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 3a0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRILVVDDE PNIRELLKEE LQEEGYEIDT AENGEEALKK FFSGNYDLVI DATA SEQUENCE LDIEMPGISG LEVAGEIRKK KKDAKIILLT AYSHYRSDLS SWAADEYVVK DATA SEQUENCE SFNFDELKEK VKKLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N 3.551 124.025 120.400 0.123 0.000 2.156 2 K HA 0.640 4.960 4.320 -0.000 0.000 0.254 2 K C -1.016 175.644 176.600 0.101 0.000 0.950 2 K CA -0.673 55.676 56.287 0.103 0.000 0.849 2 K CB 2.098 34.670 32.500 0.119 0.000 1.100 2 K HN 0.731 nan 8.250 nan 0.000 0.434 3 R N 1.877 122.412 120.500 0.060 0.000 2.514 3 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 3 R C -0.311 176.077 176.300 0.146 0.000 0.962 3 R CA -0.640 55.523 56.100 0.106 0.000 0.882 3 R CB 1.191 31.530 30.300 0.066 0.000 1.143 3 R HN 0.517 nan 8.270 nan 0.000 0.452 4 I N 3.691 124.339 120.570 0.130 0.000 2.465 4 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 4 I C -0.821 175.287 176.117 -0.015 0.000 1.014 4 I CA -1.131 60.191 61.300 0.037 0.000 1.093 4 I CB 2.017 39.966 38.000 -0.086 0.000 1.267 4 I HN 0.269 nan 8.210 nan 0.000 0.431 5 L N 8.016 129.094 121.223 -0.242 0.000 2.265 5 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 5 L C -0.644 176.084 176.870 -0.237 0.000 1.058 5 L CA -0.119 54.441 54.840 -0.468 0.000 0.809 5 L CB 1.259 42.749 42.059 -0.947 0.000 1.179 5 L HN 0.310 nan 8.230 nan 0.000 0.429 6 V N 6.335 126.148 119.914 -0.169 0.000 2.370 6 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 6 V C -0.413 175.610 176.094 -0.117 0.000 1.023 6 V CA -0.592 61.635 62.300 -0.121 0.000 0.857 6 V CB 1.683 33.456 31.823 -0.084 0.000 0.985 6 V HN 0.511 nan 8.190 nan 0.000 0.443 7 V N 4.641 124.485 119.914 -0.117 0.000 2.378 7 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 7 V C -0.544 175.498 176.094 -0.086 0.000 1.016 7 V CA -0.355 61.882 62.300 -0.105 0.000 0.840 7 V CB 1.563 33.311 31.823 -0.124 0.000 0.994 7 V HN 0.916 nan 8.190 nan 0.000 0.431 8 D N 2.892 123.251 120.400 -0.067 0.000 2.803 8 D HA 0.149 4.789 4.640 -0.000 0.000 0.218 8 D C -0.051 176.227 176.300 -0.038 0.000 1.245 8 D CA -0.284 53.684 54.000 -0.054 0.000 0.821 8 D CB 2.813 43.582 40.800 -0.052 0.000 1.626 8 D HN 0.615 nan 8.370 nan 0.000 0.487 9 D N 1.414 121.798 120.400 -0.027 0.000 2.347 9 D HA -0.075 4.565 4.640 -0.000 0.000 0.215 9 D C -0.209 176.086 176.300 -0.008 0.000 0.976 9 D CA 0.534 54.525 54.000 -0.016 0.000 0.884 9 D CB 0.349 41.144 40.800 -0.008 0.000 0.915 9 D HN 0.365 nan 8.370 nan 0.000 0.526 10 E N 1.929 122.124 120.200 -0.008 0.000 2.081 10 E HA 0.130 4.480 4.350 -0.000 0.000 0.281 10 E C -1.609 174.987 176.600 -0.007 0.000 0.986 10 E CA -1.982 54.417 56.400 -0.001 0.000 0.796 10 E CB 1.845 31.548 29.700 0.005 0.000 1.085 10 E HN 0.055 nan 8.360 nan 0.000 0.398 11 P HA -0.187 nan 4.420 nan 0.000 0.216 11 P C 0.559 177.855 177.300 -0.007 0.000 1.150 11 P CA 1.166 64.262 63.100 -0.007 0.000 0.837 11 P CB 0.377 32.075 31.700 -0.002 0.000 0.786 12 N N -0.374 118.327 118.700 0.001 0.000 2.331 12 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 12 N C 1.684 177.191 175.510 -0.005 0.000 1.019 12 N CA 0.798 53.851 53.050 0.004 0.000 0.881 12 N CB -0.453 38.046 38.487 0.020 0.000 0.972 12 N HN 0.172 nan 8.380 nan 0.000 0.435 13 I N 1.203 121.766 120.570 -0.012 0.000 2.333 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.246 13 I C 2.160 178.252 176.117 -0.043 0.000 1.106 13 I CA 0.654 61.938 61.300 -0.027 0.000 1.411 13 I CB -0.837 37.145 38.000 -0.030 0.000 1.082 13 I HN 0.064 nan 8.210 nan 0.000 0.420 14 R N 0.705 121.182 120.500 -0.038 0.000 2.096 14 R HA -0.242 4.098 4.340 -0.000 0.000 0.240 14 R C 2.170 178.440 176.300 -0.051 0.000 1.139 14 R CA 1.879 57.952 56.100 -0.046 0.000 0.952 14 R CB -0.391 29.887 30.300 -0.037 0.000 0.854 14 R HN 0.466 nan 8.270 nan 0.000 0.436 15 E N 0.771 120.947 120.200 -0.041 0.000 2.051 15 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 15 E C 1.995 178.554 176.600 -0.069 0.000 0.991 15 E CA 1.033 57.407 56.400 -0.043 0.000 0.799 15 E CB -0.032 29.653 29.700 -0.025 0.000 0.748 15 E HN 0.130 nan 8.360 nan 0.000 0.449 16 L N 0.974 122.150 121.223 -0.077 0.000 2.017 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 16 L C 2.181 178.902 176.870 -0.249 0.000 1.073 16 L CA 1.654 56.413 54.840 -0.134 0.000 0.745 16 L CB -0.548 41.458 42.059 -0.088 0.000 0.894 16 L HN 0.246 nan 8.230 nan 0.000 0.432 17 L N -0.379 120.720 121.223 -0.206 0.000 2.046 17 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 17 L C 2.687 179.456 176.870 -0.168 0.000 1.077 17 L CA 1.850 56.553 54.840 -0.227 0.000 0.747 17 L CB -0.702 41.285 42.059 -0.120 0.000 0.896 17 L HN 0.378 nan 8.230 nan 0.000 0.432 18 K N 0.062 120.396 120.400 -0.110 0.000 2.026 18 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 18 K C 2.039 178.594 176.600 -0.076 0.000 1.048 18 K CA 1.339 57.586 56.287 -0.068 0.000 0.929 18 K CB 0.053 32.526 32.500 -0.046 0.000 0.713 18 K HN 0.204 nan 8.250 nan 0.000 0.439 19 E N 0.839 120.978 120.200 -0.102 0.000 2.058 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 19 E C 2.025 178.547 176.600 -0.131 0.000 0.997 19 E CA 1.094 57.434 56.400 -0.101 0.000 0.801 19 E CB -0.075 29.566 29.700 -0.098 0.000 0.746 19 E HN 0.388 nan 8.360 nan 0.000 0.450 20 E N 0.520 120.584 120.200 -0.227 0.000 2.110 20 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 20 E C 2.383 178.906 176.600 -0.129 0.000 0.988 20 E CA 0.553 56.794 56.400 -0.265 0.000 0.804 20 E CB -0.144 29.186 29.700 -0.616 0.000 0.745 20 E HN 0.288 nan 8.360 nan 0.000 0.458 21 L N 0.509 121.688 121.223 -0.074 0.000 2.179 21 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 21 L C 2.559 179.466 176.870 0.062 0.000 1.096 21 L CA 0.658 55.546 54.840 0.079 0.000 0.779 21 L CB -0.293 41.842 42.059 0.127 0.000 0.922 21 L HN 0.056 nan 8.230 nan 0.000 0.443 22 Q N 0.018 119.821 119.800 0.004 0.000 2.135 22 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 22 Q C 2.057 178.010 176.000 -0.077 0.000 0.981 22 Q CA 1.797 57.585 55.803 -0.024 0.000 0.856 22 Q CB -0.139 28.586 28.738 -0.023 0.000 0.902 22 Q HN 0.483 nan 8.270 nan 0.000 0.425 23 E N 0.552 120.704 120.200 -0.080 0.000 2.153 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 23 E C 1.124 177.645 176.600 -0.132 0.000 0.988 23 E CA 0.812 57.160 56.400 -0.087 0.000 0.811 23 E CB 0.274 29.934 29.700 -0.068 0.000 0.746 23 E HN 0.241 nan 8.360 nan 0.000 0.466 24 E N -0.797 119.285 120.200 -0.197 0.000 2.502 24 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 24 E C 1.087 177.332 176.600 -0.591 0.000 1.062 24 E CA 0.760 56.949 56.400 -0.350 0.000 0.867 24 E CB 0.767 30.261 29.700 -0.344 0.000 0.888 24 E HN 0.444 nan 8.360 nan 0.000 0.510 25 G N 0.651 109.191 108.800 -0.433 0.000 2.144 25 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.218 25 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.218 25 G C -0.272 174.466 174.900 -0.270 0.000 0.988 25 G CA -0.244 44.664 45.100 -0.320 0.000 0.659 25 G HN 0.123 nan 8.290 nan 0.000 0.522 26 Y N 0.568 120.865 120.300 -0.004 0.000 2.316 26 Y HA 0.607 5.157 4.550 -0.000 0.000 0.324 26 Y C 0.784 176.686 175.900 0.004 0.000 1.267 26 Y CA -1.384 56.718 58.100 0.003 0.000 1.311 26 Y CB 0.763 39.226 38.460 0.005 0.000 1.267 26 Y HN 0.250 nan 8.280 nan 0.000 0.516 27 E N 2.495 122.812 120.200 0.195 0.000 2.200 27 E HA 0.395 4.745 4.350 -0.000 0.000 0.283 27 E C -1.417 175.256 176.600 0.122 0.000 1.015 27 E CA -0.483 55.986 56.400 0.115 0.000 0.819 27 E CB 0.522 30.269 29.700 0.078 0.000 1.081 27 E HN 0.400 nan 8.360 nan 0.000 0.397 28 I N 4.127 124.752 120.570 0.091 0.000 2.406 28 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 28 I C -0.457 175.701 176.117 0.069 0.000 0.999 28 I CA -0.745 60.598 61.300 0.072 0.000 1.124 28 I CB 1.386 39.410 38.000 0.040 0.000 1.289 28 I HN 0.573 nan 8.210 nan 0.000 0.441 29 D N 3.442 123.890 120.400 0.080 0.000 2.350 29 D HA 0.683 5.323 4.640 -0.000 0.000 0.238 29 D C 0.026 176.311 176.300 -0.024 0.000 0.989 29 D CA -0.011 54.028 54.000 0.065 0.000 0.921 29 D CB 2.404 43.320 40.800 0.192 0.000 1.297 29 D HN 0.602 nan 8.370 nan 0.000 0.490 30 T N -2.334 112.205 114.554 -0.025 0.000 2.916 30 T HA 0.882 5.232 4.350 -0.000 0.000 0.292 30 T C -0.817 173.851 174.700 -0.053 0.000 1.055 30 T CA -0.899 61.169 62.100 -0.054 0.000 1.009 30 T CB 1.930 70.775 68.868 -0.038 0.000 1.118 30 T HN 0.368 nan 8.240 nan 0.000 0.497 31 A N 0.847 123.626 122.820 -0.068 0.000 2.498 31 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 31 A C 0.550 178.105 177.584 -0.048 0.000 1.075 31 A CA -0.672 51.333 52.037 -0.053 0.000 0.714 31 A CB 1.416 20.374 19.000 -0.069 0.000 1.299 31 A HN 1.056 nan 8.150 nan 0.000 0.407 32 E N 0.356 120.536 120.200 -0.033 0.000 2.452 32 E HA 0.126 4.475 4.350 -0.000 0.000 0.197 32 E C 0.133 176.716 176.600 -0.028 0.000 1.022 32 E CA 0.602 56.985 56.400 -0.027 0.000 0.890 32 E CB -0.079 29.611 29.700 -0.016 0.000 0.918 32 E HN 0.676 nan 8.360 nan 0.000 0.496 33 N N -1.598 117.083 118.700 -0.033 0.000 3.020 33 N HA 0.211 4.951 4.740 -0.000 0.000 0.248 33 N C 0.629 176.114 175.510 -0.042 0.000 1.480 33 N CA -0.393 52.638 53.050 -0.033 0.000 0.874 33 N CB 0.612 39.087 38.487 -0.020 0.000 1.433 33 N HN -0.103 nan 8.380 nan 0.000 0.530 34 G N -0.445 108.330 108.800 -0.043 0.000 2.408 34 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 34 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 34 G C 0.739 175.618 174.900 -0.035 0.000 1.150 34 G CA 0.835 45.904 45.100 -0.052 0.000 0.776 34 G HN 0.663 nan 8.290 nan 0.000 0.542 35 E N 0.312 120.504 120.200 -0.014 0.000 2.051 35 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 35 E C 2.241 178.848 176.600 0.012 0.000 0.991 35 E CA 1.175 57.580 56.400 0.008 0.000 0.799 35 E CB -0.234 29.473 29.700 0.011 0.000 0.748 35 E HN 0.637 nan 8.360 nan 0.000 0.449 36 E N 0.286 120.486 120.200 -0.000 0.000 2.077 36 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 36 E C 2.001 178.595 176.600 -0.010 0.000 0.989 36 E CA 1.036 57.437 56.400 0.002 0.000 0.800 36 E CB -0.124 29.572 29.700 -0.006 0.000 0.746 36 E HN 0.249 nan 8.360 nan 0.000 0.452 37 A N 1.139 123.933 122.820 -0.043 0.000 1.883 37 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 37 A C 2.218 179.753 177.584 -0.082 0.000 1.186 37 A CA 1.424 53.412 52.037 -0.081 0.000 0.624 37 A CB -0.738 18.189 19.000 -0.122 0.000 0.822 37 A HN 0.330 nan 8.150 nan 0.000 0.444 38 L N -1.049 120.130 121.223 -0.075 0.000 2.056 38 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 38 L C 2.632 179.521 176.870 0.031 0.000 1.078 38 L CA 1.643 56.419 54.840 -0.107 0.000 0.749 38 L CB -0.419 41.670 42.059 0.050 0.000 0.901 38 L HN 0.367 nan 8.230 nan 0.000 0.433 39 K N 0.154 120.609 120.400 0.091 0.000 2.026 39 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 39 K C 2.170 178.844 176.600 0.124 0.000 1.048 39 K CA 1.372 57.738 56.287 0.133 0.000 0.929 39 K CB -0.050 32.505 32.500 0.092 0.000 0.713 39 K HN 0.242 nan 8.250 nan 0.000 0.439 40 K N 0.007 120.462 120.400 0.092 0.000 2.057 40 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 40 K C 2.069 178.798 176.600 0.215 0.000 1.050 40 K CA 1.234 57.604 56.287 0.139 0.000 0.935 40 K CB -0.243 32.319 32.500 0.103 0.000 0.715 40 K HN 0.061 nan 8.250 nan 0.000 0.439 41 F N 0.966 120.887 119.950 -0.048 0.000 2.075 41 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 41 F C 1.822 177.602 175.800 -0.033 0.000 1.113 41 F CA 1.535 59.484 58.000 -0.085 0.000 1.218 41 F CB -0.144 38.597 39.000 -0.431 0.000 0.984 41 F HN -0.121 nan 8.300 nan 0.000 0.472 42 F N 0.191 120.304 119.950 0.272 0.000 2.325 42 F HA -0.079 4.448 4.527 0.000 0.000 0.299 42 F C 2.813 178.628 175.800 0.023 0.000 1.090 42 F CA 1.050 59.138 58.000 0.148 0.000 1.392 42 F CB -1.414 37.687 39.000 0.168 0.000 1.053 42 F HN 0.100 nan 8.300 nan 0.000 0.521 43 S N -1.201 114.605 115.700 0.178 0.000 2.496 43 S HA 0.260 4.730 4.470 -0.000 0.000 0.224 43 S C 1.341 175.930 174.600 -0.018 0.000 0.996 43 S CA 0.316 58.564 58.200 0.080 0.000 0.927 43 S CB -0.634 62.615 63.200 0.082 0.000 0.774 43 S HN 0.199 nan 8.310 nan 0.000 0.524 44 G N 0.597 109.350 108.800 -0.078 0.000 2.828 44 G HA2 0.546 4.506 3.960 -0.000 0.000 0.244 44 G HA3 0.546 4.506 3.960 -0.000 0.000 0.244 44 G C -0.593 174.054 174.900 -0.421 0.000 1.365 44 G CA -0.932 43.999 45.100 -0.282 0.000 1.041 44 G HN 0.333 nan 8.290 nan 0.000 0.560 45 N N -0.187 118.109 118.700 -0.674 0.000 2.687 45 N HA 0.185 4.925 4.740 -0.000 0.000 0.275 45 N C -1.545 173.661 175.510 -0.506 0.000 1.789 45 N CA -0.145 52.621 53.050 -0.473 0.000 0.806 45 N CB 1.195 39.502 38.487 -0.299 0.000 1.256 45 N HN 0.327 nan 8.380 nan 0.000 0.500 46 Y N 0.452 120.571 120.300 -0.302 0.000 2.301 46 Y HA 0.205 4.755 4.550 -0.000 0.000 0.325 46 Y C 1.712 177.560 175.900 -0.086 0.000 1.203 46 Y CA -0.381 57.617 58.100 -0.170 0.000 1.255 46 Y CB 1.172 39.550 38.460 -0.137 0.000 1.232 46 Y HN 0.102 nan 8.280 nan 0.000 0.501 47 D N 1.223 121.692 120.400 0.115 0.000 2.249 47 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 47 D C -0.316 176.038 176.300 0.090 0.000 0.962 47 D CA 1.086 55.127 54.000 0.069 0.000 0.860 47 D CB 0.527 41.338 40.800 0.019 0.000 0.955 47 D HN 0.279 nan 8.370 nan 0.000 0.505 48 L N -0.058 121.235 121.223 0.116 0.000 2.545 48 L HA 0.392 4.732 4.340 -0.000 0.000 0.258 48 L C -1.869 175.044 176.870 0.071 0.000 0.942 48 L CA -0.826 54.052 54.840 0.063 0.000 0.855 48 L CB 2.425 44.453 42.059 -0.051 0.000 1.374 48 L HN -0.294 nan 8.230 nan 0.000 0.411 49 V N 5.761 125.693 119.914 0.029 0.000 2.495 49 V HA 0.658 4.778 4.120 -0.000 0.000 0.298 49 V C -0.694 175.336 176.094 -0.108 0.000 1.031 49 V CA -0.375 61.883 62.300 -0.069 0.000 0.871 49 V CB 1.789 33.525 31.823 -0.144 0.000 0.988 49 V HN 0.705 nan 8.190 nan 0.000 0.432 50 I N 7.420 127.918 120.570 -0.121 0.000 2.362 50 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 50 I C -0.770 175.270 176.117 -0.128 0.000 0.994 50 I CA -0.418 60.815 61.300 -0.112 0.000 1.158 50 I CB 1.594 39.538 38.000 -0.093 0.000 1.315 50 I HN 0.370 nan 8.210 nan 0.000 0.451 51 L N 5.545 126.687 121.223 -0.134 0.000 2.343 51 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 51 L C -0.373 176.413 176.870 -0.140 0.000 0.996 51 L CA -0.729 54.027 54.840 -0.141 0.000 0.831 51 L CB 1.765 43.733 42.059 -0.153 0.000 1.232 51 L HN 0.508 nan 8.230 nan 0.000 0.413 52 D N 1.862 122.190 120.400 -0.121 0.000 2.400 52 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 52 D C 0.775 176.998 176.300 -0.128 0.000 1.157 52 D CA 0.432 54.364 54.000 -0.112 0.000 0.889 52 D CB 1.192 41.945 40.800 -0.078 0.000 1.199 52 D HN 0.359 nan 8.370 nan 0.000 0.436 53 I N 0.751 121.239 120.570 -0.138 0.000 2.685 53 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 53 I C 0.575 176.594 176.117 -0.162 0.000 1.102 53 I CA 0.173 61.346 61.300 -0.211 0.000 1.442 53 I CB -0.078 37.685 38.000 -0.395 0.000 1.194 53 I HN 0.346 nan 8.210 nan 0.000 0.448 54 E N 2.983 123.142 120.200 -0.067 0.000 2.129 54 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 54 E C -0.673 175.924 176.600 -0.005 0.000 1.080 54 E CA 0.218 56.611 56.400 -0.011 0.000 0.867 54 E CB 0.695 30.452 29.700 0.096 0.000 1.056 54 E HN 0.257 nan 8.360 nan 0.000 0.404 55 M N 2.796 122.382 119.600 -0.024 0.000 2.531 55 M HA 0.364 4.844 4.480 -0.000 0.000 0.286 55 M C -2.592 173.699 176.300 -0.015 0.000 1.232 55 M CA -2.262 53.027 55.300 -0.019 0.000 0.877 55 M CB 2.263 34.842 32.600 -0.035 0.000 1.726 55 M HN 0.153 nan 8.290 nan 0.000 0.463 56 P HA 0.389 nan 4.420 nan 0.000 0.271 56 P C 0.239 177.532 177.300 -0.011 0.000 1.216 56 P CA 0.615 63.711 63.100 -0.006 0.000 0.771 56 P CB 0.512 32.211 31.700 -0.003 0.000 0.864 57 G N 2.564 111.358 108.800 -0.009 0.000 2.527 57 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.227 57 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.227 57 G C -0.119 174.771 174.900 -0.016 0.000 1.291 57 G CA -0.270 44.824 45.100 -0.010 0.000 0.904 57 G HN 0.805 nan 8.290 nan 0.000 0.577 58 I N -0.139 120.420 120.570 -0.017 0.000 2.815 58 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 58 I C 1.064 177.156 176.117 -0.041 0.000 1.209 58 I CA 0.176 61.462 61.300 -0.024 0.000 1.431 58 I CB 0.713 38.702 38.000 -0.019 0.000 1.351 58 I HN 1.164 nan 8.210 nan 0.000 0.585 59 S N 3.916 119.584 115.700 -0.052 0.000 2.600 59 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 59 S C 1.331 175.873 174.600 -0.097 0.000 1.325 59 S CA -0.232 57.917 58.200 -0.084 0.000 1.002 59 S CB 1.296 64.430 63.200 -0.109 0.000 0.921 59 S HN 0.952 nan 8.310 nan 0.000 0.554 60 G N 0.500 109.224 108.800 -0.126 0.000 2.448 60 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 60 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 60 G C 1.205 176.034 174.900 -0.117 0.000 1.127 60 G CA 0.600 45.624 45.100 -0.128 0.000 0.766 60 G HN 0.669 nan 8.290 nan 0.000 0.552 61 L N -0.140 121.009 121.223 -0.122 0.000 2.056 61 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 61 L C 2.724 179.561 176.870 -0.054 0.000 1.078 61 L CA 1.513 56.309 54.840 -0.074 0.000 0.749 61 L CB -0.319 41.701 42.059 -0.066 0.000 0.901 61 L HN 0.331 nan 8.230 nan 0.000 0.433 62 E N 0.108 120.274 120.200 -0.056 0.000 2.051 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 62 E C 2.221 178.797 176.600 -0.041 0.000 0.991 62 E CA 1.431 57.808 56.400 -0.038 0.000 0.799 62 E CB 0.127 29.809 29.700 -0.030 0.000 0.748 62 E HN 0.226 nan 8.360 nan 0.000 0.449 63 V N 1.389 121.264 119.914 -0.065 0.000 2.287 63 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 63 V C 2.497 178.522 176.094 -0.116 0.000 1.053 63 V CA 1.931 64.176 62.300 -0.092 0.000 1.027 63 V CB -0.947 30.800 31.823 -0.126 0.000 0.646 63 V HN 0.471 nan 8.190 nan 0.000 0.447 64 A N 0.515 123.270 122.820 -0.109 0.000 1.908 64 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 64 A C 2.425 179.974 177.584 -0.058 0.000 1.181 64 A CA 2.087 54.062 52.037 -0.104 0.000 0.627 64 A CB -1.263 17.699 19.000 -0.063 0.000 0.818 64 A HN 0.550 nan 8.150 nan 0.000 0.445 65 G N -0.611 108.172 108.800 -0.028 0.000 2.418 65 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 65 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 65 G C 1.417 176.329 174.900 0.019 0.000 1.158 65 G CA 1.008 46.107 45.100 -0.001 0.000 0.771 65 G HN 0.474 nan 8.290 nan 0.000 0.545 66 E N 0.477 120.695 120.200 0.028 0.000 2.072 66 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 66 E C 2.629 179.347 176.600 0.196 0.000 0.985 66 E CA 0.405 56.870 56.400 0.109 0.000 0.801 66 E CB -0.238 29.548 29.700 0.144 0.000 0.750 66 E HN 0.512 nan 8.360 nan 0.000 0.452 67 I N 0.774 121.369 120.570 0.043 0.000 2.252 67 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 67 I C 2.623 178.766 176.117 0.044 0.000 1.102 67 I CA 0.901 62.168 61.300 -0.055 0.000 1.385 67 I CB -0.175 37.498 38.000 -0.545 0.000 1.064 67 I HN 0.008 nan 8.210 nan 0.000 0.414 68 R N 1.782 122.286 120.500 0.007 0.000 2.081 68 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 68 R C 2.064 178.408 176.300 0.073 0.000 1.131 68 R CA 1.713 57.835 56.100 0.037 0.000 0.960 68 R CB -0.334 29.984 30.300 0.030 0.000 0.856 68 R HN 0.219 nan 8.270 nan 0.000 0.436 69 K N -0.462 119.982 120.400 0.074 0.000 2.097 69 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 69 K C 1.538 178.179 176.600 0.068 0.000 1.049 69 K CA 1.638 57.961 56.287 0.061 0.000 0.933 69 K CB 0.057 32.584 32.500 0.044 0.000 0.717 69 K HN -0.008 nan 8.250 nan 0.000 0.442 70 K N 0.030 120.501 120.400 0.118 0.000 2.353 70 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 70 K C -0.288 176.433 176.600 0.202 0.000 1.031 70 K CA 0.235 56.569 56.287 0.079 0.000 1.079 70 K CB 0.880 33.291 32.500 -0.148 0.000 0.857 70 K HN -0.212 nan 8.250 nan 0.000 0.535 71 K N 0.614 121.168 120.400 0.256 0.000 2.756 71 K HA 0.191 4.510 4.320 -0.000 0.000 0.218 71 K C 0.028 176.731 176.600 0.171 0.000 1.057 71 K CA -0.099 56.349 56.287 0.268 0.000 1.056 71 K CB 0.390 33.177 32.500 0.479 0.000 1.235 71 K HN -0.307 nan 8.250 nan 0.000 0.547 72 K N 0.573 121.045 120.400 0.119 0.000 2.074 72 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 72 K C 0.070 176.719 176.600 0.082 0.000 1.048 72 K CA 1.481 57.819 56.287 0.085 0.000 0.926 72 K CB 0.154 32.693 32.500 0.065 0.000 0.713 72 K HN 0.531 nan 8.250 nan 0.000 0.444 73 D N 0.268 120.724 120.400 0.092 0.000 2.342 73 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 73 D C 0.079 176.439 176.300 0.100 0.000 1.101 73 D CA -0.010 54.039 54.000 0.081 0.000 0.837 73 D CB -0.039 40.803 40.800 0.069 0.000 0.938 73 D HN 0.080 nan 8.370 nan 0.000 0.508 74 A N 1.057 123.956 122.820 0.132 0.000 2.555 74 A HA 0.056 4.376 4.320 -0.000 0.000 0.233 74 A C 0.591 178.228 177.584 0.088 0.000 1.060 74 A CA 0.300 52.433 52.037 0.159 0.000 0.759 74 A CB 0.425 19.496 19.000 0.118 0.000 0.995 74 A HN -0.151 nan 8.150 nan 0.000 0.506 75 K N 1.691 122.145 120.400 0.091 0.000 2.265 75 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 75 K C -1.051 175.554 176.600 0.008 0.000 0.994 75 K CA 0.135 56.447 56.287 0.042 0.000 0.860 75 K CB 1.206 33.728 32.500 0.036 0.000 1.099 75 K HN 0.580 nan 8.250 nan 0.000 0.448 76 I N 4.459 125.018 120.570 -0.019 0.000 2.499 76 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 76 I C -0.320 175.773 176.117 -0.040 0.000 1.048 76 I CA -0.745 60.521 61.300 -0.057 0.000 1.062 76 I CB 1.642 39.593 38.000 -0.081 0.000 1.238 76 I HN 0.334 nan 8.210 nan 0.000 0.426 77 I N 6.594 127.129 120.570 -0.059 0.000 2.406 77 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 77 I C -0.450 175.612 176.117 -0.092 0.000 0.999 77 I CA -0.642 60.626 61.300 -0.053 0.000 1.124 77 I CB 1.819 39.789 38.000 -0.051 0.000 1.289 77 I HN 0.329 nan 8.210 nan 0.000 0.441 78 L N 6.870 128.028 121.223 -0.108 0.000 2.313 78 L HA 0.303 4.643 4.340 -0.000 0.000 0.282 78 L C -0.619 176.067 176.870 -0.307 0.000 1.092 78 L CA -0.314 54.397 54.840 -0.215 0.000 0.831 78 L CB 0.910 42.819 42.059 -0.250 0.000 1.159 78 L HN 0.406 nan 8.230 nan 0.000 0.442 79 L N 4.390 125.464 121.223 -0.248 0.000 2.377 79 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 79 L C -0.393 176.356 176.870 -0.203 0.000 0.991 79 L CA 0.323 55.035 54.840 -0.212 0.000 0.851 79 L CB 1.756 43.745 42.059 -0.118 0.000 1.218 79 L HN 0.536 nan 8.230 nan 0.000 0.420 80 T N 2.515 116.928 114.554 -0.235 0.000 2.903 80 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 80 T C 0.985 175.593 174.700 -0.153 0.000 1.093 80 T CA 0.111 62.125 62.100 -0.143 0.000 1.002 80 T CB 1.747 70.572 68.868 -0.072 0.000 1.127 80 T HN 0.673 nan 8.240 nan 0.000 0.488 81 A N 2.554 125.219 122.820 -0.258 0.000 2.067 81 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 81 A C -0.094 177.150 177.584 -0.566 0.000 1.158 81 A CA 1.091 52.803 52.037 -0.542 0.000 0.661 81 A CB -0.514 17.938 19.000 -0.912 0.000 0.801 81 A HN 0.731 nan 8.150 nan 0.000 0.452 82 Y N -0.669 119.726 120.300 0.159 0.000 2.352 82 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 82 Y C 1.438 177.523 175.900 0.308 0.000 0.992 82 Y CA -0.544 57.682 58.100 0.210 0.000 1.100 82 Y CB 1.624 40.224 38.460 0.233 0.000 1.192 82 Y HN 0.155 nan 8.280 nan 0.000 0.458 83 S N -0.391 115.528 115.700 0.365 0.000 2.522 83 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 83 S C 1.582 176.303 174.600 0.202 0.000 0.986 83 S CA 0.974 59.357 58.200 0.305 0.000 0.929 83 S CB -0.550 62.746 63.200 0.160 0.000 0.769 83 S HN 0.907 nan 8.310 nan 0.000 0.529 84 H N 1.326 120.431 119.070 0.059 0.000 2.357 84 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 84 H C 1.034 176.232 175.328 -0.216 0.000 1.108 84 H CA 2.243 58.171 56.048 -0.199 0.000 1.273 84 H CB -0.436 29.030 29.762 -0.492 0.000 1.367 84 H HN 0.582 nan 8.280 nan 0.000 0.498 85 Y N -0.391 120.051 120.300 0.238 0.000 2.490 85 Y HA 0.105 4.655 4.550 -0.000 0.000 0.281 85 Y C 2.539 178.420 175.900 -0.031 0.000 1.174 85 Y CA 0.373 58.581 58.100 0.179 0.000 1.295 85 Y CB -0.137 38.551 38.460 0.380 0.000 1.062 85 Y HN 0.136 nan 8.280 nan 0.000 0.522 86 R N 0.657 120.967 120.500 -0.316 0.000 2.091 86 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 86 R C 2.014 178.146 176.300 -0.281 0.000 1.136 86 R CA 1.877 57.478 56.100 -0.832 0.000 0.959 86 R CB -0.216 29.578 30.300 -0.843 0.000 0.856 86 R HN 0.384 nan 8.270 nan 0.000 0.437 87 S N -0.254 115.354 115.700 -0.153 0.000 2.593 87 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 87 S C 0.382 175.018 174.600 0.060 0.000 0.966 87 S CA -0.286 57.898 58.200 -0.026 0.000 0.914 87 S CB 0.023 63.185 63.200 -0.063 0.000 0.776 87 S HN 0.220 nan 8.310 nan 0.000 0.523 88 D N 1.635 122.067 120.400 0.054 0.000 2.458 88 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 88 D C 1.239 177.548 176.300 0.015 0.000 1.146 88 D CA 0.006 54.042 54.000 0.061 0.000 0.877 88 D CB 0.668 41.567 40.800 0.166 0.000 1.176 88 D HN 0.179 nan 8.370 nan 0.000 0.461 89 L N 2.867 123.975 121.223 -0.192 0.000 2.081 89 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 89 L C 2.470 179.002 176.870 -0.563 0.000 1.080 89 L CA 0.948 55.382 54.840 -0.676 0.000 0.754 89 L CB -0.374 41.318 42.059 -0.613 0.000 0.893 89 L HN 0.376 nan 8.230 nan 0.000 0.433 90 S N -0.842 114.740 115.700 -0.196 0.000 2.442 90 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 90 S C 2.039 176.679 174.600 0.066 0.000 1.007 90 S CA 1.140 59.298 58.200 -0.069 0.000 0.965 90 S CB -0.082 63.104 63.200 -0.024 0.000 0.773 90 S HN 0.385 nan 8.310 nan 0.000 0.504 91 S N 0.488 116.293 115.700 0.175 0.000 2.469 91 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 91 S C 0.958 175.783 174.600 0.374 0.000 0.998 91 S CA 0.571 58.949 58.200 0.296 0.000 0.957 91 S CB -0.323 63.089 63.200 0.352 0.000 0.764 91 S HN 0.672 nan 8.310 nan 0.000 0.514 92 W N 1.787 123.111 121.300 0.039 0.000 2.525 92 W HA 0.197 4.857 4.660 -0.000 0.000 0.259 92 W C 2.414 178.946 176.519 0.022 0.000 1.253 92 W CA -0.394 56.966 57.345 0.025 0.000 1.262 92 W CB -1.207 28.262 29.460 0.014 0.000 1.122 92 W HN 0.312 nan 8.180 nan 0.000 0.607 93 A N 0.404 123.363 122.820 0.231 0.000 2.019 93 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 93 A C 1.527 179.161 177.584 0.084 0.000 1.164 93 A CA 1.315 53.425 52.037 0.121 0.000 0.644 93 A CB -0.796 18.243 19.000 0.065 0.000 0.805 93 A HN 0.029 nan 8.150 nan 0.000 0.449 94 A N -0.567 122.315 122.820 0.102 0.000 2.293 94 A HA 0.463 4.782 4.320 -0.000 0.000 0.302 94 A C 0.513 178.135 177.584 0.065 0.000 1.119 94 A CA -0.151 51.925 52.037 0.066 0.000 0.823 94 A CB 0.467 19.516 19.000 0.082 0.000 1.097 94 A HN 0.307 nan 8.150 nan 0.000 0.491 95 D N -0.046 120.377 120.400 0.038 0.000 2.162 95 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 95 D C -0.075 176.248 176.300 0.038 0.000 0.967 95 D CA 1.140 55.158 54.000 0.030 0.000 0.840 95 D CB 0.439 41.250 40.800 0.018 0.000 0.972 95 D HN 0.586 nan 8.370 nan 0.000 0.482 96 E N -0.637 119.594 120.200 0.051 0.000 2.408 96 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 96 E C -1.432 175.246 176.600 0.130 0.000 0.935 96 E CA -0.773 55.673 56.400 0.077 0.000 0.775 96 E CB 2.273 32.001 29.700 0.047 0.000 1.277 96 E HN -0.027 nan 8.360 nan 0.000 0.455 97 Y N 0.651 120.959 120.300 0.014 0.000 2.338 97 Y HA 0.442 4.992 4.550 -0.000 0.000 0.333 97 Y C -1.359 174.554 175.900 0.022 0.000 0.968 97 Y CA -0.614 57.503 58.100 0.028 0.000 1.123 97 Y CB 1.196 39.685 38.460 0.048 0.000 1.165 97 Y HN 0.220 nan 8.280 nan 0.000 0.452 98 V N 6.865 126.752 119.914 -0.045 0.000 2.531 98 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 98 V C -0.720 175.327 176.094 -0.078 0.000 1.034 98 V CA -1.071 61.231 62.300 0.003 0.000 0.865 98 V CB 1.683 33.492 31.823 -0.022 0.000 0.995 98 V HN 0.572 nan 8.190 nan 0.000 0.424 99 V N 4.968 124.905 119.914 0.038 0.000 2.461 99 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 99 V C 0.581 176.629 176.094 -0.077 0.000 1.047 99 V CA -0.779 61.522 62.300 0.001 0.000 0.955 99 V CB 1.149 33.025 31.823 0.088 0.000 0.988 99 V HN 0.821 nan 8.190 nan 0.000 0.471 100 K N 2.963 123.282 120.400 -0.134 0.000 2.511 100 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 100 K C 0.222 176.678 176.600 -0.239 0.000 1.008 100 K CA 0.434 56.605 56.287 -0.192 0.000 1.050 100 K CB 0.372 32.742 32.500 -0.217 0.000 0.889 100 K HN 0.712 nan 8.250 nan 0.000 0.484 101 S N 2.173 117.654 115.700 -0.364 0.000 2.570 101 S HA 0.387 4.857 4.470 -0.000 0.000 0.286 101 S C 0.217 174.371 174.600 -0.744 0.000 1.099 101 S CA -0.867 57.114 58.200 -0.365 0.000 0.913 101 S CB 0.549 63.600 63.200 -0.247 0.000 1.085 101 S HN 0.474 nan 8.310 nan 0.000 0.480 102 F N 1.997 121.686 119.950 -0.434 0.000 2.604 102 F HA 0.231 4.758 4.527 -0.000 0.000 0.298 102 F C 1.457 176.978 175.800 -0.465 0.000 1.131 102 F CA 0.290 58.032 58.000 -0.430 0.000 1.457 102 F CB 0.074 38.986 39.000 -0.145 0.000 1.095 102 F HN 0.444 nan 8.300 nan 0.000 0.574 103 N N 0.117 118.643 118.700 -0.290 0.000 2.439 103 N HA 0.050 4.789 4.740 -0.000 0.000 0.249 103 N C -0.118 175.196 175.510 -0.326 0.000 1.003 103 N CA -0.185 52.758 53.050 -0.178 0.000 0.942 103 N CB 0.269 38.718 38.487 -0.064 0.000 1.115 103 N HN -0.028 nan 8.380 nan 0.000 0.505 104 F N 1.096 121.057 119.950 0.018 0.000 2.797 104 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 104 F C 1.524 177.331 175.800 0.013 0.000 1.130 104 F CA -0.225 57.775 58.000 0.001 0.000 1.387 104 F CB 0.307 39.303 39.000 -0.006 0.000 1.107 104 F HN 0.394 nan 8.300 nan 0.000 0.577 105 D N 0.598 121.068 120.400 0.116 0.000 2.123 105 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 105 D C 2.187 178.529 176.300 0.070 0.000 0.992 105 D CA 1.296 55.349 54.000 0.088 0.000 0.833 105 D CB -0.252 40.581 40.800 0.056 0.000 0.954 105 D HN 0.400 nan 8.370 nan 0.000 0.455 106 E N 0.006 120.229 120.200 0.039 0.000 2.031 106 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 106 E C 2.158 178.789 176.600 0.052 0.000 0.994 106 E CA 0.576 56.995 56.400 0.033 0.000 0.800 106 E CB -0.146 29.560 29.700 0.009 0.000 0.752 106 E HN 0.095 nan 8.360 nan 0.000 0.447 107 L N 1.571 122.835 121.223 0.068 0.000 2.013 107 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 107 L C 2.064 178.994 176.870 0.099 0.000 1.073 107 L CA 2.022 56.915 54.840 0.090 0.000 0.753 107 L CB -0.337 41.817 42.059 0.159 0.000 0.890 107 L HN 0.013 nan 8.230 nan 0.000 0.432 108 K N -0.563 119.914 120.400 0.129 0.000 2.097 108 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 108 K C 1.960 178.626 176.600 0.110 0.000 1.049 108 K CA 1.757 58.125 56.287 0.136 0.000 0.933 108 K CB -0.203 32.379 32.500 0.138 0.000 0.717 108 K HN 0.488 nan 8.250 nan 0.000 0.442 109 E N 0.773 121.022 120.200 0.082 0.000 2.051 109 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 109 E C 1.938 178.571 176.600 0.056 0.000 0.991 109 E CA 1.007 57.446 56.400 0.064 0.000 0.799 109 E CB 0.119 29.848 29.700 0.049 0.000 0.748 109 E HN 0.126 nan 8.360 nan 0.000 0.449 110 K N 0.547 120.976 120.400 0.048 0.000 2.097 110 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 110 K C 2.252 178.867 176.600 0.024 0.000 1.050 110 K CA 0.679 56.986 56.287 0.034 0.000 0.938 110 K CB -0.382 32.136 32.500 0.031 0.000 0.718 110 K HN 0.063 nan 8.250 nan 0.000 0.442 111 V N 2.114 122.044 119.914 0.027 0.000 2.261 111 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 111 V C 2.616 178.711 176.094 0.003 0.000 1.047 111 V CA 1.686 63.977 62.300 -0.015 0.000 1.015 111 V CB -0.410 31.397 31.823 -0.026 0.000 0.642 111 V HN 0.364 nan 8.190 nan 0.000 0.446 112 K N 0.428 120.878 120.400 0.083 0.000 2.044 112 K HA -0.290 4.029 4.320 -0.000 0.000 0.210 112 K C 2.335 178.972 176.600 0.062 0.000 1.049 112 K CA 2.202 58.557 56.287 0.113 0.000 0.927 112 K CB -0.257 32.315 32.500 0.119 0.000 0.713 112 K HN 0.407 nan 8.250 nan 0.000 0.443 113 K N 0.794 121.220 120.400 0.044 0.000 2.044 113 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 113 K C 2.211 178.823 176.600 0.022 0.000 1.049 113 K CA 1.542 57.847 56.287 0.031 0.000 0.927 113 K CB -0.144 32.372 32.500 0.026 0.000 0.713 113 K HN 0.206 nan 8.250 nan 0.000 0.443 114 L N 0.998 122.228 121.223 0.012 0.000 2.156 114 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 114 L C 1.324 178.196 176.870 0.003 0.000 1.095 114 L CA 0.290 55.133 54.840 0.004 0.000 0.770 114 L CB -0.134 41.922 42.059 -0.006 0.000 0.914 114 L HN 0.183 nan 8.230 nan 0.000 0.439 115 L N 0.000 121.221 121.223 -0.003 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.841 54.840 0.002 0.000 0.813 115 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502