 54.840 -0.167 0.000 0.753 79 L CB -0.848 41.110 42.059 -0.168 0.000 0.890 79 L HN 0.176 nan 8.230 nan 0.000 0.432 80 K N -0.506 119.601 120.400 -0.488 0.000 2.217 80 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 80 K C 2.191 178.470 176.600 -0.535 0.000 1.051 80 K CA 1.253 57.056 56.287 -0.806 0.000 0.952 80 K CB -0.459 31.031 32.500 -1.683 0.000 0.736 80 K HN 0.447 nan 8.250 nan 0.000 0.453 81 L N 0.331 121.362 121.223 -0.320 0.000 1.989 81 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 81 L C 2.207 179.116 176.870 0.065 0.000 1.071 81 L CA 1.958 56.840 54.840 0.070 0.000 0.749 81 L CB -0.776 41.353 42.059 0.116 0.000 0.890 81 L HN 0.234 nan 8.230 nan 0.000 0.431 82 G N -0.356 108.446 108.800 0.003 0.000 2.418 82 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 82 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 82 G C 1.532 176.466 174.900 0.056 0.000 1.158 82 G CA 0.917 46.034 45.100 0.027 0.000 0.771 82 G HN 0.387 nan 8.290 nan 0.000 0.545 83 L N 0.766 122.002 121.223 0.023 0.000 2.131 83 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 83 L C 3.139 180.156 176.870 0.245 0.000 1.092 83 L CA 0.998 55.905 54.840 0.112 0.000 0.759 83 L CB -0.320 41.747 42.059 0.012 0.000 0.903 83 L HN 0.176 nan 8.230 nan 0.000 0.435 84 S N -0.536 115.336 115.700 0.287 0.000 2.368 84 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 84 S C 1.944 176.599 174.600 0.093 0.000 1.029 84 S CA 1.149 59.565 58.200 0.360 0.000 0.988 84 S CB -0.148 63.359 63.200 0.511 0.000 0.838 84 S HN 0.455 nan 8.310 nan 0.000 0.462 85 Q N -0.485 119.376 119.800 0.102 0.000 2.084 85 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 85 Q C 1.941 177.929 176.000 -0.020 0.000 0.978 85 Q CA 1.617 57.449 55.803 0.047 0.000 0.844 85 Q CB -0.323 28.457 28.738 0.070 0.000 0.898 85 Q HN 0.659 nan 8.270 nan 0.000 0.426 86 Y N 0.815 121.051 120.300 -0.107 0.000 2.181 86 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 86 Y C 2.186 177.909 175.900 -0.295 0.000 1.146 86 Y CA 1.700 59.712 58.100 -0.147 0.000 1.164 86 Y CB -0.681 37.718 38.460 -0.103 0.000 0.982 86 Y HN 0.074 nan 8.280 nan 0.000 0.515 87 G N -0.295 108.116 108.800 -0.648 0.000 2.442 87 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 87 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 87 G C 1.527 175.882 174.900 -0.910 0.000 1.141 87 G CA 0.937 45.187 45.100 -1.417 0.000 0.763 87 G HN 0.514 nan 8.290 nan 0.000 0.554 88 E N -0.333 119.579 120.200 -0.480 0.000 2.338 88 E HA 0.101 4.451 4.350 -0.001 0.000 0.197 88 E C 1.966 178.465 176.600 -0.168 0.000 1.007 88 E CA 0.355 56.667 56.400 -0.146 0.000 0.849 88 E CB -0.131 29.543 29.700 -0.043 0.000 0.774 88 E HN 0.460 nan 8.360 nan 0.000 0.506 89 G N 1.491 110.119 108.800 -0.287 0.000 2.157 89 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.248 89 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.248 89 G C 0.216 175.038 174.900 -0.131 0.000 0.979 89 G CA -0.048 44.908 45.100 -0.239 0.000 0.650 89 G HN 0.056 nan 8.290 nan 0.000 0.529 90 K N 1.276 121.621 120.400 -0.093 0.000 2.307 90 K HA 0.179 4.499 4.320 -0.001 0.000 0.240 90 K C 1.242 177.853 176.600 0.017 0.000 1.214 90 K CA -0.438 55.834 56.287 -0.024 0.000 1.149 90 K CB 0.068 32.566 32.500 -0.003 0.000 1.668 90 K HN 0.357 nan 8.250 nan 0.000 0.314 91 N N 1.111 119.827 118.700 0.027 0.000 2.084 91 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 91 N C 0.850 176.403 175.510 0.072 0.000 1.030 91 N CA 1.620 54.725 53.050 0.092 0.000 0.849 91 N CB 0.404 38.937 38.487 0.078 0.000 1.012 91 N HN 0.261 nan 8.380 nan 0.000 0.423 92 T N 1.063 115.642 114.554 0.042 0.000 2.708 92 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 92 T C 1.593 176.313 174.700 0.033 0.000 1.037 92 T CA 1.256 63.375 62.100 0.032 0.000 1.146 92 T CB -0.253 68.627 68.868 0.021 0.000 0.865 92 T HN 0.295 nan 8.240 nan 0.000 0.435 93 E N 1.390 121.611 120.200 0.034 0.000 2.085 93 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 93 E C 2.415 179.042 176.600 0.045 0.000 0.994 93 E CA 1.194 57.616 56.400 0.037 0.000 0.801 93 E CB -0.511 29.211 29.700 0.037 0.000 0.743 93 E HN 0.491 nan 8.360 nan 0.000 0.453 94 A N 0.726 123.582 122.820 0.060 0.000 1.902 94 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 94 A C 2.089 179.696 177.584 0.037 0.000 1.181 94 A CA 1.730 53.808 52.037 0.068 0.000 0.623 94 A CB -0.549 18.532 19.000 0.135 0.000 0.818 94 A HN 0.224 nan 8.150 nan 0.000 0.443 95 Q N -0.734 119.086 119.800 0.033 0.000 2.084 95 Q HA -0.242 4.097 4.340 -0.001 0.000 0.202 95 Q C 2.349 178.356 176.000 0.011 0.000 0.978 95 Q CA 1.754 57.564 55.803 0.011 0.000 0.844 95 Q CB -0.224 28.521 28.738 0.012 0.000 0.898 95 Q HN 0.778 nan 8.270 nan 0.000 0.426 96 Q N -0.382 119.429 119.800 0.019 0.000 2.061 96 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 96 Q C 2.118 178.131 176.000 0.022 0.000 0.984 96 Q CA 1.791 57.605 55.803 0.018 0.000 0.846 96 Q CB -0.074 28.677 28.738 0.021 0.000 0.902 96 Q HN 0.343 nan 8.270 nan 0.000 0.421 97 T N 1.331 115.902 114.554 0.028 0.000 2.777 97 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 97 T C 1.867 176.582 174.700 0.025 0.000 1.040 97 T CA 0.840 62.960 62.100 0.034 0.000 1.141 97 T CB -0.160 68.732 68.868 0.041 0.000 0.868 97 T HN 0.157 nan 8.240 nan 0.000 0.444 98 L N 0.842 122.071 121.223 0.009 0.000 2.093 98 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 98 L C 2.854 179.727 176.870 0.004 0.000 1.085 98 L CA 1.066 55.903 54.840 -0.005 0.000 0.755 98 L CB -0.492 41.550 42.059 -0.028 0.000 0.904 98 L HN 0.205 nan 8.230 nan 0.000 0.435 99 Q N 0.440 120.243 119.800 0.005 0.000 2.124 99 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 99 Q C 2.144 178.154 176.000 0.016 0.000 0.977 99 Q CA 1.716 57.523 55.803 0.006 0.000 0.850 99 Q CB -0.158 28.581 28.738 0.003 0.000 0.901 99 Q HN 0.461 nan 8.270 nan 0.000 0.429 100 Q N -0.957 118.858 119.800 0.025 0.000 2.181 100 Q HA -0.125 4.214 4.340 -0.001 0.000 0.205 100 Q C 2.037 178.077 176.000 0.067 0.000 0.980 100 Q CA 1.600 57.423 55.803 0.034 0.000 0.862 100 Q CB -0.026 28.739 28.738 0.045 0.000 0.905 100 Q HN 0.280 nan 8.270 nan 0.000 0.429 101 V N 0.930 120.898 119.914 0.089 0.000 2.295 101 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 101 V C 2.291 178.459 176.094 0.124 0.000 1.049 101 V CA 1.873 64.266 62.300 0.155 0.000 1.024 101 V CB -1.085 30.784 31.823 0.077 0.000 0.648 101 V HN 0.411 nan 8.190 nan 0.000 0.447 102 A N -0.227 122.626 122.820 0.055 0.000 1.933 102 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 102 A C 2.384 179.977 177.584 0.015 0.000 1.175 102 A CA 2.549 54.605 52.037 0.032 0.000 0.628 102 A CB -0.837 18.170 19.000 0.012 0.000 0.814 102 A HN 0.529 nan 8.150 nan 0.000 0.444 103 T N -0.497 114.057 114.554 0.000 0.000 2.851 103 T HA -0.069 4.280 4.350 -0.001 0.000 0.262 103 T C 2.039 176.689 174.700 -0.084 0.000 1.043 103 T CA 1.527 63.607 62.100 -0.032 0.000 1.140 103 T CB -0.130 68.719 68.868 -0.030 0.000 0.872 103 T HN 0.607 nan 8.240 nan 0.000 0.446 104 Q N -0.514 119.208 119.800 -0.130 0.000 2.302 104 Q HA 0.085 4.425 4.340 -0.001 0.000 0.202 104 Q C -0.040 175.586 176.000 -0.623 0.000 0.936 104 Q CA 0.742 56.314 55.803 -0.386 0.000 0.886 104 Q CB 0.312 28.766 28.738 -0.474 0.000 0.986 104 Q HN 0.567 nan 8.270 nan 0.000 0.487 105 Y N 0.303 120.596 120.300 -0.010 0.000 2.516 105 Y HA 0.285 4.834 4.550 -0.001 0.000 0.341 105 Y C -2.271 173.618 175.900 -0.018 0.000 0.912 105 Y CA -2.812 55.279 58.100 -0.015 0.000 1.167 105 Y CB 0.446 38.895 38.460 -0.018 0.000 1.195 105 Y HN 0.016 nan 8.280 nan 0.000 0.610 106 P HA 0.104 nan 4.420 nan 0.000 0.268 106 P C 1.098 178.421 177.300 0.038 0.000 1.205 106 P CA 1.271 64.392 63.100 0.034 0.000 0.771 106 P CB 1.383 33.085 31.700 0.002 0.000 0.858 107 G N 1.644 110.461 108.800 0.028 0.000 2.184 107 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.264 107 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.264 107 G C 0.360 175.273 174.900 0.020 0.000 0.975 107 G CA 0.458 45.569 45.100 0.019 0.000 0.642 107 G HN 0.901 nan 8.290 nan 0.000 0.536 108 S N -0.322 115.400 115.700 0.036 0.000 2.603 108 S HA 0.484 4.954 4.470 -0.001 0.000 0.268 108 S C 0.951 175.547 174.600 -0.007 0.000 1.317 108 S CA 0.619 58.829 58.200 0.016 0.000 1.012 108 S CB 1.796 65.011 63.200 0.025 0.000 0.926 108 S HN 0.301 nan 8.310 nan 0.000 0.539 109 D N 1.668 122.051 120.400 -0.027 0.000 2.149 109 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 109 D C 1.995 178.269 176.300 -0.043 0.000 0.990 109 D CA 1.715 55.695 54.000 -0.033 0.000 0.839 109 D CB -0.486 40.290 40.800 -0.039 0.000 0.948 109 D HN 0.700 nan 8.370 nan 0.000 0.460 110 A N 0.258 123.039 122.820 -0.065 0.000 1.933 110 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 110 A C 2.343 179.899 177.584 -0.046 0.000 1.175 110 A CA 1.953 53.941 52.037 -0.081 0.000 0.628 110 A CB -0.902 18.014 19.000 -0.141 0.000 0.814 110 A HN 0.326 nan 8.150 nan 0.000 0.444 111 A N -0.311 122.501 122.820 -0.012 0.000 1.968 111 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 111 A C 2.219 179.798 177.584 -0.007 0.000 1.169 111 A CA 1.470 53.512 52.037 0.009 0.000 0.638 111 A CB -0.467 18.557 19.000 0.040 0.000 0.812 111 A HN 0.568 nan 8.150 nan 0.000 0.446 112 R N -0.127 120.365 120.500 -0.013 0.000 2.073 112 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 112 R C 1.826 178.111 176.300 -0.025 0.000 1.134 112 R CA 2.011 58.101 56.100 -0.016 0.000 0.952 112 R CB -0.435 29.856 30.300 -0.015 0.000 0.850 112 R HN 0.282 nan 8.270 nan 0.000 0.433 113 V N 1.280 121.174 119.914 -0.034 0.000 2.358 113 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 113 V C 2.577 178.640 176.094 -0.051 0.000 1.047 113 V CA 1.757 64.032 62.300 -0.043 0.000 1.035 113 V CB -0.743 31.050 31.823 -0.051 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 A N -0.883 121.907 122.820 -0.049 0.000 1.908 114 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 114 A C 2.214 179.771 177.584 -0.045 0.000 1.181 114 A CA 1.740 53.747 52.037 -0.050 0.000 0.627 114 A CB -0.472 18.508 19.000 -0.032 0.000 0.818 114 A HN 0.495 nan 8.150 nan 0.000 0.445 115 Q N -0.424 119.356 119.800 -0.033 0.000 2.079 115 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 115 Q C 2.025 178.001 176.000 -0.040 0.000 0.974 115 Q CA 1.373 57.158 55.803 -0.031 0.000 0.840 115 Q CB -0.328 28.398 28.738 -0.021 0.000 0.898 115 Q HN 0.705 nan 8.270 nan 0.000 0.430 116 E N 0.240 120.415 120.200 -0.042 0.000 2.051 116 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 116 E C 1.969 178.529 176.600 -0.068 0.000 0.991 116 E CA 0.782 57.154 56.400 -0.046 0.000 0.799 116 E CB -0.041 29.635 29.700 -0.040 0.000 0.748 116 E HN 0.227 nan 8.360 nan 0.000 0.449 117 R N 0.590 121.038 120.500 -0.086 0.000 2.092 117 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 117 R C 2.469 178.679 176.300 -0.150 0.000 1.119 117 R CA 0.415 56.434 56.100 -0.135 0.000 0.970 117 R CB -1.041 29.169 30.300 -0.150 0.000 0.864 117 R HN 0.169 nan 8.270 nan 0.000 0.440 118 L N 1.737 122.897 121.223 -0.104 0.000 2.012 118 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 118 L C 2.124 178.950 176.870 -0.073 0.000 1.073 118 L CA 1.855 56.644 54.840 -0.084 0.000 0.748 118 L CB -0.523 41.505 42.059 -0.052 0.000 0.891 118 L HN 0.032 nan 8.230 nan 0.000 0.431 119 Q N -0.634 119.130 119.800 -0.061 0.000 2.119 119 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 119 Q C 2.401 178.368 176.000 -0.055 0.000 0.972 119 Q CA 1.607 57.382 55.803 -0.047 0.000 0.847 119 Q CB -0.482 28.235 28.738 -0.036 0.000 0.903 119 Q HN 0.563 nan 8.270 nan 0.000 0.433 120 S N 0.755 116.408 115.700 -0.078 0.000 2.368 120 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 120 S C 2.032 176.576 174.600 -0.093 0.000 1.030 120 S CA 0.893 59.042 58.200 -0.084 0.000 0.999 120 S CB -0.171 62.959 63.200 -0.116 0.000 0.844 120 S HN 0.308 nan 8.310 nan 0.000 0.459 121 I N 0.848 121.335 120.570 -0.138 0.000 2.202 121 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 121 I C 2.720 178.817 176.117 -0.034 0.000 1.091 121 I CA 1.055 62.285 61.300 -0.116 0.000 1.368 121 I CB -0.320 37.574 38.000 -0.176 0.000 1.058 121 I HN 0.196 nan 8.210 nan 0.000 0.410 122 R N 1.313 121.792 120.500 -0.036 0.000 2.091 122 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 122 R C 2.019 178.314 176.300 -0.009 0.000 1.136 122 R CA 1.544 57.635 56.100 -0.015 0.000 0.959 122 R CB -0.180 30.109 30.300 -0.019 0.000 0.856 122 R HN 0.341 nan 8.270 nan 0.000 0.437 123 L N 0.152 121.366 121.223 -0.015 0.000 2.591 123 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 123 L C 1.140 178.009 176.870 -0.001 0.000 1.133 123 L CA -0.194 54.642 54.840 -0.008 0.000 0.880 123 L CB 0.411 42.464 42.059 -0.012 0.000 1.033 123 L HN 0.203 nan 8.230 nan 0.000 0.450 124 G N 0.000 108.802 108.800 0.004 0.000 5.446 124 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 124 G CA 0.000 45.112 45.100 0.020 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925