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 1ifq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLLTXIARV ADGLPLAASX QEDEQSGRDL QQYQSQAKQL FRKLNEQSPT DATA SEQUENCE RCTLEAGAXT FHYIIEQGVC YLVLCEAAFP KKLAFAYLED LHSEFDEQHG DATA SEQUENCE KKVPTVSRPY SFIEFDTFIQ KTKKLYI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.522 174.600 -0.130 0.000 1.055 1 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 V N -0.930 118.856 119.914 -0.213 0.000 3.158 2 V HA 0.913 5.034 4.120 0.002 0.000 0.311 2 V C -0.542 175.317 176.094 -0.391 0.000 1.181 2 V CA -1.174 60.980 62.300 -0.244 0.000 1.054 2 V CB 1.839 33.562 31.823 -0.166 0.000 1.085 2 V HN 0.647 nan 8.190 nan 0.000 0.446 3 L N 1.729 122.749 121.223 -0.338 0.000 2.472 3 L HA 0.396 4.737 4.340 0.002 0.000 0.256 3 L C -0.747 176.013 176.870 -0.183 0.000 1.560 3 L CA -0.197 54.405 54.840 -0.397 0.000 0.805 3 L CB 1.125 42.795 42.059 -0.649 0.000 1.017 3 L HN 0.537 nan 8.230 nan 0.000 0.519 4 L N 1.476 122.610 121.223 -0.149 0.000 2.597 4 L HA 0.178 4.519 4.340 0.002 0.000 0.271 4 L C 0.459 177.349 176.870 0.034 0.000 1.157 4 L CA 0.609 55.422 54.840 -0.045 0.000 0.928 4 L CB -0.103 41.908 42.059 -0.079 0.000 1.216 4 L HN 0.415 nan 8.230 nan 0.000 0.481 8 A N 5.120 127.513 122.820 -0.711 0.000 2.498 8 A HA 0.814 5.135 4.320 0.002 0.000 0.298 8 A C -0.844 176.363 177.584 -0.629 0.000 1.075 8 A CA -0.757 50.817 52.037 -0.771 0.000 0.714 8 A CB 2.237 20.439 19.000 -1.330 0.000 1.299 8 A HN 0.777 nan 8.150 nan 0.000 0.407 9 R N 1.654 121.895 120.500 -0.432 0.000 2.347 9 R HA 0.359 4.700 4.340 0.002 0.000 0.304 9 R C 0.504 176.641 176.300 -0.272 0.000 1.072 9 R CA -0.277 55.657 56.100 -0.277 0.000 0.980 9 R CB 0.642 30.848 30.300 -0.156 0.000 0.986 9 R HN 0.501 nan 8.270 nan 0.000 0.448 10 V N 4.908 124.698 119.914 -0.207 0.000 2.255 10 V HA -0.315 3.806 4.120 0.002 0.000 0.247 10 V C 2.338 178.374 176.094 -0.097 0.000 1.051 10 V CA 2.336 64.547 62.300 -0.148 0.000 1.018 10 V CB -0.863 30.907 31.823 -0.088 0.000 0.641 10 V HN 1.031 nan 8.190 nan 0.000 0.445 11 A N 1.125 123.900 122.820 -0.074 0.000 1.929 11 A HA -0.313 4.008 4.320 0.002 0.000 0.221 11 A C 1.718 179.272 177.584 -0.050 0.000 1.211 11 A CA 2.692 54.700 52.037 -0.049 0.000 0.657 11 A CB -0.567 18.409 19.000 -0.039 0.000 0.827 11 A HN 0.806 nan 8.150 nan 0.000 0.462 12 D N -4.573 115.785 120.400 -0.070 0.000 2.562 12 D HA 0.328 4.969 4.640 0.002 0.000 0.246 12 D C 0.889 177.140 176.300 -0.083 0.000 1.347 12 D CA 0.792 54.756 54.000 -0.061 0.000 0.800 12 D CB -0.792 39.977 40.800 -0.051 0.000 1.111 12 D HN 1.093 nan 8.370 nan 0.000 0.508 13 G N 1.099 109.816 108.800 -0.139 0.000 2.168 13 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 13 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 13 G C 0.064 174.817 174.900 -0.246 0.000 0.997 13 G CA 0.358 45.335 45.100 -0.206 0.000 0.708 13 G HN 0.494 nan 8.290 nan 0.000 0.520 14 L N 1.634 122.728 121.223 -0.215 0.000 2.513 14 L HA 0.466 4.807 4.340 0.002 0.000 0.272 14 L C -1.482 175.190 176.870 -0.330 0.000 1.187 14 L CA -1.235 53.477 54.840 -0.214 0.000 0.895 14 L CB 0.376 42.347 42.059 -0.146 0.000 1.147 14 L HN -0.034 nan 8.230 nan 0.000 0.483 15 P HA 0.107 nan 4.420 nan 0.000 0.272 15 P C 0.011 177.007 177.300 -0.507 0.000 1.223 15 P CA -0.023 62.711 63.100 -0.610 0.000 0.784 15 P CB 0.731 31.757 31.700 -1.123 0.000 0.923 16 L N 0.506 121.529 121.223 -0.333 0.000 2.614 16 L HA 0.528 4.869 4.340 0.002 0.000 0.185 16 L C 0.863 177.860 176.870 0.210 0.000 1.098 16 L CA 0.280 55.122 54.840 0.004 0.000 0.852 16 L CB -0.236 41.775 42.059 -0.079 0.000 1.213 16 L HN 0.350 nan 8.230 nan 0.000 0.491 17 A N -0.316 122.599 122.820 0.158 0.000 2.594 17 A HA 0.894 5.215 4.320 0.002 0.000 0.291 17 A C -1.575 176.204 177.584 0.325 0.000 1.105 17 A CA 0.102 52.363 52.037 0.373 0.000 0.694 17 A CB 1.906 21.189 19.000 0.473 0.000 1.291 17 A HN 0.191 nan 8.150 nan 0.000 0.410 18 A N -0.370 122.659 122.820 0.349 0.000 2.597 18 A HA 0.908 5.229 4.320 0.002 0.000 0.292 18 A C -0.533 177.168 177.584 0.196 0.000 1.057 18 A CA 0.335 52.540 52.037 0.280 0.000 0.674 18 A CB 0.817 20.037 19.000 0.366 0.000 1.278 18 A HN 2.283 nan 8.150 nan 0.000 0.416 22 E N -0.009 120.199 120.200 0.013 0.000 2.446 22 E HA 0.301 4.652 4.350 0.002 0.000 0.267 22 E C -0.897 175.703 176.600 -0.001 0.000 0.955 22 E CA -0.259 56.140 56.400 -0.001 0.000 0.842 22 E CB 0.554 30.246 29.700 -0.012 0.000 1.504 22 E HN 0.839 nan 8.360 nan 0.000 0.438 23 D N 1.314 121.710 120.400 -0.007 0.000 2.503 23 D HA 0.117 4.758 4.640 0.002 0.000 0.280 23 D C 0.429 176.727 176.300 -0.003 0.000 1.405 23 D CA 1.188 55.184 54.000 -0.006 0.000 1.049 23 D CB -0.719 40.076 40.800 -0.009 0.000 1.127 23 D HN 0.475 nan 8.370 nan 0.000 0.551 24 E N -0.128 120.071 120.200 -0.002 0.000 2.811 24 E HA -0.026 4.325 4.350 0.002 0.000 0.150 24 E C 0.109 176.709 176.600 0.000 0.000 1.823 24 E CA 1.455 57.854 56.400 -0.002 0.000 0.661 24 E CB -1.720 27.978 29.700 -0.004 0.000 1.086 24 E HN 1.262 nan 8.360 nan 0.000 0.354 25 Q N 1.378 121.179 119.800 0.002 0.000 2.199 25 Q HA 0.729 5.070 4.340 0.002 0.000 0.232 25 Q C 0.516 176.508 176.000 -0.012 0.000 0.969 25 Q CA -0.152 55.655 55.803 0.007 0.000 0.925 25 Q CB 1.190 29.940 28.738 0.020 0.000 1.198 25 Q HN 1.174 nan 8.270 nan 0.000 0.494 26 S N -0.806 114.876 115.700 -0.029 0.000 2.433 26 S HA 0.529 5.000 4.470 0.002 0.000 0.310 26 S C 1.360 175.912 174.600 -0.082 0.000 1.097 26 S CA -0.033 58.136 58.200 -0.052 0.000 1.103 26 S CB 1.024 64.188 63.200 -0.059 0.000 0.992 26 S HN 1.406 nan 8.310 nan 0.000 0.469 27 G N 3.163 111.927 108.800 -0.060 0.000 2.547 27 G HA2 -0.322 3.639 3.960 0.002 0.000 0.221 27 G HA3 -0.322 3.639 3.960 0.002 0.000 0.221 27 G C 1.661 176.503 174.900 -0.096 0.000 1.140 27 G CA 1.282 46.344 45.100 -0.063 0.000 0.760 27 G HN 1.066 nan 8.290 nan 0.000 0.583 28 R N 0.768 121.205 120.500 -0.104 0.000 2.082 28 R HA -0.107 4.234 4.340 0.002 0.000 0.234 28 R C 2.235 178.397 176.300 -0.231 0.000 1.136 28 R CA 2.240 58.264 56.100 -0.126 0.000 0.935 28 R CB -1.505 28.736 30.300 -0.098 0.000 0.842 28 R HN 0.456 nan 8.270 nan 0.000 0.430 29 D N 0.536 120.736 120.400 -0.334 0.000 2.078 29 D HA -0.132 4.510 4.640 0.002 0.000 0.193 29 D C 2.064 177.791 176.300 -0.955 0.000 0.990 29 D CA 1.586 55.124 54.000 -0.770 0.000 0.827 29 D CB -0.555 39.823 40.800 -0.703 0.000 0.975 29 D HN 0.244 nan 8.370 nan 0.000 0.451 30 L N 1.285 122.237 121.223 -0.452 0.000 2.089 30 L HA -0.301 4.040 4.340 0.002 0.000 0.213 30 L C 2.546 179.363 176.870 -0.089 0.000 1.079 30 L CA 2.676 57.422 54.840 -0.158 0.000 0.758 30 L CB -1.158 40.878 42.059 -0.039 0.000 0.891 30 L HN 0.105 nan 8.230 nan 0.000 0.433 31 Q N -1.038 118.689 119.800 -0.122 0.000 2.049 31 Q HA -0.238 4.103 4.340 0.002 0.000 0.198 31 Q C 2.226 178.206 176.000 -0.034 0.000 0.971 31 Q CA 1.656 57.429 55.803 -0.050 0.000 0.833 31 Q CB -1.023 27.684 28.738 -0.052 0.000 0.896 31 Q HN 0.685 nan 8.270 nan 0.000 0.434 32 Q N -0.888 118.844 119.800 -0.113 0.000 2.167 32 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 32 Q C 1.727 177.820 176.000 0.155 0.000 0.970 32 Q CA 1.885 57.671 55.803 -0.028 0.000 0.855 32 Q CB -0.494 28.191 28.738 -0.089 0.000 0.911 32 Q HN 0.879 nan 8.270 nan 0.000 0.438 33 Y N -0.304 120.041 120.300 0.075 0.000 2.200 33 Y HA -0.184 4.367 4.550 0.002 0.000 0.290 33 Y C 2.366 178.348 175.900 0.138 0.000 1.137 33 Y CA 0.849 59.026 58.100 0.129 0.000 1.163 33 Y CB 0.081 38.573 38.460 0.053 0.000 0.988 33 Y HN 0.224 nan 8.280 nan 0.000 0.518 34 Q N -0.001 119.947 119.800 0.247 0.000 2.119 34 Q HA -0.158 4.183 4.340 0.002 0.000 0.201 34 Q C 2.490 178.550 176.000 0.101 0.000 0.972 34 Q CA 1.709 57.614 55.803 0.169 0.000 0.847 34 Q CB -0.199 28.625 28.738 0.144 0.000 0.903 34 Q HN 0.454 nan 8.270 nan 0.000 0.433 35 S N 0.471 116.220 115.700 0.081 0.000 2.383 35 S HA -0.192 4.279 4.470 0.002 0.000 0.227 35 S C 1.877 176.471 174.600 -0.010 0.000 1.026 35 S CA 0.946 59.166 58.200 0.034 0.000 0.981 35 S CB -0.181 63.036 63.200 0.029 0.000 0.818 35 S HN 0.317 nan 8.310 nan 0.000 0.472 36 Q N 0.988 120.798 119.800 0.017 0.000 2.170 36 Q HA 0.054 4.395 4.340 0.002 0.000 0.203 36 Q C 2.599 178.426 176.000 -0.288 0.000 0.976 36 Q CA 1.339 57.088 55.803 -0.090 0.000 0.858 36 Q CB -0.541 28.212 28.738 0.024 0.000 0.907 36 Q HN 0.795 nan 8.270 nan 0.000 0.433 37 A N 1.568 124.250 122.820 -0.230 0.000 1.877 37 A HA -0.211 4.110 4.320 0.002 0.000 0.216 37 A C 1.941 179.097 177.584 -0.714 0.000 1.186 37 A CA 1.323 53.040 52.037 -0.532 0.000 0.620 37 A CB -0.242 18.610 19.000 -0.246 0.000 0.822 37 A HN 0.096 nan 8.150 nan 0.000 0.443 38 K N -0.569 119.682 120.400 -0.249 0.000 2.032 38 K HA -0.197 4.124 4.320 0.002 0.000 0.209 38 K C 2.444 178.977 176.600 -0.112 0.000 1.048 38 K CA 1.946 58.198 56.287 -0.058 0.000 0.927 38 K CB -1.240 31.276 32.500 0.028 0.000 0.712 38 K HN 0.662 nan 8.250 nan 0.000 0.441 39 Q N 1.266 120.977 119.800 -0.150 0.000 2.364 39 Q HA -0.026 4.315 4.340 0.002 0.000 0.209 39 Q C 2.023 177.916 176.000 -0.178 0.000 0.977 39 Q CA 1.458 57.185 55.803 -0.127 0.000 0.885 39 Q CB -0.582 28.088 28.738 -0.113 0.000 0.941 39 Q HN 0.254 nan 8.270 nan 0.000 0.464 40 L N -1.299 119.727 121.223 -0.329 0.000 2.145 40 L HA 0.233 4.574 4.340 0.002 0.000 0.201 40 L C 2.264 179.000 176.870 -0.224 0.000 1.075 40 L CA 1.399 56.020 54.840 -0.365 0.000 0.773 40 L CB -0.700 40.987 42.059 -0.620 0.000 0.936 40 L HN 0.510 nan 8.230 nan 0.000 0.451 41 F N 0.242 120.093 119.950 -0.166 0.000 2.075 41 F HA -0.252 4.277 4.527 0.002 0.000 0.297 41 F C 2.886 178.615 175.800 -0.118 0.000 1.113 41 F CA 1.336 59.240 58.000 -0.160 0.000 1.218 41 F CB -0.674 38.243 39.000 -0.138 0.000 0.984 41 F HN 0.115 nan 8.300 nan 0.000 0.472 42 R N 0.643 121.206 120.500 0.105 0.000 2.170 42 R HA -0.201 4.141 4.340 0.002 0.000 0.242 42 R C 1.743 178.050 176.300 0.011 0.000 1.145 42 R CA 1.993 58.117 56.100 0.039 0.000 0.984 42 R CB -1.227 29.084 30.300 0.018 0.000 0.869 42 R HN 0.173 nan 8.270 nan 0.000 0.455 43 K N -0.178 120.220 120.400 -0.005 0.000 2.361 43 K HA 0.215 4.537 4.320 0.002 0.000 0.196 43 K C 0.339 176.938 176.600 -0.003 0.000 1.039 43 K CA 0.006 56.286 56.287 -0.011 0.000 1.001 43 K CB -0.222 32.262 32.500 -0.027 0.000 0.795 43 K HN 0.469 nan 8.250 nan 0.000 0.495 44 L N 2.319 123.541 121.223 -0.002 0.000 2.490 44 L HA 0.026 4.367 4.340 0.002 0.000 0.274 44 L C 0.181 177.054 176.870 0.004 0.000 1.201 44 L CA -0.013 54.826 54.840 -0.001 0.000 0.869 44 L CB 0.074 42.120 42.059 -0.022 0.000 1.123 44 L HN 0.401 nan 8.230 nan 0.000 0.484 45 N N 0.148 118.857 118.700 0.015 0.000 3.418 45 N HA 0.146 4.888 4.740 0.002 0.000 0.316 45 N C 0.225 175.748 175.510 0.021 0.000 1.601 45 N CA -0.736 52.321 53.050 0.013 0.000 0.805 45 N CB 0.272 38.766 38.487 0.012 0.000 1.873 45 N HN 0.440 nan 8.380 nan 0.000 0.615 46 E N -1.609 118.602 120.200 0.018 0.000 2.204 46 E HA -0.182 4.169 4.350 0.002 0.000 0.194 46 E C 1.437 178.053 176.600 0.026 0.000 0.989 46 E CA 2.013 58.426 56.400 0.021 0.000 0.824 46 E CB -1.102 28.607 29.700 0.014 0.000 0.756 46 E HN 0.766 nan 8.360 nan 0.000 0.477 47 Q N 1.245 121.060 119.800 0.026 0.000 2.472 47 Q HA 0.122 4.463 4.340 0.002 0.000 0.208 47 Q C 1.422 177.446 176.000 0.041 0.000 0.958 47 Q CA 0.697 56.517 55.803 0.027 0.000 0.932 47 Q CB -0.424 28.326 28.738 0.021 0.000 1.007 47 Q HN 0.299 nan 8.270 nan 0.000 0.508 48 S N 1.890 117.623 115.700 0.056 0.000 2.585 48 S HA 0.424 4.896 4.470 0.002 0.000 0.273 48 S C -2.217 172.445 174.600 0.104 0.000 1.339 48 S CA -0.882 57.373 58.200 0.091 0.000 1.028 48 S CB 0.941 64.211 63.200 0.116 0.000 0.906 48 S HN 0.490 nan 8.310 nan 0.000 0.528 49 P HA 0.197 nan 4.420 nan 0.000 0.275 49 P C 0.809 178.188 177.300 0.132 0.000 1.227 49 P CA -0.396 62.752 63.100 0.079 0.000 0.781 49 P CB 0.401 32.120 31.700 0.030 0.000 0.906 50 T N -0.302 114.296 114.554 0.073 0.000 3.055 50 T HA 0.008 4.359 4.350 0.002 0.000 0.265 50 T C 0.696 175.438 174.700 0.069 0.000 1.111 50 T CA 0.432 62.591 62.100 0.099 0.000 1.118 50 T CB 0.068 68.957 68.868 0.034 0.000 0.909 50 T HN 0.365 nan 8.240 nan 0.000 0.501 51 R N -0.829 119.638 120.500 -0.055 0.000 2.686 51 R HA 0.660 5.001 4.340 0.002 0.000 0.283 51 R C -2.091 174.056 176.300 -0.256 0.000 0.978 51 R CA -0.766 55.236 56.100 -0.164 0.000 0.897 51 R CB 2.051 32.173 30.300 -0.296 0.000 1.192 51 R HN 0.255 nan 8.270 nan 0.000 0.457 52 C N 1.620 120.741 119.300 -0.298 0.000 3.283 52 C HA 0.555 5.016 4.460 0.002 0.000 0.359 52 C C -1.414 173.576 174.990 0.000 0.000 1.160 52 C CA -0.137 58.716 59.018 -0.275 0.000 1.232 52 C CB 2.121 29.496 27.740 -0.609 0.000 1.571 52 C HN 0.891 nan 8.230 nan 0.000 0.522 53 T N 5.229 119.854 114.554 0.117 0.000 2.812 53 T HA 0.630 4.981 4.350 0.002 0.000 0.282 53 T C -1.019 173.704 174.700 0.039 0.000 0.990 53 T CA -0.287 61.913 62.100 0.167 0.000 0.960 53 T CB 0.812 69.886 68.868 0.344 0.000 0.948 53 T HN 0.552 nan 8.240 nan 0.000 0.438 54 L N 3.243 124.464 121.223 -0.004 0.000 2.342 54 L HA 0.492 4.833 4.340 0.002 0.000 0.276 54 L C 0.291 177.199 176.870 0.063 0.000 0.997 54 L CA -0.912 53.953 54.840 0.043 0.000 0.838 54 L CB 1.708 43.798 42.059 0.052 0.000 1.224 54 L HN 0.534 nan 8.230 nan 0.000 0.416 55 E N 2.550 122.776 120.200 0.043 0.000 2.360 55 E HA 0.391 4.742 4.350 0.002 0.000 0.269 55 E C 0.111 176.754 176.600 0.072 0.000 1.022 55 E CA -0.078 56.345 56.400 0.039 0.000 0.887 55 E CB 1.340 31.059 29.700 0.031 0.000 0.990 55 E HN 0.705 nan 8.360 nan 0.000 0.426 56 A N 3.240 126.097 122.820 0.061 0.000 3.292 56 A HA 0.522 4.843 4.320 0.002 0.000 0.231 56 A C 0.547 178.155 177.584 0.039 0.000 0.952 56 A CA 0.091 52.177 52.037 0.083 0.000 1.044 56 A CB -0.137 18.971 19.000 0.179 0.000 1.236 56 A HN 0.840 nan 8.150 nan 0.000 0.525 57 G N 0.780 109.596 108.800 0.027 0.000 2.536 57 G HA2 0.166 4.127 3.960 0.002 0.000 0.277 57 G HA3 0.166 4.127 3.960 0.002 0.000 0.277 57 G C 0.998 175.900 174.900 0.003 0.000 1.155 57 G CA 0.377 45.488 45.100 0.020 0.000 0.960 57 G HN 2.081 nan 8.290 nan 0.000 0.544 61 F N 3.032 122.752 119.950 -0.384 0.000 2.385 61 F HA 0.597 5.125 4.527 0.002 0.000 0.336 61 F C 1.081 176.587 175.800 -0.489 0.000 1.100 61 F CA -0.304 57.509 58.000 -0.312 0.000 1.116 61 F CB 1.000 39.924 39.000 -0.126 0.000 1.166 61 F HN 0.464 nan 8.300 nan 0.000 0.511 62 H N 2.356 121.525 119.070 0.165 0.000 2.865 62 H HA 0.378 4.935 4.556 0.002 0.000 0.362 62 H C -1.375 174.065 175.328 0.187 0.000 1.114 62 H CA -0.765 55.285 56.048 0.003 0.000 1.208 62 H CB 2.155 31.672 29.762 -0.409 0.000 1.727 62 H HN 0.678 nan 8.280 nan 0.000 0.534 63 Y N 0.974 121.483 120.300 0.348 0.000 2.638 63 Y HA 0.665 5.216 4.550 0.002 0.000 0.335 63 Y C -1.506 174.624 175.900 0.382 0.000 1.155 63 Y CA -1.408 56.887 58.100 0.326 0.000 1.046 63 Y CB 1.172 39.786 38.460 0.257 0.000 1.303 63 Y HN 0.569 nan 8.280 nan 0.000 0.460 64 I N 0.284 121.245 120.570 0.652 0.000 2.865 64 I HA 0.773 4.944 4.170 0.002 0.000 0.302 64 I C -1.647 174.744 176.117 0.456 0.000 1.140 64 I CA -1.361 60.199 61.300 0.434 0.000 1.021 64 I CB 2.757 40.881 38.000 0.208 0.000 1.233 64 I HN 0.659 nan 8.210 nan 0.000 0.427 65 I N 3.726 124.472 120.570 0.294 0.000 2.410 65 I HA 0.469 4.640 4.170 0.002 0.000 0.286 65 I C -0.837 175.320 176.117 0.067 0.000 1.009 65 I CA -0.315 61.103 61.300 0.198 0.000 1.111 65 I CB 1.661 39.770 38.000 0.182 0.000 1.262 65 I HN 0.591 nan 8.210 nan 0.000 0.443 66 E N 5.695 125.919 120.200 0.040 0.000 2.290 66 E HA 0.290 4.642 4.350 0.002 0.000 0.274 66 E C -0.895 175.750 176.600 0.076 0.000 0.889 66 E CA -0.808 55.547 56.400 -0.075 0.000 0.760 66 E CB 2.026 31.377 29.700 -0.581 0.000 1.206 66 E HN 0.418 nan 8.360 nan 0.000 0.419 67 Q N 0.611 120.458 119.800 0.078 0.000 2.457 67 Q HA -0.242 4.100 4.340 0.002 0.000 0.283 67 Q C 0.735 176.777 176.000 0.070 0.000 1.234 67 Q CA 1.368 57.228 55.803 0.095 0.000 0.877 67 Q CB -1.887 26.940 28.738 0.148 0.000 1.250 67 Q HN 1.134 nan 8.270 nan 0.000 0.481 68 G N -2.795 106.030 108.800 0.042 0.000 2.153 68 G HA2 -0.265 3.696 3.960 0.002 0.000 0.252 68 G HA3 -0.265 3.696 3.960 0.002 0.000 0.252 68 G C 0.032 174.910 174.900 -0.036 0.000 0.994 68 G CA 0.061 45.163 45.100 0.005 0.000 0.698 68 G HN 0.561 nan 8.290 nan 0.000 0.521 69 V N -0.023 119.881 119.914 -0.018 0.000 2.540 69 V HA 0.584 4.705 4.120 0.002 0.000 0.302 69 V C 0.446 176.435 176.094 -0.175 0.000 1.035 69 V CA -0.612 61.583 62.300 -0.175 0.000 0.873 69 V CB 1.858 33.547 31.823 -0.224 0.000 0.992 69 V HN 0.555 nan 8.190 nan 0.000 0.428 70 C N 6.604 125.706 119.300 -0.331 0.000 2.273 70 C HA 0.647 5.108 4.460 0.002 0.000 0.328 70 C C -0.612 174.238 174.990 -0.234 0.000 1.275 70 C CA -0.589 58.333 59.018 -0.161 0.000 1.704 70 C CB -0.808 26.830 27.740 -0.169 0.000 2.326 70 C HN 0.744 nan 8.230 nan 0.000 0.517 71 Y N 6.040 126.372 120.300 0.053 0.000 2.385 71 Y HA 0.610 5.162 4.550 0.002 0.000 0.341 71 Y C 0.068 176.104 175.900 0.226 0.000 0.965 71 Y CA -0.533 57.614 58.100 0.079 0.000 1.180 71 Y CB 0.846 39.339 38.460 0.056 0.000 1.139 71 Y HN 0.627 nan 8.280 nan 0.000 0.502 72 L N 4.346 125.769 121.223 0.333 0.000 2.362 72 L HA 0.894 5.235 4.340 0.002 0.000 0.271 72 L C -1.509 175.546 176.870 0.309 0.000 1.002 72 L CA -0.856 54.209 54.840 0.375 0.000 0.818 72 L CB 1.980 44.260 42.059 0.369 0.000 1.298 72 L HN 0.427 nan 8.230 nan 0.000 0.420 73 V N 5.627 125.707 119.914 0.276 0.000 2.808 73 V HA 0.597 4.719 4.120 0.002 0.000 0.308 73 V C -1.564 174.531 176.094 0.001 0.000 1.099 73 V CA -0.580 61.814 62.300 0.156 0.000 0.920 73 V CB 2.130 34.063 31.823 0.183 0.000 1.014 73 V HN 0.799 nan 8.190 nan 0.000 0.425 74 L N 7.913 129.022 121.223 -0.189 0.000 2.322 74 L HA 0.980 5.321 4.340 0.002 0.000 0.281 74 L C -0.322 176.285 176.870 -0.438 0.000 1.014 74 L CA 0.125 54.651 54.840 -0.522 0.000 0.815 74 L CB 1.129 42.671 42.059 -0.862 0.000 1.247 74 L HN 1.020 nan 8.230 nan 0.000 0.421 75 C N 0.628 119.681 119.300 -0.412 0.000 3.336 75 C HA 0.574 5.035 4.460 0.002 0.000 0.339 75 C C -0.309 174.549 174.990 -0.221 0.000 1.468 75 C CA -1.254 57.569 59.018 -0.325 0.000 1.287 75 C CB 1.181 28.696 27.740 -0.376 0.000 1.682 75 C HN 0.855 nan 8.230 nan 0.000 0.451 76 E N 0.597 120.718 120.200 -0.132 0.000 2.442 76 E HA 0.298 4.649 4.350 0.002 0.000 0.262 76 E C 1.196 177.808 176.600 0.020 0.000 1.004 76 E CA 0.512 56.883 56.400 -0.048 0.000 0.928 76 E CB 0.700 30.404 29.700 0.006 0.000 0.937 76 E HN 0.789 nan 8.360 nan 0.000 0.446 77 A N 3.642 126.463 122.820 0.002 0.000 1.948 77 A HA -0.273 4.048 4.320 0.002 0.000 0.220 77 A C 2.204 179.833 177.584 0.076 0.000 1.177 77 A CA 2.108 54.163 52.037 0.031 0.000 0.636 77 A CB -0.683 18.326 19.000 0.014 0.000 0.815 77 A HN 0.731 nan 8.150 nan 0.000 0.449 78 A N -1.480 121.381 122.820 0.068 0.000 2.070 78 A HA 0.090 4.411 4.320 0.002 0.000 0.220 78 A C 0.910 178.543 177.584 0.082 0.000 1.159 78 A CA 0.383 52.458 52.037 0.063 0.000 0.656 78 A CB -0.595 18.434 19.000 0.048 0.000 0.800 78 A HN 0.523 nan 8.150 nan 0.000 0.453 79 F N 1.188 121.130 119.950 -0.013 0.000 2.578 79 F HA 0.303 4.831 4.527 0.002 0.000 0.376 79 F C -2.135 173.654 175.800 -0.019 0.000 1.085 79 F CA -2.326 55.661 58.000 -0.022 0.000 1.260 79 F CB 0.316 39.289 39.000 -0.044 0.000 1.095 79 F HN -0.023 nan 8.300 nan 0.000 0.573 80 P HA -0.046 nan 4.420 nan 0.000 0.257 80 P C 0.343 177.449 177.300 -0.324 0.000 1.189 80 P CA 0.290 63.113 63.100 -0.462 0.000 0.780 80 P CB 0.586 31.974 31.700 -0.520 0.000 0.772 81 K N 4.681 124.995 120.400 -0.143 0.000 2.034 81 K HA -0.317 4.004 4.320 0.002 0.000 0.214 81 K C 2.184 178.726 176.600 -0.096 0.000 1.051 81 K CA 2.627 58.805 56.287 -0.182 0.000 0.931 81 K CB -0.413 32.116 32.500 0.048 0.000 0.715 81 K HN 0.226 nan 8.250 nan 0.000 0.446 82 K N 1.035 121.453 120.400 0.030 0.000 2.113 82 K HA -0.153 4.168 4.320 0.002 0.000 0.208 82 K C 2.132 178.797 176.600 0.108 0.000 1.047 82 K CA 1.993 58.351 56.287 0.118 0.000 0.928 82 K CB -1.014 31.517 32.500 0.053 0.000 0.716 82 K HN 0.310 nan 8.250 nan 0.000 0.446 83 L N -0.387 120.835 121.223 -0.000 0.000 2.005 83 L HA -0.089 4.253 4.340 0.002 0.000 0.207 83 L C 3.183 180.175 176.870 0.203 0.000 1.072 83 L CA 1.129 56.047 54.840 0.129 0.000 0.744 83 L CB -0.594 41.421 42.059 -0.073 0.000 0.895 83 L HN 0.470 nan 8.230 nan 0.000 0.433 84 A N 0.057 122.952 122.820 0.126 0.000 1.927 84 A HA -0.266 4.055 4.320 0.002 0.000 0.220 84 A C 2.052 179.528 177.584 -0.180 0.000 1.185 84 A CA 1.935 53.919 52.037 -0.088 0.000 0.639 84 A CB -1.017 17.667 19.000 -0.527 0.000 0.820 84 A HN 0.393 nan 8.150 nan 0.000 0.451 85 F N -0.477 119.484 119.950 0.019 0.000 2.325 85 F HA 0.044 4.572 4.527 0.002 0.000 0.299 85 F C 2.669 178.495 175.800 0.043 0.000 1.090 85 F CA 0.582 58.598 58.000 0.027 0.000 1.392 85 F CB -0.079 38.919 39.000 -0.004 0.000 1.053 85 F HN 0.280 nan 8.300 nan 0.000 0.521 86 A N -0.509 122.451 122.820 0.233 0.000 1.897 86 A HA -0.212 4.109 4.320 0.002 0.000 0.215 86 A C 1.950 179.584 177.584 0.084 0.000 1.181 86 A CA 1.163 53.335 52.037 0.226 0.000 0.620 86 A CB -1.248 17.977 19.000 0.374 0.000 0.821 86 A HN 0.466 nan 8.150 nan 0.000 0.443 87 Y N 0.877 120.958 120.300 -0.364 0.000 2.097 87 Y HA -0.223 4.328 4.550 0.002 0.000 0.282 87 Y C 1.938 177.728 175.900 -0.184 0.000 1.152 87 Y CA 1.948 59.625 58.100 -0.704 0.000 1.136 87 Y CB -0.506 37.495 38.460 -0.764 0.000 0.975 87 Y HN 0.213 nan 8.280 nan 0.000 0.498 88 L N -0.126 121.017 121.223 -0.134 0.000 2.042 88 L HA -0.213 4.128 4.340 0.002 0.000 0.210 88 L C 2.575 179.389 176.870 -0.093 0.000 1.076 88 L CA 1.581 56.362 54.840 -0.098 0.000 0.749 88 L CB -0.651 41.476 42.059 0.114 0.000 0.893 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 E N 0.342 120.548 120.200 0.011 0.000 2.085 89 E HA -0.232 4.119 4.350 0.002 0.000 0.194 89 E C 1.787 178.421 176.600 0.057 0.000 0.994 89 E CA 1.528 57.958 56.400 0.050 0.000 0.801 89 E CB -0.299 29.465 29.700 0.106 0.000 0.743 89 E HN 0.515 nan 8.360 nan 0.000 0.453 90 D N 0.320 120.764 120.400 0.073 0.000 2.117 90 D HA -0.099 4.542 4.640 0.002 0.000 0.197 90 D C 2.112 178.547 176.300 0.225 0.000 0.987 90 D CA 0.653 54.751 54.000 0.163 0.000 0.829 90 D CB -0.137 40.798 40.800 0.225 0.000 0.961 90 D HN 0.098 nan 8.370 nan 0.000 0.460 91 L N -0.058 121.244 121.223 0.132 0.000 2.046 91 L HA -0.191 4.150 4.340 0.002 0.000 0.208 91 L C 2.446 179.471 176.870 0.259 0.000 1.077 91 L CA 1.304 56.352 54.840 0.347 0.000 0.747 91 L CB -0.718 41.466 42.059 0.208 0.000 0.896 91 L HN 0.338 nan 8.230 nan 0.000 0.432 92 H N 0.672 119.557 119.070 -0.308 0.000 2.253 92 H HA -0.221 4.337 4.556 0.003 0.000 0.296 92 H C 2.442 177.695 175.328 -0.125 0.000 1.067 92 H CA 2.313 58.007 56.048 -0.591 0.000 1.245 92 H CB 0.038 29.351 29.762 -0.749 0.000 1.364 92 H HN 0.373 nan 8.280 nan 0.000 0.494 93 S N 0.042 115.448 115.700 -0.490 0.000 2.392 93 S HA -0.227 4.244 4.470 0.002 0.000 0.232 93 S C 2.061 176.501 174.600 -0.267 0.000 1.041 93 S CA 1.810 59.734 58.200 -0.461 0.000 1.026 93 S CB -0.361 62.718 63.200 -0.203 0.000 0.845 93 S HN 0.531 nan 8.310 nan 0.000 0.465 94 E N 0.747 120.861 120.200 -0.144 0.000 2.076 94 E HA 0.055 4.406 4.350 0.002 0.000 0.190 94 E C 1.592 178.063 176.600 -0.215 0.000 0.979 94 E CA 0.779 57.043 56.400 -0.227 0.000 0.807 94 E CB -0.646 28.718 29.700 -0.560 0.000 0.761 94 E HN 0.549 nan 8.360 nan 0.000 0.454 95 F N 1.118 120.898 119.950 -0.283 0.000 2.084 95 F HA -0.109 4.419 4.527 0.002 0.000 0.296 95 F C 2.008 177.575 175.800 -0.388 0.000 1.111 95 F CA 2.106 59.773 58.000 -0.554 0.000 1.224 95 F CB -0.471 38.232 39.000 -0.495 0.000 0.991 95 F HN 0.104 nan 8.300 nan 0.000 0.471 96 D N 0.036 120.358 120.400 -0.130 0.000 2.117 96 D HA -0.252 4.390 4.640 0.002 0.000 0.197 96 D C 2.158 178.290 176.300 -0.280 0.000 0.987 96 D CA 1.658 55.559 54.000 -0.166 0.000 0.829 96 D CB -0.381 40.360 40.800 -0.097 0.000 0.961 96 D HN 0.557 nan 8.370 nan 0.000 0.460 97 E N -0.819 119.205 120.200 -0.292 0.000 2.058 97 E HA -0.232 4.120 4.350 0.002 0.000 0.194 97 E C 1.802 178.201 176.600 -0.336 0.000 0.997 97 E CA 1.096 57.340 56.400 -0.261 0.000 0.801 97 E CB 0.064 29.627 29.700 -0.228 0.000 0.746 97 E HN 0.246 nan 8.360 nan 0.000 0.450 98 Q N -1.005 118.482 119.800 -0.521 0.000 2.354 98 Q HA -0.017 4.325 4.340 0.002 0.000 0.203 98 Q C 0.777 176.164 176.000 -1.022 0.000 0.933 98 Q CA 0.907 56.252 55.803 -0.762 0.000 0.901 98 Q CB 0.607 28.779 28.738 -0.943 0.000 1.007 98 Q HN 0.531 nan 8.270 nan 0.000 0.495 99 H N -2.613 116.087 119.070 -0.616 0.000 3.650 99 H HA 0.238 4.796 4.556 0.003 0.000 0.260 99 H C 1.520 176.536 175.328 -0.519 0.000 1.194 99 H CA 0.463 56.102 56.048 -0.681 0.000 1.135 99 H CB 0.132 29.044 29.762 -1.417 0.000 1.612 99 H HN 0.195 nan 8.280 nan 0.000 0.703 100 G N 1.725 110.348 108.800 -0.294 0.000 2.513 100 G HA2 -0.406 3.555 3.960 0.002 0.000 0.219 100 G HA3 -0.406 3.555 3.960 0.002 0.000 0.219 100 G C 1.968 176.833 174.900 -0.058 0.000 1.160 100 G CA 2.228 47.249 45.100 -0.132 0.000 0.767 100 G HN 0.505 nan 8.290 nan 0.000 0.571 101 K N 0.524 120.895 120.400 -0.049 0.000 2.147 101 K HA 0.058 4.380 4.320 0.002 0.000 0.205 101 K C 2.276 178.891 176.600 0.025 0.000 1.049 101 K CA 1.974 58.256 56.287 -0.009 0.000 0.936 101 K CB -0.482 32.010 32.500 -0.012 0.000 0.722 101 K HN 0.528 nan 8.250 nan 0.000 0.446 102 K N -0.088 120.347 120.400 0.058 0.000 2.262 102 K HA 0.067 4.388 4.320 0.002 0.000 0.200 102 K C 1.991 178.711 176.600 0.200 0.000 1.049 102 K CA 0.600 56.967 56.287 0.132 0.000 0.979 102 K CB -0.009 32.614 32.500 0.205 0.000 0.773 102 K HN 0.095 nan 8.250 nan 0.000 0.474 103 V N 2.826 122.831 119.914 0.153 0.000 2.324 103 V HA -0.186 3.935 4.120 0.002 0.000 0.250 103 V C -1.037 175.128 176.094 0.118 0.000 1.060 103 V CA 2.106 64.504 62.300 0.163 0.000 1.042 103 V CB -0.978 30.870 31.823 0.042 0.000 0.650 103 V HN 0.413 nan 8.190 nan 0.000 0.450 104 P HA -0.036 nan 4.420 nan 0.000 0.242 104 P C 1.045 178.364 177.300 0.031 0.000 1.197 104 P CA 1.599 64.722 63.100 0.038 0.000 0.765 104 P CB -0.113 31.602 31.700 0.024 0.000 0.936 105 T N -4.117 110.463 114.554 0.043 0.000 3.003 105 T HA 0.171 4.522 4.350 0.002 0.000 0.261 105 T C 0.815 175.521 174.700 0.010 0.000 1.003 105 T CA -0.129 61.983 62.100 0.021 0.000 0.917 105 T CB -0.768 68.109 68.868 0.017 0.000 1.084 105 T HN -0.062 nan 8.240 nan 0.000 0.522 106 V N 1.797 121.726 119.914 0.024 0.000 3.096 106 V HA 0.636 4.757 4.120 0.002 0.000 0.306 106 V C 1.078 177.155 176.094 -0.028 0.000 1.088 106 V CA 0.247 62.532 62.300 -0.025 0.000 1.129 106 V CB 1.123 32.917 31.823 -0.049 0.000 1.014 106 V HN 0.475 nan 8.190 nan 0.000 0.486 107 S N 0.560 116.231 115.700 -0.049 0.000 2.651 107 S HA 0.353 4.825 4.470 0.002 0.000 0.259 107 S C 1.003 175.574 174.600 -0.048 0.000 1.073 107 S CA 0.315 58.491 58.200 -0.041 0.000 1.090 107 S CB -0.089 63.092 63.200 -0.032 0.000 1.042 107 S HN 1.542 nan 8.310 nan 0.000 0.581 108 R N 3.130 123.593 120.500 -0.062 0.000 2.410 108 R HA 0.768 5.109 4.340 0.002 0.000 0.288 108 R C -3.004 173.262 176.300 -0.056 0.000 1.051 108 R CA -2.011 54.058 56.100 -0.050 0.000 1.021 108 R CB -1.167 29.100 30.300 -0.055 0.000 1.032 108 R HN 0.476 nan 8.270 nan 0.000 0.481 109 P HA 0.132 nan 4.420 nan 0.000 0.275 109 P C -0.870 176.459 177.300 0.047 0.000 1.228 109 P CA 0.101 63.163 63.100 -0.063 0.000 0.786 109 P CB 0.222 31.912 31.700 -0.017 0.000 0.927 110 Y N -0.438 119.867 120.300 0.007 0.000 3.078 110 Y HA -0.196 4.355 4.550 0.002 0.000 0.202 110 Y C 1.439 177.316 175.900 -0.039 0.000 1.322 110 Y CA 0.586 58.705 58.100 0.032 0.000 1.118 110 Y CB -2.902 35.581 38.460 0.038 0.000 1.343 110 Y HN 0.279 nan 8.280 nan 0.000 0.499 111 S N -0.966 114.686 115.700 -0.081 0.000 2.607 111 S HA 0.109 4.580 4.470 0.002 0.000 0.224 111 S C 0.511 174.719 174.600 -0.654 0.000 0.969 111 S CA 0.389 58.347 58.200 -0.404 0.000 0.927 111 S CB -0.140 62.676 63.200 -0.640 0.000 0.772 111 S HN 0.471 nan 8.310 nan 0.000 0.533 112 F N 0.420 120.402 119.950 0.054 0.000 2.841 112 F HA 0.382 4.910 4.527 0.002 0.000 0.358 112 F C 1.305 177.219 175.800 0.190 0.000 1.261 112 F CA -0.698 57.325 58.000 0.039 0.000 1.233 112 F CB -0.434 38.579 39.000 0.023 0.000 1.008 112 F HN 0.079 nan 8.300 nan 0.000 0.507 113 I N -2.071 118.658 120.570 0.265 0.000 2.185 113 I HA -0.265 3.906 4.170 0.002 0.000 0.246 113 I C 2.559 178.832 176.117 0.259 0.000 1.088 113 I CA 1.429 62.874 61.300 0.241 0.000 1.347 113 I CB -0.394 37.683 38.000 0.128 0.000 1.041 113 I HN 0.192 nan 8.210 nan 0.000 0.415 114 E N 1.771 122.116 120.200 0.241 0.000 2.108 114 E HA -0.320 4.031 4.350 0.002 0.000 0.203 114 E C 2.027 178.837 176.600 0.349 0.000 1.022 114 E CA 2.027 58.578 56.400 0.251 0.000 0.823 114 E CB -0.516 29.330 29.700 0.243 0.000 0.744 114 E HN 0.626 nan 8.360 nan 0.000 0.456 115 F N 1.864 121.999 119.950 0.309 0.000 2.408 115 F HA -0.165 4.363 4.527 0.001 0.000 0.300 115 F C 1.571 177.572 175.800 0.335 0.000 1.090 115 F CA 1.527 59.751 58.000 0.374 0.000 1.427 115 F CB -0.126 39.169 39.000 0.491 0.000 1.070 115 F HN 0.007 nan 8.300 nan 0.000 0.549 116 D N -0.393 120.181 120.400 0.290 0.000 2.158 116 D HA -0.218 4.424 4.640 0.002 0.000 0.197 116 D C 2.497 178.836 176.300 0.064 0.000 0.995 116 D CA 2.139 56.239 54.000 0.166 0.000 0.846 116 D CB -0.854 40.037 40.800 0.152 0.000 0.941 116 D HN 0.412 nan 8.370 nan 0.000 0.456 117 T N -1.191 113.409 114.554 0.077 0.000 2.684 117 T HA -0.247 4.104 4.350 0.002 0.000 0.267 117 T C 1.975 176.671 174.700 -0.008 0.000 1.036 117 T CA 0.971 63.099 62.100 0.047 0.000 1.148 117 T CB -0.943 67.975 68.868 0.082 0.000 0.863 117 T HN 0.152 nan 8.240 nan 0.000 0.436 118 F N 1.943 121.759 119.950 -0.224 0.000 2.134 118 F HA 0.096 4.624 4.527 0.001 0.000 0.299 118 F C 2.064 177.687 175.800 -0.296 0.000 1.097 118 F CA 0.671 58.477 58.000 -0.323 0.000 1.264 118 F CB -0.384 38.235 39.000 -0.635 0.000 1.001 118 F HN 0.102 nan 8.300 nan 0.000 0.479 119 I N 0.096 120.516 120.570 -0.250 0.000 2.163 119 I HA -0.363 3.808 4.170 0.002 0.000 0.243 119 I C 2.414 178.502 176.117 -0.048 0.000 1.085 119 I CA 1.638 62.875 61.300 -0.105 0.000 1.347 119 I CB -0.702 37.331 38.000 0.055 0.000 1.044 119 I HN 0.246 nan 8.210 nan 0.000 0.408 120 Q N 0.849 120.624 119.800 -0.041 0.000 2.030 120 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 120 Q C 2.669 178.633 176.000 -0.060 0.000 0.986 120 Q CA 2.572 58.363 55.803 -0.021 0.000 0.843 120 Q CB -0.435 28.298 28.738 -0.009 0.000 0.904 120 Q HN 0.574 nan 8.270 nan 0.000 0.420 121 K N 0.523 120.846 120.400 -0.127 0.000 2.063 121 K HA -0.162 4.159 4.320 0.002 0.000 0.208 121 K C 2.040 178.534 176.600 -0.177 0.000 1.048 121 K CA 2.061 58.257 56.287 -0.152 0.000 0.928 121 K CB -1.536 30.851 32.500 -0.188 0.000 0.713 121 K HN 0.283 nan 8.250 nan 0.000 0.442 122 T N 0.138 114.506 114.554 -0.309 0.000 2.867 122 T HA -0.071 4.280 4.350 0.002 0.000 0.268 122 T C 2.032 176.860 174.700 0.212 0.000 1.057 122 T CA 1.324 63.336 62.100 -0.147 0.000 1.136 122 T CB -0.085 68.592 68.868 -0.318 0.000 0.874 122 T HN 0.585 nan 8.240 nan 0.000 0.466 123 K N 1.290 121.800 120.400 0.183 0.000 2.009 123 K HA -0.135 4.186 4.320 0.002 0.000 0.210 123 K C 2.264 178.909 176.600 0.075 0.000 1.049 123 K CA 1.327 57.685 56.287 0.119 0.000 0.929 123 K CB -0.064 32.447 32.500 0.018 0.000 0.714 123 K HN 0.197 nan 8.250 nan 0.000 0.440 124 K N 0.618 121.038 120.400 0.034 0.000 2.077 124 K HA -0.195 4.126 4.320 0.002 0.000 0.213 124 K C 2.049 178.668 176.600 0.031 0.000 1.051 124 K CA 1.908 58.204 56.287 0.015 0.000 0.929 124 K CB -0.336 32.160 32.500 -0.006 0.000 0.715 124 K HN 0.230 nan 8.250 nan 0.000 0.451 125 L N -0.454 120.799 121.223 0.050 0.000 2.261 125 L HA -0.206 4.135 4.340 0.002 0.000 0.216 125 L C 1.916 178.724 176.870 -0.104 0.000 1.114 125 L CA 1.255 56.080 54.840 -0.025 0.000 0.777 125 L CB -0.453 41.579 42.059 -0.046 0.000 0.910 125 L HN 0.220 nan 8.230 nan 0.000 0.440 126 Y N -0.585 119.728 120.300 0.021 0.000 2.422 126 Y HA 0.211 4.762 4.550 0.002 0.000 0.291 126 Y C 1.682 177.619 175.900 0.062 0.000 1.144 126 Y CA 0.119 58.255 58.100 0.059 0.000 1.208 126 Y CB -0.237 38.259 38.460 0.060 0.000 1.195 126 Y HN -0.048 nan 8.280 nan 0.000 0.535 127 I N 0.000 120.647 120.570 0.128 0.000 2.984 127 I HA 0.000 4.171 4.170 0.002 0.000 0.288 127 I CA 0.000 61.339 61.300 0.064 0.000 1.566 127 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494