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 1wt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYTFT SYWMHWVRQA PGQGLEWMGN DATA SEQUENCE IYPGSGGTNY AEKFKNRVTM TRDTSISTAY MELSRLRSDD TAVYYcARSG DATA SEQUENCE GPYFFDYWGQ GTLVT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 V N 3.133 122.934 119.914 -0.188 0.000 2.715 2 V HA 0.346 4.465 4.120 -0.002 0.000 0.299 2 V C 0.239 176.188 176.094 -0.243 0.000 1.054 2 V CA 0.471 62.578 62.300 -0.321 0.000 1.077 2 V CB 0.977 32.211 31.823 -0.981 0.000 0.972 2 V HN 0.801 nan 8.190 nan 0.000 0.484 3 Q N 4.412 124.175 119.800 -0.061 0.000 2.438 3 Q HA 0.611 4.950 4.340 -0.002 0.000 0.272 3 Q C -2.111 173.943 176.000 0.089 0.000 0.994 3 Q CA -0.932 54.889 55.803 0.029 0.000 0.887 3 Q CB 1.752 30.515 28.738 0.043 0.000 1.432 3 Q HN 0.533 nan 8.270 nan 0.000 0.392 4 L N 2.344 123.633 121.223 0.111 0.000 2.298 4 L HA 0.668 5.007 4.340 -0.002 0.000 0.284 4 L C -0.387 176.538 176.870 0.091 0.000 1.013 4 L CA -1.285 53.617 54.840 0.104 0.000 0.824 4 L CB 1.810 43.928 42.059 0.097 0.000 1.221 4 L HN 0.626 nan 8.230 nan 0.000 0.418 5 V N 0.677 120.631 119.914 0.066 0.000 2.357 5 V HA 0.501 4.620 4.120 -0.002 0.000 0.284 5 V C -0.190 175.944 176.094 0.067 0.000 1.018 5 V CA -0.680 61.659 62.300 0.066 0.000 0.841 5 V CB 1.122 32.974 31.823 0.048 0.000 0.991 5 V HN 0.798 nan 8.190 nan 0.000 0.437 6 Q N 2.701 122.554 119.800 0.089 0.000 2.199 6 Q HA 0.563 4.902 4.340 -0.002 0.000 0.232 6 Q C 0.477 176.536 176.000 0.098 0.000 0.969 6 Q CA -0.555 55.317 55.803 0.114 0.000 0.925 6 Q CB 1.619 30.444 28.738 0.144 0.000 1.198 6 Q HN 0.993 nan 8.270 nan 0.000 0.494 7 S N -0.472 115.296 115.700 0.113 0.000 2.600 7 S HA 0.420 4.889 4.470 -0.002 0.000 0.265 7 S C 0.474 175.113 174.600 0.064 0.000 1.325 7 S CA -0.622 57.629 58.200 0.085 0.000 1.002 7 S CB 0.580 63.836 63.200 0.093 0.000 0.921 7 S HN 0.704 nan 8.310 nan 0.000 0.554 8 G N -0.216 108.611 108.800 0.045 0.000 2.684 8 G HA2 0.489 4.448 3.960 -0.002 0.000 0.255 8 G HA3 0.489 4.448 3.960 -0.002 0.000 0.255 8 G C 0.221 175.135 174.900 0.025 0.000 1.219 8 G CA -0.495 44.624 45.100 0.033 0.000 0.901 8 G HN 1.218 nan 8.290 nan 0.000 0.548 9 A N -0.003 122.829 122.820 0.020 0.000 2.531 9 A HA 0.421 4.740 4.320 -0.002 0.000 0.236 9 A C 0.421 178.008 177.584 0.005 0.000 1.062 9 A CA 0.291 52.336 52.037 0.014 0.000 0.760 9 A CB 0.134 19.143 19.000 0.015 0.000 0.995 9 A HN 0.599 nan 8.150 nan 0.000 0.501 10 E N 1.096 121.294 120.200 -0.004 0.000 2.238 10 E HA 0.491 4.840 4.350 -0.002 0.000 0.267 10 E C -1.378 175.214 176.600 -0.014 0.000 0.887 10 E CA -0.769 55.621 56.400 -0.017 0.000 0.769 10 E CB 2.101 31.776 29.700 -0.042 0.000 1.187 10 E HN 0.331 nan 8.360 nan 0.000 0.416 11 V N 3.110 123.016 119.914 -0.014 0.000 2.417 11 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 11 V C -0.104 175.979 176.094 -0.018 0.000 1.024 11 V CA -0.728 61.566 62.300 -0.010 0.000 0.861 11 V CB 1.311 33.131 31.823 -0.005 0.000 0.985 11 V HN 0.452 nan 8.190 nan 0.000 0.436 12 K N 3.217 123.606 120.400 -0.018 0.000 2.422 12 K HA 0.559 4.878 4.320 -0.002 0.000 0.251 12 K C -0.871 175.720 176.600 -0.016 0.000 0.933 12 K CA -1.067 55.206 56.287 -0.025 0.000 0.798 12 K CB 2.746 35.221 32.500 -0.041 0.000 1.238 12 K HN 0.579 nan 8.250 nan 0.000 0.428 13 K N 1.429 121.820 120.400 -0.016 0.000 2.202 13 K HA 0.314 4.634 4.320 -0.002 0.000 0.264 13 K C -2.505 174.089 176.600 -0.010 0.000 1.010 13 K CA -1.646 54.634 56.287 -0.011 0.000 0.940 13 K CB -0.535 31.958 32.500 -0.011 0.000 0.983 13 K HN 0.177 nan 8.250 nan 0.000 0.475 14 P HA 0.059 nan 4.420 nan 0.000 0.267 14 P C 0.695 177.991 177.300 -0.007 0.000 1.200 14 P CA 0.697 63.795 63.100 -0.002 0.000 0.772 14 P CB 0.639 32.341 31.700 0.003 0.000 0.855 15 G N 0.501 109.296 108.800 -0.008 0.000 2.284 15 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.247 15 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.247 15 G C 0.546 175.434 174.900 -0.021 0.000 1.012 15 G CA 0.166 45.259 45.100 -0.012 0.000 0.618 15 G HN 0.854 nan 8.290 nan 0.000 0.521 16 A N -0.078 122.727 122.820 -0.025 0.000 2.250 16 A HA 0.868 5.187 4.320 -0.002 0.000 0.283 16 A C 0.817 178.371 177.584 -0.050 0.000 1.206 16 A CA 1.054 53.069 52.037 -0.036 0.000 0.840 16 A CB 0.618 19.596 19.000 -0.036 0.000 1.220 16 A HN 2.036 nan 8.150 nan 0.000 0.505 17 S N -1.823 113.838 115.700 -0.064 0.000 2.570 17 S HA 0.677 5.146 4.470 -0.002 0.000 0.286 17 S C -0.966 173.571 174.600 -0.106 0.000 1.099 17 S CA -0.514 57.633 58.200 -0.089 0.000 0.913 17 S CB 1.304 64.451 63.200 -0.088 0.000 1.085 17 S HN 1.739 nan 8.310 nan 0.000 0.480 18 V N 1.141 120.967 119.914 -0.147 0.000 2.735 18 V HA 0.739 4.858 4.120 -0.002 0.000 0.310 18 V C -1.255 174.724 176.094 -0.192 0.000 1.061 18 V CA -0.757 61.447 62.300 -0.162 0.000 0.913 18 V CB 1.934 33.641 31.823 -0.193 0.000 1.005 18 V HN 1.081 nan 8.190 nan 0.000 0.428 19 K N 5.035 125.343 120.400 -0.152 0.000 2.483 19 K HA 0.684 5.003 4.320 -0.002 0.000 0.256 19 K C -1.596 174.956 176.600 -0.080 0.000 0.961 19 K CA -0.514 55.687 56.287 -0.143 0.000 0.873 19 K CB 1.789 34.212 32.500 -0.128 0.000 1.107 19 K HN 0.578 nan 8.250 nan 0.000 0.432 20 V N 3.355 123.199 119.914 -0.117 0.000 2.481 20 V HA 0.302 4.421 4.120 -0.002 0.000 0.286 20 V C 0.031 176.242 176.094 0.195 0.000 1.042 20 V CA -0.654 61.648 62.300 0.003 0.000 0.928 20 V CB 1.388 33.183 31.823 -0.048 0.000 0.986 20 V HN 0.917 nan 8.190 nan 0.000 0.462 21 S N 3.081 118.950 115.700 0.282 0.000 2.593 21 S HA 0.639 5.108 4.470 -0.002 0.000 0.297 21 S C -0.557 174.188 174.600 0.241 0.000 1.112 21 S CA -0.722 57.638 58.200 0.268 0.000 1.043 21 S CB 1.644 65.008 63.200 0.273 0.000 1.054 21 S HN 0.915 nan 8.310 nan 0.000 0.516 22 c N 3.320 121.990 118.600 0.116 0.000 2.571 22 c HA 0.585 5.154 4.570 -0.002 0.000 0.343 22 c C -0.553 173.520 174.090 -0.028 0.000 1.082 22 c CA -0.592 55.779 56.329 0.070 0.000 1.339 22 c CB -0.153 42.356 42.510 -0.003 0.000 1.893 22 c HN 1.080 nan 8.230 nan 0.000 0.445 23 K N 4.618 124.999 120.400 -0.032 0.000 2.234 23 K HA 0.676 4.995 4.320 -0.002 0.000 0.277 23 K C -0.007 176.573 176.600 -0.033 0.000 1.038 23 K CA -0.074 56.159 56.287 -0.089 0.000 0.888 23 K CB 1.144 33.597 32.500 -0.078 0.000 1.091 23 K HN 0.844 nan 8.250 nan 0.000 0.467 24 A N 3.129 125.921 122.820 -0.046 0.000 2.289 24 A HA 0.356 4.675 4.320 -0.002 0.000 0.298 24 A C -0.483 177.060 177.584 -0.068 0.000 1.208 24 A CA -0.359 51.720 52.037 0.071 0.000 0.845 24 A CB 1.055 20.222 19.000 0.277 0.000 1.125 24 A HN 0.647 nan 8.150 nan 0.000 0.517 25 S N 1.077 116.788 115.700 0.019 0.000 2.599 25 S HA 0.673 5.142 4.470 -0.002 0.000 0.287 25 S C 0.770 175.402 174.600 0.054 0.000 1.105 25 S CA 0.589 58.774 58.200 -0.024 0.000 0.899 25 S CB 1.288 64.480 63.200 -0.014 0.000 1.100 25 S HN 2.484 nan 8.310 nan 0.000 0.482 26 G N 1.184 109.995 108.800 0.018 0.000 2.179 26 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.260 26 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.260 26 G C -0.276 174.717 174.900 0.155 0.000 0.977 26 G CA 1.209 46.345 45.100 0.059 0.000 0.641 26 G HN 1.763 nan 8.290 nan 0.000 0.533 27 Y N -2.542 117.756 120.300 -0.003 0.000 2.764 27 Y HA 0.698 5.247 4.550 -0.002 0.000 0.331 27 Y C -0.160 175.790 175.900 0.084 0.000 1.280 27 Y CA -0.772 57.356 58.100 0.046 0.000 1.065 27 Y CB 0.274 38.773 38.460 0.065 0.000 1.319 27 Y HN 0.156 nan 8.280 nan 0.000 0.453 28 T N 3.508 118.132 114.554 0.117 0.000 2.782 28 T HA 0.115 4.464 4.350 -0.002 0.000 0.298 28 T C 0.522 175.150 174.700 -0.121 0.000 0.944 28 T CA -0.138 61.938 62.100 -0.040 0.000 1.001 28 T CB -0.294 68.583 68.868 0.014 0.000 0.932 28 T HN 0.610 nan 8.240 nan 0.000 0.524 29 F N 4.028 123.674 119.950 -0.507 0.000 2.063 29 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 29 F C 2.513 178.206 175.800 -0.177 0.000 1.105 29 F CA 2.344 60.103 58.000 -0.401 0.000 1.215 29 F CB -0.669 38.129 39.000 -0.337 0.000 0.972 29 F HN 0.582 nan 8.300 nan 0.000 0.483 30 T N -2.290 112.121 114.554 -0.238 0.000 3.113 30 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 30 T C 1.932 176.323 174.700 -0.515 0.000 1.143 30 T CA 0.755 62.594 62.100 -0.436 0.000 1.090 30 T CB -0.860 67.858 68.868 -0.250 0.000 0.922 30 T HN 0.411 nan 8.240 nan 0.000 0.521 31 S N -0.256 115.187 115.700 -0.430 0.000 2.527 31 S HA 0.161 4.630 4.470 -0.002 0.000 0.222 31 S C 0.009 174.180 174.600 -0.715 0.000 0.985 31 S CA -0.489 57.352 58.200 -0.599 0.000 0.921 31 S CB -0.574 62.174 63.200 -0.753 0.000 0.772 31 S HN 0.669 nan 8.310 nan 0.000 0.529 32 Y N -1.450 118.736 120.300 -0.191 0.000 2.576 32 Y HA 0.576 5.125 4.550 -0.002 0.000 0.346 32 Y C -0.496 175.263 175.900 -0.236 0.000 1.018 32 Y CA -1.890 56.143 58.100 -0.111 0.000 1.050 32 Y CB 0.657 39.113 38.460 -0.007 0.000 1.280 32 Y HN 0.062 nan 8.280 nan 0.000 0.474 33 W N 2.476 123.814 121.300 0.064 0.000 2.170 33 W HA 0.392 5.051 4.660 -0.002 0.000 0.336 33 W C -0.114 176.313 176.519 -0.154 0.000 1.283 33 W CA -0.125 57.184 57.345 -0.061 0.000 1.224 33 W CB 0.638 30.023 29.460 -0.125 0.000 1.132 33 W HN 0.261 nan 8.180 nan 0.000 0.571 34 M N 3.453 123.097 119.600 0.074 0.000 2.181 34 M HA 0.312 4.792 4.480 -0.002 0.000 0.323 34 M C -1.236 175.046 176.300 -0.031 0.000 1.004 34 M CA -0.439 54.852 55.300 -0.014 0.000 0.941 34 M CB 0.543 33.112 32.600 -0.052 0.000 1.579 34 M HN 0.413 nan 8.290 nan 0.000 0.427 35 H N 2.352 121.470 119.070 0.081 0.000 2.517 35 H HA 0.658 5.213 4.556 -0.002 0.000 0.346 35 H C -1.573 173.619 175.328 -0.227 0.000 1.222 35 H CA 0.285 56.425 56.048 0.153 0.000 1.314 35 H CB 1.071 31.123 29.762 0.484 0.000 1.609 35 H HN 0.724 nan 8.280 nan 0.000 0.571 36 W N 0.827 122.159 121.300 0.053 0.000 2.647 36 W HA 0.546 5.204 4.660 -0.003 0.000 0.328 36 W C -1.446 175.010 176.519 -0.106 0.000 1.018 36 W CA -0.492 56.839 57.345 -0.023 0.000 1.245 36 W CB 1.456 30.897 29.460 -0.032 0.000 1.356 36 W HN 0.226 nan 8.180 nan 0.000 0.443 37 V N 4.048 124.069 119.914 0.179 0.000 2.735 37 V HA 0.655 4.774 4.120 -0.002 0.000 0.310 37 V C -0.230 175.996 176.094 0.220 0.000 1.061 37 V CA -1.346 61.046 62.300 0.153 0.000 0.913 37 V CB 1.987 33.858 31.823 0.080 0.000 1.005 37 V HN 0.533 nan 8.190 nan 0.000 0.428 38 R N 2.854 123.398 120.500 0.075 0.000 2.740 38 R HA 0.685 5.025 4.340 -0.002 0.000 0.282 38 R C -0.902 175.378 176.300 -0.033 0.000 0.969 38 R CA -0.793 55.219 56.100 -0.147 0.000 0.918 38 R CB 2.162 32.069 30.300 -0.656 0.000 1.175 38 R HN 0.701 nan 8.270 nan 0.000 0.464 39 Q N 2.822 122.598 119.800 -0.039 0.000 2.462 39 Q HA 0.419 4.758 4.340 -0.002 0.000 0.247 39 Q C -1.513 174.461 176.000 -0.044 0.000 1.044 39 Q CA -0.518 55.307 55.803 0.037 0.000 0.803 39 Q CB 1.575 30.427 28.738 0.190 0.000 1.190 39 Q HN 0.773 nan 8.270 nan 0.000 0.507 40 A N 5.252 128.054 122.820 -0.031 0.000 2.256 40 A HA 0.453 4.773 4.320 -0.002 0.000 0.317 40 A C -1.942 175.651 177.584 0.015 0.000 1.318 40 A CA -1.589 50.439 52.037 -0.015 0.000 0.894 40 A CB 0.769 19.773 19.000 0.006 0.000 1.165 40 A HN 0.675 nan 8.150 nan 0.000 0.525 41 P HA -0.267 nan 4.420 nan 0.000 0.220 41 P C 1.663 178.975 177.300 0.021 0.000 1.149 41 P CA 2.213 65.323 63.100 0.017 0.000 0.829 41 P CB 0.296 32.006 31.700 0.016 0.000 0.772 42 G N -1.518 107.297 108.800 0.026 0.000 2.434 42 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.214 42 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.214 42 G C 0.952 175.870 174.900 0.030 0.000 1.202 42 G CA 0.529 45.647 45.100 0.028 0.000 0.788 42 G HN 0.232 nan 8.290 nan 0.000 0.539 43 Q N 0.832 120.655 119.800 0.039 0.000 2.907 43 Q HA 0.374 4.713 4.340 -0.002 0.000 0.262 43 Q C 1.065 177.094 176.000 0.049 0.000 0.997 43 Q CA 0.209 56.037 55.803 0.043 0.000 0.797 43 Q CB 0.559 29.328 28.738 0.052 0.000 1.228 43 Q HN 0.433 nan 8.270 nan 0.000 0.466 44 G N 2.161 110.982 108.800 0.035 0.000 2.685 44 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.357 44 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.357 44 G C -0.191 174.738 174.900 0.048 0.000 1.272 44 G CA 0.448 45.567 45.100 0.032 0.000 0.972 44 G HN 0.435 nan 8.290 nan 0.000 0.550 45 L N 1.904 123.164 121.223 0.061 0.000 2.325 45 L HA 0.648 4.987 4.340 -0.002 0.000 0.278 45 L C 0.247 177.203 176.870 0.142 0.000 1.023 45 L CA -0.402 54.494 54.840 0.094 0.000 0.811 45 L CB 1.696 43.805 42.059 0.082 0.000 1.249 45 L HN 0.877 nan 8.230 nan 0.000 0.431 46 E N 1.210 121.521 120.200 0.186 0.000 2.291 46 E HA 0.201 4.550 4.350 -0.002 0.000 0.276 46 E C -1.626 175.185 176.600 0.352 0.000 0.896 46 E CA -0.880 55.683 56.400 0.271 0.000 0.774 46 E CB 0.999 30.872 29.700 0.287 0.000 1.227 46 E HN 0.439 nan 8.360 nan 0.000 0.413 47 W N 5.237 126.666 121.300 0.214 0.000 2.308 47 W HA 0.151 4.810 4.660 -0.001 0.000 0.324 47 W C 0.394 177.122 176.519 0.348 0.000 1.387 47 W CA 0.126 57.621 57.345 0.249 0.000 1.250 47 W CB 0.813 30.423 29.460 0.250 0.000 1.257 47 W HN 0.737 nan 8.180 nan 0.000 0.554 48 M N 4.443 123.945 119.600 -0.162 0.000 2.552 48 M HA 0.316 4.795 4.480 -0.002 0.000 0.264 48 M C 1.079 177.105 176.300 -0.457 0.000 1.159 48 M CA 1.158 56.380 55.300 -0.130 0.000 1.176 48 M CB 0.045 32.458 32.600 -0.312 0.000 1.327 48 M HN 0.570 nan 8.290 nan 0.000 0.481 49 G N 0.703 108.759 108.800 -1.241 0.000 2.327 49 G HA2 0.230 4.189 3.960 -0.002 0.000 0.291 49 G HA3 0.230 4.189 3.960 -0.002 0.000 0.291 49 G C -2.114 172.452 174.900 -0.557 0.000 1.290 49 G CA -0.822 43.519 45.100 -1.265 0.000 0.857 49 G HN 0.499 nan 8.290 nan 0.000 0.520 50 N N -1.765 116.953 118.700 0.030 0.000 2.825 50 N HA 0.741 5.480 4.740 -0.002 0.000 0.253 50 N C -1.488 174.278 175.510 0.426 0.000 1.426 50 N CA -1.111 52.135 53.050 0.326 0.000 0.851 50 N CB 2.795 41.488 38.487 0.342 0.000 1.470 50 N HN 0.859 nan 8.380 nan 0.000 0.517 51 I N -0.004 120.874 120.570 0.514 0.000 2.752 51 I HA 0.376 4.545 4.170 -0.002 0.000 0.295 51 I C -1.875 174.310 176.117 0.115 0.000 1.219 51 I CA -0.855 60.667 61.300 0.370 0.000 1.030 51 I CB 2.246 40.399 38.000 0.254 0.000 1.259 51 I HN 0.731 nan 8.210 nan 0.000 0.423 52 Y N 8.901 128.956 120.300 -0.409 0.000 2.434 52 Y HA 0.469 5.018 4.550 -0.001 0.000 0.341 52 Y C -2.078 173.569 175.900 -0.421 0.000 0.965 52 Y CA -2.106 55.501 58.100 -0.821 0.000 1.205 52 Y CB 1.163 38.884 38.460 -1.233 0.000 1.121 52 Y HN 0.414 nan 8.280 nan 0.000 0.507 53 P HA -0.209 nan 4.420 nan 0.000 0.218 53 P C 1.313 178.406 177.300 -0.345 0.000 1.147 53 P CA 2.251 65.050 63.100 -0.503 0.000 0.827 53 P CB 0.326 31.466 31.700 -0.935 0.000 0.778 54 G N -0.679 107.812 108.800 -0.514 0.000 2.425 54 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.213 54 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.213 54 G C 1.538 176.422 174.900 -0.026 0.000 1.201 54 G CA 1.075 46.052 45.100 -0.206 0.000 0.799 54 G HN 0.411 nan 8.290 nan 0.000 0.534 55 S N -0.708 115.040 115.700 0.080 0.000 2.535 55 S HA 0.375 4.844 4.470 -0.002 0.000 0.214 55 S C 1.754 176.379 174.600 0.042 0.000 0.980 55 S CA 1.007 59.244 58.200 0.060 0.000 0.907 55 S CB 0.205 63.440 63.200 0.058 0.000 0.790 55 S HN 1.599 nan 8.310 nan 0.000 0.510 56 G N 0.924 109.740 108.800 0.026 0.000 2.160 56 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.251 56 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.251 56 G C 0.388 175.326 174.900 0.063 0.000 1.008 56 G CA -0.125 45.002 45.100 0.044 0.000 0.724 56 G HN 1.069 nan 8.290 nan 0.000 0.514 57 G N -0.424 108.408 108.800 0.054 0.000 2.483 57 G HA2 0.713 4.672 3.960 -0.002 0.000 0.248 57 G HA3 0.713 4.672 3.960 -0.002 0.000 0.248 57 G C 0.306 175.300 174.900 0.155 0.000 1.248 57 G CA 0.949 46.100 45.100 0.085 0.000 0.838 57 G HN 1.556 nan 8.290 nan 0.000 0.566 58 T N -1.064 113.563 114.554 0.122 0.000 2.883 58 T HA 0.607 4.956 4.350 -0.002 0.000 0.301 58 T C -0.961 173.670 174.700 -0.114 0.000 1.158 58 T CA -1.199 60.907 62.100 0.011 0.000 1.007 58 T CB 2.248 70.946 68.868 -0.284 0.000 1.186 58 T HN 0.408 nan 8.240 nan 0.000 0.499 59 N N 1.013 119.614 118.700 -0.165 0.000 2.371 59 N HA 0.358 5.097 4.740 -0.002 0.000 0.291 59 N C -1.767 173.694 175.510 -0.082 0.000 1.053 59 N CA -0.456 52.577 53.050 -0.027 0.000 0.870 59 N CB 2.163 40.811 38.487 0.268 0.000 1.503 59 N HN 0.686 nan 8.380 nan 0.000 0.485 60 Y N 0.265 120.713 120.300 0.247 0.000 2.409 60 Y HA 0.586 5.135 4.550 -0.002 0.000 0.339 60 Y C 0.750 176.820 175.900 0.282 0.000 1.033 60 Y CA -1.209 56.994 58.100 0.171 0.000 1.094 60 Y CB 1.464 40.008 38.460 0.140 0.000 1.210 60 Y HN 0.484 nan 8.280 nan 0.000 0.456 61 A N 1.941 125.045 122.820 0.472 0.000 2.445 61 A HA 0.077 4.396 4.320 -0.002 0.000 0.242 61 A C 1.031 178.781 177.584 0.277 0.000 1.075 61 A CA -0.249 52.068 52.037 0.467 0.000 0.777 61 A CB 0.268 19.576 19.000 0.513 0.000 1.013 61 A HN 1.029 nan 8.150 nan 0.000 0.493 62 E N 0.654 120.960 120.200 0.177 0.000 2.118 62 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 62 E C 1.811 178.395 176.600 -0.027 0.000 0.992 62 E CA 1.704 58.155 56.400 0.085 0.000 0.804 62 E CB -0.043 29.693 29.700 0.059 0.000 0.741 62 E HN 0.743 nan 8.360 nan 0.000 0.458 63 K N -0.127 120.169 120.400 -0.173 0.000 2.152 63 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 63 K C 0.844 177.078 176.600 -0.610 0.000 1.048 63 K CA 1.261 57.260 56.287 -0.481 0.000 0.933 63 K CB 0.032 32.049 32.500 -0.804 0.000 0.721 63 K HN 0.134 nan 8.250 nan 0.000 0.447 64 F N -0.607 119.380 119.950 0.061 0.000 2.682 64 F HA 0.216 4.743 4.527 -0.001 0.000 0.308 64 F C 1.638 177.404 175.800 -0.058 0.000 1.093 64 F CA -0.620 57.383 58.000 0.005 0.000 1.244 64 F CB 0.417 39.419 39.000 0.003 0.000 1.052 64 F HN -0.156 nan 8.300 nan 0.000 0.573 65 K N 2.192 122.655 120.400 0.105 0.000 2.044 65 K HA -0.246 4.073 4.320 -0.002 0.000 0.210 65 K C 1.498 178.073 176.600 -0.041 0.000 1.049 65 K CA 2.355 58.669 56.287 0.045 0.000 0.927 65 K CB -0.457 32.116 32.500 0.123 0.000 0.713 65 K HN 0.348 nan 8.250 nan 0.000 0.443 66 N N -0.070 118.626 118.700 -0.007 0.000 2.521 66 N HA -0.114 4.625 4.740 -0.002 0.000 0.188 66 N C 0.554 176.043 175.510 -0.036 0.000 1.146 66 N CA 0.774 53.813 53.050 -0.018 0.000 0.893 66 N CB 0.039 38.526 38.487 -0.001 0.000 0.975 66 N HN 0.448 nan 8.380 nan 0.000 0.451 67 R N -1.801 118.671 120.500 -0.046 0.000 2.496 67 R HA 0.311 4.650 4.340 -0.002 0.000 0.369 67 R C -1.177 175.059 176.300 -0.107 0.000 0.896 67 R CA -0.293 55.775 56.100 -0.054 0.000 1.147 67 R CB 0.094 30.392 30.300 -0.003 0.000 1.697 67 R HN 0.000 nan 8.270 nan 0.000 0.518 68 V N 1.206 121.001 119.914 -0.198 0.000 2.680 68 V HA 0.558 4.677 4.120 -0.002 0.000 0.309 68 V C -0.465 175.336 176.094 -0.488 0.000 1.052 68 V CA -0.506 61.614 62.300 -0.301 0.000 0.908 68 V CB 2.068 33.727 31.823 -0.272 0.000 1.001 68 V HN 0.196 nan 8.190 nan 0.000 0.431 69 T N 5.285 119.644 114.554 -0.325 0.000 2.921 69 T HA 0.644 4.993 4.350 -0.002 0.000 0.297 69 T C -0.592 174.081 174.700 -0.046 0.000 1.013 69 T CA -0.405 61.581 62.100 -0.191 0.000 0.990 69 T CB 1.463 70.272 68.868 -0.098 0.000 1.023 69 T HN 0.491 nan 8.240 nan 0.000 0.447 70 M N 2.785 122.507 119.600 0.202 0.000 2.456 70 M HA 0.648 5.127 4.480 -0.002 0.000 0.324 70 M C 0.011 176.444 176.300 0.221 0.000 1.124 70 M CA -0.541 54.870 55.300 0.185 0.000 0.959 70 M CB 2.294 35.075 32.600 0.300 0.000 1.692 70 M HN 0.839 nan 8.290 nan 0.000 0.444 71 T N -0.651 114.044 114.554 0.236 0.000 2.754 71 T HA 0.901 5.250 4.350 -0.002 0.000 0.296 71 T C -1.290 173.607 174.700 0.328 0.000 1.205 71 T CA -1.123 61.130 62.100 0.255 0.000 1.009 71 T CB 2.188 71.188 68.868 0.220 0.000 1.368 71 T HN 0.779 nan 8.240 nan 0.000 0.509 72 R N 0.584 121.266 120.500 0.303 0.000 2.629 72 R HA 0.539 4.878 4.340 -0.002 0.000 0.266 72 R C -2.571 173.878 176.300 0.248 0.000 1.051 72 R CA -0.528 55.747 56.100 0.291 0.000 0.895 72 R CB 1.326 31.817 30.300 0.317 0.000 1.246 72 R HN 0.755 nan 8.270 nan 0.000 0.459 73 D N 1.862 122.364 120.400 0.171 0.000 2.462 73 D HA 0.272 4.911 4.640 -0.002 0.000 0.249 73 D C 0.080 176.347 176.300 -0.055 0.000 1.117 73 D CA -0.361 53.698 54.000 0.099 0.000 0.900 73 D CB 1.349 42.239 40.800 0.150 0.000 1.039 73 D HN 0.530 nan 8.370 nan 0.000 0.516 74 T N 0.490 115.060 114.554 0.027 0.000 2.849 74 T HA -0.185 4.164 4.350 -0.002 0.000 0.270 74 T C 1.940 176.574 174.700 -0.109 0.000 1.066 74 T CA 1.654 63.752 62.100 -0.004 0.000 1.130 74 T CB -0.060 68.866 68.868 0.096 0.000 0.864 74 T HN 0.492 nan 8.240 nan 0.000 0.481 75 S N 2.191 117.847 115.700 -0.073 0.000 2.402 75 S HA -0.045 4.424 4.470 -0.002 0.000 0.229 75 S C 1.782 176.310 174.600 -0.121 0.000 1.021 75 S CA 0.930 59.085 58.200 -0.075 0.000 0.974 75 S CB -0.737 62.441 63.200 -0.038 0.000 0.800 75 S HN 0.810 nan 8.310 nan 0.000 0.484 76 I N -2.802 117.668 120.570 -0.167 0.000 3.936 76 I HA 0.451 4.620 4.170 -0.002 0.000 0.330 76 I C -0.208 175.688 176.117 -0.369 0.000 1.509 76 I CA -0.597 60.586 61.300 -0.195 0.000 1.126 76 I CB -0.055 37.880 38.000 -0.109 0.000 1.115 76 I HN 0.029 nan 8.210 nan 0.000 0.424 77 S N 1.444 116.773 115.700 -0.617 0.000 3.447 77 S HA -0.154 4.315 4.470 -0.002 0.000 0.371 77 S C 0.144 174.034 174.600 -1.183 0.000 0.951 77 S CA 1.165 58.558 58.200 -1.346 0.000 1.269 77 S CB -1.784 60.886 63.200 -0.884 0.000 0.919 77 S HN 0.781 nan 8.310 nan 0.000 0.516 78 T N 1.217 115.251 114.554 -0.865 0.000 2.921 78 T HA 0.715 5.064 4.350 -0.002 0.000 0.297 78 T C -0.019 174.462 174.700 -0.366 0.000 1.013 78 T CA -0.009 61.786 62.100 -0.507 0.000 0.990 78 T CB 1.945 70.544 68.868 -0.449 0.000 1.023 78 T HN 0.618 nan 8.240 nan 0.000 0.447 79 A N 2.562 125.294 122.820 -0.148 0.000 2.306 79 A HA 0.884 5.203 4.320 -0.002 0.000 0.330 79 A C -1.591 175.937 177.584 -0.095 0.000 1.146 79 A CA -0.608 51.478 52.037 0.081 0.000 0.827 79 A CB 0.661 19.894 19.000 0.389 0.000 1.178 79 A HN 0.783 nan 8.150 nan 0.000 0.490 80 Y N 0.494 121.000 120.300 0.342 0.000 2.477 80 Y HA 0.636 5.185 4.550 -0.002 0.000 0.347 80 Y C -0.035 175.714 175.900 -0.252 0.000 0.981 80 Y CA -0.913 57.239 58.100 0.087 0.000 1.033 80 Y CB 2.250 40.719 38.460 0.016 0.000 1.245 80 Y HN 0.575 nan 8.280 nan 0.000 0.455 81 M N 3.442 122.719 119.600 -0.538 0.000 2.151 81 M HA 0.342 4.821 4.480 -0.002 0.000 0.290 81 M C -1.613 174.391 176.300 -0.492 0.000 0.965 81 M CA -0.433 54.364 55.300 -0.838 0.000 0.930 81 M CB 1.556 33.050 32.600 -1.843 0.000 1.560 81 M HN 0.947 nan 8.290 nan 0.000 0.438 82 E N 5.076 125.082 120.200 -0.323 0.000 2.145 82 E HA 0.497 4.846 4.350 -0.002 0.000 0.270 82 E C -1.931 174.515 176.600 -0.257 0.000 0.906 82 E CA -0.492 55.755 56.400 -0.254 0.000 0.761 82 E CB 1.755 31.350 29.700 -0.174 0.000 1.116 82 E HN 0.831 nan 8.360 nan 0.000 0.408 83 L N 3.922 124.987 121.223 -0.263 0.000 2.305 83 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 83 L C -0.902 175.878 176.870 -0.150 0.000 1.013 83 L CA -0.312 54.399 54.840 -0.216 0.000 0.819 83 L CB 1.492 43.388 42.059 -0.272 0.000 1.227 83 L HN 0.585 nan 8.230 nan 0.000 0.417 84 S N 3.595 119.233 115.700 -0.103 0.000 2.745 84 S HA 0.541 5.010 4.470 -0.002 0.000 0.292 84 S C -0.372 174.203 174.600 -0.042 0.000 1.133 84 S CA -0.790 57.366 58.200 -0.075 0.000 0.998 84 S CB 1.492 64.651 63.200 -0.069 0.000 1.087 84 S HN 0.699 nan 8.310 nan 0.000 0.551 85 R N 0.298 120.778 120.500 -0.034 0.000 3.205 85 R HA -0.156 4.183 4.340 -0.002 0.000 0.249 85 R C -0.901 175.397 176.300 -0.003 0.000 0.937 85 R CA 0.010 56.101 56.100 -0.015 0.000 0.641 85 R CB -2.005 28.290 30.300 -0.008 0.000 1.114 85 R HN 0.453 nan 8.270 nan 0.000 0.451 86 L N 1.017 122.233 121.223 -0.012 0.000 2.483 86 L HA 0.121 4.460 4.340 -0.002 0.000 0.276 86 L C 1.083 177.964 176.870 0.018 0.000 1.213 86 L CA 0.661 55.502 54.840 0.001 0.000 0.843 86 L CB 0.293 42.340 42.059 -0.020 0.000 1.107 86 L HN 0.283 nan 8.230 nan 0.000 0.487 87 R N 0.715 121.238 120.500 0.038 0.000 2.855 87 R HA 0.322 4.661 4.340 -0.002 0.000 0.266 87 R C 0.589 176.918 176.300 0.049 0.000 1.034 87 R CA -0.838 55.286 56.100 0.040 0.000 0.944 87 R CB 1.353 31.681 30.300 0.047 0.000 1.219 87 R HN 0.414 nan 8.270 nan 0.000 0.474 88 S N 0.935 116.660 115.700 0.041 0.000 2.402 88 S HA -0.206 4.263 4.470 -0.002 0.000 0.233 88 S C 1.133 175.768 174.600 0.058 0.000 1.030 88 S CA 2.274 60.500 58.200 0.043 0.000 1.003 88 S CB -0.397 62.823 63.200 0.033 0.000 0.813 88 S HN 0.789 nan 8.310 nan 0.000 0.477 89 D N 0.560 121.000 120.400 0.067 0.000 2.350 89 D HA -0.089 4.550 4.640 -0.002 0.000 0.216 89 D C 0.814 177.184 176.300 0.117 0.000 0.968 89 D CA 0.729 54.778 54.000 0.082 0.000 0.894 89 D CB -0.270 40.579 40.800 0.082 0.000 0.909 89 D HN 0.237 nan 8.370 nan 0.000 0.520 90 D N -0.148 120.332 120.400 0.134 0.000 2.349 90 D HA -0.017 4.622 4.640 -0.002 0.000 0.215 90 D C 0.095 176.528 176.300 0.223 0.000 1.016 90 D CA 0.397 54.521 54.000 0.206 0.000 0.870 90 D CB -0.167 40.738 40.800 0.175 0.000 0.917 90 D HN 0.139 nan 8.370 nan 0.000 0.524 91 T N 1.637 116.272 114.554 0.135 0.000 2.765 91 T HA 0.437 4.786 4.350 -0.002 0.000 0.284 91 T C 0.249 175.010 174.700 0.101 0.000 0.946 91 T CA 0.063 62.233 62.100 0.117 0.000 1.185 91 T CB 0.533 69.442 68.868 0.069 0.000 0.887 91 T HN 0.160 nan 8.240 nan 0.000 0.532 92 A N 3.220 126.121 122.820 0.134 0.000 2.490 92 A HA 0.594 4.913 4.320 -0.002 0.000 0.292 92 A C -1.236 176.339 177.584 -0.015 0.000 1.047 92 A CA -0.851 51.174 52.037 -0.020 0.000 0.632 92 A CB 0.757 19.629 19.000 -0.213 0.000 1.323 92 A HN 0.521 nan 8.150 nan 0.000 0.448 93 V N 1.129 120.949 119.914 -0.157 0.000 2.407 93 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 93 V C -1.139 174.718 176.094 -0.395 0.000 1.037 93 V CA -0.120 62.056 62.300 -0.205 0.000 0.900 93 V CB 0.473 32.118 31.823 -0.296 0.000 0.983 93 V HN 0.631 nan 8.190 nan 0.000 0.459 94 Y N 4.414 124.579 120.300 -0.225 0.000 2.330 94 Y HA 0.624 5.174 4.550 -0.001 0.000 0.336 94 Y C -0.327 175.523 175.900 -0.084 0.000 1.036 94 Y CA -0.739 57.330 58.100 -0.051 0.000 1.125 94 Y CB 1.175 39.666 38.460 0.051 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.469 95 Y N 1.624 122.116 120.300 0.320 0.000 2.409 95 Y HA 0.552 5.102 4.550 -0.001 0.000 0.343 95 Y C 0.088 175.977 175.900 -0.018 0.000 0.973 95 Y CA -1.414 56.820 58.100 0.224 0.000 1.064 95 Y CB 1.283 39.951 38.460 0.347 0.000 1.207 95 Y HN 0.694 nan 8.280 nan 0.000 0.452 96 c N 0.678 119.151 118.600 -0.212 0.000 2.365 96 c HA 1.013 5.582 4.570 -0.002 0.000 0.349 96 c C 0.011 173.839 174.090 -0.438 0.000 1.191 96 c CA -0.842 54.974 56.329 -0.855 0.000 2.114 96 c CB 0.356 42.051 42.510 -1.359 0.000 2.367 96 c HN 1.027 nan 8.230 nan 0.000 0.530 97 A N 2.241 124.777 122.820 -0.475 0.000 2.513 97 A HA 0.742 5.061 4.320 -0.002 0.000 0.296 97 A C -0.658 176.850 177.584 -0.127 0.000 1.052 97 A CA -0.476 51.273 52.037 -0.481 0.000 0.714 97 A CB 1.110 19.350 19.000 -1.267 0.000 1.279 97 A HN 0.976 nan 8.150 nan 0.000 0.397 98 R N 1.509 121.964 120.500 -0.075 0.000 2.459 98 R HA 0.533 4.872 4.340 -0.002 0.000 0.281 98 R C 0.159 176.491 176.300 0.052 0.000 1.050 98 R CA 0.354 56.461 56.100 0.012 0.000 1.055 98 R CB 1.157 31.393 30.300 -0.106 0.000 1.045 98 R HN 0.976 nan 8.270 nan 0.000 0.495 99 S N 1.158 116.919 115.700 0.102 0.000 2.565 99 S HA 0.290 4.759 4.470 -0.002 0.000 0.274 99 S C 0.839 175.360 174.600 -0.131 0.000 1.309 99 S CA -0.406 57.816 58.200 0.037 0.000 1.043 99 S CB 1.707 64.962 63.200 0.091 0.000 0.939 99 S HN 0.717 nan 8.310 nan 0.000 0.504 100 G N 0.345 109.140 108.800 -0.009 0.000 3.434 100 G HA2 0.527 4.486 3.960 -0.002 0.000 0.258 100 G HA3 0.527 4.486 3.960 -0.002 0.000 0.258 100 G C 0.904 175.673 174.900 -0.218 0.000 1.128 100 G CA 0.016 45.121 45.100 0.008 0.000 0.792 100 G HN 1.605 nan 8.290 nan 0.000 0.539 101 G N 1.271 109.964 108.800 -0.178 0.000 3.692 101 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.265 101 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.265 101 G C -0.544 174.159 174.900 -0.328 0.000 1.733 101 G CA 0.182 45.166 45.100 -0.192 0.000 1.144 101 G HN 0.296 nan 8.290 nan 0.000 0.602 102 P HA 0.191 nan 4.420 nan 0.000 0.237 102 P C -0.284 176.834 177.300 -0.302 0.000 1.178 102 P CA 1.394 64.255 63.100 -0.398 0.000 0.766 102 P CB -0.189 31.274 31.700 -0.396 0.000 0.876 103 Y N -4.827 115.448 120.300 -0.042 0.000 2.512 103 Y HA 0.462 5.011 4.550 -0.002 0.000 0.348 103 Y C 0.932 176.761 175.900 -0.118 0.000 0.990 103 Y CA -1.992 56.089 58.100 -0.032 0.000 1.033 103 Y CB -0.328 38.109 38.460 -0.038 0.000 1.259 103 Y HN -0.402 nan 8.280 nan 0.000 0.461 104 F N 0.631 120.453 119.950 -0.214 0.000 2.113 104 F HA 0.126 4.652 4.527 -0.002 0.000 0.297 104 F C 0.321 175.704 175.800 -0.694 0.000 1.103 104 F CA 1.230 58.844 58.000 -0.645 0.000 1.248 104 F CB 0.010 38.252 39.000 -1.263 0.000 0.999 104 F HN 0.352 nan 8.300 nan 0.000 0.475 105 F N -0.457 119.539 119.950 0.077 0.000 2.564 105 F HA 0.216 4.742 4.527 -0.001 0.000 0.368 105 F C 0.795 176.512 175.800 -0.138 0.000 1.127 105 F CA -0.939 56.965 58.000 -0.161 0.000 1.170 105 F CB 0.481 39.280 39.000 -0.335 0.000 1.397 105 F HN -0.221 nan 8.300 nan 0.000 0.493 106 D N 1.756 122.135 120.400 -0.035 0.000 2.075 106 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 106 D C -0.121 175.943 176.300 -0.392 0.000 0.985 106 D CA 1.910 55.757 54.000 -0.255 0.000 0.834 106 D CB 0.163 40.885 40.800 -0.130 0.000 0.987 106 D HN 0.307 nan 8.370 nan 0.000 0.452 107 Y N -1.716 118.536 120.300 -0.081 0.000 2.446 107 Y HA 0.432 4.981 4.550 -0.001 0.000 0.345 107 Y C -0.598 175.288 175.900 -0.023 0.000 0.984 107 Y CA -1.040 57.067 58.100 0.012 0.000 1.058 107 Y CB 1.427 39.852 38.460 -0.059 0.000 1.220 107 Y HN -0.132 nan 8.280 nan 0.000 0.455 108 W N 0.688 122.048 121.300 0.100 0.000 2.706 108 W HA 0.683 5.342 4.660 -0.002 0.000 0.346 108 W C 0.379 176.953 176.519 0.092 0.000 1.071 108 W CA -1.064 56.307 57.345 0.044 0.000 1.206 108 W CB 1.365 30.788 29.460 -0.061 0.000 1.413 108 W HN 0.687 nan 8.180 nan 0.000 0.542 109 G N 1.134 110.122 108.800 0.313 0.000 2.616 109 G HA2 0.188 4.147 3.960 -0.002 0.000 0.268 109 G HA3 0.188 4.147 3.960 -0.002 0.000 0.268 109 G C 0.669 175.764 174.900 0.326 0.000 1.213 109 G CA -0.380 44.863 45.100 0.239 0.000 0.926 109 G HN 0.529 nan 8.290 nan 0.000 0.523 110 Q N -0.277 119.662 119.800 0.232 0.000 2.435 110 Q HA 0.216 4.555 4.340 -0.002 0.000 0.207 110 Q C 0.820 176.962 176.000 0.237 0.000 0.956 110 Q CA 0.981 56.917 55.803 0.222 0.000 0.917 110 Q CB -0.357 28.461 28.738 0.134 0.000 0.997 110 Q HN 1.833 nan 8.270 nan 0.000 0.497 111 G N 0.231 109.139 108.800 0.181 0.000 2.712 111 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.686 111 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.686 111 G C -0.944 173.900 174.900 -0.093 0.000 1.181 111 G CA -0.287 44.700 45.100 -0.187 0.000 0.762 111 G HN 0.181 nan 8.290 nan 0.000 0.641 112 T N 2.215 116.720 114.554 -0.082 0.000 2.815 112 T HA 0.515 4.864 4.350 -0.002 0.000 0.289 112 T C 0.141 174.869 174.700 0.047 0.000 1.000 112 T CA -0.438 61.679 62.100 0.029 0.000 0.958 112 T CB 1.543 70.474 68.868 0.106 0.000 0.944 112 T HN 1.047 nan 8.240 nan 0.000 0.442 113 L N 5.444 126.683 121.223 0.026 0.000 2.319 113 L HA 0.609 4.948 4.340 -0.002 0.000 0.280 113 L C -0.866 176.043 176.870 0.066 0.000 1.099 113 L CA 0.098 54.968 54.840 0.049 0.000 0.828 113 L CB 0.512 42.584 42.059 0.022 0.000 1.150 113 L HN 0.424 nan 8.230 nan 0.000 0.442 114 V N 4.899 124.884 119.914 0.118 0.000 2.483 114 V HA 0.660 4.779 4.120 -0.002 0.000 0.297 114 V C 0.088 176.230 176.094 0.080 0.000 1.027 114 V CA -0.038 62.296 62.300 0.057 0.000 0.855 114 V CB 1.776 33.572 31.823 -0.046 0.000 0.995 114 V HN 0.997 nan 8.190 nan 0.000 0.424 115 T N 0.000 114.576 114.554 0.037 0.000 3.816 115 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 115 T CA 0.000 62.123 62.100 0.038 0.000 1.349 115 T CB 0.000 68.886 68.868 0.029 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658