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 1i5o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 T N 0.303 114.910 114.554 0.089 0.000 2.942 2 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 2 T C 0.489 175.245 174.700 0.094 0.000 1.062 2 T CA 1.223 63.367 62.100 0.073 0.000 1.139 2 T CB -0.449 68.450 68.868 0.052 0.000 0.883 2 T HN 0.847 nan 8.240 nan 0.000 0.468 3 H N 2.285 121.372 119.070 0.028 0.000 2.111 3 H HA -0.172 4.384 4.556 -0.000 0.000 0.315 3 H C -0.599 174.744 175.328 0.025 0.000 0.885 3 H CA 0.030 56.096 56.048 0.029 0.000 1.042 3 H CB -1.704 28.082 29.762 0.039 0.000 1.589 3 H HN 0.231 nan 8.280 nan 0.000 0.316 4 D N 2.299 122.579 120.400 -0.199 0.000 2.896 4 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 4 D C 0.057 176.196 176.300 -0.268 0.000 1.193 4 D CA -0.295 53.574 54.000 -0.218 0.000 0.983 4 D CB -0.188 40.560 40.800 -0.088 0.000 1.074 4 D HN 0.488 nan 8.370 nan 0.000 0.496 5 N N 1.694 120.076 118.700 -0.531 0.000 2.739 5 N HA -0.015 4.725 4.740 -0.000 0.000 0.266 5 N C 0.654 176.066 175.510 -0.162 0.000 1.168 5 N CA 0.003 52.879 53.050 -0.289 0.000 1.055 5 N CB 0.372 38.732 38.487 -0.212 0.000 1.393 5 N HN 0.092 nan 8.380 nan 0.000 0.514 6 K N 1.871 122.208 120.400 -0.104 0.000 2.365 6 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 6 K C 0.724 177.303 176.600 -0.035 0.000 1.042 6 K CA 0.566 56.816 56.287 -0.061 0.000 0.987 6 K CB 0.787 33.259 32.500 -0.047 0.000 0.779 6 K HN 0.499 nan 8.250 nan 0.000 0.484 7 L N -1.132 120.073 121.223 -0.030 0.000 2.459 7 L HA -0.019 4.321 4.340 -0.000 0.000 0.276 7 L C -0.087 176.783 176.870 -0.000 0.000 1.104 7 L CA -0.166 54.668 54.840 -0.010 0.000 1.393 7 L CB 0.328 42.383 42.059 -0.008 0.000 2.603 7 L HN -0.019 nan 8.230 nan 0.000 0.550 8 Q N 2.237 122.034 119.800 -0.005 0.000 2.274 8 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 8 Q C 0.085 176.105 176.000 0.033 0.000 0.927 8 Q CA -0.235 55.575 55.803 0.011 0.000 0.939 8 Q CB 2.143 30.886 28.738 0.009 0.000 1.201 8 Q HN 0.122 nan 8.270 nan 0.000 0.426 9 V N -0.769 119.173 119.914 0.047 0.000 3.772 9 V HA -0.303 3.817 4.120 -0.000 0.000 0.537 9 V C -0.253 175.922 176.094 0.135 0.000 0.682 9 V CA 1.098 63.440 62.300 0.070 0.000 2.099 9 V CB -0.795 31.063 31.823 0.059 0.000 2.496 9 V HN 1.069 nan 8.190 nan 0.000 0.519 10 E N 3.031 123.296 120.200 0.108 0.000 4.068 10 E HA 0.759 5.109 4.350 -0.000 0.000 0.355 10 E C 0.348 176.968 176.600 0.034 0.000 1.511 10 E CA -0.224 56.246 56.400 0.118 0.000 1.957 10 E CB 0.526 30.247 29.700 0.035 0.000 1.345 10 E HN 1.806 nan 8.360 nan 0.000 0.796 11 A N 0.245 122.980 122.820 -0.142 0.000 2.594 11 A HA 0.453 4.773 4.320 -0.000 0.000 0.296 11 A C -1.111 176.357 177.584 -0.194 0.000 1.056 11 A CA -0.766 51.098 52.037 -0.288 0.000 0.693 11 A CB 0.944 19.475 19.000 -0.781 0.000 1.278 11 A HN 0.438 nan 8.150 nan 0.000 0.408 12 I N -1.157 119.278 120.570 -0.225 0.000 3.516 12 I HA 0.608 4.778 4.170 -0.000 0.000 0.297 12 I C 0.747 176.518 176.117 -0.577 0.000 1.139 12 I CA -0.807 60.317 61.300 -0.294 0.000 1.020 12 I CB 1.015 38.884 38.000 -0.218 0.000 1.341 12 I HN 0.845 nan 8.210 nan 0.000 0.490 13 K N 0.555 120.573 120.400 -0.637 0.000 2.065 13 K HA 0.249 4.569 4.320 -0.000 0.000 0.211 13 K C 0.713 177.101 176.600 -0.353 0.000 1.025 13 K CA 0.222 56.043 56.287 -0.776 0.000 0.948 13 K CB 0.409 32.582 32.500 -0.546 0.000 0.798 13 K HN 0.577 nan 8.250 nan 0.000 0.450 14 R N -0.937 119.436 120.500 -0.212 0.000 2.691 14 R HA 0.473 4.813 4.340 -0.000 0.000 0.259 14 R C -0.200 175.953 176.300 -0.244 0.000 1.048 14 R CA -0.109 55.936 56.100 -0.092 0.000 1.086 14 R CB 1.650 31.970 30.300 0.032 0.000 1.166 14 R HN 0.618 nan 8.270 nan 0.000 0.526 15 G N -0.306 108.197 108.800 -0.494 0.000 2.316 15 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.349 15 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.349 15 G C -1.298 173.187 174.900 -0.692 0.000 1.274 15 G CA -0.914 43.751 45.100 -0.724 0.000 1.018 15 G HN 0.497 nan 8.290 nan 0.000 0.486 16 T N -0.158 114.127 114.554 -0.448 0.000 2.881 16 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 16 T C -0.682 173.916 174.700 -0.171 0.000 1.000 16 T CA -0.305 61.639 62.100 -0.260 0.000 0.978 16 T CB 1.928 70.666 68.868 -0.216 0.000 0.997 16 T HN 1.047 nan 8.240 nan 0.000 0.443 17 V N 5.164 125.005 119.914 -0.122 0.000 2.284 17 V HA 0.382 4.502 4.120 -0.000 0.000 0.274 17 V C 0.095 176.132 176.094 -0.095 0.000 1.023 17 V CA -0.731 61.508 62.300 -0.102 0.000 0.808 17 V CB 0.550 32.317 31.823 -0.093 0.000 1.035 17 V HN 0.807 nan 8.190 nan 0.000 0.445 18 I N 4.090 124.607 120.570 -0.089 0.000 2.517 18 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 18 I C 0.034 176.096 176.117 -0.091 0.000 1.106 18 I CA 0.612 61.860 61.300 -0.087 0.000 1.402 18 I CB 0.502 38.453 38.000 -0.081 0.000 1.399 18 I HN 0.528 nan 8.210 nan 0.000 0.535 19 D N 4.297 124.619 120.400 -0.131 0.000 2.547 19 D HA 0.348 4.988 4.640 -0.000 0.000 0.231 19 D C -0.344 175.855 176.300 -0.168 0.000 1.099 19 D CA -0.441 53.443 54.000 -0.194 0.000 0.901 19 D CB 0.883 41.464 40.800 -0.364 0.000 1.478 19 D HN 0.623 nan 8.370 nan 0.000 0.471 20 H N 0.333 119.406 119.070 0.005 0.000 2.880 20 H HA -0.131 4.425 4.556 -0.000 0.000 0.304 20 H C -0.293 175.040 175.328 0.008 0.000 1.259 20 H CA 0.066 56.118 56.048 0.007 0.000 1.153 20 H CB -1.442 28.324 29.762 0.006 0.000 1.395 20 H HN 0.272 nan 8.280 nan 0.000 0.420 21 I N 2.808 123.439 120.570 0.102 0.000 2.441 21 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 21 I C -1.796 174.367 176.117 0.077 0.000 1.049 21 I CA -1.840 59.501 61.300 0.069 0.000 1.381 21 I CB 0.815 38.841 38.000 0.044 0.000 1.409 21 I HN -0.056 nan 8.210 nan 0.000 0.523 22 P HA 0.232 nan 4.420 nan 0.000 0.287 22 P C 0.157 177.494 177.300 0.061 0.000 1.281 22 P CA 0.269 63.406 63.100 0.061 0.000 0.781 22 P CB 1.390 33.123 31.700 0.056 0.000 0.903 23 A N 4.814 127.664 122.820 0.051 0.000 5.896 23 A HA -0.301 4.019 4.320 -0.000 0.000 0.309 23 A C 1.911 179.532 177.584 0.061 0.000 1.873 23 A CA 1.510 53.576 52.037 0.048 0.000 0.760 23 A CB -2.203 16.823 19.000 0.043 0.000 1.279 23 A HN 0.583 nan 8.150 nan 0.000 0.399 24 Q N -1.304 118.532 119.800 0.061 0.000 2.242 24 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 24 Q C 2.078 178.149 176.000 0.118 0.000 0.992 24 Q CA 1.937 57.788 55.803 0.080 0.000 0.889 24 Q CB -0.587 28.195 28.738 0.073 0.000 0.913 24 Q HN 0.736 nan 8.270 nan 0.000 0.422 25 I N 0.529 121.165 120.570 0.111 0.000 2.147 25 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 25 I C 2.403 178.584 176.117 0.107 0.000 1.059 25 I CA 1.917 63.290 61.300 0.121 0.000 1.320 25 I CB -2.041 36.034 38.000 0.125 0.000 1.021 25 I HN 0.250 nan 8.210 nan 0.000 0.415 26 G N 0.368 109.230 108.800 0.104 0.000 2.556 26 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 26 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 26 G C 1.674 176.662 174.900 0.145 0.000 1.156 26 G CA 1.041 46.200 45.100 0.097 0.000 0.766 26 G HN 0.317 nan 8.290 nan 0.000 0.583 27 F N 1.632 121.587 119.950 0.008 0.000 2.095 27 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 27 F C 2.716 178.517 175.800 0.001 0.000 1.104 27 F CA 1.765 59.768 58.000 0.005 0.000 1.232 27 F CB -0.425 38.578 39.000 0.005 0.000 0.987 27 F HN 0.091 nan 8.300 nan 0.000 0.475 28 K N 0.127 120.543 120.400 0.027 0.000 2.015 28 K HA -0.245 4.075 4.320 -0.000 0.000 0.216 28 K C 2.116 178.635 176.600 -0.134 0.000 1.052 28 K CA 2.280 58.508 56.287 -0.099 0.000 0.937 28 K CB -0.718 31.756 32.500 -0.043 0.000 0.719 28 K HN 0.293 nan 8.250 nan 0.000 0.446 29 L N 0.770 121.962 121.223 -0.052 0.000 1.991 29 L HA -0.306 4.034 4.340 -0.000 0.000 0.221 29 L C 2.534 179.479 176.870 0.125 0.000 1.079 29 L CA 1.586 56.458 54.840 0.053 0.000 0.778 29 L CB -0.828 41.194 42.059 -0.061 0.000 0.893 29 L HN 0.249 nan 8.230 nan 0.000 0.437 30 L N -0.713 120.494 121.223 -0.027 0.000 2.013 30 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 30 L C 2.771 179.554 176.870 -0.145 0.000 1.073 30 L CA 1.498 56.298 54.840 -0.067 0.000 0.753 30 L CB -0.431 41.561 42.059 -0.111 0.000 0.890 30 L HN 0.251 nan 8.230 nan 0.000 0.432 31 S N -0.023 115.490 115.700 -0.312 0.000 2.344 31 S HA -0.170 4.300 4.470 -0.000 0.000 0.217 31 S C 1.904 176.358 174.600 -0.244 0.000 1.033 31 S CA 1.424 59.418 58.200 -0.344 0.000 1.017 31 S CB -0.496 62.418 63.200 -0.476 0.000 0.941 31 S HN 0.253 nan 8.310 nan 0.000 0.430 32 L N -0.174 120.889 121.223 -0.266 0.000 2.042 32 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 32 L C 1.768 178.219 176.870 -0.700 0.000 1.076 32 L CA 1.398 55.943 54.840 -0.492 0.000 0.749 32 L CB -0.540 41.121 42.059 -0.663 0.000 0.893 32 L HN 0.248 nan 8.230 nan 0.000 0.432 33 F N -0.930 118.928 119.950 -0.153 0.000 2.727 33 F HA 0.150 4.677 4.527 -0.000 0.000 0.302 33 F C 0.669 176.419 175.800 -0.082 0.000 1.097 33 F CA -0.453 57.488 58.000 -0.099 0.000 1.330 33 F CB 0.059 39.005 39.000 -0.090 0.000 1.084 33 F HN -0.161 nan 8.300 nan 0.000 0.578 34 K N 1.130 121.515 120.400 -0.025 0.000 3.156 34 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 34 K C 0.452 177.053 176.600 0.003 0.000 0.966 34 K CA 0.360 56.627 56.287 -0.034 0.000 0.719 34 K CB -2.179 30.292 32.500 -0.049 0.000 1.333 34 K HN 0.462 nan 8.250 nan 0.000 0.468 35 L N -0.004 121.230 121.223 0.018 0.000 2.650 35 L HA -0.037 4.303 4.340 -0.000 0.000 0.235 35 L C 2.073 178.940 176.870 -0.005 0.000 1.149 35 L CA 1.248 56.097 54.840 0.014 0.000 0.887 35 L CB -0.441 41.628 42.059 0.017 0.000 1.021 35 L HN 0.405 nan 8.230 nan 0.000 0.441 36 T N -5.109 109.438 114.554 -0.011 0.000 3.022 36 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 36 T C 0.903 175.598 174.700 -0.007 0.000 1.060 36 T CA -0.163 61.933 62.100 -0.007 0.000 1.013 36 T CB 0.030 68.894 68.868 -0.006 0.000 0.982 36 T HN 0.247 nan 8.240 nan 0.000 0.508 37 E N 2.071 122.264 120.200 -0.010 0.000 2.110 37 E HA 0.301 4.651 4.350 -0.000 0.000 0.300 37 E C -0.498 176.098 176.600 -0.006 0.000 1.278 37 E CA -0.200 56.195 56.400 -0.009 0.000 1.365 37 E CB 0.155 29.848 29.700 -0.012 0.000 1.283 37 E HN 0.304 nan 8.360 nan 0.000 0.490 38 T N -0.478 114.072 114.554 -0.007 0.000 2.932 38 T HA 0.076 4.426 4.350 -0.000 0.000 0.318 38 T C 0.089 174.784 174.700 -0.009 0.000 1.265 38 T CA -0.639 61.456 62.100 -0.008 0.000 1.036 38 T CB 1.605 70.465 68.868 -0.013 0.000 1.209 38 T HN -0.006 nan 8.240 nan 0.000 0.484 39 D N 1.208 121.603 120.400 -0.008 0.000 2.182 39 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 39 D C 1.003 177.295 176.300 -0.013 0.000 0.986 39 D CA 1.215 55.210 54.000 -0.008 0.000 0.847 39 D CB 0.207 41.004 40.800 -0.006 0.000 0.942 39 D HN 0.394 nan 8.370 nan 0.000 0.467 40 Q N 0.272 120.060 119.800 -0.020 0.000 2.450 40 Q HA -0.092 4.248 4.340 -0.000 0.000 0.294 40 Q C 0.480 176.461 176.000 -0.032 0.000 1.129 40 Q CA 0.500 56.284 55.803 -0.032 0.000 0.970 40 Q CB 0.237 28.946 28.738 -0.048 0.000 1.294 40 Q HN 0.242 nan 8.270 nan 0.000 0.453 41 R N 2.192 122.668 120.500 -0.040 0.000 2.608 41 R HA 0.196 4.536 4.340 -0.000 0.000 0.277 41 R C -0.595 175.680 176.300 -0.042 0.000 1.341 41 R CA -0.309 55.770 56.100 -0.035 0.000 1.199 41 R CB -0.577 29.701 30.300 -0.036 0.000 1.156 41 R HN 0.332 nan 8.270 nan 0.000 0.558 42 I N 1.611 122.163 120.570 -0.031 0.000 2.662 42 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 42 I C 0.758 176.864 176.117 -0.018 0.000 1.046 42 I CA 0.191 61.472 61.300 -0.031 0.000 1.361 42 I CB 1.763 39.752 38.000 -0.018 0.000 1.429 42 I HN 0.323 nan 8.210 nan 0.000 0.558 43 T N 5.633 120.177 114.554 -0.017 0.000 3.186 43 T HA 0.600 4.950 4.350 -0.000 0.000 0.320 43 T C -0.917 173.784 174.700 0.003 0.000 0.955 43 T CA -0.354 61.743 62.100 -0.005 0.000 1.030 43 T CB 0.001 68.864 68.868 -0.008 0.000 1.013 43 T HN 0.244 nan 8.240 nan 0.000 0.454 44 I N 3.779 124.359 120.570 0.017 0.000 2.385 44 I HA 0.636 4.806 4.170 -0.000 0.000 0.294 44 I C 0.981 177.113 176.117 0.024 0.000 0.988 44 I CA -0.185 61.131 61.300 0.027 0.000 1.265 44 I CB 1.773 39.804 38.000 0.052 0.000 1.388 44 I HN 0.696 nan 8.210 nan 0.000 0.480 45 G N 6.630 115.445 108.800 0.025 0.000 2.478 45 G HA2 0.705 4.665 3.960 -0.000 0.000 0.317 45 G HA3 0.705 4.665 3.960 -0.000 0.000 0.317 45 G C -0.991 173.924 174.900 0.025 0.000 1.259 45 G CA -0.470 44.643 45.100 0.023 0.000 0.933 45 G HN 0.425 nan 8.290 nan 0.000 0.478 46 L N 2.369 123.601 121.223 0.016 0.000 2.341 46 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 46 L C 0.179 177.053 176.870 0.007 0.000 1.005 46 L CA -1.021 53.827 54.840 0.013 0.000 0.818 46 L CB 1.823 43.877 42.059 -0.009 0.000 1.259 46 L HN 0.585 nan 8.230 nan 0.000 0.418 47 N N 1.772 120.481 118.700 0.015 0.000 2.782 47 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 47 N C -0.346 175.173 175.510 0.014 0.000 1.101 47 N CA 0.649 53.706 53.050 0.012 0.000 0.764 47 N CB -1.115 37.372 38.487 0.000 0.000 1.122 47 N HN 0.508 nan 8.380 nan 0.000 0.561 48 L N 2.040 123.275 121.223 0.021 0.000 2.615 48 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 48 L C -1.382 175.502 176.870 0.024 0.000 1.183 48 L CA -0.835 54.019 54.840 0.023 0.000 0.933 48 L CB -0.111 41.967 42.059 0.033 0.000 1.199 48 L HN -0.125 nan 8.230 nan 0.000 0.487 49 P HA -0.032 nan 4.420 nan 0.000 0.264 49 P C -0.412 176.898 177.300 0.017 0.000 1.193 49 P CA 0.063 63.171 63.100 0.013 0.000 0.763 49 P CB 1.159 32.863 31.700 0.007 0.000 0.810 50 S N 2.312 118.019 115.700 0.012 0.000 2.511 50 S HA 0.401 4.871 4.470 -0.000 0.000 0.233 50 S C 1.385 175.981 174.600 -0.006 0.000 1.104 50 S CA -0.202 58.002 58.200 0.008 0.000 1.129 50 S CB -0.213 62.996 63.200 0.015 0.000 1.159 50 S HN 0.492 nan 8.310 nan 0.000 0.451 51 G N 2.447 111.242 108.800 -0.007 0.000 2.516 51 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.221 51 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.221 51 G C 0.905 175.793 174.900 -0.020 0.000 1.107 51 G CA 1.036 46.129 45.100 -0.011 0.000 0.747 51 G HN 0.752 nan 8.290 nan 0.000 0.567 52 E N -0.943 119.238 120.200 -0.032 0.000 2.481 52 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 52 E C 1.810 178.374 176.600 -0.059 0.000 1.047 52 E CA 0.133 56.502 56.400 -0.052 0.000 0.867 52 E CB -0.002 29.652 29.700 -0.078 0.000 0.858 52 E HN 0.487 nan 8.360 nan 0.000 0.513 53 M N -2.107 117.467 119.600 -0.043 0.000 2.204 53 M HA 0.214 4.694 4.480 -0.000 0.000 0.407 53 M C 0.934 177.227 176.300 -0.012 0.000 0.920 53 M CA 0.434 55.715 55.300 -0.032 0.000 1.037 53 M CB 2.016 34.593 32.600 -0.037 0.000 2.010 53 M HN 0.212 nan 8.290 nan 0.000 0.674 54 G N 2.445 111.239 108.800 -0.010 0.000 5.045 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.229 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.229 54 G C 0.114 175.016 174.900 0.003 0.000 1.440 54 G CA -0.012 45.086 45.100 -0.003 0.000 0.936 54 G HN 0.380 nan 8.290 nan 0.000 0.690 55 R N 0.695 121.200 120.500 0.008 0.000 2.522 55 R HA 0.600 4.940 4.340 -0.000 0.000 0.283 55 R C -0.033 176.282 176.300 0.025 0.000 1.074 55 R CA -0.352 55.757 56.100 0.015 0.000 0.925 55 R CB 2.148 32.456 30.300 0.013 0.000 1.205 55 R HN 0.791 nan 8.270 nan 0.000 0.436 56 K N 0.415 120.837 120.400 0.036 0.000 2.279 56 K HA 0.631 4.951 4.320 -0.000 0.000 0.238 56 K C -1.061 175.572 176.600 0.055 0.000 1.084 56 K CA -1.022 55.297 56.287 0.054 0.000 0.885 56 K CB 1.405 33.953 32.500 0.080 0.000 1.319 56 K HN 0.168 nan 8.250 nan 0.000 0.494 57 D N 0.043 120.481 120.400 0.063 0.000 2.601 57 D HA 0.487 5.127 4.640 -0.000 0.000 0.230 57 D C -1.363 174.963 176.300 0.044 0.000 1.106 57 D CA -0.487 53.544 54.000 0.052 0.000 0.873 57 D CB 2.057 42.890 40.800 0.055 0.000 1.515 57 D HN 0.459 nan 8.370 nan 0.000 0.468 58 L N 1.446 122.688 121.223 0.031 0.000 2.436 58 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 58 L C -1.429 175.443 176.870 0.004 0.000 0.974 58 L CA -0.612 54.234 54.840 0.010 0.000 0.826 58 L CB 1.531 43.597 42.059 0.012 0.000 1.291 58 L HN 0.335 nan 8.230 nan 0.000 0.406 59 I N 4.854 125.415 120.570 -0.015 0.000 2.382 59 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 59 I C -0.612 175.478 176.117 -0.045 0.000 1.002 59 I CA -0.603 60.685 61.300 -0.020 0.000 1.135 59 I CB 1.644 39.630 38.000 -0.024 0.000 1.288 59 I HN 0.441 nan 8.210 nan 0.000 0.448 60 K N 7.926 128.299 120.400 -0.045 0.000 2.265 60 K HA 0.579 4.899 4.320 -0.000 0.000 0.267 60 K C -0.600 175.950 176.600 -0.082 0.000 0.994 60 K CA -0.504 55.740 56.287 -0.072 0.000 0.860 60 K CB 1.943 34.404 32.500 -0.065 0.000 1.099 60 K HN 0.545 nan 8.250 nan 0.000 0.448 61 I N 1.209 121.709 120.570 -0.117 0.000 2.692 61 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 61 I C 0.199 176.209 176.117 -0.177 0.000 1.191 61 I CA -0.734 60.491 61.300 -0.124 0.000 1.128 61 I CB 0.462 38.391 38.000 -0.119 0.000 1.585 61 I HN 0.598 nan 8.210 nan 0.000 0.558 62 E N 4.805 124.911 120.200 -0.157 0.000 2.829 62 E HA -0.185 4.165 4.350 -0.000 0.000 0.264 62 E C 0.208 176.685 176.600 -0.205 0.000 0.922 62 E CA 0.618 56.910 56.400 -0.180 0.000 0.960 62 E CB 0.324 29.949 29.700 -0.126 0.000 0.918 62 E HN 0.642 nan 8.360 nan 0.000 0.497 63 N N 1.960 120.502 118.700 -0.264 0.000 2.714 63 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 63 N C -1.159 174.178 175.510 -0.287 0.000 1.117 63 N CA 1.555 54.468 53.050 -0.229 0.000 0.719 63 N CB -1.448 36.989 38.487 -0.083 0.000 1.081 63 N HN 0.360 nan 8.380 nan 0.000 0.557 64 T N 0.412 114.659 114.554 -0.512 0.000 2.886 64 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 64 T C -0.502 173.785 174.700 -0.689 0.000 1.012 64 T CA -0.422 61.447 62.100 -0.385 0.000 0.982 64 T CB 1.117 69.866 68.868 -0.198 0.000 1.018 64 T HN 0.047 nan 8.240 nan 0.000 0.451 65 F N 2.308 122.243 119.950 -0.025 0.000 2.493 65 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 65 F C -0.004 175.785 175.800 -0.019 0.000 1.126 65 F CA -1.213 56.772 58.000 -0.026 0.000 0.937 65 F CB 1.151 40.136 39.000 -0.024 0.000 1.146 65 F HN 0.201 nan 8.300 nan 0.000 0.442 66 L N 2.761 124.052 121.223 0.114 0.000 2.350 66 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 66 L C 0.528 177.444 176.870 0.077 0.000 1.099 66 L CA -0.707 54.173 54.840 0.066 0.000 0.808 66 L CB 1.222 43.288 42.059 0.011 0.000 1.149 66 L HN 0.714 nan 8.230 nan 0.000 0.442 67 S N 0.328 116.063 115.700 0.059 0.000 2.624 67 S HA 0.025 4.495 4.470 -0.000 0.000 0.263 67 S C 0.954 175.573 174.600 0.032 0.000 1.287 67 S CA -0.601 57.627 58.200 0.046 0.000 0.990 67 S CB 1.379 64.604 63.200 0.041 0.000 0.950 67 S HN 0.767 nan 8.310 nan 0.000 0.561 68 E N 1.162 121.377 120.200 0.024 0.000 2.171 68 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 68 E C 0.722 177.333 176.600 0.018 0.000 0.997 68 E CA 2.178 58.588 56.400 0.017 0.000 0.810 68 E CB -0.528 29.179 29.700 0.012 0.000 0.738 68 E HN 0.792 nan 8.360 nan 0.000 0.467 69 D N 0.442 120.859 120.400 0.027 0.000 2.085 69 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 69 D C 2.173 178.500 176.300 0.045 0.000 0.981 69 D CA 1.267 55.290 54.000 0.037 0.000 0.834 69 D CB -0.350 40.475 40.800 0.043 0.000 0.992 69 D HN 0.229 nan 8.370 nan 0.000 0.457 70 Q N 0.236 120.064 119.800 0.047 0.000 2.248 70 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 70 Q C 2.119 178.109 176.000 -0.016 0.000 0.984 70 Q CA 0.784 56.616 55.803 0.048 0.000 0.875 70 Q CB 0.005 28.772 28.738 0.049 0.000 0.910 70 Q HN 0.216 nan 8.270 nan 0.000 0.433 71 V N 0.704 120.607 119.914 -0.018 0.000 2.302 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 71 V C 1.440 177.508 176.094 -0.044 0.000 1.036 71 V CA 1.839 64.111 62.300 -0.047 0.000 1.020 71 V CB -0.487 31.323 31.823 -0.021 0.000 0.657 71 V HN 0.256 nan 8.190 nan 0.000 0.453 72 D N -0.066 120.330 120.400 -0.007 0.000 2.149 72 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 72 D C 2.267 178.580 176.300 0.022 0.000 1.001 72 D CA 1.212 55.216 54.000 0.008 0.000 0.849 72 D CB -0.268 40.546 40.800 0.023 0.000 0.939 72 D HN 0.336 nan 8.370 nan 0.000 0.449 73 Q N -0.423 119.410 119.800 0.055 0.000 2.368 73 Q HA -0.069 4.271 4.340 -0.000 0.000 0.210 73 Q C 1.871 177.936 176.000 0.109 0.000 0.982 73 Q CA 0.379 56.270 55.803 0.148 0.000 0.884 73 Q CB -0.060 28.882 28.738 0.340 0.000 0.933 73 Q HN 0.387 nan 8.270 nan 0.000 0.460 74 L N -0.369 120.817 121.223 -0.062 0.000 2.478 74 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 74 L C 2.129 179.019 176.870 0.033 0.000 1.140 74 L CA 0.797 55.594 54.840 -0.072 0.000 0.842 74 L CB -1.350 40.597 42.059 -0.186 0.000 0.953 74 L HN 0.064 nan 8.230 nan 0.000 0.452 75 A N 0.384 123.206 122.820 0.004 0.000 1.958 75 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 75 A C 2.170 179.704 177.584 -0.084 0.000 1.178 75 A CA 1.666 53.684 52.037 -0.031 0.000 0.642 75 A CB -0.412 18.565 19.000 -0.039 0.000 0.816 75 A HN 0.346 nan 8.150 nan 0.000 0.453 76 L N -2.553 118.578 121.223 -0.152 0.000 2.270 76 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 76 L C 2.084 178.684 176.870 -0.450 0.000 1.104 76 L CA 1.393 56.004 54.840 -0.382 0.000 0.804 76 L CB -0.717 40.967 42.059 -0.625 0.000 0.937 76 L HN 0.527 nan 8.230 nan 0.000 0.450 77 Y N -1.253 119.066 120.300 0.031 0.000 2.353 77 Y HA 0.421 4.971 4.550 -0.000 0.000 0.294 77 Y C 1.535 177.445 175.900 0.017 0.000 1.135 77 Y CA 0.226 58.349 58.100 0.040 0.000 1.176 77 Y CB -0.172 38.328 38.460 0.065 0.000 1.124 77 Y HN -0.054 nan 8.280 nan 0.000 0.537 78 A N 1.170 124.079 122.820 0.149 0.000 3.248 78 A HA 0.352 4.672 4.320 -0.000 0.000 0.315 78 A C -1.867 175.737 177.584 0.034 0.000 0.974 78 A CA -1.234 50.847 52.037 0.074 0.000 0.939 78 A CB -0.270 18.762 19.000 0.053 0.000 1.061 78 A HN 0.054 nan 8.150 nan 0.000 0.481 79 P HA -0.262 nan 4.420 nan 0.000 0.218 79 P C 0.906 178.211 177.300 0.008 0.000 1.152 79 P CA 1.589 64.687 63.100 -0.003 0.000 0.857 79 P CB 0.237 31.927 31.700 -0.017 0.000 0.787 80 Q N -0.309 119.505 119.800 0.024 0.000 2.201 80 Q HA 0.306 4.646 4.340 -0.000 0.000 0.217 80 Q C 0.086 176.129 176.000 0.071 0.000 0.860 80 Q CA -0.477 55.349 55.803 0.039 0.000 0.984 80 Q CB -0.486 28.273 28.738 0.035 0.000 1.095 80 Q HN 0.052 nan 8.270 nan 0.000 0.477 81 A N 1.508 124.358 122.820 0.049 0.000 2.409 81 A HA 0.432 4.752 4.320 -0.000 0.000 0.267 81 A C 0.283 177.872 177.584 0.008 0.000 1.127 81 A CA -0.022 52.040 52.037 0.041 0.000 0.795 81 A CB 0.058 19.060 19.000 0.004 0.000 1.061 81 A HN 0.405 nan 8.150 nan 0.000 0.502 82 T N 1.465 116.007 114.554 -0.021 0.000 2.875 82 T HA 0.443 4.792 4.350 -0.000 0.000 0.307 82 T C 0.054 174.708 174.700 -0.078 0.000 1.013 82 T CA -0.621 61.452 62.100 -0.046 0.000 0.970 82 T CB -0.340 68.499 68.868 -0.048 0.000 0.986 82 T HN 0.360 nan 8.240 nan 0.000 0.536 83 V N 4.189 124.072 119.914 -0.050 0.000 2.763 83 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 83 V C 0.385 176.456 176.094 -0.038 0.000 1.059 83 V CA -0.390 61.879 62.300 -0.051 0.000 1.138 83 V CB 0.156 31.957 31.823 -0.035 0.000 0.940 83 V HN 0.840 nan 8.190 nan 0.000 0.489 84 N N 3.010 121.686 118.700 -0.040 0.000 2.258 84 N HA 0.432 5.172 4.740 -0.000 0.000 0.299 84 N C -0.710 174.809 175.510 0.014 0.000 1.047 84 N CA -0.713 52.324 53.050 -0.020 0.000 0.814 84 N CB 2.386 40.847 38.487 -0.044 0.000 1.413 84 N HN 0.568 nan 8.380 nan 0.000 0.478 85 R N 2.071 122.609 120.500 0.063 0.000 2.229 85 R HA 0.555 4.895 4.340 -0.000 0.000 0.328 85 R C -0.683 175.699 176.300 0.137 0.000 1.009 85 R CA -0.232 55.969 56.100 0.169 0.000 0.864 85 R CB 0.502 30.896 30.300 0.158 0.000 1.085 85 R HN 0.545 nan 8.270 nan 0.000 0.453 86 I N 4.304 124.971 120.570 0.163 0.000 2.500 86 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 86 I C -0.565 175.644 176.117 0.153 0.000 1.063 86 I CA -0.405 60.941 61.300 0.076 0.000 1.062 86 I CB 2.045 40.016 38.000 -0.047 0.000 1.223 86 I HN 0.746 nan 8.210 nan 0.000 0.435 87 D N 2.761 123.246 120.400 0.140 0.000 2.516 87 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 87 D C 0.122 176.450 176.300 0.047 0.000 1.246 87 D CA -0.101 53.995 54.000 0.159 0.000 0.808 87 D CB 0.439 41.346 40.800 0.177 0.000 1.147 87 D HN 0.290 nan 8.370 nan 0.000 0.527 88 N N 0.027 118.734 118.700 0.013 0.000 2.725 88 N HA 0.016 4.756 4.740 -0.000 0.000 0.225 88 N C -0.912 174.660 175.510 0.104 0.000 1.465 88 N CA -0.178 52.895 53.050 0.038 0.000 0.830 88 N CB 0.316 38.843 38.487 0.065 0.000 1.460 88 N HN -0.014 nan 8.380 nan 0.000 0.538 89 Y N -1.269 119.032 120.300 0.002 0.000 4.535 89 Y HA -0.345 4.205 4.550 -0.000 0.000 0.301 89 Y C 0.424 176.314 175.900 -0.017 0.000 1.046 89 Y CA 1.646 59.736 58.100 -0.017 0.000 1.970 89 Y CB -0.815 37.636 38.460 -0.015 0.000 1.093 89 Y HN 0.454 nan 8.280 nan 0.000 0.460 90 E N -1.840 118.420 120.200 0.100 0.000 2.445 90 E HA 0.648 4.998 4.350 -0.000 0.000 0.273 90 E C -0.885 175.739 176.600 0.040 0.000 0.961 90 E CA -0.531 55.911 56.400 0.070 0.000 0.807 90 E CB 1.738 31.483 29.700 0.075 0.000 1.362 90 E HN -0.130 nan 8.360 nan 0.000 0.453 91 V N 2.140 122.074 119.914 0.033 0.000 2.540 91 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 91 V C 1.089 177.201 176.094 0.031 0.000 1.024 91 V CA 0.582 62.898 62.300 0.027 0.000 1.105 91 V CB 0.680 32.516 31.823 0.021 0.000 0.938 91 V HN 0.607 nan 8.190 nan 0.000 0.482 92 V N 2.060 121.995 119.914 0.036 0.000 3.528 92 V HA 0.766 4.886 4.120 -0.000 0.000 0.294 92 V C 0.572 176.679 176.094 0.022 0.000 1.404 92 V CA 0.679 62.996 62.300 0.029 0.000 1.065 92 V CB 0.091 31.933 31.823 0.031 0.000 0.904 92 V HN 1.273 nan 8.190 nan 0.000 0.435 93 G N 0.493 109.309 108.800 0.025 0.000 2.146 93 G HA2 0.214 4.174 3.960 -0.000 0.000 0.261 93 G HA3 0.214 4.174 3.960 -0.000 0.000 0.261 93 G C -1.090 173.822 174.900 0.019 0.000 1.745 93 G CA -0.879 44.232 45.100 0.019 0.000 0.905 93 G HN 0.270 nan 8.290 nan 0.000 0.746 94 K N 0.224 120.630 120.400 0.011 0.000 2.209 94 K HA 0.859 5.179 4.320 -0.000 0.000 0.238 94 K C -0.162 176.441 176.600 0.005 0.000 1.028 94 K CA -0.753 55.536 56.287 0.004 0.000 0.935 94 K CB 1.523 34.025 32.500 0.004 0.000 1.162 94 K HN 0.468 nan 8.250 nan 0.000 0.485 95 S N 0.388 116.088 115.700 -0.001 0.000 2.566 95 S HA 0.289 4.758 4.470 -0.000 0.000 0.273 95 S C -1.256 173.344 174.600 -0.001 0.000 1.157 95 S CA -0.832 57.368 58.200 0.000 0.000 0.938 95 S CB 2.042 65.241 63.200 -0.000 0.000 1.087 95 S HN 0.555 nan 8.310 nan 0.000 0.474 96 R N 2.009 122.511 120.500 0.003 0.000 2.393 96 R HA 0.574 4.914 4.340 -0.000 0.000 0.310 96 R C -2.999 173.300 176.300 -0.002 0.000 0.968 96 R CA -1.807 54.296 56.100 0.005 0.000 0.867 96 R CB 0.554 30.860 30.300 0.009 0.000 1.124 96 R HN 0.254 nan 8.270 nan 0.000 0.450 97 P HA 0.094 nan 4.420 nan 0.000 0.267 97 P C -1.323 175.970 177.300 -0.011 0.000 1.209 97 P CA 0.192 63.284 63.100 -0.013 0.000 0.763 97 P CB 1.254 32.943 31.700 -0.017 0.000 0.816 98 S N 2.807 118.502 115.700 -0.010 0.000 2.472 98 S HA 0.363 4.833 4.470 -0.000 0.000 0.303 98 S C -0.224 174.369 174.600 -0.011 0.000 1.099 98 S CA -0.786 57.408 58.200 -0.010 0.000 1.077 98 S CB 0.814 64.011 63.200 -0.005 0.000 1.031 98 S HN 0.365 nan 8.310 nan 0.000 0.487 99 L N 5.246 126.457 121.223 -0.020 0.000 2.559 99 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 99 L C -2.130 174.736 176.870 -0.006 0.000 1.232 99 L CA -0.179 54.647 54.840 -0.023 0.000 0.885 99 L CB 0.246 42.282 42.059 -0.037 0.000 1.131 99 L HN 0.390 nan 8.230 nan 0.000 0.498 100 P HA 0.255 nan 4.420 nan 0.000 0.298 100 P C -0.539 176.774 177.300 0.022 0.000 1.334 100 P CA -0.725 62.386 63.100 0.018 0.000 0.942 100 P CB 1.448 33.170 31.700 0.036 0.000 1.162 101 E N 2.384 122.597 120.200 0.022 0.000 2.130 101 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 101 E C 0.085 176.708 176.600 0.038 0.000 0.998 101 E CA 0.996 57.410 56.400 0.023 0.000 0.806 101 E CB -0.065 29.646 29.700 0.018 0.000 0.738 101 E HN 0.387 nan 8.360 nan 0.000 0.459 102 R N -0.313 120.217 120.500 0.050 0.000 2.808 102 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 102 R C -1.047 175.312 176.300 0.098 0.000 0.995 102 R CA -0.750 55.395 56.100 0.074 0.000 0.917 102 R CB 2.057 32.391 30.300 0.057 0.000 1.217 102 R HN 0.015 nan 8.270 nan 0.000 0.471 103 I N 1.739 122.393 120.570 0.141 0.000 2.542 103 I HA 0.249 4.419 4.170 -0.000 0.000 0.278 103 I C -1.161 175.077 176.117 0.202 0.000 1.069 103 I CA -0.586 60.806 61.300 0.154 0.000 1.100 103 I CB 1.788 39.858 38.000 0.117 0.000 1.204 103 I HN 0.466 nan 8.210 nan 0.000 0.470 104 D N 3.737 124.228 120.400 0.151 0.000 2.388 104 D HA 0.367 5.007 4.640 -0.000 0.000 0.254 104 D C 0.793 177.155 176.300 0.103 0.000 1.111 104 D CA -0.035 54.046 54.000 0.136 0.000 0.993 104 D CB 0.616 41.467 40.800 0.085 0.000 1.118 104 D HN 0.439 nan 8.370 nan 0.000 0.502 105 N N -0.871 117.885 118.700 0.094 0.000 2.215 105 N HA -0.310 4.430 4.740 -0.000 0.000 0.224 105 N C 1.468 176.978 175.510 0.001 0.000 0.648 105 N CA 1.935 55.009 53.050 0.041 0.000 3.438 105 N CB -1.253 37.230 38.487 -0.008 0.000 0.793 105 N HN 0.352 nan 8.380 nan 0.000 0.380 106 V N -1.381 118.506 119.914 -0.045 0.000 2.407 106 V HA 0.019 4.139 4.120 -0.000 0.000 0.248 106 V C 1.204 177.287 176.094 -0.018 0.000 1.055 106 V CA 1.334 63.568 62.300 -0.111 0.000 1.049 106 V CB -0.551 31.150 31.823 -0.204 0.000 0.662 106 V HN 0.306 nan 8.190 nan 0.000 0.455 107 L N -0.134 121.106 121.223 0.028 0.000 2.488 107 L HA 0.582 4.922 4.340 -0.000 0.000 0.249 107 L C -0.089 176.824 176.870 0.073 0.000 1.151 107 L CA -0.506 54.319 54.840 -0.025 0.000 0.806 107 L CB 1.209 43.085 42.059 -0.305 0.000 1.261 107 L HN 0.033 nan 8.230 nan 0.000 0.484 108 V N -1.221 118.722 119.914 0.048 0.000 3.102 108 V HA 0.286 4.406 4.120 -0.000 0.000 0.312 108 V C -0.873 175.355 176.094 0.222 0.000 1.135 108 V CA -0.881 61.508 62.300 0.150 0.000 1.022 108 V CB 2.076 33.961 31.823 0.103 0.000 1.056 108 V HN 0.854 nan 8.190 nan 0.000 0.436 109 C N 4.128 123.601 119.300 0.289 0.000 2.265 109 C HA 0.469 4.928 4.460 -0.000 0.000 0.332 109 C C -0.840 174.232 174.990 0.137 0.000 1.248 109 C CA -1.384 57.800 59.018 0.275 0.000 1.727 109 C CB 0.765 28.584 27.740 0.132 0.000 2.348 109 C HN 0.814 nan 8.230 nan 0.000 0.519 110 P HA -0.145 nan 4.420 nan 0.000 0.217 110 P C -0.040 177.100 177.300 -0.267 0.000 1.148 110 P CA 1.307 64.137 63.100 -0.451 0.000 0.828 110 P CB -0.071 30.938 31.700 -1.152 0.000 0.783 111 N N -0.917 117.697 118.700 -0.142 0.000 2.402 111 N HA 0.015 4.755 4.740 -0.000 0.000 0.252 111 N C 1.031 176.703 175.510 0.270 0.000 1.118 111 N CA 0.190 53.337 53.050 0.161 0.000 0.945 111 N CB 0.152 38.861 38.487 0.370 0.000 1.147 111 N HN -0.101 nan 8.380 nan 0.000 0.495 112 S N 3.134 118.895 115.700 0.100 0.000 2.383 112 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 112 S C 1.476 176.163 174.600 0.145 0.000 1.030 112 S CA 1.045 59.222 58.200 -0.038 0.000 1.002 112 S CB -0.476 62.657 63.200 -0.112 0.000 0.829 112 S HN 0.661 nan 8.310 nan 0.000 0.467 113 N N 0.705 119.490 118.700 0.142 0.000 2.609 113 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 113 N C -0.010 175.588 175.510 0.148 0.000 1.157 113 N CA 0.097 53.222 53.050 0.125 0.000 0.918 113 N CB -0.647 37.891 38.487 0.085 0.000 0.978 113 N HN 0.559 nan 8.380 nan 0.000 0.448 114 C N 0.493 119.926 119.300 0.221 0.000 2.657 114 C HA 0.105 4.565 4.460 -0.000 0.000 0.404 114 C C 2.181 177.179 174.990 0.014 0.000 1.369 114 C CA -0.833 58.238 59.018 0.089 0.000 1.665 114 C CB -1.627 26.106 27.740 -0.012 0.000 2.453 114 C HN 0.473 nan 8.230 nan 0.000 0.599 115 I N 5.364 125.907 120.570 -0.044 0.000 2.399 115 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 115 I C 2.529 178.527 176.117 -0.198 0.000 1.146 115 I CA 2.411 63.651 61.300 -0.099 0.000 1.412 115 I CB -0.088 37.835 38.000 -0.128 0.000 1.076 115 I HN 0.911 nan 8.210 nan 0.000 0.432 116 S N -0.730 114.773 115.700 -0.328 0.000 2.402 116 S HA -0.330 4.140 4.470 -0.000 0.000 0.233 116 S C 1.963 176.407 174.600 -0.260 0.000 1.030 116 S CA 1.824 59.778 58.200 -0.410 0.000 1.003 116 S CB -1.286 61.699 63.200 -0.358 0.000 0.813 116 S HN 0.684 nan 8.310 nan 0.000 0.477 117 H N 1.369 120.405 119.070 -0.056 0.000 2.456 117 H HA 0.228 4.784 4.556 -0.000 0.000 0.296 117 H C 2.324 177.629 175.328 -0.038 0.000 1.079 117 H CA 1.306 57.336 56.048 -0.029 0.000 1.322 117 H CB -0.148 29.606 29.762 -0.015 0.000 1.388 117 H HN 0.627 nan 8.280 nan 0.000 0.538 118 A N 0.097 122.947 122.820 0.049 0.000 2.035 118 A HA 0.061 4.381 4.320 -0.000 0.000 0.208 118 A C 0.842 178.412 177.584 -0.023 0.000 1.206 118 A CA -0.051 51.995 52.037 0.014 0.000 0.773 118 A CB 0.569 19.574 19.000 0.009 0.000 0.878 118 A HN 0.109 nan 8.150 nan 0.000 0.469 119 E N 0.816 120.978 120.200 -0.063 0.000 2.314 119 E HA 0.255 4.605 4.350 -0.000 0.000 0.262 119 E C -2.404 174.155 176.600 -0.069 0.000 1.093 119 E CA -2.205 54.151 56.400 -0.074 0.000 0.908 119 E CB -0.010 29.622 29.700 -0.114 0.000 1.091 119 E HN 0.134 nan 8.360 nan 0.000 0.425 120 P HA 0.039 nan 4.420 nan 0.000 0.235 120 P C -0.423 176.852 177.300 -0.042 0.000 1.765 120 P CA 0.070 63.149 63.100 -0.036 0.000 1.034 120 P CB -0.459 31.226 31.700 -0.024 0.000 1.984 121 V N -1.225 118.652 119.914 -0.062 0.000 2.443 121 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 121 V C 0.188 176.290 176.094 0.013 0.000 1.021 121 V CA -0.858 61.410 62.300 -0.053 0.000 0.848 121 V CB 1.582 33.268 31.823 -0.228 0.000 0.998 121 V HN 0.045 nan 8.190 nan 0.000 0.424 122 S N 3.960 119.698 115.700 0.063 0.000 2.510 122 S HA 0.346 4.816 4.470 -0.000 0.000 0.279 122 S C 0.824 175.511 174.600 0.145 0.000 1.284 122 S CA 0.127 58.374 58.200 0.078 0.000 1.059 122 S CB 0.628 63.864 63.200 0.060 0.000 0.901 122 S HN 1.386 nan 8.310 nan 0.000 0.491 123 S N 3.216 119.005 115.700 0.148 0.000 2.569 123 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 123 S C 0.051 174.750 174.600 0.165 0.000 1.353 123 S CA -0.520 57.802 58.200 0.202 0.000 1.023 123 S CB 0.908 64.303 63.200 0.325 0.000 0.876 123 S HN 0.607 nan 8.310 nan 0.000 0.540 124 S N 1.285 117.003 115.700 0.030 0.000 2.562 124 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 124 S C -1.935 172.569 174.600 -0.160 0.000 1.160 124 S CA -0.797 57.406 58.200 0.004 0.000 0.933 124 S CB 0.243 63.366 63.200 -0.128 0.000 1.100 124 S HN 0.609 nan 8.310 nan 0.000 0.468 125 F N 2.391 122.335 119.950 -0.011 0.000 2.561 125 F HA 0.713 5.240 4.527 -0.000 0.000 0.313 125 F C 0.417 176.219 175.800 0.002 0.000 1.126 125 F CA -0.598 57.406 58.000 0.005 0.000 0.918 125 F CB 2.028 41.057 39.000 0.049 0.000 1.199 125 F HN 0.752 nan 8.300 nan 0.000 0.444 126 A N 2.637 125.547 122.820 0.149 0.000 2.363 126 A HA 0.682 5.002 4.320 -0.000 0.000 0.270 126 A C -0.644 177.011 177.584 0.118 0.000 1.121 126 A CA -0.459 51.633 52.037 0.092 0.000 0.800 126 A CB 0.380 19.399 19.000 0.032 0.000 1.052 126 A HN 0.546 nan 8.150 nan 0.000 0.493 127 V N 2.808 122.768 119.914 0.078 0.000 2.481 127 V HA 0.635 4.755 4.120 -0.000 0.000 0.286 127 V C 0.409 176.521 176.094 0.031 0.000 1.042 127 V CA -0.505 61.827 62.300 0.054 0.000 0.928 127 V CB 1.261 33.100 31.823 0.027 0.000 0.986 127 V HN 0.948 nan 8.190 nan 0.000 0.462 128 R N 3.546 124.061 120.500 0.026 0.000 2.510 128 R HA 0.378 4.718 4.340 -0.000 0.000 0.294 128 R C -0.790 175.513 176.300 0.006 0.000 1.056 128 R CA -0.711 55.398 56.100 0.015 0.000 0.918 128 R CB 1.192 31.504 30.300 0.020 0.000 1.187 128 R HN 0.725 nan 8.270 nan 0.000 0.437 129 K N 5.198 125.594 120.400 -0.007 0.000 2.250 129 K HA 0.153 4.473 4.320 -0.000 0.000 0.285 129 K C -0.682 175.917 176.600 -0.002 0.000 1.097 129 K CA -0.467 55.810 56.287 -0.016 0.000 0.913 129 K CB 0.411 32.893 32.500 -0.030 0.000 1.179 129 K HN 0.626 nan 8.250 nan 0.000 0.462 130 R N 2.985 123.491 120.500 0.011 0.000 2.393 130 R HA 0.485 4.825 4.340 -0.000 0.000 0.315 130 R C -0.708 175.605 176.300 0.021 0.000 0.952 130 R CA -0.740 55.369 56.100 0.014 0.000 0.842 130 R CB 1.454 31.764 30.300 0.017 0.000 1.163 130 R HN 0.476 nan 8.270 nan 0.000 0.450 131 A N 3.567 126.396 122.820 0.014 0.000 2.291 131 A HA -0.257 4.063 4.320 -0.000 0.000 0.304 131 A C 0.257 177.858 177.584 0.028 0.000 0.929 131 A CA 1.384 53.431 52.037 0.016 0.000 1.299 131 A CB -0.971 18.036 19.000 0.013 0.000 0.702 131 A HN 1.175 nan 8.150 nan 0.000 0.303 132 N N -0.622 118.095 118.700 0.029 0.000 2.909 132 N HA -0.240 4.500 4.740 -0.000 0.000 0.242 132 N C -0.159 175.399 175.510 0.080 0.000 0.975 132 N CA 1.804 54.879 53.050 0.042 0.000 0.921 132 N CB -1.077 37.430 38.487 0.033 0.000 1.112 132 N HN 1.313 nan 8.380 nan 0.000 0.581 133 D N -1.126 119.331 120.400 0.095 0.000 2.918 133 D HA 0.304 4.944 4.640 -0.000 0.000 0.342 133 D C -1.427 174.938 176.300 0.108 0.000 1.403 133 D CA -0.622 53.504 54.000 0.209 0.000 0.776 133 D CB 0.607 41.547 40.800 0.233 0.000 1.365 133 D HN 0.023 nan 8.370 nan 0.000 0.468 134 I N 0.338 121.029 120.570 0.201 0.000 2.499 134 I HA 0.561 4.731 4.170 -0.000 0.000 0.288 134 I C -0.136 176.087 176.117 0.177 0.000 1.048 134 I CA -0.966 60.359 61.300 0.043 0.000 1.062 134 I CB 1.854 39.709 38.000 -0.242 0.000 1.238 134 I HN 0.614 nan 8.210 nan 0.000 0.426 135 A N 7.752 130.633 122.820 0.102 0.000 2.331 135 A HA 0.829 5.149 4.320 -0.000 0.000 0.283 135 A C -0.632 177.023 177.584 0.118 0.000 1.142 135 A CA -0.210 51.892 52.037 0.108 0.000 0.812 135 A CB 0.482 19.520 19.000 0.063 0.000 1.074 135 A HN 0.705 nan 8.150 nan 0.000 0.497 136 L N 2.155 123.484 121.223 0.176 0.000 2.385 136 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 136 L C -0.063 177.034 176.870 0.378 0.000 0.990 136 L CA -0.542 54.451 54.840 0.255 0.000 0.821 136 L CB 2.049 44.208 42.059 0.167 0.000 1.279 136 L HN 0.802 nan 8.230 nan 0.000 0.412 137 K N 3.013 123.616 120.400 0.340 0.000 2.502 137 K HA 0.350 4.670 4.320 -0.000 0.000 0.254 137 K C -0.590 176.041 176.600 0.050 0.000 0.947 137 K CA -0.532 55.871 56.287 0.193 0.000 0.834 137 K CB 1.839 34.363 32.500 0.039 0.000 1.112 137 K HN 0.751 nan 8.250 nan 0.000 0.427 138 C N 4.511 123.745 119.300 -0.110 0.000 2.597 138 C HA 0.026 4.486 4.460 -0.000 0.000 0.412 138 C C 1.799 176.528 174.990 -0.435 0.000 1.348 138 C CA 0.192 58.834 59.018 -0.627 0.000 1.769 138 C CB -0.159 27.381 27.740 -0.334 0.000 2.641 138 C HN 1.149 nan 8.230 nan 0.000 0.612 139 K N 2.618 122.636 120.400 -0.637 0.000 2.283 139 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 139 K C 0.578 176.776 176.600 -0.671 0.000 1.048 139 K CA 1.749 57.640 56.287 -0.660 0.000 0.948 139 K CB -0.039 31.905 32.500 -0.926 0.000 0.742 139 K HN 0.897 nan 8.250 nan 0.000 0.458 140 Y N -0.108 120.085 120.300 -0.180 0.000 2.296 140 Y HA -0.062 4.488 4.550 0.000 0.000 0.271 140 Y C 2.702 178.557 175.900 -0.074 0.000 1.102 140 Y CA 0.487 58.516 58.100 -0.118 0.000 1.147 140 Y CB -1.020 37.362 38.460 -0.130 0.000 1.070 140 Y HN 0.225 nan 8.280 nan 0.000 0.495 141 C N 0.619 119.990 119.300 0.119 0.000 2.422 141 C HA -0.025 4.435 4.460 -0.000 0.000 0.286 141 C C 0.877 175.887 174.990 0.034 0.000 1.412 141 C CA 0.373 59.443 59.018 0.087 0.000 1.786 141 C CB -1.653 26.169 27.740 0.136 0.000 1.835 141 C HN 0.731 nan 8.230 nan 0.000 0.533 142 E N -1.060 119.133 120.200 -0.012 0.000 2.971 142 E HA -0.227 4.123 4.350 -0.000 0.000 0.278 142 E C -0.530 176.035 176.600 -0.058 0.000 1.009 142 E CA 0.819 57.190 56.400 -0.049 0.000 0.862 142 E CB -1.315 28.359 29.700 -0.043 0.000 1.436 142 E HN 0.618 nan 8.360 nan 0.000 0.434 143 K N 1.537 121.910 120.400 -0.045 0.000 2.227 143 K HA 0.306 4.626 4.320 -0.000 0.000 0.280 143 K C -0.250 176.071 176.600 -0.465 0.000 1.041 143 K CA -0.178 55.978 56.287 -0.219 0.000 0.905 143 K CB 1.172 33.605 32.500 -0.111 0.000 1.068 143 K HN 0.161 nan 8.250 nan 0.000 0.470 144 E N 2.771 122.647 120.200 -0.541 0.000 2.227 144 E HA 0.370 4.720 4.350 -0.000 0.000 0.282 144 E C -1.038 175.146 176.600 -0.693 0.000 1.015 144 E CA -0.386 55.770 56.400 -0.408 0.000 0.823 144 E CB 0.462 30.056 29.700 -0.177 0.000 1.081 144 E HN 0.311 nan 8.360 nan 0.000 0.396 145 F N 1.152 121.168 119.950 0.111 0.000 2.620 145 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 145 F C 0.298 176.133 175.800 0.058 0.000 1.069 145 F CA -1.158 56.889 58.000 0.078 0.000 0.953 145 F CB 1.700 40.751 39.000 0.086 0.000 1.322 145 F HN 0.237 nan 8.300 nan 0.000 0.479 146 S N 0.961 116.797 115.700 0.226 0.000 2.528 146 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 146 S C 1.391 176.014 174.600 0.040 0.000 1.297 146 S CA -0.521 57.742 58.200 0.105 0.000 1.052 146 S CB 0.088 63.292 63.200 0.008 0.000 0.917 146 S HN 0.808 nan 8.310 nan 0.000 0.492 147 H N 4.933 124.015 119.070 0.021 0.000 2.460 147 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 147 H C 1.162 176.463 175.328 -0.045 0.000 1.103 147 H CA 1.807 57.831 56.048 -0.039 0.000 1.292 147 H CB -0.511 29.209 29.762 -0.070 0.000 1.376 147 H HN 0.579 nan 8.280 nan 0.000 0.531 148 N N 0.972 119.221 118.700 -0.751 0.000 2.120 148 N HA -0.095 4.644 4.740 -0.000 0.000 0.188 148 N C 2.249 177.641 175.510 -0.197 0.000 1.024 148 N CA 1.467 54.234 53.050 -0.472 0.000 0.852 148 N CB -0.298 37.953 38.487 -0.393 0.000 1.003 148 N HN 0.296 nan 8.380 nan 0.000 0.424 149 V N 0.694 120.530 119.914 -0.131 0.000 2.379 149 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 149 V C 2.440 178.477 176.094 -0.094 0.000 1.044 149 V CA 0.949 63.209 62.300 -0.068 0.000 1.036 149 V CB -0.568 31.262 31.823 0.012 0.000 0.664 149 V HN 0.032 nan 8.190 nan 0.000 0.453 150 V N 0.065 119.924 119.914 -0.091 0.000 2.490 150 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 150 V C 2.246 178.268 176.094 -0.121 0.000 1.061 150 V CA 1.785 63.995 62.300 -0.149 0.000 1.064 150 V CB -0.654 31.044 31.823 -0.208 0.000 0.670 150 V HN 0.433 nan 8.190 nan 0.000 0.461 151 L N -0.235 120.938 121.223 -0.085 0.000 2.095 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 151 L C 2.740 179.597 176.870 -0.020 0.000 1.080 151 L CA 1.155 55.974 54.840 -0.035 0.000 0.759 151 L CB -0.854 41.193 42.059 -0.020 0.000 0.914 151 L HN 0.299 nan 8.230 nan 0.000 0.439 152 A N -0.114 122.681 122.820 -0.041 0.000 1.837 152 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 152 A C 0.928 178.495 177.584 -0.027 0.000 1.210 152 A CA 1.960 53.979 52.037 -0.029 0.000 0.632 152 A CB -0.428 18.548 19.000 -0.039 0.000 0.843 152 A HN 0.616 nan 8.150 nan 0.000 0.448 153 N N 0.000 118.672 118.700 -0.047 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 153 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667