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 1mhp_1_X DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS RYTMSWVRQA PGKGLEWVAT DATA SEQUENCE ISGGGHTYYL DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcTRGFG DATA SEQUENCE DGGYFDVWGQ GTLVTVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 V N 3.774 123.728 119.914 0.067 0.000 2.508 2 V HA 0.232 4.352 4.120 0.000 0.000 0.281 2 V C 0.208 176.346 176.094 0.073 0.000 1.041 2 V CA 0.542 62.902 62.300 0.101 0.000 1.016 2 V CB 0.817 32.635 31.823 -0.007 0.000 0.984 2 V HN 0.567 nan 8.190 nan 0.000 0.478 3 Q N 4.642 124.518 119.800 0.126 0.000 2.522 3 Q HA 0.718 5.058 4.340 0.000 0.000 0.285 3 Q C -2.226 173.832 176.000 0.097 0.000 0.982 3 Q CA -1.161 54.692 55.803 0.085 0.000 0.805 3 Q CB 2.101 30.873 28.738 0.056 0.000 1.457 3 Q HN 0.364 nan 8.270 nan 0.000 0.394 4 L N 1.620 122.879 121.223 0.060 0.000 2.349 4 L HA 0.572 4.912 4.340 0.000 0.000 0.278 4 L C -0.961 175.924 176.870 0.025 0.000 0.996 4 L CA -0.869 53.987 54.840 0.026 0.000 0.825 4 L CB 1.709 43.764 42.059 -0.006 0.000 1.243 4 L HN 0.648 nan 8.230 nan 0.000 0.412 5 V N 4.780 124.697 119.914 0.004 0.000 2.304 5 V HA 0.481 4.601 4.120 0.000 0.000 0.278 5 V C 0.100 176.212 176.094 0.029 0.000 1.018 5 V CA -0.333 61.981 62.300 0.023 0.000 0.814 5 V CB 1.048 32.879 31.823 0.013 0.000 1.021 5 V HN 0.884 nan 8.190 nan 0.000 0.440 6 E N 5.285 125.527 120.200 0.071 0.000 2.312 6 E HA 0.796 5.146 4.350 0.000 0.000 0.259 6 E C -0.327 176.334 176.600 0.102 0.000 1.122 6 E CA -0.631 55.842 56.400 0.122 0.000 0.922 6 E CB 1.545 31.378 29.700 0.221 0.000 1.109 6 E HN 0.727 nan 8.360 nan 0.000 0.442 7 S N -1.693 114.074 115.700 0.112 0.000 2.611 7 S HA 0.660 5.131 4.470 0.000 0.000 0.268 7 S C 0.418 175.050 174.600 0.053 0.000 1.156 7 S CA -0.480 57.761 58.200 0.069 0.000 0.817 7 S CB 1.325 64.556 63.200 0.051 0.000 1.122 7 S HN 1.176 nan 8.310 nan 0.000 0.466 8 G N -0.393 108.417 108.800 0.017 0.000 2.211 8 G HA2 0.063 4.024 3.960 0.000 0.000 0.201 8 G HA3 0.063 4.024 3.960 0.000 0.000 0.201 8 G C 0.504 175.375 174.900 -0.048 0.000 0.997 8 G CA -0.092 44.993 45.100 -0.026 0.000 0.652 8 G HN 1.645 nan 8.290 nan 0.000 0.500 9 G N 0.697 109.488 108.800 -0.015 0.000 2.372 9 G HA2 0.666 4.626 3.960 0.000 0.000 0.286 9 G HA3 0.666 4.626 3.960 0.000 0.000 0.286 9 G C 0.469 175.364 174.900 -0.007 0.000 1.153 9 G CA 0.818 45.913 45.100 -0.008 0.000 0.985 9 G HN 1.288 nan 8.290 nan 0.000 0.429 10 G N 0.888 109.676 108.800 -0.020 0.000 2.911 10 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 10 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 10 G C -1.494 173.398 174.900 -0.014 0.000 1.283 10 G CA -0.774 44.317 45.100 -0.015 0.000 0.805 10 G HN 0.827 nan 8.290 nan 0.000 0.548 11 L N 0.627 121.842 121.223 -0.013 0.000 2.322 11 L HA 0.847 5.187 4.340 0.000 0.000 0.279 11 L C -0.067 176.790 176.870 -0.020 0.000 1.036 11 L CA -1.043 53.791 54.840 -0.010 0.000 0.807 11 L CB 1.598 43.654 42.059 -0.004 0.000 1.226 11 L HN 1.004 nan 8.230 nan 0.000 0.433 12 V N 1.411 121.314 119.914 -0.019 0.000 3.120 12 V HA 0.594 4.714 4.120 0.000 0.000 0.303 12 V C -0.764 175.322 176.094 -0.015 0.000 1.238 12 V CA -0.925 61.360 62.300 -0.026 0.000 1.008 12 V CB 1.537 33.334 31.823 -0.045 0.000 1.064 12 V HN 0.873 nan 8.190 nan 0.000 0.434 13 Q N 1.655 121.445 119.800 -0.016 0.000 2.260 13 Q HA 0.481 4.821 4.340 0.000 0.000 0.238 13 Q C -2.527 173.469 176.000 -0.006 0.000 0.948 13 Q CA -1.776 54.022 55.803 -0.009 0.000 0.895 13 Q CB 0.946 29.678 28.738 -0.010 0.000 1.218 13 Q HN 0.563 nan 8.270 nan 0.000 0.470 14 P HA -0.127 nan 4.420 nan 0.000 0.266 14 P C 0.533 177.832 177.300 -0.001 0.000 1.186 14 P CA 1.349 64.452 63.100 0.005 0.000 0.767 14 P CB 0.263 31.967 31.700 0.007 0.000 0.820 15 G N 1.124 109.926 108.800 0.003 0.000 2.257 15 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 15 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 15 G C 0.752 175.643 174.900 -0.015 0.000 0.984 15 G CA 0.167 45.265 45.100 -0.003 0.000 0.626 15 G HN 0.907 nan 8.290 nan 0.000 0.540 16 G N -0.366 108.421 108.800 -0.021 0.000 2.684 16 G HA2 0.494 4.454 3.960 0.000 0.000 0.255 16 G HA3 0.494 4.454 3.960 0.000 0.000 0.255 16 G C 0.153 175.017 174.900 -0.060 0.000 1.219 16 G CA 1.017 46.094 45.100 -0.039 0.000 0.901 16 G HN 1.195 nan 8.290 nan 0.000 0.548 17 S N -1.164 114.487 115.700 -0.081 0.000 2.503 17 S HA 0.660 5.131 4.470 0.000 0.000 0.301 17 S C -1.212 173.298 174.600 -0.150 0.000 1.087 17 S CA -0.630 57.498 58.200 -0.120 0.000 1.042 17 S CB 1.232 64.366 63.200 -0.110 0.000 1.043 17 S HN 0.724 nan 8.310 nan 0.000 0.489 18 L N 4.189 125.280 121.223 -0.220 0.000 2.526 18 L HA 0.600 4.940 4.340 0.000 0.000 0.263 18 L C -0.974 175.701 176.870 -0.325 0.000 0.943 18 L CA -0.250 54.447 54.840 -0.239 0.000 0.859 18 L CB 1.987 43.909 42.059 -0.229 0.000 1.313 18 L HN 0.795 nan 8.230 nan 0.000 0.406 19 R N 5.403 125.744 120.500 -0.265 0.000 2.337 19 R HA 0.657 4.997 4.340 0.000 0.000 0.319 19 R C -1.587 174.576 176.300 -0.229 0.000 0.954 19 R CA -0.630 55.300 56.100 -0.284 0.000 0.840 19 R CB 0.887 31.053 30.300 -0.223 0.000 1.164 19 R HN 0.764 nan 8.270 nan 0.000 0.472 20 L N 3.765 124.774 121.223 -0.356 0.000 2.305 20 L HA 0.348 4.688 4.340 0.000 0.000 0.281 20 L C 0.453 177.293 176.870 -0.050 0.000 1.085 20 L CA -0.377 54.301 54.840 -0.269 0.000 0.813 20 L CB 1.547 43.277 42.059 -0.549 0.000 1.157 20 L HN 0.733 nan 8.230 nan 0.000 0.436 21 S N 2.022 117.825 115.700 0.170 0.000 2.689 21 S HA 0.735 5.205 4.470 0.000 0.000 0.306 21 S C -0.691 174.066 174.600 0.263 0.000 1.104 21 S CA -0.792 57.570 58.200 0.271 0.000 0.973 21 S CB 2.214 65.581 63.200 0.279 0.000 1.121 21 S HN 0.797 nan 8.310 nan 0.000 0.523 22 c N 1.469 120.123 118.600 0.089 0.000 2.924 22 c HA 0.747 5.318 4.570 0.000 0.000 0.400 22 c C -0.194 173.801 174.090 -0.158 0.000 1.032 22 c CA 0.078 56.418 56.329 0.019 0.000 1.236 22 c CB -0.082 42.432 42.510 0.008 0.000 1.660 22 c HN 1.353 nan 8.230 nan 0.000 0.510 23 A N 4.198 126.928 122.820 -0.149 0.000 2.310 23 A HA 0.910 5.230 4.320 0.000 0.000 0.299 23 A C 0.273 177.717 177.584 -0.232 0.000 1.147 23 A CA 0.344 52.239 52.037 -0.237 0.000 0.818 23 A CB 0.895 19.798 19.000 -0.162 0.000 1.096 23 A HN 2.273 nan 8.150 nan 0.000 0.495 24 A N 1.237 123.833 122.820 -0.375 0.000 2.384 24 A HA 0.919 5.240 4.320 0.000 0.000 0.312 24 A C -0.026 177.369 177.584 -0.314 0.000 1.113 24 A CA 0.099 51.963 52.037 -0.289 0.000 0.779 24 A CB 1.248 20.011 19.000 -0.394 0.000 1.307 24 A HN 2.252 nan 8.150 nan 0.000 0.436 25 S N -0.986 114.607 115.700 -0.178 0.000 2.565 25 S HA 0.677 5.147 4.470 0.000 0.000 0.269 25 S C 0.180 174.799 174.600 0.032 0.000 1.153 25 S CA 0.149 58.261 58.200 -0.147 0.000 0.835 25 S CB 0.956 64.114 63.200 -0.069 0.000 1.122 25 S HN 2.686 nan 8.310 nan 0.000 0.462 26 G N 0.491 109.316 108.800 0.041 0.000 2.171 26 G HA2 0.182 4.142 3.960 0.000 0.000 0.238 26 G HA3 0.182 4.142 3.960 0.000 0.000 0.238 26 G C -0.227 174.914 174.900 0.402 0.000 1.039 26 G CA 0.406 45.621 45.100 0.191 0.000 0.759 26 G HN 2.229 nan 8.290 nan 0.000 0.501 27 F N -4.044 115.925 119.950 0.032 0.000 2.791 27 F HA 0.468 4.995 4.527 0.000 0.000 0.322 27 F C -0.248 175.661 175.800 0.181 0.000 1.117 27 F CA -0.892 57.158 58.000 0.084 0.000 0.953 27 F CB -0.049 38.908 39.000 -0.073 0.000 1.254 27 F HN 0.128 nan 8.300 nan 0.000 0.461 28 T N 4.441 119.215 114.554 0.366 0.000 3.058 28 T HA 0.030 4.380 4.350 0.000 0.000 0.249 28 T C 0.994 175.915 174.700 0.368 0.000 0.949 28 T CA 0.305 62.561 62.100 0.260 0.000 1.204 28 T CB -0.704 68.304 68.868 0.233 0.000 0.963 28 T HN 0.573 nan 8.240 nan 0.000 0.634 29 F N 3.792 123.652 119.950 -0.150 0.000 2.045 29 F HA -0.295 4.232 4.527 0.000 0.000 0.297 29 F C 2.574 178.476 175.800 0.171 0.000 1.114 29 F CA 2.353 60.294 58.000 -0.098 0.000 1.207 29 F CB -0.868 37.965 39.000 -0.277 0.000 0.964 29 F HN 0.584 nan 8.300 nan 0.000 0.486 30 S N 0.017 115.751 115.700 0.056 0.000 2.428 30 S HA -0.346 4.124 4.470 0.000 0.000 0.240 30 S C 2.217 176.772 174.600 -0.074 0.000 1.036 30 S CA 1.586 59.754 58.200 -0.052 0.000 1.009 30 S CB -0.948 62.272 63.200 0.034 0.000 0.803 30 S HN 0.644 nan 8.310 nan 0.000 0.486 31 R N 0.077 120.572 120.500 -0.010 0.000 2.080 31 R HA 0.078 4.418 4.340 0.000 0.000 0.222 31 R C -0.145 176.039 176.300 -0.192 0.000 1.107 31 R CA 0.474 56.495 56.100 -0.132 0.000 0.980 31 R CB -0.050 30.104 30.300 -0.244 0.000 0.879 31 R HN 0.495 nan 8.270 nan 0.000 0.439 32 Y N 0.643 120.916 120.300 -0.044 0.000 2.301 32 Y HA 0.116 4.666 4.550 0.000 0.000 0.328 32 Y C 0.515 176.343 175.900 -0.119 0.000 1.242 32 Y CA -0.574 57.495 58.100 -0.050 0.000 1.323 32 Y CB 0.885 39.368 38.460 0.038 0.000 1.266 32 Y HN -0.058 nan 8.280 nan 0.000 0.527 33 T N 2.133 116.730 114.554 0.071 0.000 2.728 33 T HA 0.495 4.846 4.350 0.000 0.000 0.296 33 T C -0.147 174.585 174.700 0.054 0.000 0.940 33 T CA -1.120 61.001 62.100 0.034 0.000 1.013 33 T CB -0.066 68.821 68.868 0.032 0.000 0.912 33 T HN 0.384 nan 8.240 nan 0.000 0.484 34 M N 3.009 122.626 119.600 0.028 0.000 2.359 34 M HA 0.599 5.079 4.480 0.000 0.000 0.322 34 M C 0.205 176.532 176.300 0.046 0.000 1.166 34 M CA -0.606 54.706 55.300 0.020 0.000 1.067 34 M CB 1.159 33.780 32.600 0.034 0.000 1.523 34 M HN 0.768 nan 8.290 nan 0.000 0.467 35 S N -0.541 115.120 115.700 -0.065 0.000 2.671 35 S HA 0.715 5.185 4.470 0.000 0.000 0.277 35 S C -1.960 172.469 174.600 -0.286 0.000 1.165 35 S CA -0.781 57.431 58.200 0.020 0.000 0.822 35 S CB 1.595 64.933 63.200 0.228 0.000 1.150 35 S HN 0.644 nan 8.310 nan 0.000 0.479 36 W N 0.909 122.218 121.300 0.014 0.000 2.683 36 W HA 0.690 5.350 4.660 0.000 0.000 0.329 36 W C -1.213 175.289 176.519 -0.029 0.000 1.037 36 W CA -0.515 56.831 57.345 0.002 0.000 1.232 36 W CB 1.470 30.978 29.460 0.080 0.000 1.390 36 W HN 0.347 nan 8.180 nan 0.000 0.465 37 V N 4.527 124.530 119.914 0.148 0.000 2.540 37 V HA 0.596 4.716 4.120 0.000 0.000 0.302 37 V C -0.081 176.190 176.094 0.295 0.000 1.035 37 V CA -1.128 61.245 62.300 0.122 0.000 0.873 37 V CB 1.580 33.289 31.823 -0.191 0.000 0.992 37 V HN 0.594 nan 8.190 nan 0.000 0.428 38 R N 3.405 124.000 120.500 0.158 0.000 2.856 38 R HA 0.851 5.191 4.340 0.000 0.000 0.258 38 R C -0.790 175.519 176.300 0.015 0.000 1.066 38 R CA -0.940 55.084 56.100 -0.126 0.000 1.045 38 R CB 1.742 31.774 30.300 -0.447 0.000 1.178 38 R HN 0.588 nan 8.270 nan 0.000 0.499 39 Q N 1.078 120.826 119.800 -0.087 0.000 2.406 39 Q HA 0.413 4.753 4.340 0.000 0.000 0.244 39 Q C -1.550 174.428 176.000 -0.037 0.000 0.884 39 Q CA -0.521 55.301 55.803 0.031 0.000 0.813 39 Q CB 2.047 30.897 28.738 0.187 0.000 1.368 39 Q HN 0.879 nan 8.270 nan 0.000 0.439 40 A N 4.988 127.795 122.820 -0.022 0.000 2.477 40 A HA 0.421 4.741 4.320 0.000 0.000 0.246 40 A C -2.258 175.329 177.584 0.006 0.000 1.078 40 A CA -0.915 51.113 52.037 -0.016 0.000 0.770 40 A CB -0.200 18.801 19.000 0.002 0.000 1.011 40 A HN 0.564 nan 8.150 nan 0.000 0.494 41 P HA 0.057 nan 4.420 nan 0.000 0.259 41 P C 1.059 178.370 177.300 0.019 0.000 1.155 41 P CA 2.309 65.417 63.100 0.014 0.000 0.759 41 P CB 0.268 31.975 31.700 0.013 0.000 0.753 42 G N 1.073 109.887 108.800 0.024 0.000 2.179 42 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 42 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 42 G C 0.209 175.125 174.900 0.026 0.000 1.010 42 G CA 0.515 45.629 45.100 0.023 0.000 0.736 42 G HN 0.524 nan 8.290 nan 0.000 0.513 43 K N -0.899 119.520 120.400 0.032 0.000 2.349 43 K HA 0.782 5.102 4.320 0.000 0.000 0.243 43 K C 1.104 177.735 176.600 0.051 0.000 1.058 43 K CA 0.182 56.491 56.287 0.037 0.000 0.871 43 K CB 0.845 33.366 32.500 0.035 0.000 1.337 43 K HN 0.376 nan 8.250 nan 0.000 0.469 44 G N -0.111 108.724 108.800 0.059 0.000 2.510 44 G HA2 0.408 4.369 3.960 0.000 0.000 0.280 44 G HA3 0.408 4.369 3.960 0.000 0.000 0.280 44 G C -0.795 174.169 174.900 0.106 0.000 1.386 44 G CA -0.675 44.470 45.100 0.076 0.000 1.047 44 G HN 0.343 nan 8.290 nan 0.000 0.527 45 L N 0.246 121.551 121.223 0.137 0.000 2.305 45 L HA 0.428 4.768 4.340 0.000 0.000 0.281 45 L C 0.242 177.237 176.870 0.207 0.000 1.085 45 L CA -0.181 54.778 54.840 0.198 0.000 0.813 45 L CB 1.312 43.519 42.059 0.247 0.000 1.157 45 L HN 0.576 nan 8.230 nan 0.000 0.436 46 E N 2.409 122.731 120.200 0.204 0.000 2.238 46 E HA 0.216 4.566 4.350 0.000 0.000 0.267 46 E C -1.702 175.053 176.600 0.259 0.000 0.887 46 E CA -0.862 55.664 56.400 0.210 0.000 0.769 46 E CB 1.833 31.610 29.700 0.129 0.000 1.187 46 E HN 0.459 nan 8.360 nan 0.000 0.416 47 W N 5.565 126.953 121.300 0.147 0.000 2.338 47 W HA 0.342 5.002 4.660 0.000 0.000 0.307 47 W C -0.688 175.932 176.519 0.169 0.000 1.167 47 W CA -0.360 57.076 57.345 0.153 0.000 1.208 47 W CB 0.975 30.549 29.460 0.190 0.000 1.228 47 W HN 0.372 nan 8.180 nan 0.000 0.499 48 V N 4.725 124.292 119.914 -0.579 0.000 2.635 48 V HA 0.496 4.616 4.120 0.000 0.000 0.233 48 V C 0.805 176.387 176.094 -0.854 0.000 1.097 48 V CA 1.029 63.024 62.300 -0.508 0.000 1.134 48 V CB -0.866 31.011 31.823 0.091 0.000 0.841 48 V HN 0.677 nan 8.190 nan 0.000 0.496 49 A N -1.063 121.474 122.820 -0.471 0.000 2.564 49 A HA 0.827 5.148 4.320 0.000 0.000 0.288 49 A C -0.771 176.915 177.584 0.170 0.000 1.164 49 A CA -0.307 51.582 52.037 -0.247 0.000 0.712 49 A CB 2.052 21.062 19.000 0.017 0.000 1.303 49 A HN 0.227 nan 8.150 nan 0.000 0.418 50 T N 1.219 115.893 114.554 0.199 0.000 3.159 50 T HA 0.514 4.864 4.350 0.000 0.000 0.343 50 T C -1.282 173.573 174.700 0.258 0.000 1.364 50 T CA -0.301 62.005 62.100 0.343 0.000 1.102 50 T CB 1.144 70.331 68.868 0.531 0.000 1.263 50 T HN 1.360 nan 8.240 nan 0.000 0.477 51 I N 0.840 121.542 120.570 0.219 0.000 2.582 51 I HA 0.796 4.966 4.170 0.000 0.000 0.292 51 I C 0.244 176.461 176.117 0.168 0.000 1.066 51 I CA -0.888 60.529 61.300 0.194 0.000 1.053 51 I CB 1.433 39.518 38.000 0.142 0.000 1.241 51 I HN 0.719 nan 8.210 nan 0.000 0.421 52 S N 3.725 119.552 115.700 0.212 0.000 2.652 52 S HA 0.514 4.984 4.470 0.000 0.000 0.267 52 S C 1.235 175.882 174.600 0.078 0.000 1.201 52 S CA 0.060 58.350 58.200 0.151 0.000 0.996 52 S CB 0.924 64.263 63.200 0.231 0.000 1.054 52 S HN 1.013 nan 8.310 nan 0.000 0.561 53 G N -0.504 108.316 108.800 0.032 0.000 2.484 53 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 53 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 53 G C 1.172 176.085 174.900 0.021 0.000 1.130 53 G CA 0.344 45.434 45.100 -0.017 0.000 0.784 53 G HN 0.943 nan 8.290 nan 0.000 0.543 54 G N -0.458 108.400 108.800 0.097 0.000 2.572 54 G HA2 0.341 4.301 3.960 0.000 0.000 0.216 54 G HA3 0.341 4.301 3.960 0.000 0.000 0.216 54 G C 1.255 176.130 174.900 -0.042 0.000 1.133 54 G CA 0.691 45.846 45.100 0.090 0.000 0.791 54 G HN 1.384 nan 8.290 nan 0.000 0.538 55 G N -0.989 107.817 108.800 0.011 0.000 2.184 55 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 55 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 55 G C 0.114 174.963 174.900 -0.085 0.000 0.995 55 G CA 0.043 45.111 45.100 -0.053 0.000 0.651 55 G HN 0.692 nan 8.290 nan 0.000 0.511 56 H N 1.771 120.869 119.070 0.047 0.000 2.848 56 H HA 0.489 5.045 4.556 0.000 0.000 0.341 56 H C 1.021 176.314 175.328 -0.059 0.000 1.060 56 H CA 1.234 57.272 56.048 -0.018 0.000 1.444 56 H CB 0.855 30.649 29.762 0.054 0.000 1.446 56 H HN 0.391 nan 8.280 nan 0.000 0.583 57 T N 0.615 115.083 114.554 -0.144 0.000 2.855 57 T HA 0.603 4.953 4.350 0.000 0.000 0.281 57 T C -0.931 173.485 174.700 -0.473 0.000 1.007 57 T CA -0.904 61.099 62.100 -0.161 0.000 1.009 57 T CB 0.924 69.785 68.868 -0.012 0.000 0.983 57 T HN 0.482 nan 8.240 nan 0.000 0.455 58 Y N 0.552 120.777 120.300 -0.125 0.000 2.457 58 Y HA 0.607 5.157 4.550 0.000 0.000 0.343 58 Y C -0.969 174.827 175.900 -0.173 0.000 0.994 58 Y CA -1.214 56.926 58.100 0.067 0.000 1.031 58 Y CB 1.950 40.579 38.460 0.282 0.000 1.246 58 Y HN 0.688 nan 8.280 nan 0.000 0.449 59 Y N 1.896 122.408 120.300 0.353 0.000 2.536 59 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 59 Y C -0.538 175.304 175.900 -0.096 0.000 1.000 59 Y CA -1.341 56.761 58.100 0.003 0.000 1.051 59 Y CB 1.599 40.054 38.460 -0.008 0.000 1.259 59 Y HN 0.510 nan 8.280 nan 0.000 0.468 60 L N 2.255 123.270 121.223 -0.346 0.000 2.456 60 L HA 0.169 4.509 4.340 0.000 0.000 0.272 60 L C 0.778 177.648 176.870 -0.001 0.000 1.189 60 L CA 0.251 54.978 54.840 -0.188 0.000 0.846 60 L CB 0.449 42.315 42.059 -0.321 0.000 1.111 60 L HN 0.655 nan 8.230 nan 0.000 0.475 61 D N 1.188 121.637 120.400 0.082 0.000 2.218 61 D HA -0.155 4.485 4.640 0.000 0.000 0.204 61 D C 1.971 178.255 176.300 -0.027 0.000 0.976 61 D CA 1.462 55.492 54.000 0.050 0.000 0.853 61 D CB 0.209 41.056 40.800 0.078 0.000 0.939 61 D HN 0.730 nan 8.370 nan 0.000 0.481 62 S N -0.098 115.566 115.700 -0.060 0.000 2.423 62 S HA -0.093 4.377 4.470 0.000 0.000 0.231 62 S C 1.660 176.129 174.600 -0.218 0.000 1.014 62 S CA 1.145 59.280 58.200 -0.107 0.000 0.965 62 S CB 0.113 63.257 63.200 -0.093 0.000 0.785 62 S HN 0.198 nan 8.310 nan 0.000 0.495 63 V N -1.311 118.408 119.914 -0.325 0.000 3.380 63 V HA 0.504 4.624 4.120 0.000 0.000 0.307 63 V C 0.240 176.118 176.094 -0.360 0.000 1.434 63 V CA -0.526 61.428 62.300 -0.578 0.000 1.075 63 V CB -0.494 30.517 31.823 -1.353 0.000 0.954 63 V HN 0.190 nan 8.190 nan 0.000 0.444 64 K N 1.308 121.586 120.400 -0.203 0.000 2.379 64 K HA 0.476 4.797 4.320 0.000 0.000 0.284 64 K C 1.285 177.767 176.600 -0.198 0.000 1.044 64 K CA 1.092 57.259 56.287 -0.199 0.000 0.974 64 K CB 0.390 32.857 32.500 -0.055 0.000 0.962 64 K HN 0.749 nan 8.250 nan 0.000 0.474 65 G N 3.920 112.557 108.800 -0.272 0.000 2.232 65 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 65 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 65 G C 0.831 175.662 174.900 -0.115 0.000 0.996 65 G CA 0.228 45.226 45.100 -0.171 0.000 0.626 65 G HN 0.692 nan 8.290 nan 0.000 0.509 66 R N -1.214 119.237 120.500 -0.083 0.000 2.194 66 R HA 0.397 4.737 4.340 0.000 0.000 0.194 66 R C 0.415 176.853 176.300 0.230 0.000 0.985 66 R CA 0.194 56.332 56.100 0.063 0.000 1.104 66 R CB 0.244 30.604 30.300 0.100 0.000 1.092 66 R HN 0.240 nan 8.270 nan 0.000 0.555 67 F N 1.238 121.072 119.950 -0.194 0.000 2.377 67 F HA 0.371 4.898 4.527 0.000 0.000 0.328 67 F C 0.320 176.020 175.800 -0.166 0.000 1.094 67 F CA -0.790 57.120 58.000 -0.148 0.000 1.093 67 F CB 1.709 40.672 39.000 -0.061 0.000 1.214 67 F HN -0.283 nan 8.300 nan 0.000 0.518 68 T N 4.041 118.660 114.554 0.110 0.000 2.965 68 T HA 0.400 4.750 4.350 0.000 0.000 0.306 68 T C -0.539 174.300 174.700 0.233 0.000 0.991 68 T CA -0.366 61.831 62.100 0.162 0.000 1.001 68 T CB 0.847 69.734 68.868 0.031 0.000 0.984 68 T HN 0.479 nan 8.240 nan 0.000 0.446 69 I N 3.841 124.661 120.570 0.416 0.000 2.440 69 I HA 0.716 4.886 4.170 0.000 0.000 0.294 69 I C 0.010 176.283 176.117 0.261 0.000 0.995 69 I CA 0.249 61.723 61.300 0.289 0.000 1.306 69 I CB 0.708 38.855 38.000 0.245 0.000 1.407 69 I HN 0.766 nan 8.210 nan 0.000 0.501 70 S N 6.561 122.434 115.700 0.289 0.000 2.611 70 S HA 0.715 5.185 4.470 0.000 0.000 0.268 70 S C -1.123 173.673 174.600 0.326 0.000 1.156 70 S CA -1.102 57.258 58.200 0.267 0.000 0.817 70 S CB 1.872 65.211 63.200 0.232 0.000 1.122 70 S HN 0.909 nan 8.310 nan 0.000 0.466 71 R N -0.228 120.440 120.500 0.279 0.000 2.740 71 R HA 0.753 5.093 4.340 0.000 0.000 0.273 71 R C -2.169 174.290 176.300 0.266 0.000 0.998 71 R CA -0.715 55.559 56.100 0.289 0.000 0.900 71 R CB 1.454 31.920 30.300 0.277 0.000 1.223 71 R HN 0.597 nan 8.270 nan 0.000 0.466 72 D N 1.140 121.691 120.400 0.253 0.000 2.432 72 D HA 0.250 4.891 4.640 0.000 0.000 0.265 72 D C -0.229 176.180 176.300 0.183 0.000 1.160 72 D CA -0.613 53.511 54.000 0.206 0.000 0.911 72 D CB 0.779 41.721 40.800 0.236 0.000 1.052 72 D HN 0.559 nan 8.370 nan 0.000 0.508 73 N N 1.018 119.850 118.700 0.220 0.000 2.192 73 N HA -0.210 4.531 4.740 0.000 0.000 0.188 73 N C 1.805 177.397 175.510 0.136 0.000 1.013 73 N CA 1.347 54.550 53.050 0.257 0.000 0.863 73 N CB -0.197 38.398 38.487 0.181 0.000 0.990 73 N HN 0.572 nan 8.380 nan 0.000 0.430 74 S N 0.492 116.245 115.700 0.088 0.000 2.402 74 S HA -0.109 4.362 4.470 0.000 0.000 0.233 74 S C 1.294 175.903 174.600 0.015 0.000 1.030 74 S CA 1.050 59.279 58.200 0.048 0.000 1.003 74 S CB -0.158 63.069 63.200 0.045 0.000 0.813 74 S HN 0.334 nan 8.310 nan 0.000 0.477 75 K N 1.104 121.503 120.400 -0.002 0.000 2.455 75 K HA 0.301 4.621 4.320 0.000 0.000 0.206 75 K C -0.423 176.067 176.600 -0.183 0.000 1.027 75 K CA -0.208 56.042 56.287 -0.062 0.000 1.113 75 K CB -0.095 32.390 32.500 -0.026 0.000 0.850 75 K HN 0.377 nan 8.250 nan 0.000 0.503 76 N N 2.098 120.663 118.700 -0.225 0.000 2.699 76 N HA -0.152 4.588 4.740 0.000 0.000 0.256 76 N C -1.073 173.857 175.510 -0.966 0.000 0.993 76 N CA 0.752 53.409 53.050 -0.654 0.000 0.759 76 N CB -0.710 37.443 38.487 -0.556 0.000 0.906 76 N HN 0.163 nan 8.380 nan 0.000 0.541 77 T N 1.018 115.167 114.554 -0.675 0.000 2.848 77 T HA 0.480 4.831 4.350 0.000 0.000 0.285 77 T C -0.323 174.100 174.700 -0.462 0.000 0.995 77 T CA -0.596 61.132 62.100 -0.620 0.000 0.970 77 T CB 2.385 70.924 68.868 -0.548 0.000 0.976 77 T HN 0.197 nan 8.240 nan 0.000 0.441 78 L N 3.983 125.030 121.223 -0.293 0.000 2.295 78 L HA 0.668 5.008 4.340 0.000 0.000 0.285 78 L C -1.714 175.208 176.870 0.088 0.000 1.035 78 L CA -0.398 54.485 54.840 0.071 0.000 0.806 78 L CB 0.374 42.563 42.059 0.217 0.000 1.214 78 L HN 0.564 nan 8.230 nan 0.000 0.426 79 Y N 4.996 125.532 120.300 0.392 0.000 2.429 79 Y HA 0.641 5.192 4.550 0.000 0.000 0.342 79 Y C -0.642 175.304 175.900 0.077 0.000 1.004 79 Y CA -0.878 57.358 58.100 0.226 0.000 1.075 79 Y CB 1.904 40.408 38.460 0.074 0.000 1.214 79 Y HN 0.522 nan 8.280 nan 0.000 0.455 80 L N 3.388 124.448 121.223 -0.270 0.000 2.343 80 L HA 0.531 4.872 4.340 0.000 0.000 0.278 80 L C -1.008 175.539 176.870 -0.540 0.000 0.996 80 L CA -0.824 53.574 54.840 -0.737 0.000 0.831 80 L CB 1.539 42.488 42.059 -1.849 0.000 1.232 80 L HN 0.666 nan 8.230 nan 0.000 0.413 81 Q N 5.151 124.731 119.800 -0.365 0.000 2.430 81 Q HA 0.540 4.880 4.340 0.000 0.000 0.245 81 Q C -1.291 174.401 176.000 -0.513 0.000 1.021 81 Q CA 0.074 55.664 55.803 -0.355 0.000 0.867 81 Q CB 0.912 29.533 28.738 -0.194 0.000 1.210 81 Q HN 0.734 nan 8.270 nan 0.000 0.487 82 M N 3.411 122.583 119.600 -0.713 0.000 2.188 82 M HA 0.473 4.953 4.480 0.000 0.000 0.357 82 M C -0.551 175.505 176.300 -0.407 0.000 1.204 82 M CA -0.352 54.371 55.300 -0.961 0.000 1.095 82 M CB 1.161 33.031 32.600 -1.216 0.000 1.604 82 M HN 0.513 nan 8.290 nan 0.000 0.464 83 N N 0.299 118.896 118.700 -0.172 0.000 2.357 83 N HA 0.361 5.101 4.740 0.000 0.000 0.284 83 N C -0.681 174.855 175.510 0.043 0.000 1.236 83 N CA -0.485 52.530 53.050 -0.058 0.000 0.774 83 N CB 2.006 40.464 38.487 -0.048 0.000 1.534 83 N HN 0.683 nan 8.380 nan 0.000 0.478 84 S N -0.191 115.516 115.700 0.013 0.000 3.641 84 S HA -0.178 4.292 4.470 0.000 0.000 0.346 84 S C 0.176 174.813 174.600 0.061 0.000 1.074 84 S CA 0.100 58.317 58.200 0.029 0.000 1.026 84 S CB -1.651 61.566 63.200 0.028 0.000 0.908 84 S HN 0.437 nan 8.310 nan 0.000 0.479 85 L N 1.643 122.898 121.223 0.054 0.000 2.745 85 L HA -0.007 4.333 4.340 0.000 0.000 0.273 85 L C 1.469 178.377 176.870 0.063 0.000 1.156 85 L CA 0.633 55.521 54.840 0.079 0.000 0.982 85 L CB -0.037 42.034 42.059 0.019 0.000 1.295 85 L HN 0.327 nan 8.230 nan 0.000 0.483 86 R N 2.466 123.014 120.500 0.079 0.000 2.611 86 R HA 0.389 4.729 4.340 0.000 0.000 0.243 86 R C 1.153 177.486 176.300 0.055 0.000 1.260 86 R CA -0.032 56.099 56.100 0.050 0.000 1.095 86 R CB 0.272 30.594 30.300 0.037 0.000 1.259 86 R HN 0.664 nan 8.270 nan 0.000 0.575 87 A N 0.617 123.462 122.820 0.041 0.000 2.030 87 A HA -0.064 4.256 4.320 0.000 0.000 0.215 87 A C 1.701 179.313 177.584 0.048 0.000 1.164 87 A CA 0.837 52.898 52.037 0.040 0.000 0.697 87 A CB -0.181 18.835 19.000 0.027 0.000 0.827 87 A HN 0.684 nan 8.150 nan 0.000 0.457 88 E N 1.209 121.435 120.200 0.044 0.000 2.204 88 E HA -0.130 4.220 4.350 0.000 0.000 0.195 88 E C 0.831 177.472 176.600 0.068 0.000 0.990 88 E CA 1.215 57.639 56.400 0.041 0.000 0.821 88 E CB -0.226 29.488 29.700 0.024 0.000 0.750 88 E HN 0.539 nan 8.360 nan 0.000 0.477 89 D N 0.700 121.168 120.400 0.112 0.000 2.348 89 D HA -0.064 4.576 4.640 0.000 0.000 0.216 89 D C 0.286 176.725 176.300 0.233 0.000 0.970 89 D CA 0.874 55.007 54.000 0.222 0.000 0.889 89 D CB -0.524 40.470 40.800 0.323 0.000 0.912 89 D HN 0.246 nan 8.370 nan 0.000 0.524 90 T N -0.610 114.023 114.554 0.133 0.000 2.853 90 T HA 0.515 4.865 4.350 0.000 0.000 0.298 90 T C 0.134 174.862 174.700 0.046 0.000 0.978 90 T CA -0.450 61.714 62.100 0.106 0.000 1.152 90 T CB 1.453 70.359 68.868 0.063 0.000 0.914 90 T HN 0.184 nan 8.240 nan 0.000 0.539 91 A N 2.466 125.298 122.820 0.019 0.000 2.437 91 A HA 0.557 4.877 4.320 0.000 0.000 0.296 91 A C -0.534 176.941 177.584 -0.182 0.000 0.974 91 A CA -0.468 51.501 52.037 -0.113 0.000 0.592 91 A CB 0.411 19.281 19.000 -0.217 0.000 1.405 91 A HN 1.856 nan 8.150 nan 0.000 0.478 92 V N 0.654 120.432 119.914 -0.227 0.000 2.546 92 V HA 0.722 4.842 4.120 0.000 0.000 0.284 92 V C -1.034 174.736 176.094 -0.541 0.000 1.050 92 V CA -0.193 61.950 62.300 -0.261 0.000 0.981 92 V CB 0.612 32.300 31.823 -0.224 0.000 0.990 92 V HN 0.823 nan 8.190 nan 0.000 0.474 93 Y N 5.582 125.710 120.300 -0.287 0.000 2.420 93 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 93 Y C -0.659 175.084 175.900 -0.262 0.000 1.094 93 Y CA -0.253 57.749 58.100 -0.164 0.000 1.126 93 Y CB 1.907 40.401 38.460 0.055 0.000 1.217 93 Y HN 0.666 nan 8.280 nan 0.000 0.462 94 Y N 0.896 121.445 120.300 0.416 0.000 2.406 94 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 94 Y C -0.196 175.643 175.900 -0.101 0.000 0.975 94 Y CA -1.690 56.525 58.100 0.191 0.000 1.056 94 Y CB 1.079 39.636 38.460 0.161 0.000 1.210 94 Y HN 0.686 nan 8.280 nan 0.000 0.448 95 c N 0.499 118.905 118.600 -0.323 0.000 2.459 95 c HA 0.954 5.524 4.570 0.000 0.000 0.374 95 c C 0.352 174.075 174.090 -0.612 0.000 1.241 95 c CA -0.574 55.145 56.329 -1.016 0.000 2.352 95 c CB 0.362 42.111 42.510 -1.269 0.000 2.490 95 c HN 0.951 nan 8.230 nan 0.000 0.583 96 T N -0.765 113.401 114.554 -0.647 0.000 2.916 96 T HA 0.545 4.896 4.350 0.000 0.000 0.305 96 T C -1.006 173.504 174.700 -0.316 0.000 1.119 96 T CA -0.645 61.101 62.100 -0.590 0.000 1.008 96 T CB 1.347 69.628 68.868 -0.978 0.000 1.129 96 T HN 0.990 nan 8.240 nan 0.000 0.480 97 R N 1.120 121.458 120.500 -0.269 0.000 2.265 97 R HA 0.611 4.951 4.340 0.000 0.000 0.328 97 R C 0.377 176.602 176.300 -0.125 0.000 0.969 97 R CA -0.416 55.564 56.100 -0.199 0.000 0.832 97 R CB 0.633 30.666 30.300 -0.446 0.000 1.139 97 R HN 0.971 nan 8.270 nan 0.000 0.457 98 G N 2.946 111.749 108.800 0.005 0.000 2.477 98 G HA2 0.308 4.268 3.960 0.000 0.000 0.304 98 G HA3 0.308 4.268 3.960 0.000 0.000 0.304 98 G C -1.278 173.670 174.900 0.081 0.000 1.175 98 G CA -0.585 44.533 45.100 0.030 0.000 0.907 98 G HN 0.570 nan 8.290 nan 0.000 0.509 99 F N 0.514 120.429 119.950 -0.058 0.000 2.470 99 F HA 0.580 5.107 4.527 0.000 0.000 0.329 99 F C 1.053 176.867 175.800 0.024 0.000 1.072 99 F CA 0.883 58.907 58.000 0.041 0.000 0.989 99 F CB 1.632 40.716 39.000 0.141 0.000 1.193 99 F HN 1.150 nan 8.300 nan 0.000 0.481 100 G N 4.081 112.122 108.800 -1.265 0.000 2.675 100 G HA2 -0.373 3.587 3.960 0.000 0.000 0.312 100 G HA3 -0.373 3.587 3.960 0.000 0.000 0.312 100 G C 0.503 175.149 174.900 -0.424 0.000 1.186 100 G CA 0.650 45.177 45.100 -0.955 0.000 0.965 100 G HN 0.663 nan 8.290 nan 0.000 0.548 101 D N 2.239 122.457 120.400 -0.302 0.000 2.349 101 D HA 0.408 5.048 4.640 0.000 0.000 0.214 101 D C 1.815 178.004 176.300 -0.185 0.000 1.063 101 D CA 1.761 55.627 54.000 -0.223 0.000 0.847 101 D CB 0.230 40.896 40.800 -0.223 0.000 0.933 101 D HN 1.621 nan 8.370 nan 0.000 0.513 102 G N 0.174 108.881 108.800 -0.155 0.000 2.278 102 G HA2 -0.247 3.714 3.960 0.000 0.000 0.210 102 G HA3 -0.247 3.714 3.960 0.000 0.000 0.210 102 G C 1.433 176.222 174.900 -0.184 0.000 1.000 102 G CA 0.203 45.247 45.100 -0.093 0.000 0.635 102 G HN 0.402 nan 8.290 nan 0.000 0.495 103 G N -0.064 108.582 108.800 -0.258 0.000 2.469 103 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 103 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 103 G C 0.736 175.286 174.900 -0.582 0.000 1.136 103 G CA 1.390 46.249 45.100 -0.402 0.000 0.759 103 G HN 1.030 nan 8.290 nan 0.000 0.562 104 Y N 0.550 120.605 120.300 -0.408 0.000 2.367 104 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 104 Y C -0.821 174.932 175.900 -0.244 0.000 0.979 104 Y CA -1.893 56.019 58.100 -0.315 0.000 1.161 104 Y CB 0.500 38.952 38.460 -0.013 0.000 1.155 104 Y HN -0.058 nan 8.280 nan 0.000 0.503 105 F N 6.157 126.001 119.950 -0.176 0.000 2.509 105 F HA 0.112 4.639 4.527 0.000 0.000 0.350 105 F C 1.192 176.714 175.800 -0.464 0.000 1.220 105 F CA -0.765 57.028 58.000 -0.345 0.000 1.151 105 F CB -0.275 38.483 39.000 -0.403 0.000 1.379 105 F HN 0.664 nan 8.300 nan 0.000 0.610 106 D N 1.509 121.632 120.400 -0.461 0.000 2.212 106 D HA -0.154 4.487 4.640 0.000 0.000 0.197 106 D C 0.815 177.049 176.300 -0.111 0.000 1.004 106 D CA 1.564 55.317 54.000 -0.411 0.000 0.864 106 D CB 0.059 40.669 40.800 -0.318 0.000 1.027 106 D HN 0.114 nan 8.370 nan 0.000 0.455 107 V N -0.411 119.414 119.914 -0.148 0.000 2.837 107 V HA 0.306 4.426 4.120 0.000 0.000 0.310 107 V C -0.572 175.517 176.094 -0.009 0.000 1.059 107 V CA -0.548 61.737 62.300 -0.025 0.000 1.004 107 V CB 1.505 33.229 31.823 -0.164 0.000 1.045 107 V HN 0.187 nan 8.190 nan 0.000 0.465 108 W N 0.372 121.604 121.300 -0.113 0.000 2.936 108 W HA 0.711 5.371 4.660 0.000 0.000 0.338 108 W C 0.606 177.100 176.519 -0.041 0.000 1.121 108 W CA -0.291 56.991 57.345 -0.104 0.000 1.209 108 W CB 1.524 30.890 29.460 -0.156 0.000 1.420 108 W HN 0.851 nan 8.180 nan 0.000 0.516 109 G N 0.936 109.866 108.800 0.217 0.000 2.481 109 G HA2 0.203 4.163 3.960 0.000 0.000 0.251 109 G HA3 0.203 4.163 3.960 0.000 0.000 0.251 109 G C 0.624 175.688 174.900 0.273 0.000 1.492 109 G CA 0.274 45.489 45.100 0.192 0.000 1.060 109 G HN 0.471 nan 8.290 nan 0.000 0.553 110 Q N -1.117 118.835 119.800 0.252 0.000 2.402 110 Q HA 0.349 4.689 4.340 0.000 0.000 0.231 110 Q C 0.795 176.986 176.000 0.319 0.000 0.888 110 Q CA 1.053 56.998 55.803 0.236 0.000 0.938 110 Q CB 0.507 29.329 28.738 0.141 0.000 1.086 110 Q HN 1.816 nan 8.270 nan 0.000 0.543 111 G N 0.474 109.432 108.800 0.262 0.000 2.674 111 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 111 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 111 G C -1.231 173.676 174.900 0.012 0.000 1.195 111 G CA -0.226 44.864 45.100 -0.016 0.000 0.776 111 G HN 0.320 nan 8.290 nan 0.000 0.654 112 T N 1.848 116.389 114.554 -0.023 0.000 3.071 112 T HA 0.537 4.887 4.350 0.000 0.000 0.311 112 T C -0.179 174.550 174.700 0.049 0.000 1.042 112 T CA -0.620 61.506 62.100 0.044 0.000 1.028 112 T CB 1.084 70.006 68.868 0.090 0.000 1.068 112 T HN 1.212 nan 8.240 nan 0.000 0.451 113 L N 5.698 126.943 121.223 0.037 0.000 2.397 113 L HA 0.720 5.060 4.340 0.000 0.000 0.271 113 L C -1.056 175.860 176.870 0.076 0.000 1.148 113 L CA -0.136 54.732 54.840 0.047 0.000 0.825 113 L CB 1.246 43.319 42.059 0.025 0.000 1.117 113 L HN 0.511 nan 8.230 nan 0.000 0.456 114 V N 4.205 124.189 119.914 0.117 0.000 2.532 114 V HA 0.355 4.475 4.120 0.000 0.000 0.294 114 V C -0.107 176.044 176.094 0.095 0.000 1.036 114 V CA -0.501 61.864 62.300 0.109 0.000 0.876 114 V CB 2.229 34.155 31.823 0.172 0.000 1.012 114 V HN 0.964 nan 8.190 nan 0.000 0.432 115 T N 3.659 118.242 114.554 0.049 0.000 2.952 115 T HA 0.781 5.131 4.350 0.000 0.000 0.286 115 T C -0.586 174.133 174.700 0.031 0.000 1.024 115 T CA -0.708 61.416 62.100 0.040 0.000 1.029 115 T CB 2.231 71.114 68.868 0.025 0.000 1.094 115 T HN 0.323 nan 8.240 nan 0.000 0.515 116 V N 2.102 122.035 119.914 0.031 0.000 2.559 116 V HA 0.613 4.733 4.120 0.000 0.000 0.289 116 V C -0.157 175.947 176.094 0.018 0.000 1.036 116 V CA -0.522 61.792 62.300 0.023 0.000 0.887 116 V CB 0.697 32.542 31.823 0.036 0.000 1.022 116 V HN 1.200 nan 8.190 nan 0.000 0.442 117 S N 3.432 119.138 115.700 0.010 0.000 4.006 117 S HA 0.739 5.209 4.470 0.000 0.000 0.292 117 S C -0.321 174.281 174.600 0.003 0.000 1.069 117 S CA -0.290 57.915 58.200 0.008 0.000 1.237 117 S CB 1.910 65.115 63.200 0.009 0.000 1.706 117 S HN 0.555 nan 8.310 nan 0.000 0.569 118 S N 0.000 115.701 115.700 0.002 0.000 2.498 118 S HA 0.000 4.470 4.470 0.000 0.000 0.327 118 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 118 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517