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 1b9l_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 3 Q N 1.336 121.109 119.800 -0.047 0.000 2.965 3 Q HA 0.473 4.817 4.340 0.006 0.000 0.288 3 Q C -2.310 173.654 176.000 -0.061 0.000 0.974 3 Q CA -1.494 54.280 55.803 -0.047 0.000 0.849 3 Q CB 0.482 29.193 28.738 -0.046 0.000 1.280 3 Q HN 0.511 nan 8.270 nan 0.000 0.441 4 P HA -0.123 nan 4.420 nan 0.000 0.099 4 P C -1.294 175.952 177.300 -0.089 0.000 0.905 4 P CA 0.705 63.761 63.100 -0.074 0.000 0.926 4 P CB -0.275 31.392 31.700 -0.055 0.000 1.620 5 A N 0.684 123.431 122.820 -0.122 0.000 2.530 5 A HA 0.661 4.985 4.320 0.006 0.000 0.279 5 A C -0.137 177.282 177.584 -0.274 0.000 1.109 5 A CA -0.476 51.470 52.037 -0.152 0.000 0.763 5 A CB 1.126 20.098 19.000 -0.048 0.000 1.257 5 A HN 0.246 nan 8.150 nan 0.000 0.424 6 A N 2.825 125.368 122.820 -0.461 0.000 2.363 6 A HA 0.734 5.057 4.320 0.006 0.000 0.270 6 A C -0.222 177.095 177.584 -0.446 0.000 1.121 6 A CA -0.160 51.564 52.037 -0.520 0.000 0.800 6 A CB 0.020 18.529 19.000 -0.819 0.000 1.052 6 A HN 0.783 nan 8.150 nan 0.000 0.493 7 I N 3.069 123.470 120.570 -0.282 0.000 2.389 7 I HA 0.351 4.525 4.170 0.006 0.000 0.288 7 I C -0.609 175.488 176.117 -0.033 0.000 0.999 7 I CA -0.155 61.020 61.300 -0.210 0.000 1.129 7 I CB 1.511 39.323 38.000 -0.313 0.000 1.288 7 I HN 0.490 nan 8.210 nan 0.000 0.444 8 I N 6.417 127.042 120.570 0.091 0.000 2.354 8 I HA 0.437 4.611 4.170 0.006 0.000 0.292 8 I C -0.127 176.018 176.117 0.047 0.000 0.989 8 I CA -0.587 60.767 61.300 0.089 0.000 1.188 8 I CB 1.336 39.450 38.000 0.191 0.000 1.342 8 I HN 0.488 nan 8.210 nan 0.000 0.457 9 R N 6.720 127.208 120.500 -0.021 0.000 2.534 9 R HA 0.633 4.976 4.340 0.006 0.000 0.301 9 R C -1.030 175.228 176.300 -0.069 0.000 0.961 9 R CA -0.806 55.283 56.100 -0.019 0.000 0.871 9 R CB 2.477 32.768 30.300 -0.014 0.000 1.170 9 R HN 0.534 nan 8.270 nan 0.000 0.446 10 I N 3.536 124.082 120.570 -0.040 0.000 2.371 10 I HA 0.239 4.412 4.170 0.006 0.000 0.282 10 I C -0.204 175.894 176.117 -0.031 0.000 1.031 10 I CA -0.494 60.776 61.300 -0.051 0.000 1.180 10 I CB 1.189 39.178 38.000 -0.018 0.000 1.336 10 I HN 0.307 nan 8.210 nan 0.000 0.467 11 K N 5.491 125.867 120.400 -0.040 0.000 2.227 11 K HA 0.322 4.645 4.320 0.006 0.000 0.280 11 K C -0.068 176.519 176.600 -0.022 0.000 1.041 11 K CA -0.451 55.820 56.287 -0.027 0.000 0.905 11 K CB 0.527 33.009 32.500 -0.030 0.000 1.068 11 K HN 0.499 nan 8.250 nan 0.000 0.470 12 N N 1.654 120.343 118.700 -0.019 0.000 2.688 12 N HA -0.228 4.515 4.740 0.006 0.000 0.258 12 N C -1.032 174.468 175.510 -0.018 0.000 1.016 12 N CA -0.110 52.929 53.050 -0.019 0.000 0.747 12 N CB -0.758 37.718 38.487 -0.018 0.000 0.895 12 N HN 0.316 nan 8.380 nan 0.000 0.543 13 L N 1.262 122.474 121.223 -0.017 0.000 2.385 13 L HA 0.177 4.520 4.340 0.006 0.000 0.281 13 L C 0.276 177.134 176.870 -0.019 0.000 1.106 13 L CA 0.093 54.925 54.840 -0.013 0.000 0.856 13 L CB 0.342 42.396 42.059 -0.009 0.000 1.186 13 L HN 0.099 nan 8.230 nan 0.000 0.453 14 R N 5.584 126.073 120.500 -0.018 0.000 2.198 14 R HA 0.570 4.913 4.340 0.006 0.000 0.339 14 R C -1.126 175.160 176.300 -0.024 0.000 1.020 14 R CA -0.730 55.356 56.100 -0.023 0.000 0.864 14 R CB 0.820 31.108 30.300 -0.020 0.000 1.105 14 R HN 0.428 nan 8.270 nan 0.000 0.463 15 L N 1.846 123.050 121.223 -0.033 0.000 2.303 15 L HA 0.560 4.904 4.340 0.006 0.000 0.256 15 L C -0.173 176.666 176.870 -0.052 0.000 1.034 15 L CA -0.803 54.016 54.840 -0.035 0.000 0.832 15 L CB 1.978 44.020 42.059 -0.029 0.000 1.403 15 L HN 0.461 nan 8.230 nan 0.000 0.419 16 R N -0.410 120.052 120.500 -0.063 0.000 2.686 16 R HA 0.820 5.163 4.340 0.006 0.000 0.286 16 R C -1.163 175.059 176.300 -0.129 0.000 0.969 16 R CA -0.560 55.478 56.100 -0.102 0.000 0.898 16 R CB 2.298 32.528 30.300 -0.117 0.000 1.183 16 R HN 0.690 nan 8.270 nan 0.000 0.456 17 T N 1.193 115.645 114.554 -0.170 0.000 2.693 17 T HA 0.440 4.794 4.350 0.006 0.000 0.304 17 T C -1.714 172.853 174.700 -0.222 0.000 1.471 17 T CA -0.623 61.379 62.100 -0.164 0.000 0.993 17 T CB 0.597 69.517 68.868 0.087 0.000 1.554 17 T HN 0.264 nan 8.240 nan 0.000 0.496 18 F N 2.032 122.049 119.950 0.112 0.000 2.411 18 F HA 0.682 5.208 4.527 -0.001 0.000 0.350 18 F C 0.362 176.247 175.800 0.142 0.000 1.114 18 F CA -0.578 57.476 58.000 0.090 0.000 1.135 18 F CB 0.790 39.820 39.000 0.050 0.000 1.120 18 F HN 0.231 nan 8.300 nan 0.000 0.495 19 I N 3.003 123.723 120.570 0.249 0.000 2.500 19 I HA 0.733 4.907 4.170 0.006 0.000 0.286 19 I C 0.042 176.242 176.117 0.140 0.000 1.063 19 I CA -0.532 60.885 61.300 0.194 0.000 1.062 19 I CB 1.659 39.721 38.000 0.105 0.000 1.223 19 I HN 0.784 nan 8.210 nan 0.000 0.435 20 G N 5.708 114.584 108.800 0.128 0.000 2.354 20 G HA2 0.045 4.009 3.960 0.006 0.000 0.582 20 G HA3 0.045 4.009 3.960 0.006 0.000 0.582 20 G C -0.293 174.649 174.900 0.070 0.000 1.316 20 G CA -0.259 44.892 45.100 0.085 0.000 0.995 20 G HN 0.610 nan 8.290 nan 0.000 0.573 21 I N -2.743 117.855 120.570 0.047 0.000 4.456 21 I HA 0.406 4.579 4.170 0.006 0.000 0.329 21 I C 0.633 176.763 176.117 0.023 0.000 1.313 21 I CA 0.183 61.500 61.300 0.028 0.000 1.205 21 I CB -0.516 37.496 38.000 0.020 0.000 1.179 21 I HN 0.376 nan 8.210 nan 0.000 0.419 22 K N 2.757 123.174 120.400 0.029 0.000 2.382 22 K HA 0.058 4.382 4.320 0.006 0.000 0.275 22 K C 1.029 177.645 176.600 0.027 0.000 1.009 22 K CA -0.213 56.089 56.287 0.024 0.000 0.970 22 K CB 1.348 33.862 32.500 0.024 0.000 0.934 22 K HN 0.051 nan 8.250 nan 0.000 0.479 23 E N 2.235 122.446 120.200 0.018 0.000 2.136 23 E HA -0.324 4.029 4.350 0.006 0.000 0.208 23 E C 1.649 178.269 176.600 0.033 0.000 1.035 23 E CA 1.802 58.213 56.400 0.018 0.000 0.838 23 E CB 0.098 29.805 29.700 0.012 0.000 0.748 23 E HN 0.660 nan 8.360 nan 0.000 0.459 24 E N 0.368 120.589 120.200 0.036 0.000 2.106 24 E HA -0.174 4.179 4.350 0.006 0.000 0.192 24 E C 1.859 178.504 176.600 0.075 0.000 0.984 24 E CA 0.835 57.263 56.400 0.048 0.000 0.806 24 E CB 0.102 29.822 29.700 0.033 0.000 0.750 24 E HN 0.317 nan 8.360 nan 0.000 0.458 25 E N 0.446 120.691 120.200 0.075 0.000 2.150 25 E HA -0.161 4.193 4.350 0.006 0.000 0.193 25 E C 2.284 178.995 176.600 0.185 0.000 0.985 25 E CA 1.280 57.745 56.400 0.107 0.000 0.814 25 E CB -0.196 29.555 29.700 0.084 0.000 0.752 25 E HN 0.540 nan 8.360 nan 0.000 0.466 26 I N -1.602 119.047 120.570 0.132 0.000 3.030 26 I HA 0.006 4.179 4.170 0.006 0.000 0.270 26 I C 1.638 177.811 176.117 0.093 0.000 1.211 26 I CA 0.630 61.988 61.300 0.096 0.000 1.479 26 I CB -0.012 37.979 38.000 -0.015 0.000 1.105 26 I HN -0.111 nan 8.210 nan 0.000 0.447 27 N N 1.637 120.420 118.700 0.139 0.000 2.395 27 N HA 0.056 4.799 4.740 0.006 0.000 0.175 27 N C -0.317 175.365 175.510 0.287 0.000 1.029 27 N CA 0.471 53.608 53.050 0.145 0.000 0.897 27 N CB 0.061 38.595 38.487 0.079 0.000 0.991 27 N HN 0.541 nan 8.380 nan 0.000 0.441 28 N N 0.133 118.995 118.700 0.269 0.000 2.284 28 N HA 0.298 5.042 4.740 0.006 0.000 0.300 28 N C -0.753 174.762 175.510 0.010 0.000 1.047 28 N CA -0.594 52.548 53.050 0.154 0.000 0.821 28 N CB 2.066 40.594 38.487 0.067 0.000 1.337 28 N HN -0.086 nan 8.380 nan 0.000 0.482 29 R N 1.271 121.593 120.500 -0.297 0.000 2.641 29 R HA 0.211 4.555 4.340 0.006 0.000 0.269 29 R C -0.246 175.928 176.300 -0.210 0.000 1.074 29 R CA -0.064 55.716 56.100 -0.534 0.000 1.133 29 R CB 0.470 30.388 30.300 -0.636 0.000 1.029 29 R HN 0.511 nan 8.270 nan 0.000 0.488 30 Q N 0.178 119.880 119.800 -0.164 0.000 2.416 30 Q HA 0.249 4.593 4.340 0.006 0.000 0.279 30 Q C -1.173 174.781 176.000 -0.077 0.000 1.101 30 Q CA -0.850 54.907 55.803 -0.077 0.000 0.830 30 Q CB 2.047 30.765 28.738 -0.033 0.000 1.402 30 Q HN 0.415 nan 8.270 nan 0.000 0.445 31 D N 1.959 122.330 120.400 -0.048 0.000 2.249 31 D HA 0.374 5.017 4.640 0.006 0.000 0.246 31 D C -0.533 175.731 176.300 -0.060 0.000 1.114 31 D CA 0.015 53.986 54.000 -0.050 0.000 0.854 31 D CB 0.865 41.648 40.800 -0.028 0.000 1.132 31 D HN 0.419 nan 8.370 nan 0.000 0.461 32 I N -1.536 118.996 120.570 -0.064 0.000 2.828 32 I HA 0.626 4.799 4.170 0.006 0.000 0.302 32 I C -1.050 175.030 176.117 -0.062 0.000 1.101 32 I CA -1.070 60.189 61.300 -0.069 0.000 1.031 32 I CB 2.249 40.203 38.000 -0.077 0.000 1.231 32 I HN -0.094 nan 8.210 nan 0.000 0.427 33 V N 5.585 125.462 119.914 -0.061 0.000 2.487 33 V HA 0.510 4.634 4.120 0.006 0.000 0.298 33 V C -0.080 175.986 176.094 -0.047 0.000 1.028 33 V CA -0.371 61.899 62.300 -0.049 0.000 0.860 33 V CB 1.794 33.587 31.823 -0.048 0.000 0.991 33 V HN 0.548 nan 8.190 nan 0.000 0.427 34 I N 4.181 124.727 120.570 -0.040 0.000 2.412 34 I HA 0.477 4.651 4.170 0.006 0.000 0.296 34 I C -0.359 175.743 176.117 -0.025 0.000 0.987 34 I CA -0.412 60.865 61.300 -0.037 0.000 1.180 34 I CB 1.837 39.814 38.000 -0.039 0.000 1.340 34 I HN 0.599 nan 8.210 nan 0.000 0.455 35 N N 4.237 122.925 118.700 -0.020 0.000 2.346 35 N HA 0.537 5.281 4.740 0.006 0.000 0.289 35 N C -1.404 174.104 175.510 -0.002 0.000 1.027 35 N CA -0.403 52.642 53.050 -0.009 0.000 0.864 35 N CB 2.477 40.962 38.487 -0.004 0.000 1.370 35 N HN 0.173 nan 8.380 nan 0.000 0.481 36 V N 1.676 121.593 119.914 0.004 0.000 2.448 36 V HA 0.542 4.666 4.120 0.006 0.000 0.295 36 V C -0.386 175.733 176.094 0.042 0.000 1.025 36 V CA -0.525 61.782 62.300 0.013 0.000 0.859 36 V CB 1.785 33.612 31.823 0.007 0.000 0.988 36 V HN 0.635 nan 8.190 nan 0.000 0.431 37 T N 6.319 120.914 114.554 0.068 0.000 2.786 37 T HA 0.710 5.063 4.350 0.006 0.000 0.283 37 T C -0.445 174.373 174.700 0.197 0.000 0.992 37 T CA -0.148 62.041 62.100 0.149 0.000 0.954 37 T CB 0.952 69.946 68.868 0.211 0.000 0.934 37 T HN 0.390 nan 8.240 nan 0.000 0.440 38 I N 2.956 123.685 120.570 0.265 0.000 2.498 38 I HA 0.392 4.566 4.170 0.006 0.000 0.290 38 I C -0.077 176.338 176.117 0.498 0.000 1.032 38 I CA -0.852 60.644 61.300 0.326 0.000 1.073 38 I CB 1.816 39.949 38.000 0.221 0.000 1.251 38 I HN 0.571 nan 8.210 nan 0.000 0.426 39 H N 5.531 124.800 119.070 0.332 0.000 2.569 39 H HA 0.605 5.165 4.556 0.006 0.000 0.357 39 H C -1.525 174.047 175.328 0.408 0.000 1.153 39 H CA -0.701 55.532 56.048 0.308 0.000 1.193 39 H CB 2.495 32.442 29.762 0.307 0.000 1.602 39 H HN 0.578 nan 8.280 nan 0.000 0.523 40 Y N -1.337 119.108 120.300 0.242 0.000 2.641 40 Y HA 0.329 4.882 4.550 0.006 0.000 0.333 40 Y C -3.380 172.564 175.900 0.074 0.000 1.174 40 Y CA -3.097 55.118 58.100 0.192 0.000 1.057 40 Y CB 0.206 38.816 38.460 0.250 0.000 1.322 40 Y HN 0.331 nan 8.280 nan 0.000 0.457 41 P HA 0.040 nan 4.420 nan 0.000 0.258 41 P C 0.400 177.581 177.300 -0.198 0.000 1.172 41 P CA 1.438 64.493 63.100 -0.076 0.000 0.762 41 P CB 0.861 32.512 31.700 -0.081 0.000 0.764 42 A N 4.940 127.630 122.820 -0.217 0.000 2.024 42 A HA -0.217 4.106 4.320 0.006 0.000 0.220 42 A C 1.815 179.317 177.584 -0.136 0.000 1.164 42 A CA 1.855 53.761 52.037 -0.218 0.000 0.643 42 A CB -0.851 18.049 19.000 -0.167 0.000 0.806 42 A HN 0.628 nan 8.150 nan 0.000 0.451 43 D N 0.126 120.455 120.400 -0.118 0.000 2.097 43 D HA -0.201 4.443 4.640 0.006 0.000 0.197 43 D C 1.588 177.821 176.300 -0.111 0.000 0.984 43 D CA 1.415 55.359 54.000 -0.095 0.000 0.826 43 D CB -0.500 40.248 40.800 -0.087 0.000 0.973 43 D HN 0.464 nan 8.370 nan 0.000 0.460 44 K N 0.917 121.193 120.400 -0.207 0.000 2.209 44 K HA -0.033 4.291 4.320 0.006 0.000 0.204 44 K C 2.388 178.897 176.600 -0.152 0.000 1.048 44 K CA 0.998 57.068 56.287 -0.360 0.000 0.940 44 K CB -0.163 31.755 32.500 -0.971 0.000 0.729 44 K HN 0.160 nan 8.250 nan 0.000 0.451 45 A N 1.492 124.335 122.820 0.039 0.000 1.908 45 A HA -0.207 4.116 4.320 0.006 0.000 0.218 45 A C 2.123 179.799 177.584 0.154 0.000 1.181 45 A CA 1.606 53.790 52.037 0.246 0.000 0.627 45 A CB -0.341 18.745 19.000 0.145 0.000 0.818 45 A HN 0.148 nan 8.150 nan 0.000 0.445 46 R N -0.917 119.622 120.500 0.066 0.000 2.119 46 R HA 0.000 4.344 4.340 0.006 0.000 0.222 46 R C 1.320 177.661 176.300 0.067 0.000 1.088 46 R CA 1.413 57.547 56.100 0.057 0.000 0.984 46 R CB -0.386 29.928 30.300 0.023 0.000 0.884 46 R HN 0.427 nan 8.270 nan 0.000 0.447 47 T N -0.364 114.228 114.554 0.063 0.000 3.400 47 T HA -0.031 4.322 4.350 0.006 0.000 0.254 47 T C 1.295 176.079 174.700 0.141 0.000 1.153 47 T CA 0.623 62.770 62.100 0.079 0.000 1.012 47 T CB -0.083 68.818 68.868 0.055 0.000 0.994 47 T HN 0.119 nan 8.240 nan 0.000 0.555 48 S N 2.024 117.818 115.700 0.157 0.000 2.436 48 S HA -0.071 4.402 4.470 0.006 0.000 0.228 48 S C 1.712 176.378 174.600 0.109 0.000 1.014 48 S CA 0.518 58.826 58.200 0.179 0.000 0.950 48 S CB -0.018 63.296 63.200 0.189 0.000 0.784 48 S HN 0.805 nan 8.310 nan 0.000 0.504 49 E N -0.354 119.896 120.200 0.084 0.000 2.370 49 E HA 0.186 4.539 4.350 0.006 0.000 0.194 49 E C 0.659 177.293 176.600 0.056 0.000 1.057 49 E CA -0.116 56.319 56.400 0.058 0.000 1.011 49 E CB 0.185 29.912 29.700 0.046 0.000 1.132 49 E HN 0.429 nan 8.360 nan 0.000 0.450 50 D N 0.948 121.392 120.400 0.073 0.000 3.050 50 D HA 0.039 4.683 4.640 0.006 0.000 0.281 50 D C 0.963 177.311 176.300 0.080 0.000 1.246 50 D CA 0.002 54.043 54.000 0.069 0.000 1.073 50 D CB 0.454 41.296 40.800 0.069 0.000 1.382 50 D HN 0.301 nan 8.370 nan 0.000 0.433 51 I N 0.697 121.337 120.570 0.117 0.000 2.970 51 I HA 0.291 4.464 4.170 0.006 0.000 0.310 51 I C 1.178 177.355 176.117 0.099 0.000 1.010 51 I CA -0.672 60.706 61.300 0.131 0.000 1.228 51 I CB 1.003 39.132 38.000 0.214 0.000 1.433 51 I HN -0.059 nan 8.210 nan 0.000 0.573 52 N N 1.263 120.011 118.700 0.080 0.000 2.454 52 N HA -0.050 4.693 4.740 0.006 0.000 0.177 52 N C 0.322 175.833 175.510 0.001 0.000 1.049 52 N CA 0.299 53.368 53.050 0.033 0.000 0.887 52 N CB -0.423 38.079 38.487 0.025 0.000 1.095 52 N HN 0.700 nan 8.380 nan 0.000 0.446 53 D N 1.582 121.997 120.400 0.025 0.000 2.663 53 D HA 0.270 4.913 4.640 0.006 0.000 0.243 53 D C 0.110 176.273 176.300 -0.228 0.000 1.218 53 D CA -0.103 53.882 54.000 -0.025 0.000 0.846 53 D CB 0.108 40.951 40.800 0.072 0.000 1.014 53 D HN 0.435 nan 8.370 nan 0.000 0.476 54 A N 0.559 123.214 122.820 -0.275 0.000 2.466 54 A HA 0.155 4.479 4.320 0.006 0.000 0.238 54 A C 0.286 177.409 177.584 -0.768 0.000 1.074 54 A CA -0.432 51.271 52.037 -0.556 0.000 0.774 54 A CB 0.315 19.205 19.000 -0.183 0.000 1.015 54 A HN 0.464 nan 8.150 nan 0.000 0.498 55 L N 2.085 122.638 121.223 -1.117 0.000 2.418 55 L HA 0.123 4.467 4.340 0.006 0.000 0.274 55 L C -0.146 176.415 176.870 -0.516 0.000 1.135 55 L CA -0.199 54.003 54.840 -1.063 0.000 0.870 55 L CB 0.194 41.631 42.059 -1.037 0.000 1.154 55 L HN 0.798 nan 8.230 nan 0.000 0.462 56 N N 4.109 122.564 118.700 -0.408 0.000 2.558 56 N HA 0.071 4.814 4.740 0.006 0.000 0.242 56 N C 0.414 175.786 175.510 -0.229 0.000 0.979 56 N CA -0.529 52.330 53.050 -0.318 0.000 0.931 56 N CB 0.759 39.081 38.487 -0.275 0.000 1.122 56 N HN 0.507 nan 8.380 nan 0.000 0.508 57 Y N 2.459 122.692 120.300 -0.113 0.000 2.384 57 Y HA 0.025 4.578 4.550 0.005 0.000 0.289 57 Y C 1.841 177.709 175.900 -0.053 0.000 1.152 57 Y CA 0.906 58.963 58.100 -0.072 0.000 1.258 57 Y CB -0.244 38.195 38.460 -0.035 0.000 0.979 57 Y HN 0.382 nan 8.280 nan 0.000 0.549 58 R N 0.108 120.454 120.500 -0.257 0.000 2.090 58 R HA -0.071 4.272 4.340 0.006 0.000 0.228 58 R C 2.063 178.325 176.300 -0.064 0.000 1.110 58 R CA 1.749 57.774 56.100 -0.125 0.000 0.973 58 R CB -0.308 29.850 30.300 -0.237 0.000 0.869 58 R HN 0.391 nan 8.270 nan 0.000 0.440 59 T N 0.267 114.761 114.554 -0.099 0.000 2.812 59 T HA -0.069 4.285 4.350 0.006 0.000 0.264 59 T C 1.856 176.532 174.700 -0.039 0.000 1.042 59 T CA 1.157 63.216 62.100 -0.069 0.000 1.140 59 T CB -0.039 68.775 68.868 -0.089 0.000 0.870 59 T HN -0.019 nan 8.240 nan 0.000 0.445 60 V N 1.815 121.708 119.914 -0.035 0.000 2.255 60 V HA -0.223 3.900 4.120 0.006 0.000 0.247 60 V C 2.774 178.872 176.094 0.006 0.000 1.051 60 V CA 2.195 64.485 62.300 -0.017 0.000 1.018 60 V CB -1.356 30.464 31.823 -0.006 0.000 0.641 60 V HN 0.518 nan 8.190 nan 0.000 0.445 61 T N -0.318 114.255 114.554 0.032 0.000 2.652 61 T HA -0.289 4.064 4.350 0.006 0.000 0.267 61 T C 1.932 176.647 174.700 0.026 0.000 1.039 61 T CA 1.999 64.123 62.100 0.039 0.000 1.153 61 T CB -0.308 68.601 68.868 0.068 0.000 0.863 61 T HN 0.458 nan 8.240 nan 0.000 0.428 62 K N 0.953 121.363 120.400 0.017 0.000 2.052 62 K HA -0.253 4.070 4.320 0.006 0.000 0.215 62 K C 2.125 178.739 176.600 0.023 0.000 1.053 62 K CA 1.950 58.245 56.287 0.014 0.000 0.934 62 K CB -0.221 32.278 32.500 -0.002 0.000 0.717 62 K HN 0.206 nan 8.250 nan 0.000 0.450 63 N N 0.862 119.571 118.700 0.015 0.000 2.120 63 N HA -0.160 4.584 4.740 0.006 0.000 0.188 63 N C 1.940 177.484 175.510 0.058 0.000 1.024 63 N CA 1.481 54.547 53.050 0.026 0.000 0.852 63 N CB -0.341 38.144 38.487 -0.004 0.000 1.003 63 N HN 0.318 nan 8.380 nan 0.000 0.424 64 I N 0.989 121.584 120.570 0.041 0.000 2.179 64 I HA -0.226 3.947 4.170 0.006 0.000 0.242 64 I C 2.078 178.249 176.117 0.090 0.000 1.088 64 I CA 0.918 62.255 61.300 0.061 0.000 1.357 64 I CB -0.247 37.768 38.000 0.025 0.000 1.051 64 I HN 0.040 nan 8.210 nan 0.000 0.409 65 I N 0.273 120.879 120.570 0.060 0.000 2.113 65 I HA -0.355 3.819 4.170 0.006 0.000 0.238 65 I C 2.751 178.910 176.117 0.070 0.000 1.070 65 I CA 1.592 62.923 61.300 0.052 0.000 1.332 65 I CB -0.505 37.515 38.000 0.034 0.000 1.044 65 I HN 0.322 nan 8.210 nan 0.000 0.402 66 Q N 0.239 120.084 119.800 0.073 0.000 2.045 66 Q HA -0.321 4.022 4.340 0.006 0.000 0.206 66 Q C 2.428 178.495 176.000 0.112 0.000 0.991 66 Q CA 2.092 57.941 55.803 0.077 0.000 0.851 66 Q CB -0.281 28.498 28.738 0.068 0.000 0.911 66 Q HN 0.547 nan 8.270 nan 0.000 0.418 67 H N -0.712 118.396 119.070 0.064 0.000 2.353 67 H HA -0.098 4.462 4.556 0.007 0.000 0.300 67 H C 1.928 177.374 175.328 0.198 0.000 1.090 67 H CA 1.698 57.810 56.048 0.107 0.000 1.327 67 H CB 0.203 30.024 29.762 0.098 0.000 1.383 67 H HN 0.202 nan 8.280 nan 0.000 0.508 68 V N 1.255 121.255 119.914 0.145 0.000 2.323 68 V HA -0.178 3.946 4.120 0.006 0.000 0.244 68 V C 2.287 178.475 176.094 0.157 0.000 1.041 68 V CA 1.943 64.333 62.300 0.150 0.000 1.025 68 V CB -0.393 31.467 31.823 0.061 0.000 0.656 68 V HN 0.422 nan 8.190 nan 0.000 0.451 69 E N 0.253 120.502 120.200 0.083 0.000 2.208 69 E HA -0.099 4.255 4.350 0.006 0.000 0.193 69 E C 1.190 177.830 176.600 0.068 0.000 0.988 69 E CA 0.842 57.279 56.400 0.062 0.000 0.828 69 E CB -0.174 29.545 29.700 0.032 0.000 0.763 69 E HN 0.690 nan 8.360 nan 0.000 0.478 70 N N 0.723 119.446 118.700 0.038 0.000 2.346 70 N HA 0.089 4.832 4.740 0.006 0.000 0.225 70 N C -0.692 174.786 175.510 -0.053 0.000 1.144 70 N CA -0.171 52.884 53.050 0.008 0.000 0.837 70 N CB 0.262 38.749 38.487 0.001 0.000 1.069 70 N HN 0.048 nan 8.380 nan 0.000 0.487 71 N N -0.374 118.292 118.700 -0.056 0.000 2.934 71 N HA 0.398 5.142 4.740 0.006 0.000 0.253 71 N C -1.344 174.050 175.510 -0.193 0.000 1.466 71 N CA -0.685 52.212 53.050 -0.256 0.000 0.858 71 N CB 1.745 39.870 38.487 -0.603 0.000 1.459 71 N HN -0.085 nan 8.380 nan 0.000 0.532 72 R N 0.380 120.617 120.500 -0.439 0.000 2.670 72 R HA 0.563 4.907 4.340 0.006 0.000 0.289 72 R C -1.474 174.513 176.300 -0.521 0.000 0.965 72 R CA -0.563 55.406 56.100 -0.218 0.000 0.899 72 R CB 1.410 31.589 30.300 -0.202 0.000 1.173 72 R HN 0.357 nan 8.270 nan 0.000 0.456 73 F N -0.149 119.842 119.950 0.067 0.000 2.540 73 F HA 0.223 4.751 4.527 0.002 0.000 0.317 73 F C 1.352 177.177 175.800 0.042 0.000 1.104 73 F CA -0.620 57.406 58.000 0.043 0.000 0.913 73 F CB 2.256 41.282 39.000 0.043 0.000 1.170 73 F HN 0.557 nan 8.300 nan 0.000 0.450 74 S N 1.195 117.004 115.700 0.182 0.000 2.362 74 S HA 0.195 4.668 4.470 0.006 0.000 0.221 74 S C 0.091 174.761 174.600 0.117 0.000 1.032 74 S CA 0.620 58.887 58.200 0.111 0.000 0.973 74 S CB 0.039 63.281 63.200 0.069 0.000 0.849 74 S HN 0.344 nan 8.310 nan 0.000 0.465 75 L N 0.254 121.557 121.223 0.134 0.000 2.388 75 L HA 0.494 4.837 4.340 0.006 0.000 0.264 75 L C 0.825 177.742 176.870 0.078 0.000 0.998 75 L CA -0.506 54.389 54.840 0.091 0.000 0.817 75 L CB 1.510 43.609 42.059 0.068 0.000 1.338 75 L HN 0.081 nan 8.230 nan 0.000 0.414 76 L N 0.523 121.767 121.223 0.035 0.000 2.043 76 L HA -0.250 4.094 4.340 0.006 0.000 0.212 76 L C 1.730 178.592 176.870 -0.013 0.000 1.075 76 L CA 1.465 56.300 54.840 -0.008 0.000 0.752 76 L CB 0.179 42.231 42.059 -0.012 0.000 0.891 76 L HN 0.808 nan 8.230 nan 0.000 0.432 77 E N -0.206 120.003 120.200 0.015 0.000 2.085 77 E HA -0.264 4.089 4.350 0.006 0.000 0.194 77 E C 2.078 178.697 176.600 0.031 0.000 0.994 77 E CA 1.313 57.724 56.400 0.019 0.000 0.801 77 E CB -0.064 29.653 29.700 0.029 0.000 0.743 77 E HN 0.199 nan 8.360 nan 0.000 0.453 78 K N 0.119 120.561 120.400 0.069 0.000 2.025 78 K HA -0.071 4.253 4.320 0.006 0.000 0.207 78 K C 1.891 178.557 176.600 0.111 0.000 1.049 78 K CA 0.605 56.966 56.287 0.123 0.000 0.933 78 K CB -0.457 32.163 32.500 0.201 0.000 0.714 78 K HN 0.063 nan 8.250 nan 0.000 0.438 79 L N 0.804 122.026 121.223 -0.002 0.000 2.012 79 L HA -0.195 4.148 4.340 0.006 0.000 0.210 79 L C 1.687 178.442 176.870 -0.192 0.000 1.073 79 L CA 2.088 56.717 54.840 -0.352 0.000 0.748 79 L CB -1.124 40.532 42.059 -0.671 0.000 0.891 79 L HN 0.240 nan 8.230 nan 0.000 0.431 80 T N -1.080 113.405 114.554 -0.114 0.000 2.746 80 T HA -0.238 4.115 4.350 0.006 0.000 0.267 80 T C 1.760 176.430 174.700 -0.049 0.000 1.039 80 T CA 1.553 63.606 62.100 -0.077 0.000 1.142 80 T CB -0.271 68.567 68.868 -0.050 0.000 0.866 80 T HN 0.382 nan 8.240 nan 0.000 0.444 81 Q N 1.416 121.204 119.800 -0.021 0.000 2.050 81 Q HA -0.139 4.204 4.340 0.006 0.000 0.202 81 Q C 1.775 177.755 176.000 -0.032 0.000 0.980 81 Q CA 1.823 57.618 55.803 -0.013 0.000 0.840 81 Q CB -0.599 28.148 28.738 0.015 0.000 0.898 81 Q HN 0.403 nan 8.270 nan 0.000 0.424 82 D N -0.975 119.425 120.400 0.001 0.000 2.133 82 D HA -0.150 4.493 4.640 0.006 0.000 0.195 82 D C 1.821 178.052 176.300 -0.115 0.000 0.997 82 D CA 1.633 55.615 54.000 -0.029 0.000 0.840 82 D CB -0.147 40.761 40.800 0.181 0.000 0.947 82 D HN 0.193 nan 8.370 nan 0.000 0.452 83 V N 0.599 120.470 119.914 -0.072 0.000 2.307 83 V HA -0.188 3.935 4.120 0.006 0.000 0.245 83 V C 2.384 178.421 176.094 -0.096 0.000 1.045 83 V CA 1.065 63.319 62.300 -0.077 0.000 1.024 83 V CB -0.612 31.173 31.823 -0.062 0.000 0.651 83 V HN 0.162 nan 8.190 nan 0.000 0.449 84 L N 0.940 122.109 121.223 -0.090 0.000 2.013 84 L HA -0.240 4.103 4.340 0.006 0.000 0.212 84 L C 2.166 178.936 176.870 -0.167 0.000 1.073 84 L CA 2.239 57.014 54.840 -0.107 0.000 0.753 84 L CB -1.092 40.919 42.059 -0.079 0.000 0.890 84 L HN 0.334 nan 8.230 nan 0.000 0.432 85 D N -0.203 120.093 120.400 -0.173 0.000 2.104 85 D HA -0.225 4.419 4.640 0.006 0.000 0.194 85 D C 2.341 178.516 176.300 -0.208 0.000 0.994 85 D CA 2.112 55.979 54.000 -0.221 0.000 0.830 85 D CB -0.245 40.450 40.800 -0.176 0.000 0.959 85 D HN 0.488 nan 8.370 nan 0.000 0.452 86 I N 1.226 121.692 120.570 -0.174 0.000 2.264 86 I HA -0.270 3.904 4.170 0.006 0.000 0.248 86 I C 2.503 178.549 176.117 -0.118 0.000 1.111 86 I CA 0.989 62.202 61.300 -0.144 0.000 1.382 86 I CB -0.237 37.683 38.000 -0.132 0.000 1.060 86 I HN -0.069 nan 8.210 nan 0.000 0.418 87 A N 1.664 124.413 122.820 -0.119 0.000 1.898 87 A HA -0.169 4.154 4.320 0.006 0.000 0.216 87 A C 2.211 179.728 177.584 -0.112 0.000 1.181 87 A CA 1.390 53.372 52.037 -0.092 0.000 0.620 87 A CB -0.460 18.494 19.000 -0.076 0.000 0.819 87 A HN 0.542 nan 8.150 nan 0.000 0.442 88 R N -0.016 120.357 120.500 -0.211 0.000 2.449 88 R HA 0.224 4.567 4.340 0.006 0.000 0.262 88 R C 1.098 177.221 176.300 -0.294 0.000 1.006 88 R CA 0.653 56.567 56.100 -0.309 0.000 1.104 88 R CB -0.227 29.642 30.300 -0.719 0.000 1.206 88 R HN 0.640 nan 8.270 nan 0.000 0.538 89 E N 0.864 120.958 120.200 -0.177 0.000 2.106 89 E HA -0.154 4.199 4.350 0.006 0.000 0.192 89 E C 0.121 176.690 176.600 -0.051 0.000 0.984 89 E CA 0.499 56.822 56.400 -0.128 0.000 0.806 89 E CB 0.059 29.701 29.700 -0.098 0.000 0.750 89 E HN 0.412 nan 8.360 nan 0.000 0.458 90 H N 0.524 119.521 119.070 -0.121 0.000 2.707 90 H HA -0.051 4.509 4.556 0.006 0.000 0.359 90 H C 0.903 176.206 175.328 -0.042 0.000 1.113 90 H CA 0.624 56.598 56.048 -0.123 0.000 1.422 90 H CB 0.685 30.295 29.762 -0.253 0.000 1.443 90 H HN 0.368 nan 8.280 nan 0.000 0.591 91 H N 2.635 121.546 119.070 -0.266 0.000 2.563 91 H HA -0.075 4.485 4.556 0.006 0.000 0.272 91 H C 0.652 176.229 175.328 0.416 0.000 1.005 91 H CA 0.053 56.129 56.048 0.046 0.000 1.171 91 H CB -0.148 29.593 29.762 -0.034 0.000 1.351 91 H HN 0.516 nan 8.280 nan 0.000 0.602 92 W N 1.370 122.723 121.300 0.089 0.000 2.872 92 W HA 0.198 4.862 4.660 0.006 0.000 0.266 92 W C 0.459 177.103 176.519 0.208 0.000 1.276 92 W CA -0.677 56.729 57.345 0.103 0.000 1.471 92 W CB -0.122 29.319 29.460 -0.032 0.000 1.071 92 W HN -0.134 nan 8.180 nan 0.000 0.619 93 V N 2.185 122.360 119.914 0.435 0.000 2.509 93 V HA -0.081 4.042 4.120 0.006 0.000 0.297 93 V C 1.209 177.605 176.094 0.503 0.000 1.014 93 V CA 1.179 63.727 62.300 0.413 0.000 1.127 93 V CB 0.336 32.320 31.823 0.269 0.000 0.925 93 V HN 0.026 nan 8.190 nan 0.000 0.480 94 T N 3.560 118.397 114.554 0.471 0.000 2.983 94 T HA 0.105 4.459 4.350 0.006 0.000 0.250 94 T C -0.128 174.779 174.700 0.346 0.000 1.037 94 T CA 0.879 63.197 62.100 0.364 0.000 1.142 94 T CB 0.063 69.108 68.868 0.294 0.000 0.876 94 T HN 0.627 nan 8.240 nan 0.000 0.455 95 Y N 0.443 120.887 120.300 0.241 0.000 2.513 95 Y HA 0.606 5.160 4.550 0.006 0.000 0.340 95 Y C -1.798 174.225 175.900 0.205 0.000 1.055 95 Y CA -1.618 56.535 58.100 0.089 0.000 1.020 95 Y CB 1.293 39.565 38.460 -0.313 0.000 1.301 95 Y HN 0.037 nan 8.280 nan 0.000 0.453 96 A N 4.864 127.407 122.820 -0.462 0.000 2.455 96 A HA 0.674 4.997 4.320 0.006 0.000 0.300 96 A C -1.662 175.597 177.584 -0.541 0.000 1.040 96 A CA -0.661 51.190 52.037 -0.309 0.000 0.697 96 A CB 1.742 20.716 19.000 -0.042 0.000 1.265 96 A HN 0.742 nan 8.150 nan 0.000 0.407 97 E N 1.380 121.389 120.200 -0.318 0.000 2.292 97 E HA 0.644 4.998 4.350 0.006 0.000 0.272 97 E C -1.945 174.623 176.600 -0.053 0.000 0.881 97 E CA -0.535 55.760 56.400 -0.174 0.000 0.754 97 E CB 2.281 31.947 29.700 -0.056 0.000 1.201 97 E HN 0.436 nan 8.360 nan 0.000 0.425 98 V N 3.793 123.685 119.914 -0.036 0.000 2.524 98 V HA 0.288 4.411 4.120 0.006 0.000 0.297 98 V C -0.686 175.398 176.094 -0.017 0.000 1.035 98 V CA -0.718 61.566 62.300 -0.026 0.000 0.867 98 V CB 1.721 33.519 31.823 -0.041 0.000 1.004 98 V HN 0.695 nan 8.190 nan 0.000 0.426 99 E N 4.995 125.189 120.200 -0.011 0.000 2.171 99 E HA 0.676 5.030 4.350 0.006 0.000 0.271 99 E C -1.449 175.134 176.600 -0.028 0.000 0.916 99 E CA -0.635 55.758 56.400 -0.013 0.000 0.774 99 E CB 1.696 31.395 29.700 -0.001 0.000 1.128 99 E HN 0.653 nan 8.360 nan 0.000 0.403 100 I N 3.804 124.352 120.570 -0.036 0.000 2.439 100 I HA 0.227 4.401 4.170 0.006 0.000 0.285 100 I C -1.093 174.995 176.117 -0.049 0.000 1.021 100 I CA -0.815 60.454 61.300 -0.052 0.000 1.091 100 I CB 1.863 39.819 38.000 -0.074 0.000 1.242 100 I HN 0.495 nan 8.210 nan 0.000 0.439 101 D N 5.796 126.164 120.400 -0.054 0.000 2.249 101 D HA 0.188 4.831 4.640 0.006 0.000 0.246 101 D C -0.135 176.123 176.300 -0.071 0.000 1.114 101 D CA -0.307 53.657 54.000 -0.060 0.000 0.854 101 D CB 1.309 42.068 40.800 -0.068 0.000 1.132 101 D HN 0.304 nan 8.370 nan 0.000 0.461 102 K N 3.866 124.226 120.400 -0.067 0.000 2.300 102 K HA 0.181 4.504 4.320 0.006 0.000 0.264 102 K C -0.823 175.723 176.600 -0.091 0.000 1.083 102 K CA -0.796 55.453 56.287 -0.064 0.000 0.958 102 K CB 0.275 32.751 32.500 -0.039 0.000 1.318 102 K HN 0.241 nan 8.250 nan 0.000 0.448 103 L N 5.376 126.519 121.223 -0.133 0.000 2.559 103 L HA -0.031 4.313 4.340 0.006 0.000 0.274 103 L C 0.296 177.044 176.870 -0.203 0.000 1.205 103 L CA 0.879 55.555 54.840 -0.272 0.000 0.907 103 L CB -0.644 41.240 42.059 -0.291 0.000 1.153 103 L HN 0.744 nan 8.230 nan 0.000 0.490 104 H N 1.763 120.824 119.070 -0.015 0.000 2.672 104 H HA -0.202 4.356 4.556 0.004 0.000 0.325 104 H C 1.150 176.461 175.328 -0.029 0.000 1.158 104 H CA 0.713 56.749 56.048 -0.021 0.000 1.134 104 H CB -1.274 28.476 29.762 -0.019 0.000 1.553 104 H HN 0.725 nan 8.280 nan 0.000 0.419 105 A N 0.005 122.843 122.820 0.030 0.000 2.044 105 A HA 0.200 4.524 4.320 0.006 0.000 0.213 105 A C 0.905 178.488 177.584 -0.001 0.000 1.169 105 A CA 0.467 52.511 52.037 0.011 0.000 0.724 105 A CB 0.732 19.729 19.000 -0.006 0.000 0.840 105 A HN 0.144 nan 8.150 nan 0.000 0.463 106 L N 0.759 121.982 121.223 -0.001 0.000 2.346 106 L HA 0.397 4.741 4.340 0.006 0.000 0.276 106 L C 0.359 177.189 176.870 -0.067 0.000 1.006 106 L CA -0.631 54.191 54.840 -0.031 0.000 0.817 106 L CB 1.446 43.501 42.059 -0.008 0.000 1.272 106 L HN 0.485 nan 8.230 nan 0.000 0.421 107 R N 2.200 122.579 120.500 -0.202 0.000 2.594 107 R HA 0.310 4.654 4.340 0.006 0.000 0.272 107 R C -0.663 175.408 176.300 -0.382 0.000 1.074 107 R CA -0.347 55.514 56.100 -0.399 0.000 1.105 107 R CB 0.126 29.988 30.300 -0.730 0.000 1.008 107 R HN 0.519 nan 8.270 nan 0.000 0.472 108 Y N -2.450 117.869 120.300 0.033 0.000 4.929 108 Y HA -0.262 4.295 4.550 0.011 0.000 0.252 108 Y C -0.144 175.781 175.900 0.042 0.000 0.950 108 Y CA 0.372 58.489 58.100 0.029 0.000 1.935 108 Y CB -2.248 36.223 38.460 0.019 0.000 1.440 108 Y HN 0.934 nan 8.280 nan 0.000 0.567 109 A N -0.362 122.552 122.820 0.157 0.000 2.386 109 A HA 0.725 5.049 4.320 0.006 0.000 0.311 109 A C 0.649 178.314 177.584 0.135 0.000 1.068 109 A CA -0.201 51.907 52.037 0.118 0.000 0.743 109 A CB 0.915 19.959 19.000 0.075 0.000 1.258 109 A HN -0.047 nan 8.150 nan 0.000 0.429 110 D N 0.719 121.179 120.400 0.100 0.000 2.117 110 D HA 0.019 4.662 4.640 0.006 0.000 0.197 110 D C 1.085 177.331 176.300 -0.089 0.000 0.987 110 D CA 2.493 56.533 54.000 0.066 0.000 0.829 110 D CB 0.086 40.905 40.800 0.031 0.000 0.961 110 D HN 0.820 nan 8.370 nan 0.000 0.460 111 S N -2.314 113.353 115.700 -0.055 0.000 2.656 111 S HA 0.443 4.916 4.470 0.006 0.000 0.265 111 S C -1.595 172.983 174.600 -0.037 0.000 1.132 111 S CA -0.998 57.150 58.200 -0.087 0.000 0.819 111 S CB 1.526 64.645 63.200 -0.135 0.000 1.119 111 S HN 0.028 nan 8.310 nan 0.000 0.476 112 V N 1.628 121.519 119.914 -0.038 0.000 2.709 112 V HA 0.906 5.030 4.120 0.006 0.000 0.308 112 V C -0.543 175.535 176.094 -0.027 0.000 1.062 112 V CA 0.503 62.791 62.300 -0.021 0.000 0.901 112 V CB 1.658 33.474 31.823 -0.011 0.000 1.003 112 V HN 1.771 nan 8.190 nan 0.000 0.425 113 S N 6.098 121.786 115.700 -0.019 0.000 2.634 113 S HA 0.883 5.357 4.470 0.006 0.000 0.296 113 S C -0.829 173.764 174.600 -0.013 0.000 1.104 113 S CA -0.861 57.326 58.200 -0.021 0.000 0.920 113 S CB 1.957 65.145 63.200 -0.021 0.000 1.111 113 S HN 1.194 nan 8.310 nan 0.000 0.493 114 M N 1.990 121.580 119.600 -0.016 0.000 2.197 114 M HA 0.584 5.068 4.480 0.006 0.000 0.301 114 M C -1.383 174.912 176.300 -0.008 0.000 0.987 114 M CA 0.224 55.518 55.300 -0.009 0.000 0.921 114 M CB 1.896 34.488 32.600 -0.015 0.000 1.569 114 M HN 0.811 nan 8.290 nan 0.000 0.431 115 T N 5.747 120.302 114.554 0.003 0.000 2.885 115 T HA 0.832 5.186 4.350 0.006 0.000 0.285 115 T C -0.966 173.742 174.700 0.014 0.000 1.019 115 T CA -0.630 61.475 62.100 0.008 0.000 1.010 115 T CB 1.145 70.025 68.868 0.019 0.000 1.022 115 T HN 0.666 nan 8.240 nan 0.000 0.466 116 L N 2.010 123.239 121.223 0.010 0.000 2.434 116 L HA 0.742 5.085 4.340 0.006 0.000 0.260 116 L C -0.279 176.598 176.870 0.011 0.000 0.983 116 L CA -0.877 53.974 54.840 0.019 0.000 0.820 116 L CB 2.490 44.557 42.059 0.014 0.000 1.361 116 L HN 0.846 nan 8.230 nan 0.000 0.410 117 S N -0.238 115.481 115.700 0.032 0.000 2.661 117 S HA 0.767 5.240 4.470 0.006 0.000 0.285 117 S C -1.820 172.840 174.600 0.099 0.000 1.138 117 S CA -0.759 57.432 58.200 -0.014 0.000 0.855 117 S CB 2.462 65.654 63.200 -0.014 0.000 1.136 117 S HN 0.664 nan 8.310 nan 0.000 0.484 118 W N 0.763 121.931 121.300 -0.221 0.000 3.138 118 W HA 0.614 5.277 4.660 0.006 0.000 0.331 118 W C -1.350 175.147 176.519 -0.037 0.000 1.166 118 W CA -0.262 57.023 57.345 -0.101 0.000 1.212 118 W CB 1.581 30.983 29.460 -0.097 0.000 1.399 118 W HN 0.764 nan 8.180 nan 0.000 0.514 119 Q N 3.687 122.955 119.800 -0.886 0.000 2.378 119 Q HA 0.655 4.999 4.340 0.006 0.000 0.276 119 Q C -0.264 174.925 176.000 -1.351 0.000 1.083 119 Q CA -0.772 54.568 55.803 -0.772 0.000 0.856 119 Q CB 2.403 30.941 28.738 -0.333 0.000 1.383 119 Q HN 0.800 nan 8.270 nan 0.000 0.458 120 R N 0.000 120.086 120.500 -0.690 0.000 2.786 120 R HA 0.000 4.344 4.340 0.006 0.000 0.208 120 R CA 0.000 55.840 56.100 -0.433 0.000 0.921 120 R CB 0.000 30.111 30.300 -0.314 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535