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 2j1k_1_Z DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHL 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.617 174.600 0.029 0.000 1.055 19 S CA 0.000 58.211 58.200 0.018 0.000 1.107 19 S CB 0.000 63.209 63.200 0.015 0.000 0.593 20 L N 3.036 124.275 121.223 0.027 0.000 2.513 20 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 20 L C -0.382 176.512 176.870 0.040 0.000 1.187 20 L CA 0.846 55.713 54.840 0.044 0.000 0.895 20 L CB 0.608 42.676 42.059 0.015 0.000 1.147 20 L HN 0.879 nan 8.230 nan 0.000 0.483 21 S N 5.246 120.991 115.700 0.075 0.000 2.569 21 S HA 0.631 5.101 4.470 -0.000 0.000 0.280 21 S C -0.646 174.016 174.600 0.104 0.000 1.111 21 S CA -0.609 57.629 58.200 0.063 0.000 0.887 21 S CB 1.964 65.193 63.200 0.050 0.000 1.095 21 S HN 0.474 nan 8.310 nan 0.000 0.476 22 I N 1.576 122.190 120.570 0.072 0.000 2.562 22 I HA 0.337 4.507 4.170 -0.000 0.000 0.301 22 I C -0.011 176.142 176.117 0.060 0.000 1.003 22 I CA -0.592 60.761 61.300 0.088 0.000 1.127 22 I CB 2.010 40.039 38.000 0.048 0.000 1.304 22 I HN 0.474 nan 8.210 nan 0.000 0.446 23 T N 2.738 117.331 114.554 0.065 0.000 2.814 23 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 23 T C 0.099 174.825 174.700 0.044 0.000 0.956 23 T CA -0.037 62.092 62.100 0.048 0.000 1.123 23 T CB 0.254 69.151 68.868 0.048 0.000 0.902 23 T HN 0.949 nan 8.240 nan 0.000 0.528 24 T N 2.004 116.579 114.554 0.036 0.000 3.102 24 T HA -0.078 4.271 4.350 -0.000 0.000 0.447 24 T C -1.942 172.776 174.700 0.031 0.000 0.772 24 T CA -0.379 61.741 62.100 0.033 0.000 2.328 24 T CB -1.742 67.148 68.868 0.038 0.000 1.672 24 T HN 0.470 nan 8.240 nan 0.000 0.625 25 P HA 0.084 nan 4.420 nan 0.000 0.226 25 P C 0.448 177.761 177.300 0.022 0.000 1.146 25 P CA 1.484 64.592 63.100 0.013 0.000 0.773 25 P CB 0.219 31.924 31.700 0.008 0.000 0.772 26 E N -0.351 119.872 120.200 0.039 0.000 2.354 26 E HA 0.257 4.607 4.350 -0.000 0.000 0.283 26 E C -1.328 175.313 176.600 0.069 0.000 0.938 26 E CA -0.715 55.725 56.400 0.066 0.000 0.777 26 E CB 1.446 31.193 29.700 0.078 0.000 1.222 26 E HN 0.020 nan 8.360 nan 0.000 0.423 27 E N 3.709 123.966 120.200 0.094 0.000 2.430 27 E HA 0.495 4.845 4.350 -0.000 0.000 0.279 27 E C -1.283 175.381 176.600 0.107 0.000 1.003 27 E CA -1.022 55.425 56.400 0.078 0.000 0.801 27 E CB 1.704 31.439 29.700 0.058 0.000 1.313 27 E HN 0.319 nan 8.360 nan 0.000 0.459 28 M N 2.016 121.661 119.600 0.074 0.000 2.243 28 M HA 0.489 4.969 4.480 -0.000 0.000 0.324 28 M C -0.989 175.343 176.300 0.052 0.000 1.031 28 M CA -0.330 55.018 55.300 0.080 0.000 0.949 28 M CB 1.726 34.350 32.600 0.041 0.000 1.615 28 M HN 0.412 nan 8.290 nan 0.000 0.430 29 I N 2.260 122.859 120.570 0.048 0.000 2.498 29 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 29 I C -0.647 175.476 176.117 0.009 0.000 1.032 29 I CA -0.720 60.591 61.300 0.018 0.000 1.073 29 I CB 2.021 40.016 38.000 -0.008 0.000 1.251 29 I HN 0.650 nan 8.210 nan 0.000 0.426 30 E N 6.042 126.246 120.200 0.007 0.000 2.187 30 E HA 0.642 4.992 4.350 -0.000 0.000 0.268 30 E C -1.204 175.394 176.600 -0.003 0.000 0.896 30 E CA -0.932 55.471 56.400 0.005 0.000 0.766 30 E CB 2.721 32.427 29.700 0.010 0.000 1.142 30 E HN 0.439 nan 8.360 nan 0.000 0.408 31 K N 0.637 121.032 120.400 -0.008 0.000 2.522 31 K HA 0.706 5.026 4.320 -0.000 0.000 0.275 31 K C -1.285 175.311 176.600 -0.006 0.000 1.006 31 K CA -0.724 55.556 56.287 -0.010 0.000 0.890 31 K CB 2.154 34.640 32.500 -0.024 0.000 1.475 31 K HN 0.505 nan 8.250 nan 0.000 0.441 32 A N 0.923 123.741 122.820 -0.004 0.000 2.288 32 A HA 0.519 4.839 4.320 -0.000 0.000 0.328 32 A C -0.827 176.756 177.584 -0.002 0.000 1.123 32 A CA -0.615 51.422 52.037 -0.001 0.000 0.861 32 A CB 0.494 19.495 19.000 0.001 0.000 1.272 32 A HN 0.610 nan 8.150 nan 0.000 0.490 33 K N -0.269 120.132 120.400 0.002 0.000 2.469 33 K HA 0.318 4.638 4.320 -0.000 0.000 0.274 33 K C 1.186 177.787 176.600 0.002 0.000 0.983 33 K CA 1.295 57.584 56.287 0.003 0.000 0.974 33 K CB 0.129 32.633 32.500 0.007 0.000 0.913 33 K HN 1.484 nan 8.250 nan 0.000 0.493 34 G N 1.428 110.229 108.800 0.002 0.000 2.205 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 34 G C 0.005 174.904 174.900 -0.002 0.000 0.980 34 G CA 0.359 45.460 45.100 0.002 0.000 0.632 34 G HN 0.656 nan 8.290 nan 0.000 0.533 35 E N 0.098 120.295 120.200 -0.006 0.000 2.322 35 E HA 0.551 4.901 4.350 -0.000 0.000 0.257 35 E C -0.292 176.299 176.600 -0.015 0.000 1.155 35 E CA -0.075 56.320 56.400 -0.009 0.000 0.936 35 E CB 0.637 30.331 29.700 -0.010 0.000 1.130 35 E HN 0.104 nan 8.360 nan 0.000 0.465 36 T N 0.918 115.465 114.554 -0.012 0.000 2.770 36 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 36 T C -0.695 173.994 174.700 -0.017 0.000 0.988 36 T CA -0.635 61.456 62.100 -0.014 0.000 0.957 36 T CB 1.133 70.003 68.868 0.002 0.000 0.930 36 T HN 0.475 nan 8.240 nan 0.000 0.443 37 A N 3.504 126.291 122.820 -0.054 0.000 2.252 37 A HA 0.534 4.854 4.320 -0.000 0.000 0.309 37 A C -0.830 176.723 177.584 -0.053 0.000 1.285 37 A CA -0.539 51.452 52.037 -0.077 0.000 0.900 37 A CB 0.035 18.930 19.000 -0.176 0.000 1.157 37 A HN 0.837 nan 8.150 nan 0.000 0.536 38 Y N 3.916 124.144 120.300 -0.119 0.000 2.425 38 Y HA 0.511 5.061 4.550 -0.000 0.000 0.347 38 Y C -0.711 175.122 175.900 -0.112 0.000 0.976 38 Y CA -0.810 57.224 58.100 -0.110 0.000 1.190 38 Y CB 0.581 39.008 38.460 -0.056 0.000 1.136 38 Y HN 0.529 nan 8.280 nan 0.000 0.517 39 L N 10.171 131.025 121.223 -0.615 0.000 2.264 39 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 39 L C -2.297 174.239 176.870 -0.556 0.000 1.039 39 L CA -2.072 52.465 54.840 -0.506 0.000 0.829 39 L CB 1.025 42.755 42.059 -0.547 0.000 1.211 39 L HN 0.530 nan 8.230 nan 0.000 0.427 40 P HA 0.059 nan 4.420 nan 0.000 0.282 40 P C -0.705 176.640 177.300 0.074 0.000 1.262 40 P CA -0.343 62.592 63.100 -0.274 0.000 0.773 40 P CB 1.413 33.052 31.700 -0.102 0.000 0.879 41 c N 5.746 124.454 118.600 0.180 0.000 3.287 41 c HA 0.343 4.913 4.570 -0.000 0.000 0.260 41 c C -0.191 174.057 174.090 0.263 0.000 1.133 41 c CA -0.596 55.871 56.329 0.231 0.000 1.402 41 c CB -0.518 42.173 42.510 0.300 0.000 1.832 41 c HN 0.484 nan 8.230 nan 0.000 0.509 42 K N 3.262 123.769 120.400 0.179 0.000 2.138 42 K HA 0.768 5.088 4.320 -0.000 0.000 0.263 42 K C -0.659 176.030 176.600 0.149 0.000 0.965 42 K CA -0.273 56.077 56.287 0.104 0.000 0.868 42 K CB 1.519 34.038 32.500 0.031 0.000 1.083 42 K HN 0.632 nan 8.250 nan 0.000 0.443 43 F N -1.832 118.132 119.950 0.023 0.000 2.603 43 F HA 0.536 5.063 4.527 -0.000 0.000 0.317 43 F C -0.600 175.204 175.800 0.007 0.000 1.066 43 F CA -0.984 57.020 58.000 0.008 0.000 0.941 43 F CB 1.593 40.592 39.000 -0.003 0.000 1.291 43 F HN 0.132 nan 8.300 nan 0.000 0.472 44 T N 3.694 118.356 114.554 0.180 0.000 2.791 44 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 44 T C -0.297 174.498 174.700 0.159 0.000 0.999 44 T CA -0.495 61.659 62.100 0.090 0.000 0.952 44 T CB 0.865 69.763 68.868 0.050 0.000 0.938 44 T HN 0.518 nan 8.240 nan 0.000 0.444 45 L N 1.928 123.241 121.223 0.150 0.000 2.421 45 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 45 L C 0.813 177.728 176.870 0.075 0.000 1.122 45 L CA -0.584 54.339 54.840 0.140 0.000 0.804 45 L CB 1.178 43.330 42.059 0.155 0.000 1.150 45 L HN 0.505 nan 8.230 nan 0.000 0.457 46 S N 0.274 116.010 115.700 0.060 0.000 2.664 46 S HA 0.485 4.955 4.470 -0.000 0.000 0.304 46 S C -1.706 172.914 174.600 0.034 0.000 1.099 46 S CA -1.578 56.646 58.200 0.039 0.000 1.003 46 S CB 1.454 64.673 63.200 0.031 0.000 1.092 46 S HN 0.444 nan 8.310 nan 0.000 0.525 47 P HA -0.110 nan 4.420 nan 0.000 0.222 47 P C 1.086 178.398 177.300 0.020 0.000 1.147 47 P CA 0.826 63.939 63.100 0.022 0.000 0.790 47 P CB -0.007 31.703 31.700 0.016 0.000 0.780 48 E N 0.694 120.905 120.200 0.018 0.000 2.274 48 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 48 E C -0.251 176.359 176.600 0.016 0.000 0.996 48 E CA 0.684 57.093 56.400 0.014 0.000 0.840 48 E CB -0.793 28.913 29.700 0.011 0.000 0.772 48 E HN 0.140 nan 8.360 nan 0.000 0.491 49 D N 2.515 122.929 120.400 0.022 0.000 2.489 49 D HA 0.027 4.667 4.640 -0.000 0.000 0.237 49 D C 0.489 176.806 176.300 0.027 0.000 1.212 49 D CA 0.188 54.202 54.000 0.024 0.000 1.058 49 D CB 0.756 41.577 40.800 0.035 0.000 1.098 49 D HN 0.175 nan 8.370 nan 0.000 0.509 50 Q N 0.357 120.168 119.800 0.019 0.000 2.319 50 Q HA 0.137 4.477 4.340 -0.000 0.000 0.209 50 Q C 1.092 177.103 176.000 0.018 0.000 0.884 50 Q CA -0.115 55.700 55.803 0.020 0.000 0.938 50 Q CB 1.015 29.762 28.738 0.015 0.000 1.098 50 Q HN 0.376 nan 8.270 nan 0.000 0.517 51 G N 2.623 111.431 108.800 0.014 0.000 2.621 51 G HA2 0.262 4.222 3.960 -0.000 0.000 0.271 51 G HA3 0.262 4.222 3.960 -0.000 0.000 0.271 51 G C -2.391 172.519 174.900 0.018 0.000 1.236 51 G CA -0.712 44.394 45.100 0.010 0.000 0.958 51 G HN -0.012 nan 8.290 nan 0.000 0.512 52 P HA 0.172 nan 4.420 nan 0.000 0.275 52 P C -0.454 176.865 177.300 0.032 0.000 1.227 52 P CA -0.605 62.510 63.100 0.024 0.000 0.781 52 P CB 1.389 33.095 31.700 0.009 0.000 0.906 53 L N 3.237 124.504 121.223 0.073 0.000 2.462 53 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 53 L C 0.063 177.003 176.870 0.116 0.000 1.166 53 L CA 1.011 55.913 54.840 0.103 0.000 0.880 53 L CB -0.531 41.656 42.059 0.215 0.000 1.142 53 L HN 0.304 nan 8.230 nan 0.000 0.473 54 D N 5.715 126.146 120.400 0.051 0.000 2.330 54 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 54 D C -0.933 175.382 176.300 0.026 0.000 1.306 54 D CA -0.191 53.836 54.000 0.046 0.000 0.956 54 D CB 0.394 41.193 40.800 -0.003 0.000 1.261 54 D HN 0.389 nan 8.370 nan 0.000 0.544 55 I N 1.679 122.326 120.570 0.127 0.000 2.525 55 I HA 0.474 4.644 4.170 -0.000 0.000 0.301 55 I C 0.152 176.379 176.117 0.184 0.000 0.992 55 I CA -0.773 60.589 61.300 0.102 0.000 1.162 55 I CB 2.068 40.165 38.000 0.162 0.000 1.332 55 I HN 0.213 nan 8.210 nan 0.000 0.458 56 E N 4.203 124.454 120.200 0.085 0.000 2.321 56 E HA 0.347 4.697 4.350 -0.000 0.000 0.278 56 E C -2.183 174.417 176.600 -0.000 0.000 0.902 56 E CA -0.640 55.819 56.400 0.098 0.000 0.758 56 E CB 1.616 31.314 29.700 -0.003 0.000 1.213 56 E HN 0.449 nan 8.360 nan 0.000 0.426 57 W N 4.458 125.782 121.300 0.040 0.000 2.529 57 W HA 0.483 5.143 4.660 0.000 0.000 0.321 57 W C -0.980 175.494 176.519 -0.075 0.000 1.047 57 W CA -0.407 56.923 57.345 -0.024 0.000 1.216 57 W CB 1.158 30.580 29.460 -0.064 0.000 1.357 57 W HN 0.369 nan 8.180 nan 0.000 0.489 58 L N 4.652 125.944 121.223 0.115 0.000 2.323 58 L HA 0.635 4.975 4.340 -0.000 0.000 0.265 58 L C -0.658 176.123 176.870 -0.148 0.000 1.012 58 L CA -1.043 53.777 54.840 -0.034 0.000 0.820 58 L CB 1.830 43.842 42.059 -0.079 0.000 1.334 58 L HN 0.334 nan 8.230 nan 0.000 0.427 59 I N 0.009 120.393 120.570 -0.310 0.000 2.499 59 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 59 I C -0.868 175.042 176.117 -0.345 0.000 1.048 59 I CA 0.006 60.969 61.300 -0.562 0.000 1.062 59 I CB 1.672 39.093 38.000 -0.964 0.000 1.238 59 I HN 0.513 nan 8.210 nan 0.000 0.426 60 S N 9.156 124.683 115.700 -0.288 0.000 2.512 60 S HA 0.401 4.871 4.470 -0.000 0.000 0.291 60 S C -2.462 172.054 174.600 -0.140 0.000 1.151 60 S CA -1.112 56.994 58.200 -0.157 0.000 1.120 60 S CB 0.522 63.659 63.200 -0.105 0.000 1.029 60 S HN 0.462 nan 8.310 nan 0.000 0.485 61 P HA 0.235 nan 4.420 nan 0.000 0.275 61 P C 0.317 177.619 177.300 0.003 0.000 1.227 61 P CA -0.325 62.745 63.100 -0.049 0.000 0.781 61 P CB 1.129 32.839 31.700 0.018 0.000 0.906 62 A N 2.365 125.200 122.820 0.024 0.000 2.119 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 62 A C 1.893 179.499 177.584 0.037 0.000 1.153 62 A CA 1.444 53.503 52.037 0.036 0.000 0.692 62 A CB -1.121 17.908 19.000 0.049 0.000 0.799 62 A HN 0.519 nan 8.150 nan 0.000 0.458 63 D N 0.624 121.051 120.400 0.045 0.000 2.092 63 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 63 D C 0.586 176.910 176.300 0.039 0.000 0.994 63 D CA 1.607 55.635 54.000 0.047 0.000 0.828 63 D CB -0.092 40.747 40.800 0.065 0.000 0.963 63 D HN 0.740 nan 8.370 nan 0.000 0.450 64 N N -1.878 116.848 118.700 0.042 0.000 2.697 64 N HA 0.214 4.954 4.740 -0.000 0.000 0.272 64 N C 0.253 175.779 175.510 0.028 0.000 1.381 64 N CA -0.688 52.381 53.050 0.032 0.000 0.797 64 N CB 0.731 39.237 38.487 0.031 0.000 1.523 64 N HN -0.303 nan 8.380 nan 0.000 0.518 65 Q N 0.058 119.870 119.800 0.020 0.000 2.119 65 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 65 Q C -0.171 175.838 176.000 0.015 0.000 0.972 65 Q CA 1.229 57.041 55.803 0.015 0.000 0.847 65 Q CB -0.461 28.282 28.738 0.010 0.000 0.903 65 Q HN 0.761 nan 8.270 nan 0.000 0.433 66 K N 0.869 121.282 120.400 0.021 0.000 2.436 66 K HA 0.266 4.586 4.320 -0.000 0.000 0.275 66 K C -0.122 176.491 176.600 0.021 0.000 0.999 66 K CA -0.105 56.196 56.287 0.023 0.000 0.980 66 K CB 1.194 33.714 32.500 0.033 0.000 0.919 66 K HN -0.115 nan 8.250 nan 0.000 0.484 67 V N 1.847 121.766 119.914 0.007 0.000 2.864 67 V HA 0.164 4.284 4.120 -0.000 0.000 0.314 67 V C -1.090 174.990 176.094 -0.022 0.000 1.073 67 V CA -0.424 61.868 62.300 -0.013 0.000 0.956 67 V CB 1.299 33.112 31.823 -0.015 0.000 1.023 67 V HN 1.015 nan 8.190 nan 0.000 0.435 68 D N 2.900 123.270 120.400 -0.051 0.000 2.737 68 D HA -0.122 4.518 4.640 -0.000 0.000 0.238 68 D C -0.289 175.984 176.300 -0.046 0.000 1.157 68 D CA 0.852 54.815 54.000 -0.061 0.000 0.694 68 D CB -0.439 40.330 40.800 -0.053 0.000 1.021 68 D HN 0.595 nan 8.370 nan 0.000 0.420 69 Q N -0.152 119.624 119.800 -0.039 0.000 2.278 69 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 69 Q C 0.631 176.622 176.000 -0.014 0.000 0.928 69 Q CA -0.741 55.078 55.803 0.026 0.000 0.932 69 Q CB 1.701 30.551 28.738 0.186 0.000 1.221 69 Q HN 0.206 nan 8.270 nan 0.000 0.434 70 V N 2.020 121.922 119.914 -0.019 0.000 2.694 70 V HA -0.007 4.113 4.120 -0.000 0.000 0.306 70 V C 1.332 177.477 176.094 0.085 0.000 1.054 70 V CA 0.460 62.727 62.300 -0.056 0.000 1.161 70 V CB -0.569 31.051 31.823 -0.338 0.000 0.916 70 V HN 0.873 nan 8.190 nan 0.000 0.490 71 I N 1.287 121.910 120.570 0.089 0.000 4.124 71 I HA 0.599 4.769 4.170 -0.000 0.000 0.311 71 I C 0.533 176.798 176.117 0.248 0.000 1.259 71 I CA 0.405 61.789 61.300 0.140 0.000 1.315 71 I CB 0.804 38.781 38.000 -0.038 0.000 1.223 71 I HN 0.571 nan 8.210 nan 0.000 0.441 72 I N 2.071 122.797 120.570 0.259 0.000 2.800 72 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 72 I C -2.190 174.176 176.117 0.413 0.000 1.538 72 I CA -0.886 60.620 61.300 0.342 0.000 1.010 72 I CB 2.379 40.447 38.000 0.113 0.000 1.381 72 I HN 0.216 nan 8.210 nan 0.000 0.462 73 L N 4.795 126.349 121.223 0.551 0.000 2.424 73 L HA 0.653 4.993 4.340 -0.000 0.000 0.258 73 L C -1.865 175.380 176.870 0.625 0.000 0.995 73 L CA -0.652 54.508 54.840 0.532 0.000 0.821 73 L CB 1.466 43.693 42.059 0.280 0.000 1.383 73 L HN 0.557 nan 8.230 nan 0.000 0.410 74 Y N 0.833 121.331 120.300 0.330 0.000 2.364 74 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 74 Y C -0.468 175.511 175.900 0.133 0.000 0.975 74 Y CA -0.094 58.078 58.100 0.121 0.000 1.089 74 Y CB 1.847 40.184 38.460 -0.205 0.000 1.192 74 Y HN 0.982 nan 8.280 nan 0.000 0.454 75 S N 3.817 119.320 115.700 -0.330 0.000 2.563 75 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 75 S C -0.200 174.252 174.600 -0.246 0.000 1.155 75 S CA -0.082 57.995 58.200 -0.204 0.000 0.928 75 S CB 0.506 63.719 63.200 0.021 0.000 1.107 75 S HN 1.825 nan 8.310 nan 0.000 0.462 76 G N 3.844 112.500 108.800 -0.239 0.000 2.295 76 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.287 76 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.287 76 G C -0.037 174.737 174.900 -0.210 0.000 1.055 76 G CA 0.492 45.506 45.100 -0.144 0.000 0.922 76 G HN 1.231 nan 8.290 nan 0.000 0.503 77 D N -1.342 118.816 120.400 -0.403 0.000 2.689 77 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 77 D C 0.447 176.607 176.300 -0.233 0.000 1.148 77 D CA 2.092 55.938 54.000 -0.256 0.000 0.656 77 D CB -0.287 40.504 40.800 -0.016 0.000 1.050 77 D HN 0.726 nan 8.370 nan 0.000 0.426 78 K N 0.319 120.452 120.400 -0.444 0.000 2.550 78 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 78 K C -0.674 175.715 176.600 -0.351 0.000 0.943 78 K CA -0.603 55.486 56.287 -0.330 0.000 0.806 78 K CB 1.629 33.923 32.500 -0.345 0.000 1.289 78 K HN 0.003 nan 8.250 nan 0.000 0.435 79 I N 4.043 124.480 120.570 -0.221 0.000 2.365 79 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 79 I C -0.690 175.301 176.117 -0.211 0.000 1.004 79 I CA -0.680 60.621 61.300 0.000 0.000 1.311 79 I CB 0.545 38.659 38.000 0.190 0.000 1.401 79 I HN 0.390 nan 8.210 nan 0.000 0.491 80 Y N 4.040 124.494 120.300 0.257 0.000 2.331 80 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 80 Y C 0.067 176.143 175.900 0.293 0.000 0.960 80 Y CA -0.940 57.294 58.100 0.224 0.000 1.130 80 Y CB 1.304 39.928 38.460 0.273 0.000 1.164 80 Y HN 0.603 nan 8.280 nan 0.000 0.458 81 D N -0.641 119.893 120.400 0.224 0.000 2.651 81 D HA 0.083 4.723 4.640 -0.000 0.000 0.280 81 D C -0.636 175.676 176.300 0.019 0.000 1.496 81 D CA -0.112 53.995 54.000 0.178 0.000 0.792 81 D CB 0.070 40.964 40.800 0.155 0.000 1.144 81 D HN 0.398 nan 8.370 nan 0.000 0.470 82 D N -0.107 120.150 120.400 -0.240 0.000 2.517 82 D HA 0.234 4.874 4.640 -0.000 0.000 0.301 82 D C -0.562 175.497 176.300 -0.400 0.000 1.202 82 D CA -0.427 53.436 54.000 -0.228 0.000 0.910 82 D CB -0.002 40.699 40.800 -0.166 0.000 1.021 82 D HN 0.005 nan 8.370 nan 0.000 0.499 83 Y N 0.079 120.443 120.300 0.105 0.000 2.701 83 Y HA 0.255 4.805 4.550 0.000 0.000 0.275 83 Y C -0.087 175.885 175.900 0.119 0.000 1.133 83 Y CA -0.275 57.887 58.100 0.104 0.000 1.241 83 Y CB 0.218 38.751 38.460 0.122 0.000 1.389 83 Y HN 0.131 nan 8.280 nan 0.000 0.486 84 Y N 3.435 123.829 120.300 0.158 0.000 2.434 84 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 84 Y C -1.974 173.949 175.900 0.038 0.000 0.965 84 Y CA -3.282 54.864 58.100 0.078 0.000 1.205 84 Y CB 1.241 39.734 38.460 0.056 0.000 1.121 84 Y HN -0.056 nan 8.280 nan 0.000 0.507 85 P HA -0.155 nan 4.420 nan 0.000 0.216 85 P C 0.875 178.151 177.300 -0.039 0.000 1.150 85 P CA 1.554 64.599 63.100 -0.092 0.000 0.837 85 P CB 0.500 32.114 31.700 -0.143 0.000 0.786 86 D N -0.906 119.452 120.400 -0.069 0.000 2.219 86 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 86 D C 1.585 177.983 176.300 0.163 0.000 0.970 86 D CA 0.928 54.972 54.000 0.073 0.000 0.851 86 D CB -0.371 40.513 40.800 0.139 0.000 0.943 86 D HN 0.239 nan 8.370 nan 0.000 0.488 87 L N 0.175 121.550 121.223 0.253 0.000 2.628 87 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 87 L C 0.594 177.501 176.870 0.061 0.000 1.137 87 L CA -0.375 54.553 54.840 0.147 0.000 0.909 87 L CB 0.093 42.240 42.059 0.146 0.000 1.137 87 L HN -0.227 nan 8.230 nan 0.000 0.470 88 K N 1.644 122.080 120.400 0.060 0.000 2.441 88 K HA 0.007 4.327 4.320 -0.000 0.000 0.273 88 K C 1.192 177.799 176.600 0.011 0.000 1.090 88 K CA 1.083 57.387 56.287 0.028 0.000 1.158 88 K CB -0.391 32.122 32.500 0.021 0.000 0.847 88 K HN 0.279 nan 8.250 nan 0.000 0.483 89 G N 4.280 113.077 108.800 -0.004 0.000 2.162 89 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 89 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 89 G C 0.651 175.523 174.900 -0.047 0.000 0.976 89 G CA 0.607 45.717 45.100 0.017 0.000 0.655 89 G HN 0.681 nan 8.290 nan 0.000 0.533 90 R N -0.643 119.766 120.500 -0.151 0.000 2.476 90 R HA 0.344 4.684 4.340 -0.000 0.000 0.276 90 R C 0.503 176.581 176.300 -0.370 0.000 0.941 90 R CA 0.678 56.670 56.100 -0.180 0.000 1.088 90 R CB 1.181 31.444 30.300 -0.061 0.000 1.216 90 R HN 0.600 nan 8.270 nan 0.000 0.533 91 V N -0.218 119.384 119.914 -0.520 0.000 2.417 91 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 91 V C -0.526 175.133 176.094 -0.724 0.000 1.024 91 V CA -0.778 61.220 62.300 -0.504 0.000 0.861 91 V CB 1.597 33.250 31.823 -0.284 0.000 0.985 91 V HN 0.116 nan 8.190 nan 0.000 0.436 92 H N 3.233 122.219 119.070 -0.139 0.000 2.865 92 H HA 0.462 5.018 4.556 -0.000 0.000 0.362 92 H C -1.195 174.062 175.328 -0.118 0.000 1.114 92 H CA -0.881 55.130 56.048 -0.061 0.000 1.208 92 H CB 1.770 31.534 29.762 0.003 0.000 1.727 92 H HN 0.622 nan 8.280 nan 0.000 0.534 93 F N 1.889 121.916 119.950 0.129 0.000 2.538 93 F HA -0.035 4.492 4.527 -0.000 0.000 0.371 93 F C 2.099 177.964 175.800 0.110 0.000 1.087 93 F CA 0.362 58.423 58.000 0.102 0.000 1.250 93 F CB 1.016 40.087 39.000 0.119 0.000 1.110 93 F HN 0.598 nan 8.300 nan 0.000 0.570 94 T N -1.572 113.158 114.554 0.294 0.000 2.978 94 T HA -0.027 4.323 4.350 -0.000 0.000 0.262 94 T C 1.085 175.885 174.700 0.167 0.000 1.063 94 T CA 0.398 62.628 62.100 0.216 0.000 1.140 94 T CB -0.129 68.908 68.868 0.282 0.000 0.886 94 T HN 0.403 nan 8.240 nan 0.000 0.470 95 S N 2.255 118.068 115.700 0.188 0.000 2.565 95 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 95 S C 1.325 175.962 174.600 0.063 0.000 1.326 95 S CA -0.499 57.762 58.200 0.101 0.000 1.045 95 S CB 0.568 63.815 63.200 0.079 0.000 0.918 95 S HN 0.618 nan 8.310 nan 0.000 0.505 96 N N 3.179 121.897 118.700 0.030 0.000 2.354 96 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 96 N C -0.212 175.296 175.510 -0.003 0.000 1.021 96 N CA 0.688 53.748 53.050 0.016 0.000 0.887 96 N CB -0.222 38.271 38.487 0.010 0.000 0.974 96 N HN 0.600 nan 8.380 nan 0.000 0.437 97 D N -0.797 119.592 120.400 -0.019 0.000 2.432 97 D HA 0.275 4.915 4.640 -0.000 0.000 0.265 97 D C 0.333 176.582 176.300 -0.084 0.000 1.160 97 D CA -0.416 53.559 54.000 -0.041 0.000 0.911 97 D CB 0.450 41.233 40.800 -0.028 0.000 1.052 97 D HN -0.120 nan 8.370 nan 0.000 0.508 98 L N 2.712 123.836 121.223 -0.164 0.000 2.093 98 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 98 L C 2.115 178.895 176.870 -0.150 0.000 1.085 98 L CA 1.367 56.058 54.840 -0.247 0.000 0.755 98 L CB -0.366 41.289 42.059 -0.672 0.000 0.904 98 L HN 0.296 nan 8.230 nan 0.000 0.435 99 K N -0.639 119.692 120.400 -0.115 0.000 2.144 99 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 99 K C 2.246 178.851 176.600 0.007 0.000 1.047 99 K CA 1.658 57.959 56.287 0.023 0.000 0.927 99 K CB -0.583 31.949 32.500 0.054 0.000 0.716 99 K HN 0.192 nan 8.250 nan 0.000 0.454 100 S N -1.160 114.495 115.700 -0.077 0.000 2.348 100 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 100 S C 1.316 175.724 174.600 -0.321 0.000 1.033 100 S CA 1.472 59.593 58.200 -0.132 0.000 1.010 100 S CB -0.102 63.028 63.200 -0.117 0.000 0.891 100 S HN 0.606 nan 8.310 nan 0.000 0.442 101 G N 0.695 109.159 108.800 -0.560 0.000 3.198 101 G HA2 0.124 4.084 3.960 -0.000 0.000 0.228 101 G HA3 0.124 4.084 3.960 -0.000 0.000 0.228 101 G C -1.188 173.163 174.900 -0.915 0.000 1.499 101 G CA -0.430 43.828 45.100 -1.404 0.000 1.104 101 G HN 0.273 nan 8.290 nan 0.000 0.563 102 D N 0.645 120.817 120.400 -0.379 0.000 2.346 102 D HA 0.592 5.232 4.640 -0.000 0.000 0.255 102 D C 0.713 177.136 176.300 0.205 0.000 1.276 102 D CA 0.189 54.175 54.000 -0.024 0.000 0.941 102 D CB 0.945 41.747 40.800 0.002 0.000 1.199 102 D HN 0.306 nan 8.370 nan 0.000 0.537 103 A N 2.211 125.286 122.820 0.424 0.000 2.507 103 A HA 0.315 4.635 4.320 -0.000 0.000 0.270 103 A C 0.620 178.650 177.584 0.744 0.000 1.318 103 A CA -0.331 52.081 52.037 0.626 0.000 0.924 103 A CB -0.024 19.337 19.000 0.600 0.000 1.061 103 A HN 0.338 nan 8.150 nan 0.000 0.516 104 S N 0.546 116.526 115.700 0.467 0.000 2.576 104 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 104 S C 0.268 174.919 174.600 0.086 0.000 1.339 104 S CA -0.015 58.333 58.200 0.248 0.000 1.039 104 S CB 0.555 63.819 63.200 0.107 0.000 0.902 104 S HN 0.615 nan 8.310 nan 0.000 0.516 105 I N -0.310 120.057 120.570 -0.338 0.000 3.108 105 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 105 I C -0.622 175.276 176.117 -0.365 0.000 1.095 105 I CA -0.992 59.991 61.300 -0.528 0.000 1.000 105 I CB 2.041 39.340 38.000 -1.169 0.000 1.229 105 I HN 0.430 nan 8.210 nan 0.000 0.454 106 N N 1.647 120.194 118.700 -0.254 0.000 2.346 106 N HA 0.514 5.254 4.740 -0.000 0.000 0.289 106 N C -1.643 173.746 175.510 -0.200 0.000 1.027 106 N CA -0.531 52.448 53.050 -0.118 0.000 0.864 106 N CB 2.721 41.242 38.487 0.057 0.000 1.370 106 N HN 0.441 nan 8.380 nan 0.000 0.481 107 V N 2.884 122.673 119.914 -0.209 0.000 2.294 107 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 107 V C 0.513 176.545 176.094 -0.102 0.000 1.027 107 V CA -0.591 61.594 62.300 -0.192 0.000 0.823 107 V CB 0.594 32.258 31.823 -0.265 0.000 1.030 107 V HN 0.705 nan 8.190 nan 0.000 0.457 108 T N 1.232 115.752 114.554 -0.056 0.000 2.909 108 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 108 T C 0.422 175.117 174.700 -0.008 0.000 1.002 108 T CA -0.397 61.699 62.100 -0.007 0.000 1.074 108 T CB 0.796 69.694 68.868 0.050 0.000 0.984 108 T HN 0.715 nan 8.240 nan 0.000 0.495 109 N N 0.750 119.449 118.700 -0.001 0.000 2.681 109 N HA -0.143 4.597 4.740 -0.000 0.000 0.259 109 N C -0.639 174.871 175.510 -0.001 0.000 1.066 109 N CA 0.182 53.234 53.050 0.003 0.000 0.717 109 N CB -1.702 36.792 38.487 0.012 0.000 0.885 109 N HN 0.753 nan 8.380 nan 0.000 0.547 110 L N 0.438 121.655 121.223 -0.009 0.000 2.482 110 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 110 L C 1.215 178.089 176.870 0.007 0.000 1.228 110 L CA 0.478 55.313 54.840 -0.009 0.000 0.827 110 L CB 0.485 42.529 42.059 -0.024 0.000 1.099 110 L HN 0.435 nan 8.230 nan 0.000 0.494 111 Q N 0.696 120.507 119.800 0.018 0.000 2.587 111 Q HA 0.357 4.697 4.340 -0.000 0.000 0.293 111 Q C 0.384 176.403 176.000 0.032 0.000 1.083 111 Q CA -0.952 54.867 55.803 0.026 0.000 0.792 111 Q CB 1.823 30.582 28.738 0.035 0.000 1.484 111 Q HN 0.473 nan 8.270 nan 0.000 0.446 112 L N 0.493 121.735 121.223 0.033 0.000 2.376 112 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 112 L C 2.104 179.005 176.870 0.050 0.000 1.133 112 L CA 1.062 55.924 54.840 0.037 0.000 0.816 112 L CB -0.193 41.884 42.059 0.030 0.000 0.933 112 L HN 0.710 nan 8.230 nan 0.000 0.449 113 S N -1.639 114.095 115.700 0.056 0.000 2.481 113 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 113 S C 1.217 175.876 174.600 0.098 0.000 0.996 113 S CA 0.779 59.023 58.200 0.073 0.000 0.942 113 S CB -0.249 62.996 63.200 0.075 0.000 0.768 113 S HN 0.357 nan 8.310 nan 0.000 0.520 114 D N 1.366 121.826 120.400 0.101 0.000 2.349 114 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 114 D C 0.273 176.685 176.300 0.186 0.000 1.029 114 D CA 0.022 54.113 54.000 0.151 0.000 0.879 114 D CB -0.315 40.551 40.800 0.111 0.000 0.906 114 D HN 0.489 nan 8.370 nan 0.000 0.528 115 I N 1.083 121.726 120.570 0.123 0.000 2.587 115 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 115 I C 1.198 177.392 176.117 0.129 0.000 1.134 115 I CA 0.437 61.810 61.300 0.122 0.000 1.410 115 I CB 0.409 38.457 38.000 0.081 0.000 1.392 115 I HN -0.023 nan 8.210 nan 0.000 0.545 116 G N 3.857 112.761 108.800 0.173 0.000 2.315 116 G HA2 0.203 4.163 3.960 -0.000 0.000 0.294 116 G HA3 0.203 4.163 3.960 -0.000 0.000 0.294 116 G C -1.215 173.740 174.900 0.093 0.000 1.300 116 G CA -0.749 44.397 45.100 0.077 0.000 0.843 116 G HN 0.335 nan 8.290 nan 0.000 0.527 117 T N 0.910 115.406 114.554 -0.096 0.000 2.767 117 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 117 T C -1.102 173.507 174.700 -0.152 0.000 0.963 117 T CA 0.270 62.246 62.100 -0.205 0.000 1.019 117 T CB 0.594 69.249 68.868 -0.354 0.000 0.923 117 T HN 0.324 nan 8.240 nan 0.000 0.468 118 Y N 2.376 122.613 120.300 -0.105 0.000 2.356 118 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 118 Y C 0.616 176.576 175.900 0.100 0.000 0.958 118 Y CA -0.879 57.263 58.100 0.069 0.000 1.196 118 Y CB 1.256 39.805 38.460 0.148 0.000 1.137 118 Y HN 0.510 nan 8.280 nan 0.000 0.485 119 Q N 3.292 123.142 119.800 0.082 0.000 2.290 119 Q HA 0.407 4.747 4.340 -0.000 0.000 0.259 119 Q C -1.284 174.438 176.000 -0.464 0.000 0.941 119 Q CA -0.643 55.072 55.803 -0.146 0.000 0.912 119 Q CB 1.244 29.897 28.738 -0.141 0.000 1.244 119 Q HN 0.817 nan 8.270 nan 0.000 0.441 120 c N 5.689 123.766 118.600 -0.872 0.000 2.239 120 c HA 0.467 5.037 4.570 -0.000 0.000 0.325 120 c C -0.694 173.029 174.090 -0.613 0.000 1.231 120 c CA -0.489 55.060 56.329 -1.300 0.000 1.652 120 c CB -0.583 40.941 42.510 -1.644 0.000 2.284 120 c HN 0.763 nan 8.230 nan 0.000 0.499 121 K N 5.312 125.440 120.400 -0.454 0.000 2.293 121 K HA 0.581 4.901 4.320 -0.000 0.000 0.267 121 K C -0.857 175.594 176.600 -0.249 0.000 1.010 121 K CA -0.394 55.729 56.287 -0.274 0.000 0.875 121 K CB 1.662 34.048 32.500 -0.190 0.000 1.106 121 K HN 0.535 nan 8.250 nan 0.000 0.450 122 V N 3.392 123.152 119.914 -0.258 0.000 2.483 122 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 122 V C -0.283 175.664 176.094 -0.244 0.000 1.035 122 V CA -0.816 61.291 62.300 -0.321 0.000 0.896 122 V CB 1.471 32.968 31.823 -0.543 0.000 0.986 122 V HN 0.665 nan 8.190 nan 0.000 0.447 123 K N 3.167 123.440 120.400 -0.212 0.000 2.427 123 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 123 K C -0.979 175.549 176.600 -0.120 0.000 0.931 123 K CA -0.837 55.368 56.287 -0.136 0.000 0.793 123 K CB 2.474 34.921 32.500 -0.087 0.000 1.211 123 K HN 0.575 nan 8.250 nan 0.000 0.426 124 K N 2.132 122.483 120.400 -0.082 0.000 2.790 124 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 124 K C -1.170 175.419 176.600 -0.018 0.000 1.082 124 K CA -0.369 55.897 56.287 -0.036 0.000 1.067 124 K CB 1.372 33.863 32.500 -0.015 0.000 1.284 124 K HN 0.809 nan 8.250 nan 0.000 0.529 125 A N 4.123 126.934 122.820 -0.016 0.000 2.565 125 A HA 0.125 4.445 4.320 -0.000 0.000 0.237 125 A C -1.528 176.053 177.584 -0.004 0.000 1.053 125 A CA -0.599 51.430 52.037 -0.013 0.000 0.755 125 A CB -0.081 18.912 19.000 -0.012 0.000 0.980 125 A HN 0.607 nan 8.150 nan 0.000 0.506 126 P HA 0.023 nan 4.420 nan 0.000 0.245 126 P C 0.802 178.093 177.300 -0.015 0.000 1.212 126 P CA 0.825 63.918 63.100 -0.010 0.000 0.774 126 P CB -0.213 31.483 31.700 -0.006 0.000 0.999 127 G N 0.445 109.237 108.800 -0.015 0.000 2.398 127 G HA2 0.390 4.350 3.960 -0.000 0.000 0.246 127 G HA3 0.390 4.350 3.960 -0.000 0.000 0.246 127 G C -0.615 174.259 174.900 -0.044 0.000 1.289 127 G CA 0.084 45.171 45.100 -0.021 0.000 0.869 127 G HN 0.040 nan 8.290 nan 0.000 0.543 128 V N 0.679 120.565 119.914 -0.048 0.000 2.777 128 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 128 V C 0.017 176.072 176.094 -0.065 0.000 1.112 128 V CA -0.483 61.777 62.300 -0.067 0.000 0.917 128 V CB 1.103 32.892 31.823 -0.056 0.000 1.018 128 V HN 1.419 nan 8.190 nan 0.000 0.426 129 A N 3.610 126.376 122.820 -0.091 0.000 2.609 129 A HA 0.989 5.309 4.320 -0.000 0.000 0.291 129 A C -1.258 176.259 177.584 -0.113 0.000 1.096 129 A CA -0.549 51.440 52.037 -0.079 0.000 0.684 129 A CB 2.289 21.258 19.000 -0.052 0.000 1.282 129 A HN 1.123 nan 8.150 nan 0.000 0.412 130 N N 0.700 119.340 118.700 -0.101 0.000 2.732 130 N HA 0.610 5.350 4.740 -0.000 0.000 0.259 130 N C -1.396 174.044 175.510 -0.117 0.000 1.402 130 N CA -0.612 52.354 53.050 -0.139 0.000 0.829 130 N CB 2.153 40.560 38.487 -0.133 0.000 1.495 130 N HN 0.808 nan 8.380 nan 0.000 0.511 131 K N 0.647 120.950 120.400 -0.161 0.000 2.525 131 K HA 0.360 4.680 4.320 -0.000 0.000 0.254 131 K C -1.566 174.962 176.600 -0.119 0.000 0.934 131 K CA -0.642 55.578 56.287 -0.111 0.000 0.802 131 K CB 2.027 34.469 32.500 -0.097 0.000 1.295 131 K HN 0.534 nan 8.250 nan 0.000 0.433 132 K N 4.099 124.477 120.400 -0.037 0.000 2.182 132 K HA 0.494 4.814 4.320 -0.000 0.000 0.262 132 K C -0.688 175.944 176.600 0.054 0.000 0.957 132 K CA -0.712 55.563 56.287 -0.020 0.000 0.842 132 K CB 1.508 34.000 32.500 -0.014 0.000 1.099 132 K HN 0.460 nan 8.250 nan 0.000 0.438 133 I N 2.709 123.317 120.570 0.064 0.000 2.436 133 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 133 I C -0.795 175.352 176.117 0.051 0.000 1.010 133 I CA -0.869 60.501 61.300 0.116 0.000 1.098 133 I CB 1.446 39.532 38.000 0.143 0.000 1.266 133 I HN 0.519 nan 8.210 nan 0.000 0.434 134 H N 5.691 124.813 119.070 0.087 0.000 2.640 134 H HA 0.444 5.000 4.556 -0.000 0.000 0.297 134 H C -0.462 174.901 175.328 0.059 0.000 1.073 134 H CA -0.313 55.789 56.048 0.090 0.000 1.305 134 H CB 1.166 30.963 29.762 0.058 0.000 1.404 134 H HN 0.359 nan 8.280 nan 0.000 0.459 135 L N 0.000 121.306 121.223 0.139 0.000 2.949 135 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 135 L CA 0.000 54.864 54.840 0.040 0.000 0.813 135 L CB 0.000 41.987 42.059 -0.121 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502