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 1q7h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKHFISKKEA KRIWEQXSRY GIDITGESLE VAAQKSASAY YIGGKPXVFQ DATA SEQUENCE AGDLIPSVYL LNYRNPSRNI VTVDEGAEPH ILNGSDLFAP GIVSXDDSIR DATA SEQUENCE KGDXIFVKSS KGYFIAVGXA EXDAGEVXAT KRGKAARIIH FPGDELIRAF DATA SEQUENCE P 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.487 174.600 -0.188 0.000 1.055 3 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 3 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 4 K N 1.540 121.732 120.400 -0.347 0.000 2.156 4 K HA 0.585 4.902 4.320 -0.005 0.000 0.250 4 K C -1.053 175.227 176.600 -0.534 0.000 0.955 4 K CA -0.751 55.318 56.287 -0.363 0.000 0.855 4 K CB 1.017 33.261 32.500 -0.427 0.000 1.101 4 K HN 0.299 nan 8.250 nan 0.000 0.434 5 H N 1.447 120.416 119.070 -0.169 0.000 2.947 5 H HA 0.208 4.761 4.556 -0.005 0.000 0.354 5 H C -0.948 174.314 175.328 -0.111 0.000 1.085 5 H CA -0.695 55.306 56.048 -0.078 0.000 1.253 5 H CB 0.989 30.741 29.762 -0.017 0.000 1.757 5 H HN 0.387 nan 8.280 nan 0.000 0.523 6 F N 3.157 123.178 119.950 0.118 0.000 2.484 6 F HA 0.123 4.646 4.527 -0.006 0.000 0.360 6 F C 1.433 177.291 175.800 0.096 0.000 1.101 6 F CA -0.337 57.719 58.000 0.094 0.000 1.251 6 F CB 0.503 39.545 39.000 0.071 0.000 1.132 6 F HN 0.350 nan 8.300 nan 0.000 0.570 7 I N -0.076 120.635 120.570 0.236 0.000 2.783 7 I HA 0.540 4.707 4.170 -0.005 0.000 0.312 7 I C 0.286 176.471 176.117 0.114 0.000 0.988 7 I CA -0.939 60.446 61.300 0.142 0.000 1.182 7 I CB 1.421 39.487 38.000 0.110 0.000 1.368 7 I HN 0.570 nan 8.210 nan 0.000 0.511 8 S N 2.605 118.334 115.700 0.049 0.000 2.587 8 S HA 0.063 4.530 4.470 -0.005 0.000 0.260 8 S C 1.020 175.603 174.600 -0.029 0.000 1.353 8 S CA -0.335 57.876 58.200 0.018 0.000 0.995 8 S CB 0.885 64.080 63.200 -0.007 0.000 0.912 8 S HN 0.824 nan 8.310 nan 0.000 0.568 9 K N 1.224 121.608 120.400 -0.026 0.000 2.057 9 K HA -0.071 4.246 4.320 -0.005 0.000 0.207 9 K C 1.926 178.397 176.600 -0.215 0.000 1.049 9 K CA 1.668 57.913 56.287 -0.069 0.000 0.931 9 K CB -0.549 31.960 32.500 0.014 0.000 0.714 9 K HN 0.730 nan 8.250 nan 0.000 0.440 10 K N 0.372 120.685 120.400 -0.144 0.000 2.097 10 K HA -0.092 4.225 4.320 -0.005 0.000 0.205 10 K C 1.973 178.439 176.600 -0.223 0.000 1.050 10 K CA 0.964 57.152 56.287 -0.166 0.000 0.938 10 K CB 0.064 32.509 32.500 -0.091 0.000 0.718 10 K HN 0.144 nan 8.250 nan 0.000 0.442 11 E N 0.724 120.813 120.200 -0.186 0.000 2.047 11 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 11 E C 2.136 178.539 176.600 -0.328 0.000 0.987 11 E CA 1.093 57.386 56.400 -0.178 0.000 0.799 11 E CB -0.158 29.497 29.700 -0.075 0.000 0.752 11 E HN 0.286 nan 8.360 nan 0.000 0.449 12 A N 1.952 124.506 122.820 -0.444 0.000 1.883 12 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 12 A C 2.155 178.872 177.584 -1.445 0.000 1.186 12 A CA 1.965 53.530 52.037 -0.788 0.000 0.624 12 A CB -0.525 18.066 19.000 -0.682 0.000 0.822 12 A HN 0.159 nan 8.150 nan 0.000 0.444 13 K N -0.394 119.180 120.400 -1.376 0.000 2.113 13 K HA -0.245 4.072 4.320 -0.005 0.000 0.208 13 K C 2.313 178.635 176.600 -0.463 0.000 1.047 13 K CA 1.817 57.513 56.287 -0.984 0.000 0.928 13 K CB -0.211 32.016 32.500 -0.455 0.000 0.716 13 K HN 0.490 nan 8.250 nan 0.000 0.446 14 R N 0.395 120.663 120.500 -0.386 0.000 2.081 14 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 14 R C 2.065 178.230 176.300 -0.226 0.000 1.131 14 R CA 1.484 57.444 56.100 -0.232 0.000 0.960 14 R CB -0.093 30.090 30.300 -0.195 0.000 0.856 14 R HN 0.192 nan 8.270 nan 0.000 0.436 15 I N -0.169 120.193 120.570 -0.347 0.000 2.353 15 I HA -0.233 3.934 4.170 -0.005 0.000 0.248 15 I C 1.959 178.045 176.117 -0.052 0.000 1.119 15 I CA 0.831 61.954 61.300 -0.295 0.000 1.417 15 I CB -1.428 36.278 38.000 -0.491 0.000 1.078 15 I HN 0.300 nan 8.210 nan 0.000 0.421 16 W N 1.910 123.142 121.300 -0.112 0.000 2.358 16 W HA -0.133 4.523 4.660 -0.006 0.000 0.303 16 W C 2.552 179.027 176.519 -0.073 0.000 1.208 16 W CA 0.584 57.882 57.345 -0.078 0.000 1.274 16 W CB -1.413 28.015 29.460 -0.054 0.000 1.138 16 W HN 0.314 nan 8.180 nan 0.000 0.515 17 E N -0.098 120.189 120.200 0.146 0.000 2.106 17 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 17 E C 1.432 178.034 176.600 0.003 0.000 0.984 17 E CA 0.648 57.082 56.400 0.055 0.000 0.806 17 E CB -0.239 29.469 29.700 0.014 0.000 0.750 17 E HN 0.139 nan 8.360 nan 0.000 0.458 21 R N -0.184 120.224 120.500 -0.154 0.000 2.152 21 R HA 0.019 4.356 4.340 -0.005 0.000 0.232 21 R C 0.503 176.563 176.300 -0.400 0.000 1.117 21 R CA 1.668 57.571 56.100 -0.328 0.000 0.981 21 R CB -0.225 29.754 30.300 -0.534 0.000 0.870 21 R HN 0.507 nan 8.270 nan 0.000 0.451 22 Y N -1.037 119.277 120.300 0.024 0.000 2.555 22 Y HA 0.290 4.840 4.550 0.001 0.000 0.259 22 Y C 1.345 177.223 175.900 -0.038 0.000 1.179 22 Y CA 0.065 58.192 58.100 0.045 0.000 1.230 22 Y CB 0.822 39.319 38.460 0.063 0.000 1.146 22 Y HN 0.181 nan 8.280 nan 0.000 0.526 23 G N 0.919 109.742 108.800 0.038 0.000 2.148 23 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.254 23 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.254 23 G C 0.079 174.944 174.900 -0.058 0.000 0.981 23 G CA 0.050 45.146 45.100 -0.008 0.000 0.670 23 G HN 0.357 nan 8.290 nan 0.000 0.528 24 I N 1.470 121.998 120.570 -0.071 0.000 2.322 24 I HA 0.208 4.375 4.170 -0.005 0.000 0.292 24 I C -0.156 175.896 176.117 -0.108 0.000 1.060 24 I CA -0.479 60.741 61.300 -0.135 0.000 1.309 24 I CB 0.977 38.875 38.000 -0.171 0.000 1.415 24 I HN -0.002 nan 8.210 nan 0.000 0.492 25 D N 8.493 128.806 120.400 -0.144 0.000 2.411 25 D HA 0.253 4.890 4.640 -0.005 0.000 0.225 25 D C 0.463 176.639 176.300 -0.207 0.000 1.156 25 D CA -0.274 53.633 54.000 -0.155 0.000 0.874 25 D CB 0.754 41.462 40.800 -0.153 0.000 1.034 25 D HN 0.546 nan 8.370 nan 0.000 0.502 26 I N 0.256 120.704 120.570 -0.203 0.000 3.817 26 I HA 0.241 4.408 4.170 -0.005 0.000 0.325 26 I C 0.174 175.888 176.117 -0.672 0.000 1.550 26 I CA -0.601 60.540 61.300 -0.265 0.000 1.100 26 I CB 0.354 38.312 38.000 -0.071 0.000 1.216 26 I HN -0.056 nan 8.210 nan 0.000 0.481 27 T N 2.590 116.751 114.554 -0.654 0.000 2.905 27 T HA 0.282 4.629 4.350 -0.005 0.000 0.299 27 T C 1.367 175.330 174.700 -1.229 0.000 1.024 27 T CA 1.612 63.086 62.100 -1.044 0.000 1.151 27 T CB 0.755 69.365 68.868 -0.430 0.000 0.987 27 T HN 0.848 nan 8.240 nan 0.000 0.535 28 G N 3.011 110.524 108.800 -2.144 0.000 2.225 28 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.254 28 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.254 28 G C 0.006 174.636 174.900 -0.450 0.000 0.988 28 G CA -0.310 44.204 45.100 -0.977 0.000 0.625 28 G HN 0.693 nan 8.290 nan 0.000 0.527 29 E N 1.757 121.668 120.200 -0.482 0.000 2.316 29 E HA 0.410 4.757 4.350 -0.005 0.000 0.275 29 E C 0.724 177.567 176.600 0.405 0.000 1.029 29 E CA 0.491 56.908 56.400 0.029 0.000 0.871 29 E CB 1.306 31.034 29.700 0.048 0.000 1.022 29 E HN 0.634 nan 8.360 nan 0.000 0.418 30 S N 3.313 119.219 115.700 0.343 0.000 2.584 30 S HA 0.499 4.966 4.470 -0.005 0.000 0.273 30 S C 0.115 174.968 174.600 0.422 0.000 1.311 30 S CA -0.743 57.707 58.200 0.415 0.000 1.034 30 S CB 0.671 64.071 63.200 0.333 0.000 0.939 30 S HN 0.364 nan 8.310 nan 0.000 0.513 31 L N 1.505 122.961 121.223 0.388 0.000 2.354 31 L HA 0.603 4.939 4.340 -0.005 0.000 0.269 31 L C -0.044 176.875 176.870 0.082 0.000 1.005 31 L CA -0.740 54.256 54.840 0.260 0.000 0.819 31 L CB 1.909 44.128 42.059 0.267 0.000 1.311 31 L HN 0.703 nan 8.230 nan 0.000 0.423 32 E N 1.079 121.199 120.200 -0.133 0.000 2.195 32 E HA 0.563 4.910 4.350 -0.005 0.000 0.271 32 E C -1.338 175.199 176.600 -0.105 0.000 0.923 32 E CA -0.661 55.515 56.400 -0.373 0.000 0.790 32 E CB 3.369 32.628 29.700 -0.735 0.000 1.155 32 E HN 0.231 nan 8.360 nan 0.000 0.402 33 V N 1.348 121.187 119.914 -0.125 0.000 2.715 33 V HA 0.868 4.985 4.120 -0.005 0.000 0.310 33 V C -1.224 174.791 176.094 -0.131 0.000 1.054 33 V CA -0.315 61.852 62.300 -0.221 0.000 0.928 33 V CB 1.592 33.251 31.823 -0.274 0.000 1.007 33 V HN 0.819 nan 8.190 nan 0.000 0.437 34 A N 4.316 127.062 122.820 -0.123 0.000 2.556 34 A HA 1.037 5.354 4.320 -0.005 0.000 0.294 34 A C -0.671 176.979 177.584 0.110 0.000 1.091 34 A CA -0.110 51.954 52.037 0.045 0.000 0.704 34 A CB 1.885 20.996 19.000 0.186 0.000 1.300 34 A HN 1.928 nan 8.150 nan 0.000 0.406 35 A N -0.244 122.703 122.820 0.211 0.000 2.437 35 A HA 0.818 5.135 4.320 -0.005 0.000 0.292 35 A C -0.423 177.315 177.584 0.257 0.000 1.173 35 A CA -0.454 51.726 52.037 0.237 0.000 0.785 35 A CB 1.422 20.487 19.000 0.107 0.000 1.351 35 A HN 0.712 nan 8.150 nan 0.000 0.431 36 Q N -0.459 119.460 119.800 0.197 0.000 1.859 36 Q HA 0.110 4.447 4.340 -0.005 0.000 0.180 36 Q C -0.496 175.542 176.000 0.063 0.000 0.765 36 Q CA -0.220 55.625 55.803 0.070 0.000 0.888 36 Q CB 0.843 29.565 28.738 -0.026 0.000 1.230 36 Q HN 0.795 nan 8.270 nan 0.000 0.402 37 K N 0.279 120.730 120.400 0.086 0.000 3.281 37 K HA -0.195 4.121 4.320 -0.005 0.000 0.308 37 K C 0.896 177.528 176.600 0.055 0.000 1.218 37 K CA 1.588 57.911 56.287 0.060 0.000 0.923 37 K CB -1.867 30.655 32.500 0.038 0.000 1.222 37 K HN 0.479 nan 8.250 nan 0.000 0.440 38 S N -2.263 113.478 115.700 0.068 0.000 2.578 38 S HA 0.607 5.074 4.470 -0.005 0.000 0.228 38 S C 0.315 174.968 174.600 0.089 0.000 1.022 38 S CA 0.294 58.526 58.200 0.054 0.000 0.967 38 S CB 1.226 64.440 63.200 0.023 0.000 0.914 38 S HN 0.653 nan 8.310 nan 0.000 0.515 39 A N 0.345 123.256 122.820 0.151 0.000 2.549 39 A HA 0.655 4.972 4.320 -0.005 0.000 0.297 39 A C -0.991 176.764 177.584 0.284 0.000 0.983 39 A CA -0.616 51.543 52.037 0.204 0.000 0.654 39 A CB 0.304 19.454 19.000 0.250 0.000 1.319 39 A HN 0.246 nan 8.150 nan 0.000 0.428 40 S N -0.625 115.120 115.700 0.075 0.000 2.599 40 S HA 0.945 5.412 4.470 -0.005 0.000 0.294 40 S C -0.210 174.045 174.600 -0.575 0.000 1.094 40 S CA 0.006 58.101 58.200 -0.174 0.000 0.931 40 S CB 1.891 64.974 63.200 -0.195 0.000 1.093 40 S HN 2.136 nan 8.310 nan 0.000 0.488 41 A N 1.215 123.476 122.820 -0.930 0.000 2.449 41 A HA 0.775 5.092 4.320 -0.005 0.000 0.302 41 A C -2.031 175.106 177.584 -0.746 0.000 1.048 41 A CA -0.610 50.858 52.037 -0.948 0.000 0.708 41 A CB 0.790 18.917 19.000 -1.456 0.000 1.274 41 A HN 0.727 nan 8.150 nan 0.000 0.410 42 Y N 0.741 120.806 120.300 -0.391 0.000 2.328 42 Y HA 0.513 5.061 4.550 -0.003 0.000 0.337 42 Y C -0.585 175.178 175.900 -0.227 0.000 0.966 42 Y CA -0.052 57.941 58.100 -0.179 0.000 1.136 42 Y CB 1.168 39.543 38.460 -0.143 0.000 1.170 42 Y HN 0.620 nan 8.280 nan 0.000 0.470 43 Y N 3.343 123.589 120.300 -0.090 0.000 2.387 43 Y HA 0.623 5.170 4.550 -0.005 0.000 0.330 43 Y C -0.077 175.803 175.900 -0.033 0.000 1.133 43 Y CA -0.901 57.147 58.100 -0.087 0.000 1.152 43 Y CB 1.399 39.783 38.460 -0.126 0.000 1.215 43 Y HN 0.359 nan 8.280 nan 0.000 0.466 44 I N 1.564 122.210 120.570 0.126 0.000 2.447 44 I HA 0.320 4.487 4.170 -0.005 0.000 0.287 44 I C 0.373 176.519 176.117 0.049 0.000 1.023 44 I CA -0.702 60.655 61.300 0.095 0.000 1.083 44 I CB 1.811 39.842 38.000 0.052 0.000 1.245 44 I HN 0.921 nan 8.210 nan 0.000 0.434 45 G N 4.341 113.188 108.800 0.078 0.000 2.356 45 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.296 45 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.296 45 G C 1.000 175.924 174.900 0.039 0.000 1.022 45 G CA 0.753 45.879 45.100 0.042 0.000 0.961 45 G HN 1.511 nan 8.290 nan 0.000 0.510 46 G N -1.666 107.185 108.800 0.085 0.000 2.179 46 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.260 46 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.260 46 G C 0.356 175.399 174.900 0.237 0.000 0.977 46 G CA 1.166 46.329 45.100 0.104 0.000 0.641 46 G HN 0.988 nan 8.290 nan 0.000 0.533 47 K N 1.254 121.765 120.400 0.185 0.000 2.259 47 K HA 0.485 4.802 4.320 -0.005 0.000 0.252 47 K C -2.272 174.290 176.600 -0.064 0.000 0.936 47 K CA -1.935 54.408 56.287 0.094 0.000 0.810 47 K CB 2.908 35.358 32.500 -0.082 0.000 1.143 47 K HN 0.057 nan 8.250 nan 0.000 0.427 51 F N 2.395 122.280 119.950 -0.109 0.000 2.450 51 F HA 0.743 5.267 4.527 -0.006 0.000 0.332 51 F C 0.320 176.102 175.800 -0.029 0.000 1.093 51 F CA -0.668 57.239 58.000 -0.156 0.000 1.003 51 F CB 1.843 40.711 39.000 -0.221 0.000 1.151 51 F HN 0.522 nan 8.300 nan 0.000 0.474 52 Q N 2.663 122.574 119.800 0.185 0.000 2.466 52 Q HA 0.673 5.010 4.340 -0.005 0.000 0.242 52 Q C -1.241 174.833 176.000 0.123 0.000 1.046 52 Q CA -0.332 55.566 55.803 0.159 0.000 0.841 52 Q CB 1.075 29.919 28.738 0.177 0.000 1.193 52 Q HN 0.678 nan 8.270 nan 0.000 0.508 53 A N 3.040 125.924 122.820 0.108 0.000 3.216 53 A HA 0.675 4.992 4.320 -0.005 0.000 0.321 53 A C 0.736 178.357 177.584 0.062 0.000 1.042 53 A CA 0.066 52.148 52.037 0.075 0.000 0.838 53 A CB -0.225 18.802 19.000 0.044 0.000 1.136 53 A HN 1.106 nan 8.150 nan 0.000 0.483 54 G N 0.892 109.728 108.800 0.061 0.000 5.064 54 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.277 54 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.277 54 G C -0.091 174.844 174.900 0.060 0.000 1.580 54 G CA 0.334 45.465 45.100 0.052 0.000 1.109 54 G HN 0.611 nan 8.290 nan 0.000 0.695 55 D N 0.684 121.125 120.400 0.068 0.000 2.384 55 D HA 0.612 5.248 4.640 -0.005 0.000 0.250 55 D C 0.266 176.623 176.300 0.095 0.000 1.029 55 D CA -0.505 53.542 54.000 0.079 0.000 0.990 55 D CB 1.379 42.230 40.800 0.085 0.000 1.175 55 D HN 0.327 nan 8.370 nan 0.000 0.532 56 L N 1.379 122.663 121.223 0.102 0.000 2.313 56 L HA 0.329 4.666 4.340 -0.005 0.000 0.282 56 L C -0.066 176.874 176.870 0.117 0.000 1.092 56 L CA -0.163 54.737 54.840 0.100 0.000 0.831 56 L CB 0.323 42.420 42.059 0.063 0.000 1.159 56 L HN 0.101 nan 8.230 nan 0.000 0.442 57 I N 6.161 126.800 120.570 0.116 0.000 2.406 57 I HA 0.361 4.528 4.170 -0.005 0.000 0.290 57 I C -2.080 174.076 176.117 0.065 0.000 0.999 57 I CA -2.075 59.299 61.300 0.122 0.000 1.124 57 I CB 2.147 40.237 38.000 0.151 0.000 1.289 57 I HN 0.370 nan 8.210 nan 0.000 0.441 58 P HA 0.104 nan 4.420 nan 0.000 0.275 58 P C -0.412 176.879 177.300 -0.016 0.000 1.228 58 P CA -0.278 62.782 63.100 -0.067 0.000 0.786 58 P CB 1.222 32.830 31.700 -0.154 0.000 0.927 59 S N 0.891 116.507 115.700 -0.140 0.000 2.645 59 S HA 0.121 4.587 4.470 -0.005 0.000 0.266 59 S C 1.540 176.222 174.600 0.137 0.000 1.258 59 S CA -0.264 57.934 58.200 -0.005 0.000 0.990 59 S CB 0.186 63.212 63.200 -0.290 0.000 0.967 59 S HN 0.363 nan 8.310 nan 0.000 0.556 60 V N -1.105 118.948 119.914 0.232 0.000 2.759 60 V HA -0.094 4.023 4.120 -0.005 0.000 0.256 60 V C 1.797 177.960 176.094 0.115 0.000 1.080 60 V CA 1.112 63.463 62.300 0.084 0.000 1.101 60 V CB -1.778 30.033 31.823 -0.020 0.000 0.698 60 V HN 0.851 nan 8.190 nan 0.000 0.477 61 Y N 0.466 120.858 120.300 0.153 0.000 2.200 61 Y HA 0.047 4.594 4.550 -0.005 0.000 0.290 61 Y C 2.304 178.259 175.900 0.092 0.000 1.137 61 Y CA 0.947 59.104 58.100 0.096 0.000 1.163 61 Y CB -1.032 37.452 38.460 0.039 0.000 0.988 61 Y HN 0.307 nan 8.280 nan 0.000 0.518 62 L N -0.039 121.290 121.223 0.177 0.000 2.056 62 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 62 L C 1.990 178.877 176.870 0.029 0.000 1.078 62 L CA 1.496 56.410 54.840 0.123 0.000 0.749 62 L CB -0.926 41.136 42.059 0.005 0.000 0.901 62 L HN 0.188 nan 8.230 nan 0.000 0.433 63 L N -0.472 120.715 121.223 -0.061 0.000 2.127 63 L HA -0.249 4.088 4.340 -0.005 0.000 0.211 63 L C 1.830 178.659 176.870 -0.068 0.000 1.089 63 L CA 1.842 56.521 54.840 -0.268 0.000 0.757 63 L CB -0.632 41.231 42.059 -0.326 0.000 0.899 63 L HN 0.443 nan 8.230 nan 0.000 0.434 64 N N -2.074 116.730 118.700 0.173 0.000 2.424 64 N HA -0.132 4.605 4.740 -0.005 0.000 0.178 64 N C 1.555 177.211 175.510 0.243 0.000 1.060 64 N CA 0.123 53.340 53.050 0.279 0.000 0.901 64 N CB 0.131 38.807 38.487 0.316 0.000 0.979 64 N HN 0.246 nan 8.380 nan 0.000 0.451 65 Y N 1.021 121.360 120.300 0.065 0.000 2.301 65 Y HA 0.247 4.794 4.550 -0.005 0.000 0.295 65 Y C -0.147 175.754 175.900 0.002 0.000 1.119 65 Y CA 0.867 58.988 58.100 0.035 0.000 1.162 65 Y CB 0.572 39.048 38.460 0.027 0.000 1.046 65 Y HN -0.241 nan 8.280 nan 0.000 0.538 66 R N 2.294 122.670 120.500 -0.208 0.000 2.576 66 R HA 0.193 4.530 4.340 -0.005 0.000 0.283 66 R C -1.303 174.863 176.300 -0.224 0.000 1.493 66 R CA -0.596 55.309 56.100 -0.324 0.000 1.170 66 R CB 0.209 30.256 30.300 -0.422 0.000 1.189 66 R HN 0.259 nan 8.270 nan 0.000 0.542 67 N N 3.618 122.230 118.700 -0.147 0.000 2.353 67 N HA 0.057 4.794 4.740 -0.005 0.000 0.248 67 N C -2.031 173.339 175.510 -0.232 0.000 1.240 67 N CA -0.536 52.411 53.050 -0.171 0.000 0.862 67 N CB 0.287 38.817 38.487 0.072 0.000 1.086 67 N HN 0.253 nan 8.380 nan 0.000 0.453 68 P HA 0.128 nan 4.420 nan 0.000 0.276 68 P C -0.093 177.179 177.300 -0.046 0.000 1.252 68 P CA -0.266 62.668 63.100 -0.276 0.000 0.802 68 P CB 0.771 32.136 31.700 -0.558 0.000 1.035 69 S N -0.420 115.298 115.700 0.029 0.000 2.559 69 S HA 0.173 4.640 4.470 -0.005 0.000 0.226 69 S C 0.686 175.359 174.600 0.121 0.000 1.000 69 S CA -0.496 57.747 58.200 0.070 0.000 0.948 69 S CB -0.148 63.075 63.200 0.039 0.000 0.870 69 S HN 0.610 nan 8.310 nan 0.000 0.497 70 R N -0.436 120.177 120.500 0.189 0.000 2.781 70 R HA 0.583 4.920 4.340 -0.005 0.000 0.269 70 R C -1.203 175.288 176.300 0.318 0.000 1.025 70 R CA -0.858 55.373 56.100 0.217 0.000 0.914 70 R CB -0.110 30.305 30.300 0.191 0.000 1.236 70 R HN -0.071 nan 8.270 nan 0.000 0.465 71 N N -0.589 118.240 118.700 0.214 0.000 2.747 71 N HA -0.150 4.587 4.740 -0.005 0.000 0.249 71 N C -0.982 174.611 175.510 0.138 0.000 1.107 71 N CA 0.979 54.103 53.050 0.123 0.000 0.707 71 N CB -1.397 37.109 38.487 0.031 0.000 1.054 71 N HN 0.578 nan 8.380 nan 0.000 0.555 72 I N 0.069 120.768 120.570 0.214 0.000 2.472 72 I HA 0.335 4.502 4.170 -0.005 0.000 0.290 72 I C 0.446 176.644 176.117 0.135 0.000 1.016 72 I CA -0.715 60.746 61.300 0.268 0.000 1.348 72 I CB 1.292 39.480 38.000 0.313 0.000 1.417 72 I HN -0.232 nan 8.210 nan 0.000 0.521 73 V N 4.535 124.519 119.914 0.118 0.000 2.525 73 V HA 0.329 4.446 4.120 -0.005 0.000 0.299 73 V C -0.234 175.863 176.094 0.005 0.000 1.034 73 V CA -0.559 61.764 62.300 0.039 0.000 0.863 73 V CB 1.933 33.762 31.823 0.010 0.000 0.999 73 V HN 0.725 nan 8.190 nan 0.000 0.423 74 T N 4.717 119.254 114.554 -0.027 0.000 2.767 74 T HA 0.615 4.962 4.350 -0.005 0.000 0.284 74 T C -0.112 174.553 174.700 -0.058 0.000 0.973 74 T CA -0.372 61.684 62.100 -0.073 0.000 0.996 74 T CB 1.515 70.333 68.868 -0.083 0.000 0.927 74 T HN 0.718 nan 8.240 nan 0.000 0.456 75 V N 0.646 120.517 119.914 -0.072 0.000 2.994 75 V HA 0.812 4.929 4.120 -0.005 0.000 0.318 75 V C -0.204 175.857 176.094 -0.055 0.000 1.085 75 V CA -1.305 60.967 62.300 -0.046 0.000 0.998 75 V CB 1.657 33.462 31.823 -0.030 0.000 1.063 75 V HN 0.830 nan 8.190 nan 0.000 0.447 76 D N 0.202 120.584 120.400 -0.029 0.000 2.433 76 D HA 0.167 4.804 4.640 -0.005 0.000 0.255 76 D C 0.939 177.222 176.300 -0.028 0.000 1.226 76 D CA 0.012 53.994 54.000 -0.029 0.000 1.015 76 D CB 0.695 41.489 40.800 -0.010 0.000 1.091 76 D HN 0.784 nan 8.370 nan 0.000 0.527 77 E N -0.380 119.806 120.200 -0.024 0.000 2.097 77 E HA -0.182 4.165 4.350 -0.005 0.000 0.196 77 E C 2.036 178.627 176.600 -0.015 0.000 1.000 77 E CA 1.464 57.852 56.400 -0.021 0.000 0.804 77 E CB -0.606 29.087 29.700 -0.012 0.000 0.740 77 E HN 0.677 nan 8.360 nan 0.000 0.454 78 G N 0.263 109.066 108.800 0.004 0.000 2.432 78 G HA2 -0.214 3.742 3.960 -0.005 0.000 0.219 78 G HA3 -0.214 3.742 3.960 -0.005 0.000 0.219 78 G C 1.560 176.489 174.900 0.050 0.000 1.135 78 G CA 0.806 45.922 45.100 0.028 0.000 0.767 78 G HN 0.399 nan 8.290 nan 0.000 0.550 79 A N 0.516 123.364 122.820 0.046 0.000 1.930 79 A HA 0.114 4.431 4.320 -0.005 0.000 0.215 79 A C 2.022 179.610 177.584 0.006 0.000 1.176 79 A CA 1.736 53.818 52.037 0.076 0.000 0.632 79 A CB -0.402 18.634 19.000 0.061 0.000 0.819 79 A HN 0.431 nan 8.150 nan 0.000 0.445 80 E N 0.046 120.225 120.200 -0.035 0.000 2.068 80 E HA -0.228 4.119 4.350 -0.005 0.000 0.207 80 E C -0.743 175.803 176.600 -0.091 0.000 1.032 80 E CA 2.178 58.550 56.400 -0.046 0.000 0.839 80 E CB -0.744 28.938 29.700 -0.030 0.000 0.758 80 E HN 0.428 nan 8.360 nan 0.000 0.457 81 P HA -0.171 nan 4.420 nan 0.000 0.216 81 P C 0.738 177.843 177.300 -0.325 0.000 1.150 81 P CA 1.490 64.418 63.100 -0.287 0.000 0.837 81 P CB -0.072 31.375 31.700 -0.423 0.000 0.786 82 H N -1.524 117.539 119.070 -0.011 0.000 2.448 82 H HA 0.066 4.619 4.556 -0.005 0.000 0.292 82 H C 1.964 177.241 175.328 -0.086 0.000 1.035 82 H CA 0.669 56.694 56.048 -0.039 0.000 1.349 82 H CB -0.630 29.126 29.762 -0.009 0.000 1.425 82 H HN 0.080 nan 8.280 nan 0.000 0.539 83 I N 1.127 121.698 120.570 0.001 0.000 2.315 83 I HA -0.195 3.972 4.170 -0.005 0.000 0.248 83 I C 2.448 178.510 176.117 -0.091 0.000 1.117 83 I CA 0.778 62.050 61.300 -0.047 0.000 1.404 83 I CB -0.975 37.019 38.000 -0.010 0.000 1.071 83 I HN 0.177 nan 8.210 nan 0.000 0.419 84 L N 0.637 121.836 121.223 -0.041 0.000 2.353 84 L HA -0.180 4.157 4.340 -0.005 0.000 0.220 84 L C 1.363 178.221 176.870 -0.020 0.000 1.133 84 L CA 0.907 55.761 54.840 0.023 0.000 0.798 84 L CB -0.423 41.663 42.059 0.045 0.000 0.922 84 L HN 0.311 nan 8.230 nan 0.000 0.445 85 N N -0.344 118.239 118.700 -0.195 0.000 2.230 85 N HA 0.110 4.847 4.740 -0.005 0.000 0.202 85 N C 1.229 176.182 175.510 -0.928 0.000 1.119 85 N CA 0.882 53.739 53.050 -0.322 0.000 0.851 85 N CB 1.144 39.571 38.487 -0.100 0.000 0.990 85 N HN 0.304 nan 8.380 nan 0.000 0.497 86 G N 0.512 108.551 108.800 -1.268 0.000 2.157 86 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.248 86 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.248 86 G C 0.249 174.874 174.900 -0.457 0.000 0.979 86 G CA 0.470 44.783 45.100 -1.311 0.000 0.650 86 G HN 0.455 nan 8.290 nan 0.000 0.529 87 S N 0.377 115.917 115.700 -0.267 0.000 2.573 87 S HA 0.376 4.843 4.470 -0.005 0.000 0.277 87 S C 0.570 175.113 174.600 -0.096 0.000 1.346 87 S CA 0.126 58.271 58.200 -0.092 0.000 1.034 87 S CB 0.505 63.723 63.200 0.030 0.000 0.879 87 S HN 0.293 nan 8.310 nan 0.000 0.528 88 D N 1.143 121.488 120.400 -0.092 0.000 2.362 88 D HA 0.171 4.808 4.640 -0.005 0.000 0.238 88 D C -0.128 175.950 176.300 -0.369 0.000 1.212 88 D CA -0.048 53.792 54.000 -0.268 0.000 0.902 88 D CB 0.362 40.903 40.800 -0.433 0.000 1.180 88 D HN 0.422 nan 8.370 nan 0.000 0.445 89 L N 1.752 122.710 121.223 -0.442 0.000 2.272 89 L HA 0.373 4.710 4.340 -0.005 0.000 0.289 89 L C -1.320 175.242 176.870 -0.513 0.000 1.032 89 L CA -0.331 54.319 54.840 -0.317 0.000 0.810 89 L CB 0.336 42.297 42.059 -0.163 0.000 1.205 89 L HN 0.102 nan 8.230 nan 0.000 0.422 90 F N 3.751 123.694 119.950 -0.012 0.000 2.422 90 F HA 0.558 5.082 4.527 -0.004 0.000 0.333 90 F C 1.506 177.300 175.800 -0.010 0.000 1.095 90 F CA 0.032 58.024 58.000 -0.013 0.000 1.038 90 F CB 1.565 40.555 39.000 -0.016 0.000 1.156 90 F HN 0.704 nan 8.300 nan 0.000 0.483 91 A N 3.464 126.367 122.820 0.138 0.000 1.927 91 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 91 A C -0.549 177.078 177.584 0.071 0.000 1.185 91 A CA 1.820 53.902 52.037 0.075 0.000 0.639 91 A CB -1.835 17.201 19.000 0.060 0.000 0.820 91 A HN 0.659 nan 8.150 nan 0.000 0.451 92 P HA -0.073 nan 4.420 nan 0.000 0.221 92 P C 1.282 178.613 177.300 0.052 0.000 1.145 92 P CA 1.628 64.762 63.100 0.058 0.000 0.795 92 P CB -0.247 31.483 31.700 0.050 0.000 0.775 93 G N -1.558 107.285 108.800 0.072 0.000 3.042 93 G HA2 0.124 4.081 3.960 -0.005 0.000 0.212 93 G HA3 0.124 4.081 3.960 -0.005 0.000 0.212 93 G C 0.370 175.286 174.900 0.027 0.000 1.166 93 G CA -0.147 44.985 45.100 0.054 0.000 0.767 93 G HN 0.221 nan 8.290 nan 0.000 0.546 94 I N 1.225 121.809 120.570 0.022 0.000 2.342 94 I HA 0.116 4.283 4.170 -0.005 0.000 0.291 94 I C 1.235 177.351 176.117 -0.001 0.000 1.010 94 I CA -0.513 60.790 61.300 0.004 0.000 1.308 94 I CB 2.090 40.092 38.000 0.003 0.000 1.400 94 I HN -0.159 nan 8.210 nan 0.000 0.488 95 V N 4.317 124.223 119.914 -0.012 0.000 2.500 95 V HA -0.009 4.108 4.120 -0.005 0.000 0.243 95 V C 0.792 176.879 176.094 -0.012 0.000 1.039 95 V CA 1.149 63.440 62.300 -0.015 0.000 1.053 95 V CB -0.109 31.697 31.823 -0.028 0.000 0.695 95 V HN 0.912 nan 8.190 nan 0.000 0.463 99 D N 0.729 121.144 120.400 0.026 0.000 2.378 99 D HA -0.072 4.565 4.640 -0.005 0.000 0.227 99 D C 1.234 177.545 176.300 0.019 0.000 1.012 99 D CA 0.680 54.691 54.000 0.018 0.000 0.905 99 D CB 0.051 40.860 40.800 0.016 0.000 0.895 99 D HN 0.149 nan 8.370 nan 0.000 0.532 100 S N -0.500 115.215 115.700 0.025 0.000 2.556 100 S HA 0.149 4.616 4.470 -0.005 0.000 0.216 100 S C 0.754 175.368 174.600 0.023 0.000 0.970 100 S CA -0.711 57.504 58.200 0.025 0.000 0.912 100 S CB -0.565 62.653 63.200 0.031 0.000 0.790 100 S HN 0.198 nan 8.310 nan 0.000 0.504 101 I N 3.293 123.874 120.570 0.018 0.000 2.618 101 I HA 0.205 4.372 4.170 -0.005 0.000 0.284 101 I C 0.546 176.664 176.117 0.000 0.000 1.146 101 I CA 0.028 61.332 61.300 0.007 0.000 1.425 101 I CB 0.383 38.378 38.000 -0.008 0.000 1.383 101 I HN 0.131 nan 8.210 nan 0.000 0.562 102 R N 4.994 125.493 120.500 -0.001 0.000 2.854 102 R HA 0.362 4.699 4.340 -0.005 0.000 0.271 102 R C -0.618 175.675 176.300 -0.011 0.000 0.994 102 R CA -1.345 54.753 56.100 -0.003 0.000 0.945 102 R CB 1.317 31.619 30.300 0.004 0.000 1.194 102 R HN 0.452 nan 8.270 nan 0.000 0.476 103 K N 0.283 120.676 120.400 -0.011 0.000 2.491 103 K HA 0.034 4.350 4.320 -0.005 0.000 0.279 103 K C 0.754 177.347 176.600 -0.013 0.000 1.026 103 K CA 1.759 58.036 56.287 -0.016 0.000 1.070 103 K CB -0.020 32.473 32.500 -0.012 0.000 0.887 103 K HN 0.778 nan 8.250 nan 0.000 0.481 104 G N 3.094 111.883 108.800 -0.019 0.000 2.254 104 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.225 104 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.225 104 G C -0.134 174.760 174.900 -0.010 0.000 1.003 104 G CA 0.110 45.203 45.100 -0.011 0.000 0.622 104 G HN 0.699 nan 8.290 nan 0.000 0.507 108 F N 3.863 123.823 119.950 0.016 0.000 2.403 108 F HA 0.640 5.163 4.527 -0.008 0.000 0.355 108 F C 0.004 175.967 175.800 0.272 0.000 1.119 108 F CA -1.088 56.967 58.000 0.092 0.000 1.007 108 F CB 1.785 40.752 39.000 -0.055 0.000 1.194 108 F HN 0.181 nan 8.300 nan 0.000 0.443 109 V N 4.450 124.575 119.914 0.353 0.000 2.461 109 V HA 0.407 4.523 4.120 -0.005 0.000 0.275 109 V C -0.075 176.123 176.094 0.174 0.000 1.047 109 V CA -0.793 61.632 62.300 0.207 0.000 0.955 109 V CB 0.954 32.837 31.823 0.099 0.000 0.988 109 V HN 0.764 nan 8.190 nan 0.000 0.471 110 K N 2.444 122.785 120.400 -0.098 0.000 2.385 110 K HA 0.741 5.058 4.320 -0.005 0.000 0.248 110 K C -0.313 176.079 176.600 -0.348 0.000 0.955 110 K CA -0.522 55.508 56.287 -0.428 0.000 0.816 110 K CB 1.969 33.867 32.500 -1.002 0.000 1.250 110 K HN 0.479 nan 8.250 nan 0.000 0.434 111 S N 0.285 115.690 115.700 -0.492 0.000 2.603 111 S HA 0.004 4.471 4.470 -0.005 0.000 0.268 111 S C 1.076 175.428 174.600 -0.414 0.000 1.317 111 S CA -0.016 57.895 58.200 -0.481 0.000 1.012 111 S CB 0.682 63.350 63.200 -0.886 0.000 0.926 111 S HN 0.781 nan 8.310 nan 0.000 0.539 112 S N 2.633 118.172 115.700 -0.268 0.000 2.500 112 S HA -0.012 4.455 4.470 -0.005 0.000 0.239 112 S C 1.174 175.656 174.600 -0.198 0.000 0.989 112 S CA 0.680 58.766 58.200 -0.190 0.000 0.951 112 S CB -0.408 62.723 63.200 -0.114 0.000 0.759 112 S HN 0.786 nan 8.310 nan 0.000 0.523 113 K N 0.692 120.923 120.400 -0.281 0.000 2.487 113 K HA 0.262 4.579 4.320 -0.005 0.000 0.192 113 K C 1.541 178.020 176.600 -0.202 0.000 1.027 113 K CA 0.414 56.589 56.287 -0.185 0.000 1.054 113 K CB -0.109 32.357 32.500 -0.057 0.000 0.824 113 K HN 0.571 nan 8.250 nan 0.000 0.510 114 G N 1.147 109.742 108.800 -0.342 0.000 2.349 114 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.213 114 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.213 114 G C 0.069 174.773 174.900 -0.326 0.000 1.044 114 G CA 0.053 44.996 45.100 -0.262 0.000 0.633 114 G HN 0.362 nan 8.290 nan 0.000 0.506 115 Y N 0.742 120.963 120.300 -0.130 0.000 2.336 115 Y HA 0.709 5.256 4.550 -0.005 0.000 0.331 115 Y C 0.282 176.077 175.900 -0.175 0.000 1.211 115 Y CA -2.031 56.026 58.100 -0.071 0.000 1.346 115 Y CB 0.266 38.745 38.460 0.033 0.000 1.271 115 Y HN 0.075 nan 8.280 nan 0.000 0.538 116 F N 2.963 123.031 119.950 0.198 0.000 2.399 116 F HA 0.273 4.798 4.527 -0.004 0.000 0.342 116 F C 1.284 177.201 175.800 0.196 0.000 1.106 116 F CA -0.486 57.597 58.000 0.139 0.000 1.196 116 F CB 1.099 40.172 39.000 0.121 0.000 1.163 116 F HN 0.656 nan 8.300 nan 0.000 0.547 117 I N -0.753 119.988 120.570 0.285 0.000 4.456 117 I HA 0.695 4.862 4.170 -0.005 0.000 0.329 117 I C 0.214 176.423 176.117 0.153 0.000 1.313 117 I CA -0.043 61.386 61.300 0.216 0.000 1.205 117 I CB 0.427 38.524 38.000 0.161 0.000 1.179 117 I HN 0.444 nan 8.210 nan 0.000 0.419 118 A N 0.663 123.591 122.820 0.180 0.000 2.566 118 A HA 0.749 5.065 4.320 -0.005 0.000 0.290 118 A C -1.513 176.185 177.584 0.190 0.000 1.071 118 A CA -0.455 51.658 52.037 0.127 0.000 0.658 118 A CB 1.579 20.645 19.000 0.109 0.000 1.285 118 A HN -0.071 nan 8.150 nan 0.000 0.427 119 V N 0.361 120.380 119.914 0.175 0.000 2.555 119 V HA 0.824 4.940 4.120 -0.005 0.000 0.302 119 V C 0.700 176.835 176.094 0.068 0.000 1.038 119 V CA 0.382 62.788 62.300 0.177 0.000 0.887 119 V CB 1.591 33.576 31.823 0.270 0.000 0.991 119 V HN 1.611 nan 8.190 nan 0.000 0.434 126 A N 1.030 123.848 122.820 -0.003 0.000 1.940 126 A HA -0.033 4.284 4.320 -0.005 0.000 0.219 126 A C 1.949 179.534 177.584 0.002 0.000 1.176 126 A CA 2.623 54.660 52.037 -0.001 0.000 0.631 126 A CB -0.773 18.230 19.000 0.004 0.000 0.814 126 A HN 0.599 nan 8.150 nan 0.000 0.446 127 G N -0.495 108.307 108.800 0.003 0.000 2.459 127 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.217 127 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.217 127 G C 1.493 176.395 174.900 0.004 0.000 1.183 127 G CA 1.157 46.260 45.100 0.004 0.000 0.776 127 G HN 0.686 nan 8.290 nan 0.000 0.552 128 E N -0.172 120.030 120.200 0.003 0.000 2.106 128 E HA -0.025 4.322 4.350 -0.005 0.000 0.192 128 E C 1.335 177.939 176.600 0.006 0.000 0.984 128 E CA 0.077 56.480 56.400 0.005 0.000 0.806 128 E CB -0.081 29.622 29.700 0.004 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.458 132 T N -3.730 110.830 114.554 0.010 0.000 3.042 132 T HA 0.193 4.540 4.350 -0.005 0.000 0.245 132 T C 0.843 175.552 174.700 0.015 0.000 1.029 132 T CA 1.099 63.206 62.100 0.012 0.000 1.120 132 T CB 0.042 68.919 68.868 0.014 0.000 0.917 132 T HN 0.228 nan 8.240 nan 0.000 0.467 133 K N 1.642 122.052 120.400 0.018 0.000 3.071 133 K HA -0.146 4.171 4.320 -0.005 0.000 0.265 133 K C -0.122 176.498 176.600 0.034 0.000 1.060 133 K CA 1.027 57.328 56.287 0.024 0.000 0.767 133 K CB -1.543 30.968 32.500 0.018 0.000 1.241 133 K HN 0.947 nan 8.250 nan 0.000 0.486 134 R N -2.076 118.448 120.500 0.040 0.000 2.680 134 R HA 0.703 5.040 4.340 -0.005 0.000 0.269 134 R C 0.073 176.416 176.300 0.072 0.000 1.026 134 R CA -0.351 55.782 56.100 0.054 0.000 0.889 134 R CB 1.761 32.081 30.300 0.033 0.000 1.241 134 R HN 0.319 nan 8.270 nan 0.000 0.463 135 G N 1.361 110.233 108.800 0.121 0.000 2.555 135 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.686 135 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.686 135 G C -1.470 173.543 174.900 0.189 0.000 1.275 135 G CA -0.541 44.643 45.100 0.140 0.000 0.871 135 G HN 0.733 nan 8.290 nan 0.000 0.603 136 K N 0.624 121.096 120.400 0.120 0.000 2.338 136 K HA 0.579 4.896 4.320 -0.005 0.000 0.290 136 K C 1.425 177.944 176.600 -0.135 0.000 1.069 136 K CA 0.524 56.734 56.287 -0.129 0.000 0.941 136 K CB 0.486 32.891 32.500 -0.159 0.000 1.023 136 K HN 1.035 nan 8.250 nan 0.000 0.477 137 A N 3.946 126.667 122.820 -0.166 0.000 1.970 137 A HA 0.204 4.521 4.320 -0.005 0.000 0.216 137 A C 0.501 178.007 177.584 -0.129 0.000 1.170 137 A CA 1.225 53.197 52.037 -0.108 0.000 0.645 137 A CB -0.010 18.943 19.000 -0.077 0.000 0.816 137 A HN 0.760 nan 8.150 nan 0.000 0.447 138 A N -0.885 121.820 122.820 -0.192 0.000 2.608 138 A HA 0.604 4.921 4.320 -0.005 0.000 0.292 138 A C -0.640 176.830 177.584 -0.190 0.000 1.066 138 A CA -0.652 51.289 52.037 -0.159 0.000 0.676 138 A CB 0.648 19.573 19.000 -0.126 0.000 1.277 138 A HN 0.600 nan 8.150 nan 0.000 0.413 139 R N 0.534 120.956 120.500 -0.130 0.000 2.532 139 R HA 0.757 5.094 4.340 -0.005 0.000 0.295 139 R C -1.291 174.969 176.300 -0.067 0.000 0.968 139 R CA -0.603 55.431 56.100 -0.110 0.000 0.916 139 R CB 0.954 31.212 30.300 -0.070 0.000 1.124 139 R HN 0.340 nan 8.270 nan 0.000 0.463 140 I N 4.414 124.955 120.570 -0.049 0.000 2.371 140 I HA 0.100 4.267 4.170 -0.005 0.000 0.290 140 I C 1.132 177.306 176.117 0.094 0.000 1.028 140 I CA -1.230 60.079 61.300 0.015 0.000 1.345 140 I CB 1.364 39.361 38.000 -0.005 0.000 1.407 140 I HN 0.822 nan 8.210 nan 0.000 0.501 141 I N 3.189 123.832 120.570 0.122 0.000 4.070 141 I HA 0.308 4.475 4.170 -0.005 0.000 0.328 141 I C 0.347 176.597 176.117 0.222 0.000 1.298 141 I CA 0.163 61.550 61.300 0.144 0.000 1.173 141 I CB 0.079 38.131 38.000 0.087 0.000 1.051 141 I HN 0.484 nan 8.210 nan 0.000 0.409 142 H N 1.472 120.632 119.070 0.150 0.000 3.087 142 H HA 0.473 5.026 4.556 -0.005 0.000 0.348 142 H C -1.961 173.483 175.328 0.193 0.000 1.092 142 H CA -0.677 55.405 56.048 0.057 0.000 1.285 142 H CB 2.287 32.062 29.762 0.023 0.000 1.875 142 H HN 0.155 nan 8.280 nan 0.000 0.512 143 F N 1.252 120.881 119.950 -0.534 0.000 2.711 143 F HA 0.613 5.137 4.527 -0.006 0.000 0.313 143 F C -3.216 172.356 175.800 -0.380 0.000 1.141 143 F CA -2.826 54.917 58.000 -0.428 0.000 0.941 143 F CB 0.479 39.388 39.000 -0.151 0.000 1.349 143 F HN 0.212 nan 8.300 nan 0.000 0.464 144 P HA 0.238 nan 4.420 nan 0.000 0.265 144 P C 0.612 177.887 177.300 -0.041 0.000 1.193 144 P CA 1.678 64.742 63.100 -0.059 0.000 0.765 144 P CB 0.775 32.521 31.700 0.077 0.000 0.823 145 G N 1.680 110.446 108.800 -0.057 0.000 2.155 145 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.257 145 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.257 145 G C 0.275 175.069 174.900 -0.176 0.000 0.983 145 G CA 0.441 45.520 45.100 -0.036 0.000 0.676 145 G HN 0.696 nan 8.290 nan 0.000 0.528 146 D N 0.094 120.180 120.400 -0.523 0.000 2.356 146 D HA 0.244 4.881 4.640 -0.005 0.000 0.258 146 D C 1.697 177.802 176.300 -0.325 0.000 1.279 146 D CA 0.162 53.730 54.000 -0.720 0.000 1.016 146 D CB -0.142 39.769 40.800 -1.483 0.000 1.107 146 D HN 0.502 nan 8.370 nan 0.000 0.544 147 E N -0.611 119.432 120.200 -0.262 0.000 2.110 147 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 147 E C 2.257 178.720 176.600 -0.228 0.000 0.988 147 E CA 0.839 57.130 56.400 -0.181 0.000 0.804 147 E CB -0.491 29.133 29.700 -0.127 0.000 0.745 147 E HN 0.412 nan 8.360 nan 0.000 0.458 148 L N 0.623 121.643 121.223 -0.338 0.000 2.046 148 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 148 L C 2.654 179.370 176.870 -0.256 0.000 1.077 148 L CA 1.086 55.622 54.840 -0.505 0.000 0.747 148 L CB -0.333 40.950 42.059 -1.294 0.000 0.896 148 L HN 0.174 nan 8.230 nan 0.000 0.432 149 I N -0.694 119.776 120.570 -0.166 0.000 2.439 149 I HA -0.213 3.954 4.170 -0.005 0.000 0.251 149 I C 2.678 178.837 176.117 0.070 0.000 1.139 149 I CA 0.973 62.327 61.300 0.088 0.000 1.438 149 I CB -0.144 37.914 38.000 0.096 0.000 1.085 149 I HN 0.195 nan 8.210 nan 0.000 0.427 150 R N 0.493 120.973 120.500 -0.035 0.000 2.115 150 R HA -0.036 4.301 4.340 -0.005 0.000 0.226 150 R C 2.285 178.530 176.300 -0.091 0.000 1.100 150 R CA 1.266 57.344 56.100 -0.038 0.000 0.980 150 R CB -0.257 30.008 30.300 -0.058 0.000 0.875 150 R HN 0.305 nan 8.270 nan 0.000 0.445 151 A N 0.320 123.020 122.820 -0.200 0.000 2.016 151 A HA 0.010 4.327 4.320 -0.005 0.000 0.217 151 A C 0.430 177.646 177.584 -0.612 0.000 1.162 151 A CA 0.680 52.447 52.037 -0.451 0.000 0.662 151 A CB 0.188 18.792 19.000 -0.659 0.000 0.812 151 A HN 0.151 nan 8.150 nan 0.000 0.450 152 F N 0.258 120.275 119.950 0.112 0.000 2.471 152 F HA 0.374 4.898 4.527 -0.004 0.000 0.318 152 F C -2.423 173.537 175.800 0.267 0.000 1.308 152 F CA -3.053 55.086 58.000 0.232 0.000 1.162 152 F CB 0.288 39.448 39.000 0.266 0.000 1.383 152 F HN -0.017 nan 8.300 nan 0.000 0.552 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.251 63.100 0.251 0.000 0.800 153 P CB 0.000 31.782 31.700 0.137 0.000 0.726