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 1dzc_1_A DATA FIRST_RESID 24 DATA SEQUENCE AAALLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVSS D 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.601 177.584 0.029 0.000 1.274 24 A CA 0.000 52.051 52.037 0.023 0.000 0.836 24 A CB 0.000 19.008 19.000 0.014 0.000 0.831 25 A N 0.248 123.087 122.820 0.031 0.000 2.125 25 A HA 0.364 4.625 4.320 -0.100 0.000 0.226 25 A C 1.225 178.838 177.584 0.048 0.000 0.600 25 A CA 1.958 54.015 52.037 0.033 0.000 1.189 25 A CB -2.037 16.976 19.000 0.021 0.000 1.399 25 A HN 2.946 nan 8.150 nan 0.000 0.704 26 A N -1.427 121.429 122.820 0.060 0.000 2.604 26 A HA 0.743 5.003 4.320 -0.100 0.000 0.295 26 A C -0.988 176.669 177.584 0.122 0.000 1.067 26 A CA 0.172 52.260 52.037 0.085 0.000 0.683 26 A CB 0.913 19.957 19.000 0.072 0.000 1.281 26 A HN 1.311 nan 8.150 nan 0.000 0.407 27 L N 0.859 122.181 121.223 0.164 0.000 2.370 27 L HA 0.692 4.972 4.340 -0.100 0.000 0.266 27 L C -1.411 175.596 176.870 0.229 0.000 1.002 27 L CA -0.950 54.043 54.840 0.255 0.000 0.818 27 L CB 2.163 44.443 42.059 0.369 0.000 1.325 27 L HN 0.648 nan 8.230 nan 0.000 0.418 28 L N 3.024 124.391 121.223 0.241 0.000 2.377 28 L HA 0.430 4.710 4.340 -0.100 0.000 0.270 28 L C -1.107 175.688 176.870 -0.124 0.000 0.991 28 L CA -0.184 54.758 54.840 0.170 0.000 0.851 28 L CB 1.118 43.343 42.059 0.276 0.000 1.218 28 L HN 0.372 nan 8.230 nan 0.000 0.420 29 Y N 4.776 124.791 120.300 -0.476 0.000 2.419 29 Y HA 0.596 5.092 4.550 -0.091 0.000 0.328 29 Y C -0.689 174.858 175.900 -0.589 0.000 1.162 29 Y CA -1.173 56.389 58.100 -0.895 0.000 1.174 29 Y CB 1.535 39.475 38.460 -0.868 0.000 1.228 29 Y HN 0.680 nan 8.280 nan 0.000 0.473 30 C N 4.410 122.818 119.300 -1.486 0.000 2.364 30 C HA 0.477 4.877 4.460 -0.100 0.000 0.324 30 C C 0.272 174.409 174.990 -1.421 0.000 1.234 30 C CA -0.418 57.684 59.018 -1.527 0.000 1.417 30 C CB 0.154 26.993 27.740 -1.502 0.000 2.101 30 C HN 0.932 nan 8.230 nan 0.000 0.466 31 S N 3.841 118.847 115.700 -1.158 0.000 2.840 31 S HA 0.007 4.417 4.470 -0.100 0.000 0.235 31 S C 0.582 174.859 174.600 -0.539 0.000 0.968 31 S CA 0.200 57.983 58.200 -0.695 0.000 1.026 31 S CB -0.890 61.980 63.200 -0.550 0.000 0.788 31 S HN 0.783 nan 8.310 nan 0.000 0.487 32 N N 1.978 120.336 118.700 -0.570 0.000 3.050 32 N HA 0.329 5.009 4.740 -0.100 0.000 0.289 32 N C 1.077 176.310 175.510 -0.462 0.000 1.209 32 N CA 0.733 53.523 53.050 -0.433 0.000 1.154 32 N CB -0.606 37.657 38.487 -0.374 0.000 1.444 32 N HN 0.341 nan 8.380 nan 0.000 0.529 33 G N 1.207 109.800 108.800 -0.346 0.000 5.259 33 G HA2 -0.156 3.744 3.960 -0.100 0.000 0.288 33 G HA3 -0.156 3.744 3.960 -0.100 0.000 0.288 33 G C 0.338 175.123 174.900 -0.190 0.000 1.534 33 G CA -0.015 44.924 45.100 -0.268 0.000 1.031 33 G HN 1.177 nan 8.290 nan 0.000 0.724 34 G N -0.380 108.253 108.800 -0.278 0.000 3.532 34 G HA2 0.593 4.493 3.960 -0.100 0.000 0.272 34 G HA3 0.593 4.493 3.960 -0.100 0.000 0.272 34 G C -0.951 174.037 174.900 0.146 0.000 3.843 34 G CA 0.290 45.422 45.100 0.054 0.000 0.482 34 G HN 0.928 nan 8.290 nan 0.000 0.274 35 H N 0.341 119.453 119.070 0.070 0.000 2.797 35 H HA 0.755 5.246 4.556 -0.109 0.000 0.362 35 H C -1.034 174.373 175.328 0.131 0.000 1.183 35 H CA -1.473 54.647 56.048 0.119 0.000 1.197 35 H CB 1.675 31.428 29.762 -0.015 0.000 1.835 35 H HN 0.241 nan 8.280 nan 0.000 0.567 36 F N 0.001 120.069 119.950 0.196 0.000 2.538 36 F HA 0.300 4.772 4.527 -0.092 0.000 0.325 36 F C 0.270 176.137 175.800 0.112 0.000 1.066 36 F CA -0.850 57.239 58.000 0.149 0.000 0.946 36 F CB 1.341 40.434 39.000 0.154 0.000 1.199 36 F HN 0.220 nan 8.300 nan 0.000 0.473 37 L N 2.956 124.339 121.223 0.267 0.000 2.467 37 L HA 0.341 4.621 4.340 -0.100 0.000 0.270 37 L C -0.292 176.731 176.870 0.256 0.000 1.205 37 L CA 0.176 55.180 54.840 0.273 0.000 0.828 37 L CB 0.178 42.432 42.059 0.325 0.000 1.101 37 L HN 0.432 nan 8.230 nan 0.000 0.479 38 R N 3.607 124.219 120.500 0.186 0.000 2.574 38 R HA 0.459 4.739 4.340 -0.100 0.000 0.288 38 R C -1.521 174.841 176.300 0.104 0.000 1.004 38 R CA -0.828 55.361 56.100 0.149 0.000 0.895 38 R CB 1.758 32.128 30.300 0.117 0.000 1.191 38 R HN 0.561 nan 8.270 nan 0.000 0.444 39 I N 3.583 124.206 120.570 0.089 0.000 2.354 39 I HA 0.374 4.484 4.170 -0.100 0.000 0.292 39 I C -1.331 174.757 176.117 -0.049 0.000 0.989 39 I CA -0.632 60.692 61.300 0.039 0.000 1.188 39 I CB 1.137 39.165 38.000 0.047 0.000 1.342 39 I HN 0.448 nan 8.210 nan 0.000 0.457 40 L N 10.230 131.405 121.223 -0.079 0.000 2.322 40 L HA 0.593 4.873 4.340 -0.100 0.000 0.281 40 L C -1.643 175.174 176.870 -0.089 0.000 1.014 40 L CA -1.508 53.227 54.840 -0.176 0.000 0.815 40 L CB 1.560 43.527 42.059 -0.153 0.000 1.247 40 L HN 0.442 nan 8.230 nan 0.000 0.421 41 P HA -0.243 nan 4.420 nan 0.000 0.222 41 P C 0.140 177.434 177.300 -0.010 0.000 1.155 41 P CA 1.554 64.634 63.100 -0.033 0.000 0.890 41 P CB -0.089 31.596 31.700 -0.026 0.000 0.790 42 D N -1.110 119.280 120.400 -0.017 0.000 2.826 42 D HA 0.049 4.629 4.640 -0.100 0.000 0.247 42 D C 0.989 177.303 176.300 0.022 0.000 1.238 42 D CA 0.443 54.444 54.000 0.002 0.000 0.894 42 D CB -1.470 39.327 40.800 -0.005 0.000 1.100 42 D HN 0.240 nan 8.370 nan 0.000 0.453 43 G N 0.819 109.642 108.800 0.038 0.000 2.321 43 G HA2 -0.274 3.626 3.960 -0.100 0.000 0.287 43 G HA3 -0.274 3.626 3.960 -0.100 0.000 0.287 43 G C 0.145 175.107 174.900 0.103 0.000 1.018 43 G CA 0.676 45.827 45.100 0.085 0.000 0.855 43 G HN 0.516 nan 8.290 nan 0.000 0.507 44 T N -0.663 113.926 114.554 0.058 0.000 2.797 44 T HA 0.624 4.914 4.350 -0.100 0.000 0.279 44 T C -0.026 174.706 174.700 0.053 0.000 0.991 44 T CA -0.618 61.516 62.100 0.058 0.000 0.979 44 T CB 2.799 71.681 68.868 0.024 0.000 0.943 44 T HN 0.479 nan 8.240 nan 0.000 0.444 45 V N 4.211 124.170 119.914 0.075 0.000 2.604 45 V HA 0.650 4.710 4.120 -0.100 0.000 0.305 45 V C -0.418 175.722 176.094 0.077 0.000 1.043 45 V CA -0.803 61.543 62.300 0.077 0.000 0.888 45 V CB 1.798 33.677 31.823 0.094 0.000 0.995 45 V HN 1.098 nan 8.190 nan 0.000 0.429 46 D N 2.370 122.816 120.400 0.077 0.000 3.009 46 D HA 0.594 5.174 4.640 -0.100 0.000 0.318 46 D C -0.268 176.084 176.300 0.086 0.000 1.273 46 D CA -0.375 53.665 54.000 0.067 0.000 1.001 46 D CB 2.122 42.945 40.800 0.039 0.000 1.411 46 D HN 0.710 nan 8.370 nan 0.000 0.577 47 G N -1.490 107.341 108.800 0.051 0.000 2.816 47 G HA2 0.555 4.455 3.960 -0.100 0.000 0.288 47 G HA3 0.555 4.455 3.960 -0.100 0.000 0.288 47 G C -1.483 173.404 174.900 -0.022 0.000 1.334 47 G CA -0.522 44.604 45.100 0.043 0.000 0.978 47 G HN 0.543 nan 8.290 nan 0.000 0.493 48 T N -1.646 112.892 114.554 -0.027 0.000 3.097 48 T HA 0.351 4.641 4.350 -0.100 0.000 0.332 48 T C 0.716 175.412 174.700 -0.006 0.000 1.269 48 T CA -0.554 61.525 62.100 -0.036 0.000 1.076 48 T CB 1.263 70.167 68.868 0.060 0.000 1.209 48 T HN 0.741 nan 8.240 nan 0.000 0.474 49 R N 2.285 122.750 120.500 -0.059 0.000 2.319 49 R HA 0.287 4.567 4.340 -0.100 0.000 0.204 49 R C -0.284 176.109 176.300 0.155 0.000 0.954 49 R CA -0.005 56.188 56.100 0.154 0.000 1.066 49 R CB -0.009 30.360 30.300 0.115 0.000 0.991 49 R HN 0.442 nan 8.270 nan 0.000 0.486 50 D N 1.163 121.613 120.400 0.083 0.000 2.419 50 D HA 0.193 4.773 4.640 -0.100 0.000 0.234 50 D C -0.712 175.481 176.300 -0.179 0.000 1.014 50 D CA -0.994 52.998 54.000 -0.013 0.000 0.919 50 D CB 1.566 42.341 40.800 -0.042 0.000 1.366 50 D HN -0.073 nan 8.370 nan 0.000 0.490 51 R N 0.368 120.645 120.500 -0.372 0.000 3.206 51 R HA 0.140 4.420 4.340 -0.100 0.000 0.209 51 R C 0.082 176.114 176.300 -0.447 0.000 1.632 51 R CA 0.080 55.711 56.100 -0.781 0.000 1.234 51 R CB -0.466 29.482 30.300 -0.587 0.000 1.270 51 R HN 0.081 nan 8.270 nan 0.000 0.665 52 S N 1.757 117.244 115.700 -0.356 0.000 2.738 52 S HA -0.008 4.402 4.470 -0.100 0.000 0.227 52 S C 0.057 174.599 174.600 -0.097 0.000 1.311 52 S CA -0.540 57.567 58.200 -0.154 0.000 1.249 52 S CB -0.137 63.037 63.200 -0.044 0.000 1.030 52 S HN 0.555 nan 8.310 nan 0.000 0.512 53 D N 0.364 120.678 120.400 -0.143 0.000 2.663 53 D HA 0.009 4.589 4.640 -0.100 0.000 0.243 53 D C 0.642 176.899 176.300 -0.071 0.000 1.218 53 D CA -0.103 53.862 54.000 -0.059 0.000 0.846 53 D CB 0.357 41.132 40.800 -0.042 0.000 1.014 53 D HN 0.263 nan 8.370 nan 0.000 0.476 54 Q N -0.035 119.691 119.800 -0.123 0.000 2.123 54 Q HA 0.002 4.282 4.340 -0.100 0.000 0.196 54 Q C 1.296 177.185 176.000 -0.185 0.000 0.958 54 Q CA 1.372 57.051 55.803 -0.208 0.000 0.841 54 Q CB -0.057 28.464 28.738 -0.361 0.000 0.915 54 Q HN 0.623 nan 8.270 nan 0.000 0.455 55 H N -1.420 117.652 119.070 0.003 0.000 2.422 55 H HA 0.216 4.710 4.556 -0.102 0.000 0.303 55 H C 0.008 175.357 175.328 0.036 0.000 1.033 55 H CA -0.365 55.693 56.048 0.018 0.000 1.335 55 H CB 0.602 30.378 29.762 0.023 0.000 1.458 55 H HN 0.053 nan 8.280 nan 0.000 0.556 56 I N 3.050 123.726 120.570 0.177 0.000 2.366 56 I HA 0.016 4.126 4.170 -0.100 0.000 0.302 56 I C -0.888 175.309 176.117 0.133 0.000 1.194 56 I CA 0.170 61.569 61.300 0.165 0.000 1.667 56 I CB -0.593 37.544 38.000 0.229 0.000 1.501 56 I HN 0.155 nan 8.210 nan 0.000 0.776 57 Q N 6.716 126.576 119.800 0.100 0.000 2.333 57 Q HA 0.811 5.091 4.340 -0.100 0.000 0.267 57 Q C -1.115 174.916 176.000 0.051 0.000 1.012 57 Q CA -0.440 55.406 55.803 0.072 0.000 0.824 57 Q CB 2.235 31.000 28.738 0.045 0.000 1.290 57 Q HN 0.643 nan 8.270 nan 0.000 0.449 58 L N -1.463 119.788 121.223 0.047 0.000 2.409 58 L HA 0.754 5.034 4.340 -0.100 0.000 0.255 58 L C -1.261 175.612 176.870 0.004 0.000 1.027 58 L CA -1.048 53.801 54.840 0.015 0.000 0.834 58 L CB 2.386 44.464 42.059 0.030 0.000 1.426 58 L HN 0.495 nan 8.230 nan 0.000 0.411 59 Q N 1.447 121.233 119.800 -0.023 0.000 2.275 59 Q HA 0.491 4.771 4.340 -0.100 0.000 0.266 59 Q C -1.888 174.107 176.000 -0.008 0.000 1.002 59 Q CA -0.694 55.102 55.803 -0.011 0.000 0.761 59 Q CB 2.167 30.891 28.738 -0.025 0.000 1.255 59 Q HN 0.747 nan 8.270 nan 0.000 0.446 60 L N 2.746 123.972 121.223 0.005 0.000 2.401 60 L HA 0.214 4.494 4.340 -0.100 0.000 0.283 60 L C 0.423 177.322 176.870 0.049 0.000 1.151 60 L CA 0.325 55.168 54.840 0.005 0.000 0.942 60 L CB 0.942 42.999 42.059 -0.005 0.000 1.283 60 L HN 0.410 nan 8.230 nan 0.000 0.442 61 S N 2.901 118.655 115.700 0.091 0.000 3.315 61 S HA 0.566 4.976 4.470 -0.100 0.000 0.195 61 S C 0.694 175.386 174.600 0.153 0.000 1.394 61 S CA -0.834 57.451 58.200 0.142 0.000 0.983 61 S CB -0.223 63.099 63.200 0.204 0.000 1.370 61 S HN 0.641 nan 8.310 nan 0.000 0.491 62 A N 2.658 125.525 122.820 0.079 0.000 2.598 62 A HA 0.025 4.285 4.320 -0.100 0.000 0.239 62 A C 0.682 178.286 177.584 0.034 0.000 1.032 62 A CA 0.308 52.366 52.037 0.035 0.000 0.760 62 A CB -0.084 18.939 19.000 0.039 0.000 0.946 62 A HN 0.846 nan 8.150 nan 0.000 0.512 63 E N 2.439 122.609 120.200 -0.049 0.000 2.338 63 E HA 0.314 4.604 4.350 -0.100 0.000 0.231 63 E C 0.924 177.507 176.600 -0.028 0.000 1.231 63 E CA 0.505 56.880 56.400 -0.042 0.000 1.490 63 E CB -0.282 29.315 29.700 -0.171 0.000 1.360 63 E HN 1.021 nan 8.360 nan 0.000 0.435 64 S N -0.712 114.987 115.700 -0.003 0.000 1.991 64 S HA -0.272 4.138 4.470 -0.100 0.000 0.246 64 S C 0.730 175.331 174.600 0.001 0.000 0.933 64 S CA 1.531 59.734 58.200 0.005 0.000 1.899 64 S CB -1.506 61.697 63.200 0.006 0.000 1.228 64 S HN 0.585 nan 8.310 nan 0.000 0.496 65 V N 0.700 120.607 119.914 -0.011 0.000 2.248 65 V HA 0.665 4.725 4.120 -0.100 0.000 0.309 65 V C 1.942 178.031 176.094 -0.009 0.000 1.722 65 V CA 0.722 63.016 62.300 -0.011 0.000 1.693 65 V CB -0.998 30.815 31.823 -0.017 0.000 1.470 65 V HN 1.938 nan 8.190 nan 0.000 0.518 66 G N 2.269 111.074 108.800 0.008 0.000 2.674 66 G HA2 -0.372 3.528 3.960 -0.100 0.000 0.236 66 G HA3 -0.372 3.528 3.960 -0.100 0.000 0.236 66 G C 0.380 175.310 174.900 0.050 0.000 1.178 66 G CA 0.464 45.585 45.100 0.035 0.000 0.721 66 G HN 1.110 nan 8.290 nan 0.000 0.515 67 E N 1.458 121.662 120.200 0.007 0.000 2.406 67 E HA 0.329 4.619 4.350 -0.100 0.000 0.247 67 E C 0.492 177.032 176.600 -0.101 0.000 1.160 67 E CA 0.006 56.390 56.400 -0.026 0.000 0.950 67 E CB 0.336 29.987 29.700 -0.082 0.000 0.993 67 E HN 1.153 nan 8.360 nan 0.000 0.472 68 V N 1.854 121.759 119.914 -0.015 0.000 2.481 68 V HA 0.262 4.322 4.120 -0.100 0.000 0.286 68 V C -0.655 175.411 176.094 -0.046 0.000 1.042 68 V CA -1.066 61.219 62.300 -0.024 0.000 0.928 68 V CB 0.173 32.005 31.823 0.015 0.000 0.986 68 V HN 0.434 nan 8.190 nan 0.000 0.462 69 Y N 4.788 125.112 120.300 0.039 0.000 2.585 69 Y HA 0.481 4.966 4.550 -0.108 0.000 0.354 69 Y C 0.700 176.618 175.900 0.031 0.000 1.024 69 Y CA -0.965 57.168 58.100 0.056 0.000 1.321 69 Y CB 0.374 38.928 38.460 0.157 0.000 1.151 69 Y HN 0.561 nan 8.280 nan 0.000 0.525 70 I N 5.033 125.665 120.570 0.105 0.000 2.260 70 I HA 0.069 4.179 4.170 -0.100 0.000 0.297 70 I C 0.482 176.527 176.117 -0.121 0.000 1.143 70 I CA -0.353 60.941 61.300 -0.010 0.000 1.271 70 I CB 0.105 38.098 38.000 -0.011 0.000 1.461 70 I HN 0.329 nan 8.210 nan 0.000 0.530 71 K N 5.180 125.452 120.400 -0.212 0.000 2.292 71 K HA 0.120 4.380 4.320 -0.100 0.000 0.290 71 K C 0.092 176.532 176.600 -0.266 0.000 1.083 71 K CA 0.054 56.033 56.287 -0.512 0.000 0.918 71 K CB 1.003 33.214 32.500 -0.482 0.000 1.089 71 K HN 0.404 nan 8.250 nan 0.000 0.473 72 S N 3.794 119.351 115.700 -0.238 0.000 4.139 72 S HA -0.014 4.396 4.470 -0.100 0.000 0.215 72 S C 1.501 176.046 174.600 -0.092 0.000 1.390 72 S CA 0.223 58.359 58.200 -0.107 0.000 0.885 72 S CB -0.576 62.588 63.200 -0.060 0.000 1.560 72 S HN 0.752 nan 8.310 nan 0.000 0.449 73 T N 0.301 114.803 114.554 -0.087 0.000 2.996 73 T HA -0.343 3.947 4.350 -0.100 0.000 0.248 73 T C 1.463 176.144 174.700 -0.031 0.000 1.016 73 T CA 2.089 64.155 62.100 -0.057 0.000 1.171 73 T CB -0.786 68.066 68.868 -0.027 0.000 0.811 73 T HN 0.677 nan 8.240 nan 0.000 0.502 74 E N 1.223 121.418 120.200 -0.009 0.000 2.023 74 E HA -0.186 4.104 4.350 -0.100 0.000 0.196 74 E C 2.488 179.094 176.600 0.011 0.000 1.003 74 E CA 2.411 58.822 56.400 0.018 0.000 0.809 74 E CB -0.343 29.387 29.700 0.051 0.000 0.755 74 E HN 0.930 nan 8.360 nan 0.000 0.449 75 T N -4.139 110.412 114.554 -0.004 0.000 3.015 75 T HA 0.284 4.574 4.350 -0.100 0.000 0.250 75 T C 1.409 176.090 174.700 -0.030 0.000 1.057 75 T CA 0.771 62.867 62.100 -0.007 0.000 1.066 75 T CB 0.671 69.535 68.868 -0.006 0.000 0.959 75 T HN 0.328 nan 8.240 nan 0.000 0.488 76 G N 1.369 110.127 108.800 -0.071 0.000 2.136 76 G HA2 -0.230 3.670 3.960 -0.100 0.000 0.242 76 G HA3 -0.230 3.670 3.960 -0.100 0.000 0.242 76 G C -0.249 174.525 174.900 -0.211 0.000 0.989 76 G CA -0.028 44.998 45.100 -0.124 0.000 0.682 76 G HN 0.669 nan 8.290 nan 0.000 0.522 77 Q N -0.698 118.994 119.800 -0.180 0.000 2.241 77 Q HA 0.554 4.834 4.340 -0.100 0.000 0.254 77 Q C -0.547 175.282 176.000 -0.283 0.000 0.917 77 Q CA -0.783 54.940 55.803 -0.135 0.000 0.919 77 Q CB 0.981 29.706 28.738 -0.022 0.000 1.237 77 Q HN 0.386 nan 8.270 nan 0.000 0.434 78 Y N 1.526 121.789 120.300 -0.061 0.000 2.393 78 Y HA 0.124 4.611 4.550 -0.105 0.000 0.338 78 Y C -0.020 175.775 175.900 -0.175 0.000 1.029 78 Y CA -0.465 57.568 58.100 -0.111 0.000 1.239 78 Y CB 0.391 38.771 38.460 -0.133 0.000 1.170 78 Y HN 0.477 nan 8.280 nan 0.000 0.515 79 L N 4.520 125.661 121.223 -0.136 0.000 2.407 79 L HA 0.481 4.761 4.340 -0.100 0.000 0.282 79 L C -0.157 176.347 176.870 -0.610 0.000 1.110 79 L CA 0.227 54.937 54.840 -0.215 0.000 0.863 79 L CB -0.463 41.572 42.059 -0.041 0.000 1.207 79 L HN 0.711 nan 8.230 nan 0.000 0.454 80 A N 6.516 128.982 122.820 -0.591 0.000 2.385 80 A HA 0.515 4.775 4.320 -0.100 0.000 0.290 80 A C -0.621 176.476 177.584 -0.811 0.000 1.094 80 A CA -0.584 50.986 52.037 -0.778 0.000 0.729 80 A CB 0.999 19.581 19.000 -0.695 0.000 1.194 80 A HN 0.652 nan 8.150 nan 0.000 0.442 81 M N 2.443 121.887 119.600 -0.260 0.000 2.180 81 M HA 0.267 4.687 4.480 -0.100 0.000 0.358 81 M C -0.332 176.077 176.300 0.180 0.000 1.233 81 M CA -0.220 55.123 55.300 0.073 0.000 1.114 81 M CB 0.608 33.441 32.600 0.388 0.000 1.594 81 M HN 0.866 nan 8.290 nan 0.000 0.467 82 D N 1.493 122.118 120.400 0.376 0.000 2.383 82 D HA 0.122 4.702 4.640 -0.100 0.000 0.248 82 D C 0.695 177.221 176.300 0.377 0.000 1.170 82 D CA 0.068 54.322 54.000 0.423 0.000 0.977 82 D CB 1.247 42.310 40.800 0.438 0.000 1.120 82 D HN 0.698 nan 8.370 nan 0.000 0.481 83 T N -1.454 113.275 114.554 0.292 0.000 3.400 83 T HA -0.014 4.276 4.350 -0.100 0.000 0.254 83 T C 0.385 175.422 174.700 0.561 0.000 1.153 83 T CA 0.109 62.418 62.100 0.348 0.000 1.012 83 T CB -0.324 68.629 68.868 0.142 0.000 0.994 83 T HN 0.462 nan 8.240 nan 0.000 0.555 84 D N -0.138 120.537 120.400 0.458 0.000 2.479 84 D HA 0.196 4.776 4.640 -0.100 0.000 0.218 84 D C 1.262 177.637 176.300 0.124 0.000 1.177 84 D CA -0.246 53.934 54.000 0.299 0.000 0.830 84 D CB -0.667 40.243 40.800 0.183 0.000 1.014 84 D HN 0.368 nan 8.370 nan 0.000 0.503 85 G N 1.346 110.285 108.800 0.231 0.000 2.366 85 G HA2 -0.276 3.624 3.960 -0.100 0.000 0.299 85 G HA3 -0.276 3.624 3.960 -0.100 0.000 0.299 85 G C -0.300 174.660 174.900 0.100 0.000 1.020 85 G CA 0.520 45.673 45.100 0.089 0.000 1.026 85 G HN 0.522 nan 8.290 nan 0.000 0.512 86 L N 0.307 121.640 121.223 0.185 0.000 2.298 86 L HA 0.682 4.962 4.340 -0.100 0.000 0.284 86 L C -0.010 176.992 176.870 0.221 0.000 1.013 86 L CA -1.301 53.646 54.840 0.178 0.000 0.824 86 L CB 0.853 43.020 42.059 0.180 0.000 1.221 86 L HN 0.054 nan 8.230 nan 0.000 0.418 87 L N 6.160 127.472 121.223 0.148 0.000 2.331 87 L HA 0.344 4.624 4.340 -0.100 0.000 0.278 87 L C -0.454 176.466 176.870 0.084 0.000 1.106 87 L CA 0.236 55.106 54.840 0.049 0.000 0.824 87 L CB 0.573 42.697 42.059 0.108 0.000 1.142 87 L HN 0.460 nan 8.230 nan 0.000 0.443 88 Y N -0.354 119.997 120.300 0.084 0.000 2.570 88 Y HA 0.803 5.313 4.550 -0.067 0.000 0.345 88 Y C 0.527 176.451 175.900 0.040 0.000 1.014 88 Y CA -1.965 56.167 58.100 0.054 0.000 1.063 88 Y CB 1.180 39.666 38.460 0.044 0.000 1.272 88 Y HN 0.571 nan 8.280 nan 0.000 0.477 89 G N 1.543 110.468 108.800 0.209 0.000 2.741 89 G HA2 0.338 4.238 3.960 -0.100 0.000 0.301 89 G HA3 0.338 4.238 3.960 -0.100 0.000 0.301 89 G C -0.545 174.473 174.900 0.196 0.000 0.834 89 G CA -0.371 44.804 45.100 0.125 0.000 1.683 89 G HN 0.653 nan 8.290 nan 0.000 0.506 90 S N 1.047 116.870 115.700 0.206 0.000 2.585 90 S HA 0.183 4.593 4.470 -0.100 0.000 0.277 90 S C 1.527 176.275 174.600 0.248 0.000 1.241 90 S CA -0.548 57.810 58.200 0.263 0.000 1.041 90 S CB 1.176 64.552 63.200 0.293 0.000 0.987 90 S HN 0.725 nan 8.310 nan 0.000 0.512 91 Q N 1.950 121.852 119.800 0.170 0.000 2.432 91 Q HA 0.067 4.347 4.340 -0.100 0.000 0.205 91 Q C 0.132 176.158 176.000 0.042 0.000 0.945 91 Q CA 0.517 56.396 55.803 0.127 0.000 0.924 91 Q CB -0.247 28.530 28.738 0.065 0.000 1.016 91 Q HN 0.607 nan 8.270 nan 0.000 0.503 92 T N -0.258 114.278 114.554 -0.029 0.000 2.841 92 T HA 0.493 4.783 4.350 -0.100 0.000 0.285 92 T C -2.976 171.475 174.700 -0.415 0.000 0.991 92 T CA -2.300 59.670 62.100 -0.218 0.000 0.966 92 T CB 1.982 70.785 68.868 -0.108 0.000 0.962 92 T HN -0.058 nan 8.240 nan 0.000 0.438 93 P HA 0.324 nan 4.420 nan 0.000 0.282 93 P C -1.102 175.979 177.300 -0.366 0.000 1.274 93 P CA -0.243 62.273 63.100 -0.973 0.000 0.770 93 P CB 0.598 31.236 31.700 -1.770 0.000 0.867 94 N N 0.341 119.053 118.700 0.021 0.000 3.204 94 N HA 0.104 4.784 4.740 -0.100 0.000 0.285 94 N C 0.637 176.235 175.510 0.146 0.000 1.536 94 N CA -0.889 52.214 53.050 0.088 0.000 0.832 94 N CB 0.277 38.772 38.487 0.013 0.000 1.645 94 N HN 0.234 nan 8.380 nan 0.000 0.586 95 E N -0.884 119.349 120.200 0.054 0.000 2.396 95 E HA -0.193 4.097 4.350 -0.100 0.000 0.200 95 E C 0.049 176.643 176.600 -0.010 0.000 1.023 95 E CA 1.248 57.652 56.400 0.006 0.000 0.857 95 E CB 0.137 29.831 29.700 -0.009 0.000 0.775 95 E HN 0.590 nan 8.360 nan 0.000 0.525 96 E N -0.927 119.265 120.200 -0.013 0.000 2.201 96 E HA -0.014 4.276 4.350 -0.100 0.000 0.193 96 E C 1.738 178.222 176.600 -0.193 0.000 0.957 96 E CA 0.331 56.712 56.400 -0.031 0.000 0.858 96 E CB -0.111 29.586 29.700 -0.005 0.000 0.816 96 E HN 0.170 nan 8.360 nan 0.000 0.475 97 C N 0.890 120.034 119.300 -0.260 0.000 2.456 97 C HA 0.127 4.527 4.460 -0.100 0.000 0.279 97 C C 0.807 175.522 174.990 -0.458 0.000 1.427 97 C CA -0.125 58.583 59.018 -0.517 0.000 1.778 97 C CB -0.925 26.783 27.740 -0.052 0.000 1.842 97 C HN 0.234 nan 8.230 nan 0.000 0.531 98 L N 2.456 123.554 121.223 -0.209 0.000 2.617 98 L HA 0.169 4.449 4.340 -0.100 0.000 0.282 98 L C -0.728 176.256 176.870 0.191 0.000 1.174 98 L CA 0.048 54.782 54.840 -0.177 0.000 1.016 98 L CB -0.327 41.594 42.059 -0.229 0.000 1.337 98 L HN 0.197 nan 8.230 nan 0.000 0.460 99 F N 3.937 123.842 119.950 -0.075 0.000 2.291 99 F HA 0.262 4.746 4.527 -0.071 0.000 0.368 99 F C 0.273 176.154 175.800 0.135 0.000 1.085 99 F CA -1.289 56.733 58.000 0.037 0.000 1.165 99 F CB 0.721 39.719 39.000 -0.004 0.000 1.429 99 F HN 0.232 nan 8.300 nan 0.000 0.503 100 L N 4.593 125.941 121.223 0.208 0.000 2.565 100 L HA 0.073 4.353 4.340 -0.100 0.000 0.275 100 L C 0.915 177.866 176.870 0.135 0.000 1.137 100 L CA -0.021 54.887 54.840 0.113 0.000 0.915 100 L CB 0.001 42.063 42.059 0.004 0.000 1.232 100 L HN 0.552 nan 8.230 nan 0.000 0.473 101 E N 5.086 125.415 120.200 0.215 0.000 2.026 101 E HA -0.128 4.162 4.350 -0.100 0.000 0.249 101 E C 0.030 176.620 176.600 -0.016 0.000 1.273 101 E CA 0.071 56.542 56.400 0.118 0.000 0.991 101 E CB -0.086 29.759 29.700 0.241 0.000 1.076 101 E HN 0.429 nan 8.360 nan 0.000 0.438 102 R N 4.206 124.661 120.500 -0.075 0.000 2.937 102 R HA 0.188 4.468 4.340 -0.100 0.000 0.264 102 R C -0.203 176.102 176.300 0.008 0.000 1.334 102 R CA -0.602 55.477 56.100 -0.035 0.000 1.516 102 R CB 0.202 30.441 30.300 -0.102 0.000 1.187 102 R HN 0.642 nan 8.270 nan 0.000 0.609 103 L N 3.075 124.277 121.223 -0.035 0.000 2.660 103 L HA -0.018 4.262 4.340 -0.100 0.000 0.272 103 L C 0.335 177.196 176.870 -0.014 0.000 1.194 103 L CA 0.613 55.442 54.840 -0.018 0.000 0.945 103 L CB 0.429 42.487 42.059 -0.002 0.000 1.212 103 L HN 0.586 nan 8.230 nan 0.000 0.490 104 E N 4.895 125.103 120.200 0.013 0.000 2.506 104 E HA -0.113 4.177 4.350 -0.100 0.000 0.210 104 E C 0.537 177.145 176.600 0.015 0.000 1.325 104 E CA 0.411 56.794 56.400 -0.029 0.000 1.273 104 E CB -0.100 29.702 29.700 0.171 0.000 1.276 104 E HN 0.806 nan 8.360 nan 0.000 0.442 105 E N -0.811 119.380 120.200 -0.014 0.000 5.229 105 E HA -0.270 4.020 4.350 -0.100 0.000 0.167 105 E C 0.360 177.014 176.600 0.090 0.000 1.240 105 E CA 1.487 57.911 56.400 0.041 0.000 2.124 105 E CB -0.746 28.995 29.700 0.069 0.000 1.848 105 E HN 0.393 nan 8.360 nan 0.000 0.388 106 N N 0.243 119.037 118.700 0.157 0.000 2.381 106 N HA -0.012 4.668 4.740 -0.100 0.000 0.254 106 N C 0.832 176.445 175.510 0.171 0.000 1.264 106 N CA 0.129 53.293 53.050 0.190 0.000 0.942 106 N CB 0.283 38.944 38.487 0.290 0.000 1.190 106 N HN 0.164 nan 8.380 nan 0.000 0.495 107 H N 0.972 120.040 119.070 -0.003 0.000 2.325 107 H HA -0.143 4.356 4.556 -0.095 0.000 0.293 107 H C -0.128 175.032 175.328 -0.280 0.000 1.106 107 H CA 1.429 57.380 56.048 -0.163 0.000 1.247 107 H CB -0.395 29.214 29.762 -0.256 0.000 1.359 107 H HN 0.466 nan 8.280 nan 0.000 0.488 108 Y N 0.800 121.132 120.300 0.054 0.000 2.811 108 Y HA 0.005 4.486 4.550 -0.114 0.000 0.334 108 Y C 1.052 176.936 175.900 -0.026 0.000 1.247 108 Y CA 0.811 58.890 58.100 -0.035 0.000 1.526 108 Y CB 0.088 38.524 38.460 -0.040 0.000 1.284 108 Y HN 0.226 nan 8.280 nan 0.000 0.586 109 N N 1.596 120.296 118.700 -0.000 0.000 2.410 109 N HA 0.434 5.114 4.740 -0.100 0.000 0.287 109 N C -1.481 173.828 175.510 -0.335 0.000 1.044 109 N CA -0.355 52.626 53.050 -0.116 0.000 0.881 109 N CB 1.420 39.865 38.487 -0.070 0.000 1.405 109 N HN 0.646 nan 8.380 nan 0.000 0.490 110 T N 1.776 116.029 114.554 -0.503 0.000 2.896 110 T HA 0.427 4.717 4.350 -0.100 0.000 0.297 110 T C -1.264 173.020 174.700 -0.693 0.000 1.108 110 T CA -0.371 61.290 62.100 -0.732 0.000 1.004 110 T CB 0.967 69.541 68.868 -0.490 0.000 1.159 110 T HN 0.205 nan 8.240 nan 0.000 0.499 111 Y N 1.110 121.374 120.300 -0.059 0.000 2.402 111 Y HA 0.445 4.856 4.550 -0.233 0.000 0.332 111 Y C 0.229 175.997 175.900 -0.220 0.000 0.960 111 Y CA -1.454 56.521 58.100 -0.209 0.000 1.228 111 Y CB 0.432 38.573 38.460 -0.530 0.000 1.120 111 Y HN 0.392 nan 8.280 nan 0.000 0.491 112 I N 2.593 123.081 120.570 -0.137 0.000 2.517 112 I HA -0.053 4.057 4.170 -0.100 0.000 0.285 112 I C 0.791 176.891 176.117 -0.029 0.000 1.106 112 I CA 0.336 61.493 61.300 -0.238 0.000 1.402 112 I CB 0.802 38.560 38.000 -0.403 0.000 1.399 112 I HN 0.520 nan 8.210 nan 0.000 0.535 113 S N 6.147 121.889 115.700 0.069 0.000 2.498 113 S HA 0.023 4.433 4.470 -0.100 0.000 0.314 113 S C 1.287 175.980 174.600 0.155 0.000 1.141 113 S CA -0.509 57.859 58.200 0.280 0.000 1.087 113 S CB -0.044 63.405 63.200 0.415 0.000 1.178 113 S HN 0.610 nan 8.310 nan 0.000 0.533 114 K N 5.992 126.468 120.400 0.126 0.000 2.127 114 K HA -0.326 3.934 4.320 -0.100 0.000 0.222 114 K C 1.808 178.410 176.600 0.004 0.000 1.034 114 K CA 2.914 59.222 56.287 0.036 0.000 0.955 114 K CB -0.551 31.956 32.500 0.012 0.000 0.786 114 K HN 0.813 nan 8.250 nan 0.000 0.465 115 K N -1.398 118.991 120.400 -0.018 0.000 2.089 115 K HA -0.216 4.044 4.320 -0.100 0.000 0.210 115 K C 1.144 177.728 176.600 -0.026 0.000 1.048 115 K CA 2.305 58.545 56.287 -0.078 0.000 0.926 115 K CB -0.535 31.846 32.500 -0.198 0.000 0.714 115 K HN 0.561 nan 8.250 nan 0.000 0.448 116 H N -0.628 118.350 119.070 -0.154 0.000 2.490 116 H HA 0.392 4.887 4.556 -0.101 0.000 0.285 116 H C 0.994 176.239 175.328 -0.139 0.000 1.127 116 H CA -0.346 55.533 56.048 -0.281 0.000 0.993 116 H CB 0.818 30.164 29.762 -0.694 0.000 1.653 116 H HN 0.417 nan 8.280 nan 0.000 0.557 117 A N 0.581 123.406 122.820 0.008 0.000 2.032 117 A HA -0.225 4.035 4.320 -0.100 0.000 0.221 117 A C 1.953 179.508 177.584 -0.049 0.000 1.165 117 A CA 1.644 53.657 52.037 -0.039 0.000 0.645 117 A CB 0.010 18.979 19.000 -0.052 0.000 0.807 117 A HN 0.388 nan 8.150 nan 0.000 0.453 118 E N -0.416 119.756 120.200 -0.046 0.000 2.190 118 E HA 0.032 4.322 4.350 -0.100 0.000 0.191 118 E C 1.632 178.212 176.600 -0.033 0.000 0.978 118 E CA 0.799 57.170 56.400 -0.048 0.000 0.839 118 E CB -0.012 29.654 29.700 -0.057 0.000 0.787 118 E HN 0.579 nan 8.360 nan 0.000 0.473 119 K N 0.913 121.281 120.400 -0.053 0.000 2.487 119 K HA 0.074 4.334 4.320 -0.100 0.000 0.192 119 K C 0.061 176.842 176.600 0.301 0.000 1.027 119 K CA 0.007 56.323 56.287 0.047 0.000 1.054 119 K CB -0.126 32.234 32.500 -0.234 0.000 0.824 119 K HN 0.102 nan 8.250 nan 0.000 0.510 120 N N 0.925 119.729 118.700 0.172 0.000 2.707 120 N HA -0.164 4.516 4.740 -0.100 0.000 0.253 120 N C -1.481 174.225 175.510 0.326 0.000 0.998 120 N CA 0.188 53.321 53.050 0.138 0.000 0.751 120 N CB -0.419 38.137 38.487 0.115 0.000 0.920 120 N HN 0.213 nan 8.380 nan 0.000 0.539 121 W N 0.930 122.262 121.300 0.054 0.000 2.666 121 W HA 0.293 4.886 4.660 -0.110 0.000 0.365 121 W C 0.511 177.082 176.519 0.086 0.000 1.224 121 W CA 0.026 57.444 57.345 0.122 0.000 1.515 121 W CB -0.667 28.901 29.460 0.180 0.000 1.562 121 W HN 0.068 nan 8.180 nan 0.000 0.455 122 F N 1.211 121.202 119.950 0.068 0.000 2.457 122 F HA 0.511 4.959 4.527 -0.132 0.000 0.330 122 F C 0.269 175.955 175.800 -0.189 0.000 1.069 122 F CA -1.380 56.571 58.000 -0.081 0.000 1.009 122 F CB 0.841 39.798 39.000 -0.072 0.000 1.276 122 F HN -0.339 nan 8.300 nan 0.000 0.492 123 V N 1.369 121.239 119.914 -0.072 0.000 2.432 123 V HA 0.699 4.759 4.120 -0.100 0.000 0.275 123 V C 0.155 176.014 176.094 -0.392 0.000 1.043 123 V CA -0.264 61.827 62.300 -0.347 0.000 0.925 123 V CB 0.630 32.093 31.823 -0.601 0.000 0.985 123 V HN 0.821 nan 8.190 nan 0.000 0.466 124 G N 4.410 113.164 108.800 -0.077 0.000 2.766 124 G HA2 0.599 4.499 3.960 -0.100 0.000 0.297 124 G HA3 0.599 4.499 3.960 -0.100 0.000 0.297 124 G C -1.544 173.471 174.900 0.192 0.000 1.431 124 G CA -0.707 44.507 45.100 0.190 0.000 1.042 124 G HN 0.572 nan 8.290 nan 0.000 0.542 125 L N 1.680 123.037 121.223 0.223 0.000 2.275 125 L HA 0.438 4.718 4.340 -0.100 0.000 0.288 125 L C 0.705 177.603 176.870 0.047 0.000 1.046 125 L CA -0.830 54.083 54.840 0.121 0.000 0.805 125 L CB 1.648 43.764 42.059 0.096 0.000 1.193 125 L HN 0.524 nan 8.230 nan 0.000 0.426 126 K N 2.980 123.405 120.400 0.041 0.000 2.350 126 K HA 0.076 4.336 4.320 -0.100 0.000 0.279 126 K C 0.872 177.508 176.600 0.060 0.000 1.027 126 K CA -0.184 56.117 56.287 0.024 0.000 0.969 126 K CB 0.913 33.418 32.500 0.009 0.000 0.954 126 K HN 0.428 nan 8.250 nan 0.000 0.474 127 K N 1.625 122.061 120.400 0.059 0.000 2.077 127 K HA -0.215 4.045 4.320 -0.100 0.000 0.213 127 K C 0.687 177.364 176.600 0.128 0.000 1.051 127 K CA 1.959 58.320 56.287 0.124 0.000 0.929 127 K CB -0.303 32.228 32.500 0.052 0.000 0.715 127 K HN 0.698 nan 8.250 nan 0.000 0.451 128 N N 0.623 119.346 118.700 0.039 0.000 3.259 128 N HA 0.041 4.721 4.740 -0.100 0.000 0.308 128 N C 0.080 175.565 175.510 -0.040 0.000 1.334 128 N CA 0.641 53.689 53.050 -0.003 0.000 1.202 128 N CB 0.197 38.686 38.487 0.003 0.000 1.485 128 N HN 0.253 nan 8.380 nan 0.000 0.549 129 G N 0.134 108.866 108.800 -0.113 0.000 2.393 129 G HA2 -0.252 3.648 3.960 -0.100 0.000 0.299 129 G HA3 -0.252 3.648 3.960 -0.100 0.000 0.299 129 G C -0.572 174.300 174.900 -0.047 0.000 0.990 129 G CA 0.442 45.446 45.100 -0.161 0.000 1.118 129 G HN 0.529 nan 8.290 nan 0.000 0.513 130 S N -1.567 114.130 115.700 -0.005 0.000 2.570 130 S HA 0.528 4.938 4.470 -0.100 0.000 0.286 130 S C 0.078 174.706 174.600 0.047 0.000 1.099 130 S CA -0.185 58.028 58.200 0.021 0.000 0.913 130 S CB 2.178 65.387 63.200 0.014 0.000 1.085 130 S HN 1.000 nan 8.310 nan 0.000 0.480 131 C N 3.991 123.323 119.300 0.053 0.000 2.145 131 C HA 0.517 4.917 4.460 -0.100 0.000 0.374 131 C C 0.113 175.126 174.990 0.039 0.000 1.035 131 C CA -0.498 58.559 59.018 0.066 0.000 1.431 131 C CB -1.993 25.797 27.740 0.082 0.000 1.789 131 C HN 0.766 nan 8.230 nan 0.000 0.483 132 K N 5.433 125.844 120.400 0.019 0.000 2.478 132 K HA 0.435 4.695 4.320 -0.100 0.000 0.236 132 K C 0.296 176.856 176.600 -0.066 0.000 1.021 132 K CA -0.375 55.898 56.287 -0.023 0.000 1.010 132 K CB 0.364 32.848 32.500 -0.026 0.000 1.331 132 K HN 0.737 nan 8.250 nan 0.000 0.470 133 R N 1.673 122.112 120.500 -0.102 0.000 2.006 133 R HA 0.304 4.584 4.340 -0.100 0.000 0.181 133 R C 1.416 177.469 176.300 -0.412 0.000 1.617 133 R CA 0.659 56.645 56.100 -0.190 0.000 1.276 133 R CB -1.085 29.149 30.300 -0.111 0.000 1.107 133 R HN 0.738 nan 8.270 nan 0.000 0.474 134 G N 2.496 110.946 108.800 -0.583 0.000 2.808 134 G HA2 -0.310 3.590 3.960 -0.100 0.000 0.470 134 G HA3 -0.310 3.590 3.960 -0.100 0.000 0.470 134 G C -1.486 172.213 174.900 -2.001 0.000 1.041 134 G CA 1.216 45.489 45.100 -1.377 0.000 0.839 134 G HN 0.397 nan 8.290 nan 0.000 0.825 135 P HA 0.209 nan 4.420 nan 0.000 0.259 135 P C 0.855 178.068 177.300 -0.145 0.000 1.530 135 P CA 0.364 63.174 63.100 -0.484 0.000 1.022 135 P CB 0.275 32.061 31.700 0.144 0.000 1.514 136 R N -1.397 118.929 120.500 -0.289 0.000 2.369 136 R HA 0.126 4.406 4.340 -0.100 0.000 0.210 136 R C 0.104 176.089 176.300 -0.525 0.000 0.881 136 R CA 0.386 56.335 56.100 -0.252 0.000 1.031 136 R CB -1.131 29.063 30.300 -0.176 0.000 1.184 136 R HN 0.013 nan 8.270 nan 0.000 0.581 137 T N 1.521 115.842 114.554 -0.388 0.000 2.738 137 T HA 0.397 4.687 4.350 -0.100 0.000 0.294 137 T C -0.580 174.041 174.700 -0.132 0.000 0.914 137 T CA -0.564 61.358 62.100 -0.296 0.000 1.052 137 T CB -0.023 68.762 68.868 -0.139 0.000 0.897 137 T HN 0.568 nan 8.240 nan 0.000 0.522 138 H N 0.020 119.151 119.070 0.101 0.000 3.037 138 H HA 0.446 4.944 4.556 -0.096 0.000 0.336 138 H C -1.089 174.310 175.328 0.118 0.000 1.323 138 H CA -1.530 54.678 56.048 0.267 0.000 1.159 138 H CB -0.159 29.773 29.762 0.283 0.000 1.882 138 H HN 0.394 nan 8.280 nan 0.000 0.535 139 Y N 1.280 121.704 120.300 0.206 0.000 2.890 139 Y HA 0.231 4.718 4.550 -0.106 0.000 0.341 139 Y C 1.720 177.662 175.900 0.071 0.000 1.269 139 Y CA 2.780 60.914 58.100 0.057 0.000 1.517 139 Y CB -0.071 38.502 38.460 0.189 0.000 1.314 139 Y HN 1.252 nan 8.280 nan 0.000 0.622 140 G N 2.818 111.285 108.800 -0.556 0.000 2.345 140 G HA2 -0.250 3.650 3.960 -0.100 0.000 0.218 140 G HA3 -0.250 3.650 3.960 -0.100 0.000 0.218 140 G C 0.062 174.797 174.900 -0.275 0.000 1.058 140 G CA 0.102 44.928 45.100 -0.457 0.000 0.632 140 G HN 0.649 nan 8.290 nan 0.000 0.508 141 Q N 0.973 120.658 119.800 -0.193 0.000 2.293 141 Q HA 0.483 4.763 4.340 -0.100 0.000 0.263 141 Q C 1.102 176.972 176.000 -0.216 0.000 1.002 141 Q CA -0.196 55.499 55.803 -0.180 0.000 0.910 141 Q CB 1.141 29.779 28.738 -0.167 0.000 1.185 141 Q HN 0.312 nan 8.270 nan 0.000 0.401 142 K N 2.023 122.286 120.400 -0.229 0.000 2.160 142 K HA -0.259 4.001 4.320 -0.100 0.000 0.206 142 K C 1.827 178.258 176.600 -0.280 0.000 1.047 142 K CA 1.419 57.535 56.287 -0.285 0.000 0.930 142 K CB -0.342 31.996 32.500 -0.269 0.000 0.720 142 K HN 0.733 nan 8.250 nan 0.000 0.450 143 A N 1.182 123.877 122.820 -0.208 0.000 1.954 143 A HA -0.238 4.022 4.320 -0.100 0.000 0.222 143 A C 2.008 179.543 177.584 -0.082 0.000 1.199 143 A CA 2.320 54.265 52.037 -0.152 0.000 0.657 143 A CB -0.895 18.025 19.000 -0.133 0.000 0.823 143 A HN 0.541 nan 8.150 nan 0.000 0.463 144 I N -3.947 116.553 120.570 -0.116 0.000 3.941 144 I HA 0.411 4.521 4.170 -0.100 0.000 0.335 144 I C -0.141 175.995 176.117 0.032 0.000 1.402 144 I CA -0.393 60.881 61.300 -0.043 0.000 1.112 144 I CB 0.350 38.122 38.000 -0.381 0.000 1.043 144 I HN -0.029 nan 8.210 nan 0.000 0.395 145 L N 2.577 123.708 121.223 -0.154 0.000 2.448 145 L HA 0.350 4.630 4.340 -0.100 0.000 0.278 145 L C -0.855 175.885 176.870 -0.216 0.000 1.201 145 L CA 0.599 55.258 54.840 -0.301 0.000 1.036 145 L CB -0.559 41.053 42.059 -0.744 0.000 1.325 145 L HN 0.080 nan 8.230 nan 0.000 0.441 146 F N 3.374 123.275 119.950 -0.081 0.000 2.450 146 F HA 0.544 5.150 4.527 0.131 0.000 0.332 146 F C -0.100 175.744 175.800 0.074 0.000 1.093 146 F CA -0.873 57.086 58.000 -0.069 0.000 1.003 146 F CB 1.652 40.591 39.000 -0.102 0.000 1.151 146 F HN 0.032 nan 8.300 nan 0.000 0.474 147 L N 5.898 127.194 121.223 0.122 0.000 2.377 147 L HA 0.563 4.843 4.340 -0.100 0.000 0.270 147 L C -2.625 174.307 176.870 0.104 0.000 0.991 147 L CA -2.348 52.513 54.840 0.035 0.000 0.851 147 L CB 1.431 43.531 42.059 0.068 0.000 1.218 147 L HN 0.233 nan 8.230 nan 0.000 0.420 148 P HA 0.147 nan 4.420 nan 0.000 0.265 148 P C -0.708 176.651 177.300 0.099 0.000 1.222 148 P CA 0.417 63.603 63.100 0.144 0.000 0.767 148 P CB 0.246 32.043 31.700 0.162 0.000 0.801 149 L N 6.754 128.049 121.223 0.119 0.000 2.494 149 L HA 0.339 4.619 4.340 -0.100 0.000 0.251 149 L C -2.024 174.922 176.870 0.126 0.000 1.119 149 L CA -1.813 53.095 54.840 0.113 0.000 1.026 149 L CB 0.852 42.990 42.059 0.132 0.000 1.370 149 L HN 0.173 nan 8.230 nan 0.000 0.426 150 P HA 0.207 nan 4.420 nan 0.000 0.288 150 P C -0.557 176.788 177.300 0.075 0.000 1.267 150 P CA -0.352 62.804 63.100 0.094 0.000 0.815 150 P CB 2.115 33.866 31.700 0.085 0.000 0.989 151 V N -0.235 119.721 119.914 0.071 0.000 2.315 151 V HA 0.319 4.379 4.120 -0.100 0.000 0.265 151 V C 0.413 176.533 176.094 0.043 0.000 1.019 151 V CA -0.666 61.668 62.300 0.056 0.000 0.824 151 V CB 0.079 31.938 31.823 0.060 0.000 1.072 151 V HN 0.535 nan 8.190 nan 0.000 0.448 152 S N 1.443 117.166 115.700 0.038 0.000 4.120 152 S HA 0.123 4.533 4.470 -0.100 0.000 0.215 152 S C 1.190 175.805 174.600 0.024 0.000 1.347 152 S CA 0.239 58.458 58.200 0.031 0.000 0.889 152 S CB -0.098 63.121 63.200 0.031 0.000 1.585 152 S HN 1.243 nan 8.310 nan 0.000 0.447 153 S N -0.179 115.534 115.700 0.022 0.000 2.593 153 S HA 0.118 4.528 4.470 -0.100 0.000 0.217 153 S C 0.079 174.687 174.600 0.013 0.000 0.966 153 S CA -0.374 57.835 58.200 0.016 0.000 0.914 153 S CB -0.154 63.054 63.200 0.013 0.000 0.776 153 S HN 0.580 nan 8.310 nan 0.000 0.523 154 D N 0.000 120.409 120.400 0.014 0.000 6.856 154 D HA 0.000 4.580 4.640 -0.100 0.000 0.175 154 D CA 0.000 54.007 54.000 0.012 0.000 0.868 154 D CB 0.000 40.807 40.800 0.011 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683