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 3hef_1_A DATA FIRST_RESID 10 DATA SEQUENCE PSDYMPEVAD DICSLLSSGE SLLKVCKRPG MPDKSTVFRW LAKHEDFRDK DATA SEQUENCE YAKATEARAD SIFEEIFEIA DNAIPDAAEV AKARLRVDTR KWALARMNPR DATA SEQUENCE KYGDKVTNEL VGKDGGAIQI ETS 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.316 177.300 0.026 0.000 1.155 10 P CA 0.000 63.114 63.100 0.024 0.000 0.800 10 P CB 0.000 31.716 31.700 0.027 0.000 0.726 11 S N -1.078 114.662 115.700 0.067 0.000 2.779 11 S HA 0.359 4.829 4.470 -0.000 0.000 0.235 11 S C -0.707 174.013 174.600 0.201 0.000 0.764 11 S CA -0.838 57.411 58.200 0.081 0.000 1.050 11 S CB -0.392 62.832 63.200 0.039 0.000 1.485 11 S HN 0.489 nan 8.310 nan 0.000 0.485 12 D N 0.519 121.080 120.400 0.269 0.000 2.340 12 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 12 D C -0.500 176.051 176.300 0.420 0.000 1.001 12 D CA -0.821 53.358 54.000 0.299 0.000 0.888 12 D CB 0.461 41.347 40.800 0.143 0.000 1.310 12 D HN 0.134 nan 8.370 nan 0.000 0.474 13 Y N 1.093 121.423 120.300 0.049 0.000 2.632 13 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 13 Y C -0.553 175.019 175.900 -0.547 0.000 1.174 13 Y CA 0.177 57.872 58.100 -0.676 0.000 1.469 13 Y CB 0.404 38.406 38.460 -0.764 0.000 1.242 13 Y HN 0.229 nan 8.280 nan 0.000 0.540 14 M N 9.619 128.267 119.600 -1.586 0.000 2.122 14 M HA 0.200 4.680 4.480 -0.000 0.000 0.269 14 M C -2.187 173.434 176.300 -1.132 0.000 0.954 14 M CA -1.836 52.869 55.300 -0.991 0.000 0.998 14 M CB 1.799 34.187 32.600 -0.354 0.000 1.755 14 M HN 0.383 nan 8.290 nan 0.000 0.459 15 P HA -0.134 nan 4.420 nan 0.000 0.216 15 P C 0.877 177.991 177.300 -0.309 0.000 1.150 15 P CA 1.515 64.256 63.100 -0.598 0.000 0.837 15 P CB 0.400 31.903 31.700 -0.328 0.000 0.786 16 E N -0.691 119.357 120.200 -0.252 0.000 2.150 16 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 16 E C 1.811 178.358 176.600 -0.089 0.000 0.985 16 E CA 1.253 57.575 56.400 -0.130 0.000 0.814 16 E CB -0.331 29.307 29.700 -0.104 0.000 0.752 16 E HN 0.218 nan 8.360 nan 0.000 0.466 17 V N -2.256 117.590 119.914 -0.114 0.000 3.052 17 V HA 0.170 4.290 4.120 -0.000 0.000 0.254 17 V C 2.131 178.251 176.094 0.043 0.000 1.100 17 V CA 0.991 63.283 62.300 -0.013 0.000 1.112 17 V CB -0.053 31.795 31.823 0.042 0.000 0.738 17 V HN 0.145 nan 8.190 nan 0.000 0.469 18 A N 1.148 123.935 122.820 -0.055 0.000 1.898 18 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 18 A C 1.954 179.656 177.584 0.197 0.000 1.181 18 A CA 2.193 54.244 52.037 0.023 0.000 0.620 18 A CB -0.861 17.963 19.000 -0.292 0.000 0.819 18 A HN 0.651 nan 8.150 nan 0.000 0.442 19 D N -0.342 120.110 120.400 0.086 0.000 2.084 19 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 19 D C 1.705 178.060 176.300 0.092 0.000 0.985 19 D CA 1.513 55.571 54.000 0.098 0.000 0.826 19 D CB -0.216 40.608 40.800 0.039 0.000 0.978 19 D HN 0.318 nan 8.370 nan 0.000 0.456 20 D N -0.131 120.305 120.400 0.061 0.000 2.158 20 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 20 D C 2.164 178.511 176.300 0.078 0.000 0.995 20 D CA 0.907 54.939 54.000 0.052 0.000 0.846 20 D CB -0.337 40.482 40.800 0.032 0.000 0.941 20 D HN 0.413 nan 8.370 nan 0.000 0.456 21 I N -0.087 120.560 120.570 0.128 0.000 2.142 21 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 21 I C 2.735 178.939 176.117 0.145 0.000 1.078 21 I CA 0.854 62.253 61.300 0.165 0.000 1.343 21 I CB -0.369 37.810 38.000 0.299 0.000 1.046 21 I HN 0.151 nan 8.210 nan 0.000 0.405 22 C N 0.134 119.541 119.300 0.178 0.000 2.403 22 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 22 C C 3.217 178.229 174.990 0.036 0.000 1.248 22 C CA 1.207 60.279 59.018 0.089 0.000 1.762 22 C CB -1.057 26.755 27.740 0.119 0.000 2.014 22 C HN 0.505 nan 8.230 nan 0.000 0.486 23 S N 0.958 116.688 115.700 0.049 0.000 2.353 23 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 23 S C 1.664 176.275 174.600 0.019 0.000 1.035 23 S CA 1.397 59.614 58.200 0.029 0.000 1.025 23 S CB -0.359 62.860 63.200 0.030 0.000 0.902 23 S HN 0.411 nan 8.310 nan 0.000 0.440 24 L N 1.503 122.741 121.223 0.025 0.000 2.042 24 L HA -0.060 4.279 4.340 -0.000 0.000 0.210 24 L C 2.193 179.067 176.870 0.007 0.000 1.076 24 L CA 1.387 56.237 54.840 0.018 0.000 0.749 24 L CB -1.076 40.997 42.059 0.023 0.000 0.893 24 L HN 0.280 nan 8.230 nan 0.000 0.432 25 L N -1.374 119.847 121.223 -0.005 0.000 1.970 25 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 25 L C 2.586 179.433 176.870 -0.038 0.000 1.071 25 L CA 1.515 56.331 54.840 -0.039 0.000 0.751 25 L CB -0.752 41.239 42.059 -0.115 0.000 0.889 25 L HN 0.224 nan 8.230 nan 0.000 0.432 26 S N -0.139 115.540 115.700 -0.036 0.000 2.392 26 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 26 S C 2.022 176.623 174.600 0.001 0.000 1.041 26 S CA 1.764 59.952 58.200 -0.020 0.000 1.026 26 S CB -0.447 62.748 63.200 -0.009 0.000 0.845 26 S HN 0.652 nan 8.310 nan 0.000 0.465 27 S N 0.256 115.960 115.700 0.005 0.000 2.603 27 S HA 0.262 4.732 4.470 -0.000 0.000 0.229 27 S C 1.476 176.085 174.600 0.015 0.000 0.972 27 S CA 1.000 59.209 58.200 0.014 0.000 0.935 27 S CB -0.156 63.052 63.200 0.013 0.000 0.769 27 S HN 0.864 nan 8.310 nan 0.000 0.536 28 G N 0.401 109.207 108.800 0.010 0.000 2.195 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 28 G C -0.188 174.719 174.900 0.012 0.000 0.990 28 G CA 0.055 45.163 45.100 0.013 0.000 0.639 28 G HN 0.668 nan 8.290 nan 0.000 0.514 29 E N 1.599 121.805 120.200 0.011 0.000 2.324 29 E HA 0.445 4.795 4.350 -0.000 0.000 0.271 29 E C 0.902 177.513 176.600 0.018 0.000 1.028 29 E CA 0.350 56.758 56.400 0.014 0.000 0.890 29 E CB 0.442 30.150 29.700 0.014 0.000 1.004 29 E HN 0.292 nan 8.360 nan 0.000 0.431 30 S N 3.761 119.476 115.700 0.025 0.000 2.558 30 S HA -0.091 4.379 4.470 -0.000 0.000 0.288 30 S C 1.201 175.824 174.600 0.038 0.000 1.318 30 S CA -0.512 57.711 58.200 0.038 0.000 1.056 30 S CB 0.594 63.819 63.200 0.043 0.000 0.853 30 S HN 0.629 nan 8.310 nan 0.000 0.505 31 L N 5.764 127.019 121.223 0.053 0.000 2.081 31 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 31 L C 2.013 178.894 176.870 0.019 0.000 1.080 31 L CA 1.763 56.628 54.840 0.041 0.000 0.754 31 L CB -0.674 41.416 42.059 0.053 0.000 0.893 31 L HN 0.878 nan 8.230 nan 0.000 0.433 32 L N -0.475 120.770 121.223 0.036 0.000 1.989 32 L HA -0.278 4.062 4.340 -0.000 0.000 0.211 32 L C 2.557 179.436 176.870 0.015 0.000 1.071 32 L CA 1.978 56.834 54.840 0.027 0.000 0.749 32 L CB -0.649 41.435 42.059 0.041 0.000 0.890 32 L HN 0.274 nan 8.230 nan 0.000 0.431 33 K N -0.363 120.048 120.400 0.018 0.000 2.515 33 K HA -0.101 4.219 4.320 -0.000 0.000 0.196 33 K C 1.642 178.248 176.600 0.009 0.000 1.038 33 K CA 0.513 56.808 56.287 0.013 0.000 0.967 33 K CB 0.236 32.745 32.500 0.015 0.000 0.780 33 K HN 0.126 nan 8.250 nan 0.000 0.483 34 V N -0.321 119.599 119.914 0.010 0.000 2.341 34 V HA -0.206 3.914 4.120 -0.000 0.000 0.240 34 V C 2.187 178.279 176.094 -0.003 0.000 1.035 34 V CA 1.156 63.461 62.300 0.009 0.000 1.033 34 V CB -0.194 31.641 31.823 0.020 0.000 0.678 34 V HN 0.440 nan 8.190 nan 0.000 0.464 35 C N 0.166 119.454 119.300 -0.019 0.000 2.419 35 C HA -0.126 4.334 4.460 -0.000 0.000 0.281 35 C C 2.551 177.524 174.990 -0.029 0.000 1.336 35 C CA 0.897 59.889 59.018 -0.042 0.000 1.770 35 C CB -1.110 26.585 27.740 -0.075 0.000 1.929 35 C HN 0.551 nan 8.230 nan 0.000 0.509 36 K N 0.923 121.313 120.400 -0.016 0.000 2.585 36 K HA -0.056 4.264 4.320 -0.000 0.000 0.194 36 K C 0.460 177.056 176.600 -0.008 0.000 1.037 36 K CA 0.497 56.778 56.287 -0.010 0.000 0.964 36 K CB -0.040 32.459 32.500 -0.002 0.000 0.787 36 K HN 0.542 nan 8.250 nan 0.000 0.488 37 R N 1.394 121.889 120.500 -0.009 0.000 2.349 37 R HA 0.207 4.547 4.340 -0.000 0.000 0.299 37 R C -2.482 173.813 176.300 -0.008 0.000 1.027 37 R CA -2.227 53.870 56.100 -0.005 0.000 0.958 37 R CB 0.840 31.140 30.300 -0.001 0.000 1.047 37 R HN -0.020 nan 8.270 nan 0.000 0.468 38 P HA -0.106 nan 4.420 nan 0.000 0.260 38 P C 0.573 177.870 177.300 -0.005 0.000 1.172 38 P CA 1.254 64.351 63.100 -0.005 0.000 0.760 38 P CB 0.431 32.129 31.700 -0.003 0.000 0.773 39 G N 2.168 110.965 108.800 -0.006 0.000 2.179 39 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 39 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 39 G C 0.218 175.116 174.900 -0.005 0.000 0.977 39 G CA -0.318 44.780 45.100 -0.003 0.000 0.641 39 G HN 0.414 nan 8.290 nan 0.000 0.533 40 M N 0.937 120.528 119.600 -0.014 0.000 2.274 40 M HA 0.373 4.853 4.480 -0.000 0.000 0.344 40 M C -2.035 174.227 176.300 -0.063 0.000 1.161 40 M CA -2.212 53.072 55.300 -0.026 0.000 1.126 40 M CB 0.417 33.002 32.600 -0.025 0.000 1.522 40 M HN -0.101 nan 8.290 nan 0.000 0.461 41 P HA 0.069 nan 4.420 nan 0.000 0.269 41 P C -1.031 176.136 177.300 -0.222 0.000 1.215 41 P CA -0.255 62.706 63.100 -0.232 0.000 0.780 41 P CB 0.221 31.590 31.700 -0.552 0.000 0.898 42 D N 0.483 120.763 120.400 -0.200 0.000 2.354 42 D HA 0.090 4.730 4.640 -0.000 0.000 0.247 42 D C 0.821 176.999 176.300 -0.204 0.000 1.138 42 D CA -0.534 53.377 54.000 -0.148 0.000 0.958 42 D CB 0.492 41.240 40.800 -0.085 0.000 1.144 42 D HN 0.040 nan 8.370 nan 0.000 0.458 43 K N 0.563 120.877 120.400 -0.144 0.000 2.034 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 43 K C 1.974 178.480 176.600 -0.156 0.000 1.051 43 K CA 1.984 58.152 56.287 -0.198 0.000 0.931 43 K CB -1.249 31.254 32.500 0.005 0.000 0.715 43 K HN 0.361 nan 8.250 nan 0.000 0.446 44 S N 0.539 116.256 115.700 0.028 0.000 2.365 44 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 44 S C 2.079 176.670 174.600 -0.014 0.000 1.039 44 S CA 1.968 60.232 58.200 0.107 0.000 1.033 44 S CB -0.855 62.379 63.200 0.056 0.000 0.887 44 S HN 0.481 nan 8.310 nan 0.000 0.447 45 T N 2.157 116.601 114.554 -0.183 0.000 2.746 45 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 45 T C 1.980 176.299 174.700 -0.635 0.000 1.039 45 T CA 1.240 63.118 62.100 -0.371 0.000 1.142 45 T CB -0.464 68.114 68.868 -0.483 0.000 0.866 45 T HN 0.215 nan 8.240 nan 0.000 0.444 46 V N 0.941 120.476 119.914 -0.632 0.000 2.332 46 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 46 V C 2.146 178.141 176.094 -0.165 0.000 1.055 46 V CA 1.621 63.612 62.300 -0.515 0.000 1.038 46 V CB -0.841 30.713 31.823 -0.448 0.000 0.651 46 V HN 0.379 nan 8.190 nan 0.000 0.450 47 F N 0.309 120.223 119.950 -0.061 0.000 2.293 47 F HA -0.060 4.467 4.527 0.001 0.000 0.300 47 F C 2.506 178.328 175.800 0.037 0.000 1.086 47 F CA 1.571 59.557 58.000 -0.022 0.000 1.375 47 F CB -0.631 38.350 39.000 -0.031 0.000 1.045 47 F HN 0.027 nan 8.300 nan 0.000 0.516 48 R N -0.534 120.079 120.500 0.188 0.000 2.066 48 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 48 R C 2.129 178.623 176.300 0.324 0.000 1.131 48 R CA 1.834 58.047 56.100 0.189 0.000 0.955 48 R CB -0.540 29.837 30.300 0.128 0.000 0.851 48 R HN 0.175 nan 8.270 nan 0.000 0.432 49 W N 0.685 122.094 121.300 0.183 0.000 2.338 49 W HA -0.133 4.527 4.660 -0.000 0.000 0.304 49 W C 1.742 178.469 176.519 0.346 0.000 1.212 49 W CA 0.368 57.877 57.345 0.274 0.000 1.264 49 W CB -0.978 28.622 29.460 0.233 0.000 1.142 49 W HN 0.175 nan 8.180 nan 0.000 0.512 50 L N 0.322 121.880 121.223 0.559 0.000 2.651 50 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 50 L C 1.725 178.704 176.870 0.182 0.000 1.173 50 L CA 1.493 56.511 54.840 0.296 0.000 0.843 50 L CB -1.082 41.019 42.059 0.070 0.000 0.964 50 L HN -0.016 nan 8.230 nan 0.000 0.454 51 A N -2.150 120.780 122.820 0.183 0.000 2.624 51 A HA 0.324 4.644 4.320 -0.000 0.000 0.287 51 A C 1.205 178.798 177.584 0.015 0.000 1.087 51 A CA -0.269 51.819 52.037 0.085 0.000 0.964 51 A CB 0.154 19.199 19.000 0.076 0.000 1.231 51 A HN 0.289 nan 8.150 nan 0.000 0.551 52 K N 0.149 120.530 120.400 -0.033 0.000 2.603 52 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 52 K C -1.054 175.119 176.600 -0.712 0.000 1.213 52 K CA -0.163 55.934 56.287 -0.317 0.000 1.084 52 K CB 0.687 32.969 32.500 -0.364 0.000 0.981 52 K HN 0.399 nan 8.250 nan 0.000 0.577 53 H N 0.688 119.745 119.070 -0.022 0.000 3.059 53 H HA 0.061 4.617 4.556 0.000 0.000 0.302 53 H C 0.121 175.500 175.328 0.085 0.000 1.264 53 H CA -0.267 55.746 56.048 -0.059 0.000 1.615 53 H CB 1.320 30.964 29.762 -0.196 0.000 1.795 53 H HN 0.166 nan 8.280 nan 0.000 0.556 54 E N 2.082 122.353 120.200 0.118 0.000 2.118 54 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 54 E C 1.551 178.238 176.600 0.144 0.000 0.992 54 E CA 1.168 57.631 56.400 0.104 0.000 0.804 54 E CB 0.320 30.053 29.700 0.055 0.000 0.741 54 E HN 0.537 nan 8.360 nan 0.000 0.458 55 D N -0.560 119.937 120.400 0.161 0.000 2.265 55 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 55 D C 1.579 178.042 176.300 0.271 0.000 0.977 55 D CA 0.753 54.855 54.000 0.171 0.000 0.871 55 D CB -0.047 40.839 40.800 0.143 0.000 0.925 55 D HN 0.230 nan 8.370 nan 0.000 0.485 56 F N 1.694 121.727 119.950 0.139 0.000 2.188 56 F HA 0.182 4.709 4.527 -0.000 0.000 0.289 56 F C 2.381 178.300 175.800 0.199 0.000 1.082 56 F CA 0.649 58.760 58.000 0.186 0.000 1.282 56 F CB -0.396 38.747 39.000 0.239 0.000 1.060 56 F HN -0.217 nan 8.300 nan 0.000 0.493 57 R N 0.210 120.761 120.500 0.085 0.000 2.170 57 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 57 R C 1.820 178.132 176.300 0.020 0.000 1.145 57 R CA 1.584 57.661 56.100 -0.038 0.000 0.984 57 R CB -0.729 29.590 30.300 0.032 0.000 0.869 57 R HN 0.353 nan 8.270 nan 0.000 0.455 58 D N 1.383 121.822 120.400 0.066 0.000 2.091 58 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 58 D C 1.577 177.914 176.300 0.062 0.000 0.980 58 D CA 1.444 55.483 54.000 0.065 0.000 0.831 58 D CB 0.053 40.898 40.800 0.075 0.000 0.987 58 D HN 0.291 nan 8.370 nan 0.000 0.460 59 K N -1.189 119.268 120.400 0.094 0.000 2.442 59 K HA -0.156 4.164 4.320 -0.000 0.000 0.198 59 K C 1.994 178.623 176.600 0.049 0.000 1.042 59 K CA 0.768 57.113 56.287 0.096 0.000 0.958 59 K CB -0.420 32.190 32.500 0.183 0.000 0.766 59 K HN 0.259 nan 8.250 nan 0.000 0.474 60 Y N 1.370 121.571 120.300 -0.165 0.000 2.301 60 Y HA 0.136 4.686 4.550 0.000 0.000 0.295 60 Y C 2.542 178.378 175.900 -0.106 0.000 1.119 60 Y CA 0.917 58.881 58.100 -0.227 0.000 1.162 60 Y CB 0.029 38.179 38.460 -0.517 0.000 1.046 60 Y HN 0.120 nan 8.280 nan 0.000 0.538 61 A N 1.204 124.065 122.820 0.068 0.000 1.902 61 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 61 A C 2.136 179.705 177.584 -0.024 0.000 1.181 61 A CA 2.070 54.130 52.037 0.038 0.000 0.623 61 A CB -0.634 18.397 19.000 0.052 0.000 0.818 61 A HN 0.616 nan 8.150 nan 0.000 0.443 62 K N -0.383 120.005 120.400 -0.021 0.000 2.057 62 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 62 K C 2.023 178.592 176.600 -0.052 0.000 1.050 62 K CA 1.265 57.538 56.287 -0.023 0.000 0.935 62 K CB -0.524 31.974 32.500 -0.003 0.000 0.715 62 K HN 0.218 nan 8.250 nan 0.000 0.439 63 A N 1.456 124.218 122.820 -0.097 0.000 1.972 63 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 63 A C 2.221 179.704 177.584 -0.169 0.000 1.169 63 A CA 1.989 53.946 52.037 -0.133 0.000 0.635 63 A CB -1.122 17.764 19.000 -0.191 0.000 0.810 63 A HN 0.435 nan 8.150 nan 0.000 0.446 64 T N -0.164 114.256 114.554 -0.223 0.000 2.777 64 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 64 T C 1.748 176.419 174.700 -0.048 0.000 1.040 64 T CA 1.605 63.605 62.100 -0.166 0.000 1.141 64 T CB -0.204 68.580 68.868 -0.141 0.000 0.868 64 T HN 0.657 nan 8.240 nan 0.000 0.444 65 E N 0.825 121.010 120.200 -0.024 0.000 2.150 65 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 65 E C 2.482 179.105 176.600 0.039 0.000 0.985 65 E CA 0.839 57.253 56.400 0.023 0.000 0.814 65 E CB -0.138 29.566 29.700 0.006 0.000 0.752 65 E HN 0.458 nan 8.360 nan 0.000 0.466 66 A N 1.532 124.356 122.820 0.007 0.000 1.898 66 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 66 A C 2.088 179.688 177.584 0.026 0.000 1.181 66 A CA 1.319 53.367 52.037 0.018 0.000 0.620 66 A CB -0.399 18.601 19.000 -0.001 0.000 0.819 66 A HN 0.084 nan 8.150 nan 0.000 0.442 67 R N -0.162 120.337 120.500 -0.003 0.000 2.091 67 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 67 R C 2.239 178.555 176.300 0.028 0.000 1.136 67 R CA 1.567 57.666 56.100 -0.001 0.000 0.959 67 R CB -0.444 29.833 30.300 -0.037 0.000 0.856 67 R HN 0.413 nan 8.270 nan 0.000 0.437 68 A N 1.204 124.052 122.820 0.047 0.000 1.908 68 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 68 A C 1.655 179.284 177.584 0.076 0.000 1.181 68 A CA 1.910 53.978 52.037 0.051 0.000 0.627 68 A CB -0.514 18.585 19.000 0.165 0.000 0.818 68 A HN 0.419 nan 8.150 nan 0.000 0.445 69 D N -0.337 120.160 120.400 0.162 0.000 2.178 69 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 69 D C 2.224 178.633 176.300 0.181 0.000 0.974 69 D CA 1.401 55.523 54.000 0.204 0.000 0.841 69 D CB -0.222 40.666 40.800 0.147 0.000 0.953 69 D HN 0.380 nan 8.370 nan 0.000 0.478 70 S N 0.205 115.972 115.700 0.111 0.000 2.357 70 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 70 S C 2.170 176.824 174.600 0.090 0.000 1.031 70 S CA 0.329 58.583 58.200 0.091 0.000 0.982 70 S CB -0.009 63.222 63.200 0.053 0.000 0.853 70 S HN 0.244 nan 8.310 nan 0.000 0.458 71 I N 0.652 121.258 120.570 0.061 0.000 2.286 71 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 71 I C 2.081 178.222 176.117 0.039 0.000 1.115 71 I CA 1.067 62.384 61.300 0.029 0.000 1.392 71 I CB -0.331 37.666 38.000 -0.006 0.000 1.065 71 I HN 0.221 nan 8.210 nan 0.000 0.418 72 F N 2.057 121.949 119.950 -0.096 0.000 2.126 72 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 72 F C 2.462 178.361 175.800 0.164 0.000 1.096 72 F CA 1.742 59.707 58.000 -0.060 0.000 1.255 72 F CB -0.104 38.860 39.000 -0.060 0.000 0.997 72 F HN 0.017 nan 8.300 nan 0.000 0.479 73 E N 0.142 120.450 120.200 0.181 0.000 2.158 73 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 73 E C 2.117 178.789 176.600 0.120 0.000 0.982 73 E CA 0.971 57.456 56.400 0.141 0.000 0.823 73 E CB -0.467 29.301 29.700 0.114 0.000 0.766 73 E HN 0.658 nan 8.360 nan 0.000 0.468 74 E N 1.263 121.501 120.200 0.062 0.000 2.110 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 74 E C 2.273 178.871 176.600 -0.003 0.000 0.988 74 E CA 1.179 57.597 56.400 0.030 0.000 0.804 74 E CB -0.226 29.483 29.700 0.014 0.000 0.745 74 E HN 0.384 nan 8.360 nan 0.000 0.458 75 I N -1.887 118.636 120.570 -0.077 0.000 2.454 75 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 75 I C 1.668 177.654 176.117 -0.219 0.000 1.156 75 I CA 0.985 62.174 61.300 -0.185 0.000 1.433 75 I CB -0.521 37.292 38.000 -0.312 0.000 1.082 75 I HN -0.044 nan 8.210 nan 0.000 0.432 76 F N 1.809 121.651 119.950 -0.180 0.000 2.146 76 F HA -0.120 4.407 4.527 0.000 0.000 0.298 76 F C 2.733 178.481 175.800 -0.086 0.000 1.096 76 F CA 1.994 59.910 58.000 -0.140 0.000 1.275 76 F CB -0.471 38.438 39.000 -0.150 0.000 1.008 76 F HN 0.148 nan 8.300 nan 0.000 0.480 77 E N 0.729 121.001 120.200 0.121 0.000 2.072 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 77 E C 2.251 178.862 176.600 0.018 0.000 0.985 77 E CA 1.244 57.678 56.400 0.057 0.000 0.801 77 E CB -0.199 29.525 29.700 0.041 0.000 0.750 77 E HN 0.401 nan 8.360 nan 0.000 0.452 78 I N 0.865 121.431 120.570 -0.006 0.000 2.226 78 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 78 I C 2.541 178.640 176.117 -0.030 0.000 1.100 78 I CA 1.050 62.336 61.300 -0.022 0.000 1.374 78 I CB -0.294 37.684 38.000 -0.037 0.000 1.057 78 I HN 0.176 nan 8.210 nan 0.000 0.413 79 A N 0.527 123.318 122.820 -0.048 0.000 1.855 79 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 79 A C 1.960 179.533 177.584 -0.019 0.000 1.191 79 A CA 1.875 53.882 52.037 -0.050 0.000 0.613 79 A CB -0.558 18.385 19.000 -0.096 0.000 0.829 79 A HN 0.313 nan 8.150 nan 0.000 0.442 80 D N 0.264 120.666 120.400 0.003 0.000 2.178 80 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 80 D C 0.617 176.923 176.300 0.010 0.000 0.974 80 D CA 0.912 54.923 54.000 0.018 0.000 0.841 80 D CB -0.284 40.543 40.800 0.045 0.000 0.953 80 D HN 0.348 nan 8.370 nan 0.000 0.478 81 N N 0.314 119.019 118.700 0.007 0.000 2.251 81 N HA 0.177 4.917 4.740 -0.000 0.000 0.217 81 N C -0.156 175.353 175.510 -0.002 0.000 1.124 81 N CA -0.095 52.958 53.050 0.004 0.000 0.843 81 N CB 0.411 38.901 38.487 0.006 0.000 1.024 81 N HN 0.004 nan 8.380 nan 0.000 0.501 82 A N 0.724 123.540 122.820 -0.006 0.000 2.511 82 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 82 A C 0.530 178.110 177.584 -0.007 0.000 1.069 82 A CA -0.221 51.811 52.037 -0.009 0.000 0.763 82 A CB -0.075 18.917 19.000 -0.014 0.000 1.001 82 A HN 0.260 nan 8.150 nan 0.000 0.498 83 I N 4.324 124.890 120.570 -0.007 0.000 2.533 83 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 83 I C -1.372 174.742 176.117 -0.006 0.000 1.109 83 I CA -1.304 59.993 61.300 -0.005 0.000 1.412 83 I CB 1.038 39.035 38.000 -0.005 0.000 1.396 83 I HN 0.508 nan 8.210 nan 0.000 0.543 84 P HA 0.043 nan 4.420 nan 0.000 0.231 84 P C -0.977 176.320 177.300 -0.006 0.000 1.756 84 P CA 0.137 63.234 63.100 -0.005 0.000 0.990 84 P CB -0.342 31.356 31.700 -0.004 0.000 1.973 85 D N -0.019 120.377 120.400 -0.007 0.000 2.619 85 D HA 0.482 5.121 4.640 -0.000 0.000 0.241 85 D C 1.279 177.574 176.300 -0.008 0.000 1.087 85 D CA -0.831 53.165 54.000 -0.007 0.000 0.851 85 D CB 1.764 42.560 40.800 -0.006 0.000 1.474 85 D HN -0.079 nan 8.370 nan 0.000 0.478 86 A N 3.308 126.123 122.820 -0.008 0.000 1.869 86 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 86 A C 2.144 179.721 177.584 -0.011 0.000 1.203 86 A CA 2.506 54.538 52.037 -0.009 0.000 0.638 86 A CB -1.378 17.617 19.000 -0.008 0.000 0.831 86 A HN 0.754 nan 8.150 nan 0.000 0.450 87 A N -1.142 121.672 122.820 -0.010 0.000 1.930 87 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 87 A C 1.954 179.531 177.584 -0.013 0.000 1.175 87 A CA 1.629 53.660 52.037 -0.012 0.000 0.627 87 A CB -0.401 18.593 19.000 -0.011 0.000 0.815 87 A HN 0.506 nan 8.150 nan 0.000 0.443 88 E N -0.058 120.135 120.200 -0.011 0.000 2.106 88 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 88 E C 2.195 178.787 176.600 -0.014 0.000 0.984 88 E CA 1.301 57.694 56.400 -0.012 0.000 0.806 88 E CB -0.496 29.198 29.700 -0.010 0.000 0.750 88 E HN 0.409 nan 8.360 nan 0.000 0.458 89 V N 1.611 121.517 119.914 -0.014 0.000 2.427 89 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 89 V C 2.462 178.545 176.094 -0.019 0.000 1.051 89 V CA 1.630 63.921 62.300 -0.016 0.000 1.048 89 V CB -0.842 30.972 31.823 -0.015 0.000 0.666 89 V HN 0.219 nan 8.190 nan 0.000 0.456 90 A N 0.108 122.917 122.820 -0.018 0.000 1.902 90 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 90 A C 2.347 179.917 177.584 -0.023 0.000 1.181 90 A CA 2.291 54.316 52.037 -0.020 0.000 0.623 90 A CB -0.477 18.512 19.000 -0.018 0.000 0.818 90 A HN 0.550 nan 8.150 nan 0.000 0.443 91 K N -0.334 120.054 120.400 -0.021 0.000 2.057 91 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 91 K C 2.142 178.727 176.600 -0.024 0.000 1.050 91 K CA 1.204 57.478 56.287 -0.021 0.000 0.935 91 K CB -0.354 32.135 32.500 -0.018 0.000 0.715 91 K HN 0.334 nan 8.250 nan 0.000 0.439 92 A N 1.661 124.467 122.820 -0.023 0.000 1.908 92 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 92 A C 2.183 179.746 177.584 -0.034 0.000 1.181 92 A CA 1.681 53.702 52.037 -0.027 0.000 0.627 92 A CB -0.633 18.351 19.000 -0.026 0.000 0.818 92 A HN 0.425 nan 8.150 nan 0.000 0.445 93 R N -0.862 119.618 120.500 -0.033 0.000 2.081 93 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 93 R C 2.057 178.336 176.300 -0.036 0.000 1.131 93 R CA 1.728 57.806 56.100 -0.036 0.000 0.960 93 R CB -0.397 29.884 30.300 -0.031 0.000 0.856 93 R HN 0.452 nan 8.270 nan 0.000 0.436 94 L N 1.148 122.351 121.223 -0.034 0.000 2.056 94 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 94 L C 2.126 178.975 176.870 -0.034 0.000 1.078 94 L CA 1.688 56.505 54.840 -0.037 0.000 0.749 94 L CB -0.305 41.731 42.059 -0.038 0.000 0.901 94 L HN 0.082 nan 8.230 nan 0.000 0.433 95 R N -1.300 119.182 120.500 -0.030 0.000 2.096 95 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 95 R C 2.146 178.429 176.300 -0.028 0.000 1.127 95 R CA 1.454 57.538 56.100 -0.026 0.000 0.968 95 R CB -0.538 29.747 30.300 -0.024 0.000 0.861 95 R HN 0.303 nan 8.270 nan 0.000 0.440 96 V N 1.366 121.255 119.914 -0.041 0.000 2.323 96 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 96 V C 1.488 177.563 176.094 -0.033 0.000 1.041 96 V CA 1.833 64.098 62.300 -0.057 0.000 1.025 96 V CB -0.354 31.418 31.823 -0.085 0.000 0.656 96 V HN 0.230 nan 8.190 nan 0.000 0.451 97 D N -0.123 120.264 120.400 -0.022 0.000 2.144 97 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 97 D C 2.266 178.592 176.300 0.043 0.000 0.984 97 D CA 1.749 55.753 54.000 0.006 0.000 0.834 97 D CB -0.339 40.453 40.800 -0.013 0.000 0.955 97 D HN 0.385 nan 8.370 nan 0.000 0.465 98 T N 0.520 115.082 114.554 0.014 0.000 2.777 98 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 98 T C 2.033 176.804 174.700 0.118 0.000 1.040 98 T CA 0.870 62.990 62.100 0.034 0.000 1.141 98 T CB 0.034 68.897 68.868 -0.009 0.000 0.868 98 T HN 0.122 nan 8.240 nan 0.000 0.444 99 R N 0.887 121.425 120.500 0.063 0.000 2.075 99 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 99 R C 2.590 178.926 176.300 0.060 0.000 1.126 99 R CA 1.144 57.274 56.100 0.051 0.000 0.963 99 R CB -0.096 30.200 30.300 -0.007 0.000 0.858 99 R HN 0.351 nan 8.270 nan 0.000 0.435 100 K N -0.535 119.900 120.400 0.058 0.000 2.032 100 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 100 K C 1.804 178.486 176.600 0.136 0.000 1.048 100 K CA 1.660 57.984 56.287 0.063 0.000 0.927 100 K CB -0.258 32.275 32.500 0.054 0.000 0.712 100 K HN 0.250 nan 8.250 nan 0.000 0.441 101 W N 1.353 122.648 121.300 -0.008 0.000 2.355 101 W HA -0.229 4.431 4.660 -0.001 0.000 0.309 101 W C 2.215 178.743 176.519 0.016 0.000 1.206 101 W CA 2.200 59.550 57.345 0.008 0.000 1.284 101 W CB -0.223 29.238 29.460 0.003 0.000 1.145 101 W HN 0.097 nan 8.180 nan 0.000 0.502 102 A N -0.330 122.708 122.820 0.362 0.000 1.930 102 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 102 A C 1.831 179.424 177.584 0.014 0.000 1.175 102 A CA 1.617 53.769 52.037 0.192 0.000 0.627 102 A CB -0.991 18.151 19.000 0.237 0.000 0.815 102 A HN 0.302 nan 8.150 nan 0.000 0.443 103 L N -0.322 120.902 121.223 0.002 0.000 2.079 103 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 103 L C 2.939 179.844 176.870 0.059 0.000 1.081 103 L CA 1.834 56.648 54.840 -0.044 0.000 0.752 103 L CB -1.092 40.821 42.059 -0.243 0.000 0.896 103 L HN 0.410 nan 8.230 nan 0.000 0.433 104 A N -0.970 121.849 122.820 -0.002 0.000 1.972 104 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 104 A C 2.442 179.970 177.584 -0.093 0.000 1.169 104 A CA 1.614 53.638 52.037 -0.021 0.000 0.635 104 A CB -0.388 18.540 19.000 -0.121 0.000 0.810 104 A HN 0.338 nan 8.150 nan 0.000 0.446 105 R N -1.148 119.243 120.500 -0.182 0.000 2.161 105 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 105 R C 2.106 178.377 176.300 -0.048 0.000 1.055 105 R CA 1.141 57.140 56.100 -0.169 0.000 0.996 105 R CB -0.284 29.851 30.300 -0.275 0.000 0.901 105 R HN 0.569 nan 8.270 nan 0.000 0.456 106 M N -0.485 119.117 119.600 0.004 0.000 2.200 106 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 106 M C 0.354 176.692 176.300 0.063 0.000 1.066 106 M CA 0.969 56.295 55.300 0.044 0.000 1.127 106 M CB 0.217 32.852 32.600 0.058 0.000 1.379 106 M HN -0.047 nan 8.290 nan 0.000 0.420 107 N N -0.449 118.314 118.700 0.105 0.000 2.710 107 N HA 0.211 4.951 4.740 -0.000 0.000 0.244 107 N C -2.488 173.028 175.510 0.009 0.000 1.321 107 N CA -1.436 51.647 53.050 0.055 0.000 0.758 107 N CB 1.038 39.565 38.487 0.066 0.000 1.284 107 N HN -0.218 nan 8.380 nan 0.000 0.530 108 P HA -0.125 nan 4.420 nan 0.000 0.216 108 P C 1.361 178.621 177.300 -0.067 0.000 1.153 108 P CA 1.089 64.164 63.100 -0.042 0.000 0.858 108 P CB 0.429 32.100 31.700 -0.049 0.000 0.789 109 R N 0.017 120.466 120.500 -0.085 0.000 2.120 109 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 109 R C 2.192 178.395 176.300 -0.162 0.000 1.123 109 R CA 1.626 57.664 56.100 -0.103 0.000 0.975 109 R CB -0.195 30.049 30.300 -0.093 0.000 0.866 109 R HN 0.075 nan 8.270 nan 0.000 0.446 110 K N -1.182 119.061 120.400 -0.262 0.000 2.099 110 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 110 K C 0.716 176.988 176.600 -0.547 0.000 1.047 110 K CA 0.858 56.848 56.287 -0.494 0.000 0.963 110 K CB 0.221 32.244 32.500 -0.796 0.000 0.759 110 K HN 0.140 nan 8.250 nan 0.000 0.451 111 Y N 0.199 120.458 120.300 -0.069 0.000 2.507 111 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 111 Y C 0.931 176.810 175.900 -0.034 0.000 1.171 111 Y CA -0.444 57.630 58.100 -0.043 0.000 1.238 111 Y CB 0.359 38.807 38.460 -0.020 0.000 1.148 111 Y HN 0.040 nan 8.280 nan 0.000 0.525 112 G N -0.241 108.583 108.800 0.040 0.000 2.651 112 G HA2 0.089 4.049 3.960 -0.000 0.000 0.260 112 G HA3 0.089 4.049 3.960 -0.000 0.000 0.260 112 G C -0.490 174.422 174.900 0.020 0.000 1.216 112 G CA -0.449 44.656 45.100 0.009 0.000 0.913 112 G HN -0.011 nan 8.290 nan 0.000 0.535 113 D N -0.083 120.323 120.400 0.010 0.000 2.400 113 D HA 0.269 4.909 4.640 -0.000 0.000 0.238 113 D C 0.230 176.536 176.300 0.010 0.000 1.157 113 D CA 0.499 54.510 54.000 0.019 0.000 0.889 113 D CB 0.768 41.576 40.800 0.014 0.000 1.199 113 D HN 0.011 nan 8.370 nan 0.000 0.436 114 K N 1.012 121.422 120.400 0.017 0.000 2.463 114 K HA 0.541 4.861 4.320 -0.000 0.000 0.255 114 K C -1.065 175.542 176.600 0.011 0.000 0.942 114 K CA -0.793 55.499 56.287 0.010 0.000 0.814 114 K CB 2.010 34.518 32.500 0.014 0.000 1.122 114 K HN 0.102 nan 8.250 nan 0.000 0.425 115 V N 1.501 121.418 119.914 0.006 0.000 2.841 115 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 115 V C -0.447 175.649 176.094 0.004 0.000 1.090 115 V CA -0.803 61.501 62.300 0.007 0.000 0.930 115 V CB 2.404 34.230 31.823 0.007 0.000 1.014 115 V HN 0.710 nan 8.190 nan 0.000 0.425 116 T N 3.415 117.972 114.554 0.005 0.000 2.770 116 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 116 T C -0.423 174.279 174.700 0.003 0.000 0.988 116 T CA -0.406 61.695 62.100 0.003 0.000 0.957 116 T CB 0.561 69.431 68.868 0.003 0.000 0.930 116 T HN 0.698 nan 8.240 nan 0.000 0.443 117 N N 2.414 121.115 118.700 0.002 0.000 2.444 117 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 117 N C -0.540 174.971 175.510 0.002 0.000 0.974 117 N CA -0.667 52.384 53.050 0.002 0.000 0.933 117 N CB 1.509 39.998 38.487 0.002 0.000 1.137 117 N HN 0.611 nan 8.380 nan 0.000 0.498 118 E N 3.874 124.076 120.200 0.002 0.000 2.089 118 E HA 0.171 4.521 4.350 -0.000 0.000 0.284 118 E C -0.970 175.632 176.600 0.002 0.000 1.023 118 E CA -0.461 55.940 56.400 0.002 0.000 0.819 118 E CB 0.465 30.167 29.700 0.003 0.000 1.076 118 E HN 0.470 nan 8.360 nan 0.000 0.396 119 L N 5.915 127.138 121.223 0.001 0.000 2.264 119 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 119 L C -0.009 176.861 176.870 0.001 0.000 1.044 119 L CA -0.801 54.040 54.840 0.001 0.000 0.807 119 L CB 1.011 43.070 42.059 0.001 0.000 1.192 119 L HN 0.412 nan 8.230 nan 0.000 0.425 120 V N 0.076 119.991 119.914 0.001 0.000 3.141 120 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 120 V C 0.112 176.207 176.094 0.001 0.000 1.157 120 V CA -0.498 61.803 62.300 0.001 0.000 1.041 120 V CB 1.539 33.363 31.823 0.002 0.000 1.071 120 V HN 0.660 nan 8.190 nan 0.000 0.441 121 G N -0.112 108.689 108.800 0.001 0.000 2.671 121 G HA2 0.458 4.418 3.960 -0.000 0.000 0.275 121 G HA3 0.458 4.418 3.960 -0.000 0.000 0.275 121 G C -0.502 174.399 174.900 0.001 0.000 1.368 121 G CA -1.045 44.056 45.100 0.001 0.000 1.044 121 G HN 1.051 nan 8.290 nan 0.000 0.543 122 K N 0.281 120.681 120.400 0.001 0.000 2.511 122 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 122 K C -0.208 176.393 176.600 0.001 0.000 1.008 122 K CA 0.677 56.965 56.287 0.001 0.000 1.050 122 K CB 0.080 32.581 32.500 0.001 0.000 0.889 122 K HN 0.495 nan 8.250 nan 0.000 0.484 123 D N 2.785 123.186 120.400 0.002 0.000 2.983 123 D HA -0.209 4.431 4.640 -0.000 0.000 0.225 123 D C 0.657 176.958 176.300 0.002 0.000 1.174 123 D CA 1.508 55.509 54.000 0.002 0.000 0.831 123 D CB -1.364 39.437 40.800 0.001 0.000 1.104 123 D HN 1.014 nan 8.370 nan 0.000 0.421 124 G N -1.437 107.364 108.800 0.002 0.000 2.179 124 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.260 124 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.260 124 G C 0.754 175.655 174.900 0.001 0.000 0.977 124 G CA 0.773 45.874 45.100 0.002 0.000 0.641 124 G HN 0.871 nan 8.290 nan 0.000 0.533 125 G N 0.005 108.806 108.800 0.001 0.000 2.494 125 G HA2 0.745 4.705 3.960 -0.000 0.000 0.270 125 G HA3 0.745 4.705 3.960 -0.000 0.000 0.270 125 G C 0.720 175.621 174.900 0.001 0.000 1.423 125 G CA 0.330 45.431 45.100 0.001 0.000 1.055 125 G HN 1.523 nan 8.290 nan 0.000 0.536 126 A N -1.072 121.749 122.820 0.001 0.000 2.386 126 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 126 A C 0.406 177.991 177.584 0.001 0.000 1.082 126 A CA -0.411 51.627 52.037 0.000 0.000 0.789 126 A CB -0.003 18.997 19.000 0.000 0.000 1.025 126 A HN 0.513 nan 8.150 nan 0.000 0.490 127 I N 2.079 122.649 120.570 0.000 0.000 2.587 127 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 127 I C 0.131 176.249 176.117 0.000 0.000 1.134 127 I CA 0.208 61.508 61.300 0.000 0.000 1.410 127 I CB 0.362 38.362 38.000 0.000 0.000 1.392 127 I HN 0.533 nan 8.210 nan 0.000 0.545 128 Q N 7.616 127.416 119.800 0.001 0.000 2.296 128 Q HA 0.565 4.905 4.340 -0.000 0.000 0.257 128 Q C -0.535 175.465 176.000 0.000 0.000 0.942 128 Q CA -0.182 55.621 55.803 0.000 0.000 0.939 128 Q CB 2.214 30.952 28.738 0.001 0.000 1.198 128 Q HN 0.552 nan 8.270 nan 0.000 0.429 129 I N 1.457 122.027 120.570 0.000 0.000 2.545 129 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 129 I C -0.141 175.976 176.117 0.000 0.000 1.040 129 I CA -0.615 60.685 61.300 0.000 0.000 1.068 129 I CB 2.251 40.251 38.000 0.000 0.000 1.251 129 I HN 0.384 nan 8.210 nan 0.000 0.424 130 E N 3.588 123.788 120.200 0.000 0.000 2.187 130 E HA 0.529 4.878 4.350 -0.000 0.000 0.268 130 E C -1.217 175.383 176.600 0.000 0.000 0.896 130 E CA -0.596 55.804 56.400 0.000 0.000 0.766 130 E CB 2.491 32.191 29.700 0.000 0.000 1.142 130 E HN 0.458 nan 8.360 nan 0.000 0.408 131 T N 1.219 115.773 114.554 -0.000 0.000 2.912 131 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 131 T C -0.381 174.319 174.700 -0.000 0.000 1.030 131 T CA -0.642 61.458 62.100 -0.000 0.000 1.020 131 T CB 1.723 70.591 68.868 -0.000 0.000 1.056 131 T HN 0.252 nan 8.240 nan 0.000 0.480 132 S N 0.000 115.700 115.700 -0.000 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 132 S CB 0.000 63.200 63.200 0.000 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517