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 1ndj_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTFES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 16 G C 0.000 174.742 174.900 -0.263 0.000 0.946 16 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 17 I N 1.091 121.346 120.570 -0.525 0.000 2.617 17 I HA 0.056 4.254 4.170 0.045 0.000 0.256 17 I C 1.280 177.289 176.117 -0.180 0.000 1.167 17 I CA 0.841 61.883 61.300 -0.429 0.000 1.469 17 I CB -0.235 37.330 38.000 -0.726 0.000 1.098 17 I HN 0.262 nan 8.210 nan 0.000 0.436 18 T N 1.897 116.302 114.554 -0.247 0.000 2.902 18 T HA 0.435 4.812 4.350 0.045 0.000 0.301 18 T C 0.323 174.907 174.700 -0.194 0.000 1.012 18 T CA 0.608 62.574 62.100 -0.223 0.000 1.151 18 T CB 0.685 69.435 68.868 -0.196 0.000 0.946 18 T HN 0.626 nan 8.240 nan 0.000 0.542 19 G N 1.977 110.630 108.800 -0.245 0.000 2.356 19 G HA2 0.338 4.325 3.960 0.045 0.000 0.288 19 G HA3 0.338 4.325 3.960 0.045 0.000 0.288 19 G C -1.050 173.626 174.900 -0.374 0.000 1.302 19 G CA -0.971 43.931 45.100 -0.330 0.000 0.887 19 G HN 0.634 nan 8.290 nan 0.000 0.521 20 T N 0.968 115.271 114.554 -0.418 0.000 2.749 20 T HA 0.611 4.988 4.350 0.045 0.000 0.287 20 T C -1.026 173.375 174.700 -0.498 0.000 0.970 20 T CA 0.180 62.031 62.100 -0.414 0.000 0.980 20 T CB 0.539 69.214 68.868 -0.322 0.000 0.924 20 T HN 0.435 nan 8.240 nan 0.000 0.456 21 W N 1.983 122.970 121.300 -0.522 0.000 2.820 21 W HA 0.685 5.378 4.660 0.054 0.000 0.350 21 W C -1.104 175.173 176.519 -0.403 0.000 1.116 21 W CA -1.034 56.161 57.345 -0.250 0.000 1.146 21 W CB 0.930 30.401 29.460 0.017 0.000 1.433 21 W HN 0.516 nan 8.180 nan 0.000 0.561 22 Y N 1.756 122.377 120.300 0.535 0.000 2.442 22 Y HA 0.304 4.883 4.550 0.049 0.000 0.344 22 Y C 0.468 176.581 175.900 0.354 0.000 0.976 22 Y CA -1.254 57.064 58.100 0.363 0.000 1.040 22 Y CB 1.333 39.903 38.460 0.183 0.000 1.228 22 Y HN 0.424 nan 8.280 nan 0.000 0.451 23 N N 0.557 119.406 118.700 0.249 0.000 2.681 23 N HA 0.080 4.847 4.740 0.045 0.000 0.311 23 N C 0.801 176.320 175.510 0.015 0.000 1.303 23 N CA -0.631 52.309 53.050 -0.184 0.000 0.926 23 N CB 0.217 38.283 38.487 -0.702 0.000 1.136 23 N HN 0.609 nan 8.380 nan 0.000 0.592 24 Q N -0.542 119.244 119.800 -0.023 0.000 2.436 24 Q HA 0.022 4.389 4.340 0.045 0.000 0.209 24 Q C 0.946 176.981 176.000 0.057 0.000 0.965 24 Q CA 1.228 57.056 55.803 0.043 0.000 0.910 24 Q CB -0.537 28.230 28.738 0.048 0.000 0.980 24 Q HN 0.736 nan 8.270 nan 0.000 0.491 25 L N -0.470 120.794 121.223 0.068 0.000 2.585 25 L HA 0.304 4.671 4.340 0.045 0.000 0.226 25 L C 1.136 178.064 176.870 0.097 0.000 1.113 25 L CA 0.417 55.306 54.840 0.081 0.000 0.876 25 L CB 0.085 42.200 42.059 0.094 0.000 1.072 25 L HN 0.413 nan 8.230 nan 0.000 0.468 26 G N -0.326 108.549 108.800 0.125 0.000 2.141 26 G HA2 -0.249 3.738 3.960 0.045 0.000 0.231 26 G HA3 -0.249 3.738 3.960 0.045 0.000 0.231 26 G C 0.261 175.284 174.900 0.205 0.000 0.984 26 G CA 0.178 45.368 45.100 0.151 0.000 0.660 26 G HN 0.264 nan 8.290 nan 0.000 0.525 27 S N 0.281 116.105 115.700 0.206 0.000 2.585 27 S HA 0.575 5.073 4.470 0.045 0.000 0.273 27 S C 0.471 175.119 174.600 0.079 0.000 1.339 27 S CA 0.542 58.840 58.200 0.165 0.000 1.028 27 S CB 1.299 64.675 63.200 0.294 0.000 0.906 27 S HN 0.424 nan 8.310 nan 0.000 0.528 28 T N 3.286 117.755 114.554 -0.142 0.000 2.786 28 T HA 0.422 4.799 4.350 0.045 0.000 0.283 28 T C -1.139 173.256 174.700 -0.508 0.000 0.992 28 T CA -0.288 61.643 62.100 -0.282 0.000 0.954 28 T CB 0.304 69.089 68.868 -0.139 0.000 0.934 28 T HN 0.421 nan 8.240 nan 0.000 0.440 29 F N 5.317 124.875 119.950 -0.654 0.000 2.382 29 F HA 0.596 5.144 4.527 0.035 0.000 0.361 29 F C -1.076 174.460 175.800 -0.440 0.000 1.109 29 F CA -2.097 55.496 58.000 -0.678 0.000 1.031 29 F CB 0.167 38.735 39.000 -0.721 0.000 1.234 29 F HN 0.443 nan 8.300 nan 0.000 0.445 30 I N 7.394 127.723 120.570 -0.403 0.000 2.328 30 I HA 0.420 4.617 4.170 0.045 0.000 0.287 30 I C -0.835 174.960 176.117 -0.536 0.000 1.012 30 I CA -0.826 60.213 61.300 -0.435 0.000 1.195 30 I CB 1.435 39.283 38.000 -0.252 0.000 1.350 30 I HN 0.360 nan 8.210 nan 0.000 0.464 31 V N 5.348 124.855 119.914 -0.678 0.000 3.007 31 V HA 0.550 4.697 4.120 0.045 0.000 0.311 31 V C -0.579 175.262 176.094 -0.422 0.000 1.120 31 V CA -0.080 61.820 62.300 -0.667 0.000 0.980 31 V CB 2.812 33.902 31.823 -1.221 0.000 1.033 31 V HN 0.674 nan 8.190 nan 0.000 0.429 32 T N 5.131 119.497 114.554 -0.314 0.000 2.864 32 T HA 0.626 5.003 4.350 0.045 0.000 0.310 32 T C -0.309 174.276 174.700 -0.191 0.000 1.040 32 T CA 0.118 62.089 62.100 -0.216 0.000 0.977 32 T CB 1.044 69.826 68.868 -0.144 0.000 0.976 32 T HN 1.057 nan 8.240 nan 0.000 0.459 33 A N 3.230 125.909 122.820 -0.235 0.000 2.316 33 A HA 0.692 5.039 4.320 0.045 0.000 0.311 33 A C 0.885 178.457 177.584 -0.020 0.000 1.339 33 A CA -0.582 51.305 52.037 -0.250 0.000 0.960 33 A CB 0.007 18.609 19.000 -0.663 0.000 1.152 33 A HN 0.855 nan 8.150 nan 0.000 0.547 34 G N 0.738 109.619 108.800 0.135 0.000 2.503 34 G HA2 0.462 4.449 3.960 0.045 0.000 0.257 34 G HA3 0.462 4.449 3.960 0.045 0.000 0.257 34 G C 1.059 176.071 174.900 0.186 0.000 1.214 34 G CA 0.093 45.267 45.100 0.122 0.000 0.839 34 G HN 1.234 nan 8.290 nan 0.000 0.559 35 A N 1.193 124.072 122.820 0.099 0.000 2.076 35 A HA -0.088 4.259 4.320 0.045 0.000 0.220 35 A C 1.849 179.446 177.584 0.022 0.000 1.160 35 A CA 2.075 54.158 52.037 0.077 0.000 0.653 35 A CB -0.353 18.671 19.000 0.041 0.000 0.801 35 A HN 0.675 nan 8.150 nan 0.000 0.455 36 D N -2.122 118.286 120.400 0.014 0.000 2.371 36 D HA 0.288 4.955 4.640 0.045 0.000 0.221 36 D C 1.207 177.448 176.300 -0.098 0.000 0.986 36 D CA 0.937 54.919 54.000 -0.029 0.000 0.899 36 D CB -0.307 40.489 40.800 -0.007 0.000 0.902 36 D HN 0.695 nan 8.370 nan 0.000 0.530 37 G N -0.843 107.866 108.800 -0.153 0.000 2.163 37 G HA2 -0.069 3.918 3.960 0.045 0.000 0.213 37 G HA3 -0.069 3.918 3.960 0.045 0.000 0.213 37 G C 0.335 175.192 174.900 -0.073 0.000 0.991 37 G CA -0.163 44.664 45.100 -0.455 0.000 0.653 37 G HN 0.738 nan 8.290 nan 0.000 0.518 38 A N -0.018 122.872 122.820 0.117 0.000 2.340 38 A HA 0.807 5.154 4.320 0.045 0.000 0.268 38 A C -0.292 177.431 177.584 0.230 0.000 1.100 38 A CA -0.103 52.024 52.037 0.150 0.000 0.803 38 A CB 0.967 20.015 19.000 0.080 0.000 1.043 38 A HN 0.843 nan 8.150 nan 0.000 0.488 39 L N 1.889 123.211 121.223 0.165 0.000 2.362 39 L HA 0.715 5.082 4.340 0.045 0.000 0.275 39 L C 0.263 177.147 176.870 0.023 0.000 0.998 39 L CA 0.278 55.161 54.840 0.070 0.000 0.820 39 L CB 1.668 43.791 42.059 0.106 0.000 1.270 39 L HN 0.946 nan 8.230 nan 0.000 0.415 40 T N 0.136 114.661 114.554 -0.049 0.000 2.993 40 T HA 0.946 5.323 4.350 0.045 0.000 0.312 40 T C -0.286 174.347 174.700 -0.112 0.000 1.115 40 T CA -0.135 61.937 62.100 -0.046 0.000 1.027 40 T CB 2.117 70.968 68.868 -0.028 0.000 1.116 40 T HN 0.936 nan 8.240 nan 0.000 0.464 41 G N 1.279 110.026 108.800 -0.087 0.000 2.435 41 G HA2 0.655 4.643 3.960 0.045 0.000 0.228 41 G HA3 0.655 4.643 3.960 0.045 0.000 0.228 41 G C -0.903 173.976 174.900 -0.035 0.000 1.198 41 G CA -0.046 44.986 45.100 -0.113 0.000 0.948 41 G HN 1.609 nan 8.290 nan 0.000 0.487 42 T N -2.311 112.226 114.554 -0.027 0.000 2.909 42 T HA 0.711 5.088 4.350 0.045 0.000 0.299 42 T C -1.722 173.050 174.700 0.121 0.000 1.073 42 T CA -0.539 61.596 62.100 0.058 0.000 0.999 42 T CB 2.383 71.267 68.868 0.026 0.000 1.098 42 T HN 0.841 nan 8.240 nan 0.000 0.477 43 F N 1.157 121.167 119.950 0.099 0.000 2.482 43 F HA 0.634 5.188 4.527 0.044 0.000 0.331 43 F C -0.039 175.940 175.800 0.299 0.000 1.115 43 F CA -0.771 57.322 58.000 0.155 0.000 0.955 43 F CB 1.878 40.922 39.000 0.073 0.000 1.136 43 F HN 0.860 nan 8.300 nan 0.000 0.452 44 E N 3.773 124.042 120.200 0.114 0.000 2.220 44 E HA 0.266 4.643 4.350 0.045 0.000 0.256 44 E C -1.412 175.385 176.600 0.328 0.000 0.881 44 E CA -0.508 56.077 56.400 0.308 0.000 0.766 44 E CB 1.474 31.259 29.700 0.143 0.000 1.187 44 E HN 0.503 nan 8.360 nan 0.000 0.419 45 S N 3.139 119.165 115.700 0.543 0.000 2.474 45 S HA 0.348 4.845 4.470 0.045 0.000 0.276 45 S C 0.898 175.621 174.600 0.205 0.000 1.227 45 S CA 0.210 58.657 58.200 0.412 0.000 1.050 45 S CB 1.021 64.330 63.200 0.182 0.000 0.939 45 S HN 0.649 nan 8.310 nan 0.000 0.490 46 A N 4.644 127.565 122.820 0.170 0.000 2.066 46 A HA 0.265 4.612 4.320 0.045 0.000 0.218 46 A C 0.893 178.507 177.584 0.049 0.000 1.157 46 A CA 1.120 53.219 52.037 0.103 0.000 0.670 46 A CB -0.419 18.645 19.000 0.107 0.000 0.804 46 A HN 1.143 nan 8.150 nan 0.000 0.453 47 V N -5.701 114.223 119.914 0.016 0.000 3.126 47 V HA 0.880 5.027 4.120 0.045 0.000 0.314 47 V C 0.525 176.533 176.094 -0.144 0.000 1.138 47 V CA -0.482 61.790 62.300 -0.048 0.000 1.034 47 V CB 0.634 32.428 31.823 -0.048 0.000 1.075 47 V HN 1.854 nan 8.190 nan 0.000 0.442 48 G N 1.545 110.257 108.800 -0.146 0.000 2.642 48 G HA2 -0.241 3.746 3.960 0.045 0.000 0.231 48 G HA3 -0.241 3.746 3.960 0.045 0.000 0.231 48 G C -0.186 174.594 174.900 -0.200 0.000 1.338 48 G CA 0.316 45.288 45.100 -0.213 0.000 0.883 48 G HN 1.588 nan 8.290 nan 0.000 0.570 49 N N 1.778 120.324 118.700 -0.255 0.000 3.124 49 N HA 0.584 5.351 4.740 0.045 0.000 0.284 49 N C 0.113 175.524 175.510 -0.165 0.000 1.209 49 N CA 1.061 54.009 53.050 -0.171 0.000 1.149 49 N CB -0.544 37.851 38.487 -0.154 0.000 1.434 49 N HN 1.474 nan 8.380 nan 0.000 0.529 50 A N 1.715 124.494 122.820 -0.068 0.000 2.612 50 A HA 0.693 5.040 4.320 0.045 0.000 0.293 50 A C -1.373 176.350 177.584 0.231 0.000 1.075 50 A CA -0.820 51.294 52.037 0.129 0.000 0.680 50 A CB 1.230 20.191 19.000 -0.066 0.000 1.279 50 A HN 0.507 nan 8.150 nan 0.000 0.411 51 E N 0.601 121.035 120.200 0.390 0.000 2.375 51 E HA 0.656 5.033 4.350 0.045 0.000 0.280 51 E C -0.086 176.606 176.600 0.153 0.000 0.972 51 E CA -0.185 56.333 56.400 0.197 0.000 0.782 51 E CB 1.318 31.056 29.700 0.062 0.000 1.229 51 E HN 1.583 nan 8.360 nan 0.000 0.439 52 S N 0.155 115.875 115.700 0.035 0.000 3.160 52 S HA -0.236 4.261 4.470 0.045 0.000 0.634 52 S C -0.277 174.371 174.600 0.081 0.000 2.861 52 S CA 0.913 59.105 58.200 -0.014 0.000 3.097 52 S CB -0.206 62.906 63.200 -0.147 0.000 0.331 52 S HN 0.642 nan 8.310 nan 0.000 1.767 53 R N -0.103 120.413 120.500 0.026 0.000 2.459 53 R HA 0.531 4.899 4.340 0.045 0.000 0.281 53 R C -1.047 175.199 176.300 -0.091 0.000 1.050 53 R CA -0.114 56.037 56.100 0.085 0.000 1.055 53 R CB 0.476 30.809 30.300 0.055 0.000 1.045 53 R HN 0.503 nan 8.270 nan 0.000 0.495 54 Y N -0.213 120.190 120.300 0.173 0.000 2.446 54 Y HA 0.225 4.801 4.550 0.043 0.000 0.345 54 Y C 0.236 176.159 175.900 0.038 0.000 0.984 54 Y CA -1.021 57.135 58.100 0.092 0.000 1.058 54 Y CB 1.738 40.209 38.460 0.018 0.000 1.220 54 Y HN 0.208 nan 8.280 nan 0.000 0.455 55 V N 4.783 124.778 119.914 0.133 0.000 2.763 55 V HA 0.100 4.247 4.120 0.045 0.000 0.306 55 V C -0.218 175.918 176.094 0.071 0.000 1.059 55 V CA 0.128 62.474 62.300 0.076 0.000 1.138 55 V CB 0.263 32.113 31.823 0.045 0.000 0.940 55 V HN 0.564 nan 8.190 nan 0.000 0.489 56 L N 2.898 124.165 121.223 0.074 0.000 2.393 56 L HA 0.987 5.354 4.340 0.045 0.000 0.260 56 L C -0.573 176.352 176.870 0.092 0.000 1.002 56 L CA -0.294 54.608 54.840 0.103 0.000 0.818 56 L CB 2.307 44.459 42.059 0.155 0.000 1.369 56 L HN 0.501 nan 8.230 nan 0.000 0.412 57 T N 0.331 114.967 114.554 0.137 0.000 2.956 57 T HA 0.893 5.270 4.350 0.045 0.000 0.312 57 T C -0.535 174.289 174.700 0.206 0.000 1.151 57 T CA 0.175 62.352 62.100 0.128 0.000 1.024 57 T CB 1.419 70.337 68.868 0.083 0.000 1.140 57 T HN 1.356 nan 8.240 nan 0.000 0.473 58 G N 2.746 111.668 108.800 0.203 0.000 2.619 58 G HA2 0.724 4.711 3.960 0.045 0.000 0.305 58 G HA3 0.724 4.711 3.960 0.045 0.000 0.305 58 G C -1.949 173.078 174.900 0.212 0.000 1.330 58 G CA -0.746 44.510 45.100 0.259 0.000 0.789 58 G HN 0.676 nan 8.290 nan 0.000 0.487 59 R N -1.130 119.508 120.500 0.231 0.000 2.771 59 R HA 0.634 5.001 4.340 0.045 0.000 0.274 59 R C -1.647 174.820 176.300 0.278 0.000 0.987 59 R CA -0.703 55.514 56.100 0.195 0.000 0.908 59 R CB 1.732 32.093 30.300 0.102 0.000 1.213 59 R HN 0.880 nan 8.270 nan 0.000 0.468 60 Y N -2.236 118.106 120.300 0.071 0.000 2.571 60 Y HA 0.384 4.960 4.550 0.043 0.000 0.341 60 Y C -0.822 175.110 175.900 0.054 0.000 1.076 60 Y CA -1.450 56.692 58.100 0.071 0.000 1.029 60 Y CB 1.205 39.695 38.460 0.050 0.000 1.308 60 Y HN 0.416 nan 8.280 nan 0.000 0.461 61 D N 1.945 122.366 120.400 0.035 0.000 2.349 61 D HA 0.079 4.746 4.640 0.045 0.000 0.266 61 D C 0.884 177.105 176.300 -0.132 0.000 1.293 61 D CA 0.834 54.800 54.000 -0.056 0.000 0.926 61 D CB 0.959 41.799 40.800 0.068 0.000 1.090 61 D HN 0.698 nan 8.370 nan 0.000 0.502 62 S N 2.405 117.900 115.700 -0.343 0.000 2.562 62 S HA 0.127 4.624 4.470 0.045 0.000 0.221 62 S C 0.905 175.487 174.600 -0.031 0.000 0.975 62 S CA 0.008 58.058 58.200 -0.251 0.000 0.918 62 S CB 0.379 63.382 63.200 -0.328 0.000 0.772 62 S HN 0.446 nan 8.310 nan 0.000 0.531 63 A N 2.698 125.510 122.820 -0.014 0.000 3.159 63 A HA 0.594 4.941 4.320 0.045 0.000 0.330 63 A C -2.652 174.960 177.584 0.047 0.000 1.032 63 A CA -1.462 50.590 52.037 0.025 0.000 0.841 63 A CB 0.267 19.271 19.000 0.007 0.000 1.093 63 A HN 0.325 nan 8.150 nan 0.000 0.478 64 P HA 0.326 nan 4.420 nan 0.000 0.270 64 P C 0.467 177.810 177.300 0.071 0.000 1.223 64 P CA 0.093 63.249 63.100 0.094 0.000 0.785 64 P CB 0.730 32.514 31.700 0.140 0.000 0.923 65 A N 1.586 124.444 122.820 0.064 0.000 2.492 65 A HA 0.230 4.577 4.320 0.045 0.000 0.236 65 A C 1.481 179.096 177.584 0.053 0.000 1.078 65 A CA 0.752 52.819 52.037 0.050 0.000 0.773 65 A CB -0.556 18.471 19.000 0.044 0.000 1.023 65 A HN 0.701 nan 8.150 nan 0.000 0.504 66 T N -2.391 112.189 114.554 0.043 0.000 3.015 66 T HA 0.002 4.379 4.350 0.045 0.000 0.250 66 T C 1.067 175.788 174.700 0.035 0.000 1.057 66 T CA 1.069 63.194 62.100 0.042 0.000 1.066 66 T CB -0.347 68.543 68.868 0.037 0.000 0.959 66 T HN 0.753 nan 8.240 nan 0.000 0.488 67 D N 1.745 122.163 120.400 0.031 0.000 2.311 67 D HA 0.116 4.783 4.640 0.045 0.000 0.212 67 D C 1.669 177.983 176.300 0.024 0.000 0.972 67 D CA 1.612 55.627 54.000 0.025 0.000 0.887 67 D CB -0.702 40.112 40.800 0.023 0.000 0.915 67 D HN 0.633 nan 8.370 nan 0.000 0.497 68 G N -1.602 107.214 108.800 0.028 0.000 2.672 68 G HA2 -0.157 3.830 3.960 0.045 0.000 0.197 68 G HA3 -0.157 3.830 3.960 0.045 0.000 0.197 68 G C 0.266 175.180 174.900 0.023 0.000 0.995 68 G CA 0.021 45.135 45.100 0.023 0.000 0.754 68 G HN 0.298 nan 8.290 nan 0.000 0.505 69 S N 0.796 116.515 115.700 0.032 0.000 2.573 69 S HA 0.502 4.999 4.470 0.045 0.000 0.277 69 S C 1.228 175.855 174.600 0.044 0.000 1.346 69 S CA 0.483 58.705 58.200 0.037 0.000 1.034 69 S CB 0.822 64.048 63.200 0.044 0.000 0.879 69 S HN 1.092 nan 8.310 nan 0.000 0.528 70 G N 1.206 110.034 108.800 0.045 0.000 2.621 70 G HA2 0.400 4.387 3.960 0.045 0.000 0.271 70 G HA3 0.400 4.387 3.960 0.045 0.000 0.271 70 G C -0.687 174.286 174.900 0.122 0.000 1.236 70 G CA -0.481 44.653 45.100 0.057 0.000 0.958 70 G HN 0.604 nan 8.290 nan 0.000 0.512 71 T N 0.747 115.423 114.554 0.203 0.000 2.756 71 T HA 0.563 4.940 4.350 0.045 0.000 0.290 71 T C 0.564 175.408 174.700 0.240 0.000 0.985 71 T CA -0.040 62.212 62.100 0.253 0.000 0.955 71 T CB 1.175 70.273 68.868 0.383 0.000 0.930 71 T HN 0.822 nan 8.240 nan 0.000 0.451 72 A N 4.214 127.145 122.820 0.184 0.000 2.462 72 A HA 0.706 5.053 4.320 0.045 0.000 0.243 72 A C 0.130 177.841 177.584 0.212 0.000 1.076 72 A CA -0.360 51.777 52.037 0.167 0.000 0.773 72 A CB -0.158 18.912 19.000 0.117 0.000 1.010 72 A HN 1.000 nan 8.150 nan 0.000 0.493 73 L N -0.686 120.667 121.223 0.217 0.000 2.720 73 L HA 0.999 5.366 4.340 0.045 0.000 0.261 73 L C -0.317 176.698 176.870 0.242 0.000 1.046 73 L CA -0.500 54.503 54.840 0.272 0.000 0.886 73 L CB 1.747 44.002 42.059 0.327 0.000 1.493 73 L HN 1.116 nan 8.230 nan 0.000 0.407 74 G N -0.302 108.674 108.800 0.294 0.000 2.677 74 G HA2 0.690 4.677 3.960 0.045 0.000 0.291 74 G HA3 0.690 4.677 3.960 0.045 0.000 0.291 74 G C -2.520 172.615 174.900 0.393 0.000 1.435 74 G CA -0.210 45.015 45.100 0.207 0.000 0.826 74 G HN 1.384 nan 8.290 nan 0.000 0.491 75 W N -0.616 120.752 121.300 0.113 0.000 3.153 75 W HA 0.757 5.427 4.660 0.016 0.000 0.316 75 W C -1.264 175.339 176.519 0.139 0.000 1.255 75 W CA -1.163 56.234 57.345 0.087 0.000 1.192 75 W CB 0.875 30.352 29.460 0.027 0.000 1.400 75 W HN 0.622 nan 8.180 nan 0.000 0.568 76 T N 1.905 116.627 114.554 0.280 0.000 2.876 76 T HA 0.649 5.027 4.350 0.045 0.000 0.289 76 T C -1.405 173.373 174.700 0.130 0.000 1.014 76 T CA -0.675 61.502 62.100 0.129 0.000 0.986 76 T CB 1.929 70.822 68.868 0.043 0.000 1.021 76 T HN 0.458 nan 8.240 nan 0.000 0.458 77 V N 1.994 121.888 119.914 -0.033 0.000 2.487 77 V HA 0.753 4.900 4.120 0.045 0.000 0.298 77 V C -0.113 175.639 176.094 -0.570 0.000 1.028 77 V CA -0.968 61.109 62.300 -0.371 0.000 0.860 77 V CB 1.580 32.913 31.823 -0.816 0.000 0.991 77 V HN 1.101 nan 8.190 nan 0.000 0.427 78 A N 3.987 126.563 122.820 -0.407 0.000 2.260 78 A HA 0.551 4.898 4.320 0.045 0.000 0.314 78 A C -0.549 176.852 177.584 -0.304 0.000 1.257 78 A CA -0.469 51.401 52.037 -0.279 0.000 0.871 78 A CB 0.159 19.117 19.000 -0.070 0.000 1.166 78 A HN 0.940 nan 8.150 nan 0.000 0.522 79 W N 2.736 123.981 121.300 -0.091 0.000 1.830 79 W HA 0.280 4.973 4.660 0.054 0.000 0.461 79 W C 0.838 177.396 176.519 0.065 0.000 0.613 79 W CA 0.103 57.288 57.345 -0.268 0.000 2.422 79 W CB 0.048 29.275 29.460 -0.387 0.000 1.059 79 W HN 0.606 nan 8.180 nan 0.000 0.479 80 K N 2.553 123.179 120.400 0.378 0.000 2.324 80 K HA 0.325 4.672 4.320 0.045 0.000 0.253 80 K C -0.220 176.589 176.600 0.348 0.000 0.932 80 K CA -0.553 55.952 56.287 0.364 0.000 0.799 80 K CB 0.920 33.527 32.500 0.179 0.000 1.154 80 K HN 0.133 nan 8.250 nan 0.000 0.425 81 N N 1.137 119.947 118.700 0.184 0.000 3.316 81 N HA 0.098 4.865 4.740 0.045 0.000 0.300 81 N C -0.319 175.122 175.510 -0.115 0.000 1.567 81 N CA -0.769 52.248 53.050 -0.055 0.000 0.821 81 N CB -0.047 38.248 38.487 -0.320 0.000 1.748 81 N HN 0.625 nan 8.380 nan 0.000 0.603 82 N N -1.500 117.011 118.700 -0.316 0.000 2.443 82 N HA -0.077 4.690 4.740 0.045 0.000 0.184 82 N C 0.086 175.289 175.510 -0.511 0.000 1.037 82 N CA 1.170 53.926 53.050 -0.489 0.000 0.896 82 N CB -0.222 37.799 38.487 -0.776 0.000 0.959 82 N HN 0.415 nan 8.380 nan 0.000 0.442 83 Y N -0.715 119.570 120.300 -0.024 0.000 2.483 83 Y HA 0.362 4.939 4.550 0.044 0.000 0.258 83 Y C 0.869 176.786 175.900 0.029 0.000 1.083 83 Y CA -0.371 57.728 58.100 -0.001 0.000 1.283 83 Y CB 0.675 39.129 38.460 -0.010 0.000 1.178 83 Y HN -0.134 nan 8.280 nan 0.000 0.515 84 R N 0.416 121.025 120.500 0.182 0.000 2.753 84 R HA 0.253 4.620 4.340 0.045 0.000 0.272 84 R C -2.338 174.065 176.300 0.173 0.000 1.034 84 R CA -0.599 55.598 56.100 0.163 0.000 0.869 84 R CB 1.292 31.715 30.300 0.204 0.000 1.264 84 R HN 0.028 nan 8.270 nan 0.000 0.481 85 N N 1.075 119.803 118.700 0.048 0.000 2.519 85 N HA 0.381 5.148 4.740 0.045 0.000 0.286 85 N C -0.487 174.872 175.510 -0.252 0.000 1.079 85 N CA 0.143 53.148 53.050 -0.076 0.000 0.878 85 N CB 2.150 40.507 38.487 -0.217 0.000 1.375 85 N HN 0.665 nan 8.380 nan 0.000 0.514 86 A N 2.175 124.942 122.820 -0.088 0.000 2.251 86 A HA 0.091 4.438 4.320 0.045 0.000 0.209 86 A C -0.021 177.527 177.584 -0.061 0.000 1.187 86 A CA 0.234 52.211 52.037 -0.100 0.000 0.823 86 A CB -0.541 18.419 19.000 -0.067 0.000 0.846 86 A HN 0.799 nan 8.150 nan 0.000 0.486 87 H N 0.401 119.523 119.070 0.087 0.000 2.591 87 H HA -0.141 4.441 4.556 0.044 0.000 0.325 87 H C 0.161 175.524 175.328 0.058 0.000 1.096 87 H CA 0.887 56.973 56.048 0.064 0.000 1.108 87 H CB -2.069 27.715 29.762 0.037 0.000 1.590 87 H HN 0.876 nan 8.280 nan 0.000 0.399 88 S N -1.659 114.152 115.700 0.186 0.000 2.615 88 S HA 0.902 5.399 4.470 0.045 0.000 0.268 88 S C -0.961 173.793 174.600 0.256 0.000 1.146 88 S CA -0.468 57.836 58.200 0.173 0.000 0.818 88 S CB 2.794 66.062 63.200 0.114 0.000 1.111 88 S HN 1.125 nan 8.310 nan 0.000 0.465 89 A N 0.564 123.496 122.820 0.186 0.000 2.574 89 A HA 0.824 5.171 4.320 0.045 0.000 0.297 89 A C -0.669 176.937 177.584 0.035 0.000 1.062 89 A CA -0.675 51.408 52.037 0.075 0.000 0.686 89 A CB 1.621 20.596 19.000 -0.042 0.000 1.285 89 A HN 0.897 nan 8.150 nan 0.000 0.403 90 T N 1.981 116.507 114.554 -0.048 0.000 2.855 90 T HA 0.713 5.090 4.350 0.045 0.000 0.281 90 T C -0.018 174.446 174.700 -0.394 0.000 1.007 90 T CA 0.056 61.958 62.100 -0.331 0.000 1.009 90 T CB 1.306 69.710 68.868 -0.773 0.000 0.983 90 T HN 1.053 nan 8.240 nan 0.000 0.455 91 T N 0.418 114.735 114.554 -0.396 0.000 2.807 91 T HA 0.582 4.959 4.350 0.045 0.000 0.279 91 T C -0.841 173.596 174.700 -0.437 0.000 0.993 91 T CA -0.888 61.035 62.100 -0.295 0.000 0.970 91 T CB 1.005 69.782 68.868 -0.151 0.000 0.950 91 T HN 0.542 nan 8.240 nan 0.000 0.441 92 W N 1.887 122.785 121.300 -0.669 0.000 2.429 92 W HA 0.552 5.228 4.660 0.028 0.000 0.314 92 W C 0.145 176.307 176.519 -0.595 0.000 1.062 92 W CA -0.900 56.011 57.345 -0.723 0.000 1.211 92 W CB 2.037 30.648 29.460 -1.416 0.000 1.305 92 W HN 0.662 nan 8.180 nan 0.000 0.476 93 S N 2.113 117.763 115.700 -0.084 0.000 2.478 93 S HA 0.855 5.352 4.470 0.045 0.000 0.312 93 S C -0.105 174.527 174.600 0.053 0.000 1.094 93 S CA -0.150 58.038 58.200 -0.019 0.000 1.081 93 S CB 1.170 64.362 63.200 -0.014 0.000 1.007 93 S HN 0.713 nan 8.310 nan 0.000 0.475 94 G N 2.612 111.473 108.800 0.102 0.000 2.561 94 G HA2 0.566 4.553 3.960 0.045 0.000 0.310 94 G HA3 0.566 4.553 3.960 0.045 0.000 0.310 94 G C -1.999 172.998 174.900 0.162 0.000 1.292 94 G CA -0.733 44.455 45.100 0.147 0.000 0.811 94 G HN 0.815 nan 8.290 nan 0.000 0.482 95 Q N -1.153 118.748 119.800 0.169 0.000 2.397 95 Q HA 0.633 5.000 4.340 0.045 0.000 0.275 95 Q C -1.849 174.272 176.000 0.203 0.000 1.090 95 Q CA -1.052 54.855 55.803 0.173 0.000 0.809 95 Q CB 2.685 31.496 28.738 0.123 0.000 1.362 95 Q HN 0.725 nan 8.270 nan 0.000 0.431 96 Y N 1.954 122.308 120.300 0.090 0.000 2.313 96 Y HA 0.539 5.116 4.550 0.045 0.000 0.332 96 Y C -1.421 174.538 175.900 0.098 0.000 1.071 96 Y CA -0.649 57.489 58.100 0.063 0.000 1.169 96 Y CB 1.395 39.874 38.460 0.032 0.000 1.192 96 Y HN 0.467 nan 8.280 nan 0.000 0.487 97 V N 6.640 126.281 119.914 -0.455 0.000 2.409 97 V HA 0.755 4.903 4.120 0.045 0.000 0.291 97 V C 0.409 176.112 176.094 -0.653 0.000 1.020 97 V CA -0.169 61.861 62.300 -0.450 0.000 0.848 97 V CB 0.571 32.314 31.823 -0.134 0.000 0.990 97 V HN 1.081 nan 8.190 nan 0.000 0.430 98 G N 1.887 110.286 108.800 -0.668 0.000 3.008 98 G HA2 0.813 4.800 3.960 0.045 0.000 0.181 98 G HA3 0.813 4.800 3.960 0.045 0.000 0.181 98 G C 0.565 175.420 174.900 -0.076 0.000 1.309 98 G CA 0.102 44.997 45.100 -0.342 0.000 1.009 98 G HN 1.561 nan 8.290 nan 0.000 0.584 99 G N -0.686 108.127 108.800 0.022 0.000 2.972 99 G HA2 0.112 4.099 3.960 0.045 0.000 0.265 99 G HA3 0.112 4.099 3.960 0.045 0.000 0.265 99 G C 1.501 176.421 174.900 0.034 0.000 1.506 99 G CA 1.791 46.910 45.100 0.031 0.000 1.016 99 G HN 1.876 nan 8.290 nan 0.000 0.563 100 A N 0.642 123.477 122.820 0.024 0.000 2.037 100 A HA 0.324 4.671 4.320 0.045 0.000 0.200 100 A C 1.147 178.752 177.584 0.035 0.000 1.230 100 A CA 2.093 54.146 52.037 0.026 0.000 0.695 100 A CB -0.620 18.393 19.000 0.023 0.000 0.883 100 A HN 0.787 nan 8.150 nan 0.000 0.502 101 E N 0.457 120.683 120.200 0.044 0.000 1.993 101 E HA 0.481 4.858 4.350 0.045 0.000 0.271 101 E C -0.389 176.273 176.600 0.103 0.000 1.008 101 E CA -0.473 55.966 56.400 0.065 0.000 0.814 101 E CB 0.697 30.438 29.700 0.068 0.000 1.098 101 E HN 0.623 nan 8.360 nan 0.000 0.407 102 A N 4.271 127.169 122.820 0.130 0.000 2.531 102 A HA 0.155 4.502 4.320 0.045 0.000 0.236 102 A C 0.246 178.084 177.584 0.423 0.000 1.062 102 A CA 0.431 52.608 52.037 0.233 0.000 0.760 102 A CB 0.366 19.595 19.000 0.382 0.000 0.995 102 A HN 0.667 nan 8.150 nan 0.000 0.501 103 R N 1.247 121.967 120.500 0.366 0.000 2.725 103 R HA 0.665 5.032 4.340 0.045 0.000 0.277 103 R C -1.625 174.824 176.300 0.248 0.000 0.987 103 R CA -0.628 55.709 56.100 0.395 0.000 0.901 103 R CB 1.362 31.794 30.300 0.221 0.000 1.207 103 R HN 0.688 nan 8.270 nan 0.000 0.463 104 I N 3.701 124.380 120.570 0.181 0.000 2.382 104 I HA 0.318 4.515 4.170 0.045 0.000 0.285 104 I C -0.767 175.540 176.117 0.317 0.000 1.007 104 I CA -0.985 60.390 61.300 0.126 0.000 1.142 104 I CB 1.716 39.616 38.000 -0.167 0.000 1.289 104 I HN 0.428 nan 8.210 nan 0.000 0.453 105 N N 5.189 124.042 118.700 0.254 0.000 2.425 105 N HA 0.451 5.218 4.740 0.045 0.000 0.268 105 N C -0.293 175.376 175.510 0.266 0.000 0.991 105 N CA -0.226 52.975 53.050 0.251 0.000 0.931 105 N CB 2.113 40.697 38.487 0.161 0.000 1.130 105 N HN 0.649 nan 8.380 nan 0.000 0.493 106 T N -1.115 113.637 114.554 0.330 0.000 2.901 106 T HA 0.477 4.854 4.350 0.045 0.000 0.293 106 T C -0.551 174.296 174.700 0.244 0.000 1.084 106 T CA -0.883 61.402 62.100 0.308 0.000 1.008 106 T CB 2.258 71.402 68.868 0.460 0.000 1.170 106 T HN 0.214 nan 8.240 nan 0.000 0.509 107 Q N 0.756 120.638 119.800 0.138 0.000 2.348 107 Q HA 0.515 4.882 4.340 0.045 0.000 0.271 107 Q C -1.203 174.783 176.000 -0.023 0.000 1.067 107 Q CA -0.888 54.913 55.803 -0.005 0.000 0.839 107 Q CB 2.616 31.316 28.738 -0.064 0.000 1.354 107 Q HN 0.871 nan 8.270 nan 0.000 0.447 108 W N 1.681 122.854 121.300 -0.212 0.000 3.107 108 W HA 0.683 5.366 4.660 0.037 0.000 0.331 108 W C -2.180 174.122 176.519 -0.362 0.000 1.204 108 W CA -0.981 56.089 57.345 -0.457 0.000 1.184 108 W CB 0.727 29.623 29.460 -0.941 0.000 1.421 108 W HN 0.416 nan 8.180 nan 0.000 0.544 109 L N 3.902 125.140 121.223 0.025 0.000 2.356 109 L HA 0.440 4.807 4.340 0.045 0.000 0.277 109 L C -0.803 176.089 176.870 0.036 0.000 0.996 109 L CA -1.009 53.850 54.840 0.032 0.000 0.822 109 L CB 1.820 43.845 42.059 -0.056 0.000 1.256 109 L HN 0.322 nan 8.230 nan 0.000 0.413 110 L N 3.086 124.382 121.223 0.122 0.000 2.295 110 L HA 0.552 4.919 4.340 0.045 0.000 0.281 110 L C -0.422 176.446 176.870 -0.004 0.000 1.018 110 L CA 0.288 55.127 54.840 -0.002 0.000 0.841 110 L CB 1.436 43.457 42.059 -0.062 0.000 1.218 110 L HN 0.475 nan 8.230 nan 0.000 0.424 111 T N 3.159 117.704 114.554 -0.015 0.000 2.767 111 T HA 0.501 4.878 4.350 0.045 0.000 0.284 111 T C -0.018 174.680 174.700 -0.003 0.000 0.973 111 T CA -0.341 61.748 62.100 -0.017 0.000 0.996 111 T CB 0.947 69.804 68.868 -0.019 0.000 0.927 111 T HN 0.647 nan 8.240 nan 0.000 0.456 112 S N 2.035 117.722 115.700 -0.021 0.000 2.508 112 S HA 0.577 5.075 4.470 0.045 0.000 0.284 112 S C 0.934 175.529 174.600 -0.008 0.000 1.192 112 S CA -0.914 57.282 58.200 -0.006 0.000 1.070 112 S CB 1.244 64.424 63.200 -0.032 0.000 1.004 112 S HN 0.918 nan 8.310 nan 0.000 0.493 113 G N 2.232 111.044 108.800 0.021 0.000 2.353 113 G HA2 0.414 4.402 3.960 0.045 0.000 0.239 113 G HA3 0.414 4.402 3.960 0.045 0.000 0.239 113 G C 0.109 174.999 174.900 -0.017 0.000 1.295 113 G CA 0.005 45.106 45.100 0.002 0.000 0.884 113 G HN 0.788 nan 8.290 nan 0.000 0.537 114 T N -1.666 112.869 114.554 -0.031 0.000 2.802 114 T HA 0.635 5.012 4.350 0.045 0.000 0.311 114 T C 0.174 174.858 174.700 -0.028 0.000 1.405 114 T CA -0.184 61.892 62.100 -0.041 0.000 1.016 114 T CB 1.238 70.063 68.868 -0.072 0.000 1.352 114 T HN 1.030 nan 8.240 nan 0.000 0.498 115 T N -0.959 113.582 114.554 -0.021 0.000 2.856 115 T HA 0.288 4.666 4.350 0.045 0.000 0.306 115 T C 1.101 175.806 174.700 0.009 0.000 1.062 115 T CA -0.013 62.084 62.100 -0.004 0.000 1.083 115 T CB 0.795 69.666 68.868 0.006 0.000 0.984 115 T HN 0.843 nan 8.240 nan 0.000 0.542 116 E N 1.153 121.365 120.200 0.019 0.000 2.153 116 E HA -0.037 4.340 4.350 0.045 0.000 0.194 116 E C 2.250 178.891 176.600 0.068 0.000 0.988 116 E CA 1.182 57.602 56.400 0.034 0.000 0.811 116 E CB -0.619 29.099 29.700 0.030 0.000 0.746 116 E HN 0.843 nan 8.360 nan 0.000 0.466 117 A N 0.364 123.231 122.820 0.077 0.000 2.119 117 A HA -0.069 4.278 4.320 0.045 0.000 0.217 117 A C 1.430 179.145 177.584 0.219 0.000 1.153 117 A CA 0.986 53.103 52.037 0.134 0.000 0.692 117 A CB -0.072 18.991 19.000 0.104 0.000 0.799 117 A HN 0.161 nan 8.150 nan 0.000 0.458 118 N N -0.443 118.313 118.700 0.094 0.000 2.236 118 N HA 0.229 4.996 4.740 0.045 0.000 0.196 118 N C 1.411 176.793 175.510 -0.213 0.000 1.114 118 N CA 0.753 53.773 53.050 -0.049 0.000 0.859 118 N CB 0.156 38.591 38.487 -0.087 0.000 0.982 118 N HN 0.394 nan 8.380 nan 0.000 0.493 119 A N 1.265 124.064 122.820 -0.035 0.000 1.972 119 A HA -0.129 4.218 4.320 0.045 0.000 0.219 119 A C 1.890 179.456 177.584 -0.029 0.000 1.169 119 A CA 0.952 52.970 52.037 -0.031 0.000 0.635 119 A CB -0.936 18.085 19.000 0.037 0.000 0.810 119 A HN 0.624 nan 8.150 nan 0.000 0.446 120 W N 1.264 122.559 121.300 -0.008 0.000 2.387 120 W HA -0.125 4.562 4.660 0.046 0.000 0.272 120 W C 0.640 177.153 176.519 -0.011 0.000 1.224 120 W CA 1.231 58.570 57.345 -0.010 0.000 1.210 120 W CB -0.534 28.919 29.460 -0.010 0.000 1.125 120 W HN 0.500 nan 8.180 nan 0.000 0.572 121 K N 1.210 121.024 120.400 -0.976 0.000 2.699 121 K HA 0.274 4.621 4.320 0.045 0.000 0.210 121 K C 1.252 177.574 176.600 -0.462 0.000 1.076 121 K CA 0.533 56.259 56.287 -0.935 0.000 1.109 121 K CB 0.051 31.628 32.500 -1.537 0.000 0.862 121 K HN -0.028 nan 8.250 nan 0.000 0.470 122 S N -0.370 115.165 115.700 -0.275 0.000 2.446 122 S HA -0.021 4.476 4.470 0.045 0.000 0.225 122 S C 0.616 175.149 174.600 -0.112 0.000 1.016 122 S CA 0.059 58.161 58.200 -0.163 0.000 0.943 122 S CB -0.225 62.914 63.200 -0.102 0.000 0.786 122 S HN 0.228 nan 8.310 nan 0.000 0.508 123 T N 2.762 117.257 114.554 -0.099 0.000 2.791 123 T HA 0.609 4.986 4.350 0.045 0.000 0.288 123 T C -0.503 174.167 174.700 -0.050 0.000 0.999 123 T CA -0.622 61.444 62.100 -0.058 0.000 0.952 123 T CB 1.455 70.296 68.868 -0.045 0.000 0.938 123 T HN 0.173 nan 8.240 nan 0.000 0.444 124 L N 2.832 124.051 121.223 -0.007 0.000 2.379 124 L HA 0.766 5.134 4.340 0.045 0.000 0.269 124 L C -0.034 176.809 176.870 -0.044 0.000 1.084 124 L CA -0.987 53.863 54.840 0.017 0.000 0.802 124 L CB 1.420 43.563 42.059 0.140 0.000 1.175 124 L HN 0.359 nan 8.230 nan 0.000 0.448 125 V N 1.431 121.183 119.914 -0.270 0.000 2.735 125 V HA 0.979 5.126 4.120 0.045 0.000 0.310 125 V C -0.200 175.254 176.094 -1.067 0.000 1.061 125 V CA 0.169 62.124 62.300 -0.575 0.000 0.913 125 V CB 1.731 33.353 31.823 -0.336 0.000 1.005 125 V HN 0.870 nan 8.190 nan 0.000 0.428 126 G N 4.047 111.757 108.800 -1.817 0.000 2.634 126 G HA2 0.664 4.651 3.960 0.045 0.000 0.309 126 G HA3 0.664 4.651 3.960 0.045 0.000 0.309 126 G C -1.672 172.459 174.900 -1.281 0.000 1.299 126 G CA -0.281 43.837 45.100 -1.638 0.000 0.798 126 G HN 1.485 nan 8.290 nan 0.000 0.490 127 H N -1.147 117.562 119.070 -0.601 0.000 2.759 127 H HA 0.740 5.322 4.556 0.043 0.000 0.354 127 H C -1.911 173.541 175.328 0.207 0.000 1.074 127 H CA -0.990 54.963 56.048 -0.159 0.000 1.226 127 H CB 2.294 31.996 29.762 -0.101 0.000 1.648 127 H HN 0.248 nan 8.280 nan 0.000 0.529 128 D N 2.536 123.205 120.400 0.449 0.000 2.362 128 D HA 0.368 5.035 4.640 0.045 0.000 0.247 128 D C -0.462 175.932 176.300 0.158 0.000 1.050 128 D CA -0.518 53.648 54.000 0.277 0.000 0.839 128 D CB 2.203 43.170 40.800 0.277 0.000 1.283 128 D HN 0.640 nan 8.370 nan 0.000 0.477 129 T N 1.518 116.069 114.554 -0.004 0.000 2.797 129 T HA 0.566 4.943 4.350 0.045 0.000 0.279 129 T C -0.435 174.220 174.700 -0.075 0.000 0.991 129 T CA -0.499 61.649 62.100 0.080 0.000 0.979 129 T CB 0.537 69.493 68.868 0.146 0.000 0.943 129 T HN 0.087 nan 8.240 nan 0.000 0.444 130 F N 1.873 121.992 119.950 0.283 0.000 2.532 130 F HA 0.687 5.245 4.527 0.051 0.000 0.321 130 F C 0.962 177.090 175.800 0.548 0.000 1.089 130 F CA -0.624 57.597 58.000 0.369 0.000 0.926 130 F CB 2.366 41.515 39.000 0.248 0.000 1.168 130 F HN 0.696 nan 8.300 nan 0.000 0.459 131 T N -0.946 114.094 114.554 0.810 0.000 2.696 131 T HA 0.666 5.043 4.350 0.045 0.000 0.291 131 T C -0.864 174.102 174.700 0.443 0.000 1.095 131 T CA -1.126 61.388 62.100 0.691 0.000 1.026 131 T CB 2.093 71.180 68.868 0.366 0.000 1.390 131 T HN 0.434 nan 8.240 nan 0.000 0.513 132 K N 0.000 120.434 120.400 0.056 0.000 2.780 132 K HA 0.000 4.347 4.320 0.045 0.000 0.191 132 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 132 K CB 0.000 32.265 32.500 -0.392 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543