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 1b9c_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTISFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.948 174.900 0.080 0.000 0.946 4 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 5 E N 1.057 121.292 120.200 0.059 0.000 2.085 5 E HA -0.182 4.169 4.350 0.002 0.000 0.194 5 E C 1.884 178.567 176.600 0.139 0.000 0.994 5 E CA 1.869 58.327 56.400 0.098 0.000 0.801 5 E CB 0.073 29.774 29.700 0.002 0.000 0.743 5 E HN 0.553 nan 8.360 nan 0.000 0.453 6 E N 0.130 120.355 120.200 0.041 0.000 2.512 6 E HA -0.062 4.288 4.350 0.002 0.000 0.195 6 E C 1.618 178.186 176.600 -0.052 0.000 1.083 6 E CA 0.278 56.683 56.400 0.007 0.000 0.873 6 E CB -0.258 29.427 29.700 -0.026 0.000 0.897 6 E HN 0.356 nan 8.360 nan 0.000 0.514 7 L N -0.719 120.433 121.223 -0.119 0.000 2.341 7 L HA 0.120 4.461 4.340 0.002 0.000 0.214 7 L C 0.690 177.349 176.870 -0.351 0.000 1.115 7 L CA 0.523 55.124 54.840 -0.399 0.000 0.820 7 L CB -0.009 41.549 42.059 -0.836 0.000 0.944 7 L HN 0.129 nan 8.230 nan 0.000 0.452 8 F N -1.178 118.809 119.950 0.062 0.000 2.750 8 F HA 0.078 4.606 4.527 0.001 0.000 0.297 8 F C 2.018 177.876 175.800 0.096 0.000 1.138 8 F CA 0.052 58.122 58.000 0.116 0.000 1.346 8 F CB -0.320 38.700 39.000 0.033 0.000 0.965 8 F HN -0.014 nan 8.300 nan 0.000 0.514 9 T N -3.083 111.576 114.554 0.175 0.000 2.976 9 T HA 0.224 4.575 4.350 0.002 0.000 0.257 9 T C 1.496 176.265 174.700 0.116 0.000 1.051 9 T CA 0.644 62.816 62.100 0.119 0.000 1.141 9 T CB -0.421 68.485 68.868 0.062 0.000 0.881 9 T HN 0.183 nan 8.240 nan 0.000 0.461 10 G N 1.097 109.967 108.800 0.117 0.000 2.510 10 G HA2 0.501 4.462 3.960 0.002 0.000 0.280 10 G HA3 0.501 4.462 3.960 0.002 0.000 0.280 10 G C -0.776 174.230 174.900 0.176 0.000 1.386 10 G CA -0.649 44.524 45.100 0.121 0.000 1.047 10 G HN 0.322 nan 8.290 nan 0.000 0.527 11 V N 0.171 120.170 119.914 0.142 0.000 2.432 11 V HA 0.304 4.425 4.120 0.002 0.000 0.271 11 V C -0.008 176.159 176.094 0.122 0.000 1.046 11 V CA -0.419 61.959 62.300 0.128 0.000 0.945 11 V CB 1.061 32.930 31.823 0.076 0.000 0.992 11 V HN 0.346 nan 8.190 nan 0.000 0.471 12 V N 8.130 128.148 119.914 0.173 0.000 2.370 12 V HA 0.342 4.463 4.120 0.002 0.000 0.283 12 V C -2.278 173.851 176.094 0.057 0.000 1.023 12 V CA -2.100 60.319 62.300 0.199 0.000 0.857 12 V CB 1.803 33.916 31.823 0.483 0.000 0.985 12 V HN 0.730 nan 8.190 nan 0.000 0.443 13 P HA 0.255 nan 4.420 nan 0.000 0.267 13 P C -0.540 176.724 177.300 -0.059 0.000 1.205 13 P CA 0.321 63.397 63.100 -0.041 0.000 0.765 13 P CB 0.476 32.162 31.700 -0.023 0.000 0.828 14 I N 3.094 123.597 120.570 -0.111 0.000 2.750 14 I HA 0.489 4.660 4.170 0.002 0.000 0.308 14 I C -0.379 175.687 176.117 -0.084 0.000 1.016 14 I CA -0.947 60.303 61.300 -0.084 0.000 1.098 14 I CB 1.421 39.344 38.000 -0.128 0.000 1.279 14 I HN 0.076 nan 8.210 nan 0.000 0.454 15 L N 4.523 125.720 121.223 -0.045 0.000 2.505 15 L HA 0.556 4.897 4.340 0.002 0.000 0.266 15 L C -0.935 175.949 176.870 0.023 0.000 0.954 15 L CA -0.527 54.293 54.840 -0.033 0.000 0.852 15 L CB 2.057 44.102 42.059 -0.024 0.000 1.282 15 L HN 0.249 nan 8.230 nan 0.000 0.403 16 V N 3.726 123.673 119.914 0.054 0.000 2.680 16 V HA 0.654 4.775 4.120 0.002 0.000 0.309 16 V C -0.605 175.575 176.094 0.144 0.000 1.052 16 V CA -0.698 61.700 62.300 0.164 0.000 0.908 16 V CB 2.474 34.508 31.823 0.351 0.000 1.001 16 V HN 0.657 nan 8.190 nan 0.000 0.431 17 E N 4.344 124.637 120.200 0.154 0.000 2.302 17 E HA 0.395 4.746 4.350 0.002 0.000 0.263 17 E C -1.674 175.010 176.600 0.139 0.000 0.897 17 E CA -0.497 55.976 56.400 0.123 0.000 0.809 17 E CB 2.833 32.576 29.700 0.072 0.000 1.270 17 E HN 0.393 nan 8.360 nan 0.000 0.410 18 L N 2.399 123.721 121.223 0.164 0.000 2.334 18 L HA 0.574 4.915 4.340 0.002 0.000 0.276 18 L C -1.191 175.662 176.870 -0.028 0.000 1.014 18 L CA -0.328 54.575 54.840 0.106 0.000 0.815 18 L CB 1.739 43.959 42.059 0.269 0.000 1.268 18 L HN 0.389 nan 8.230 nan 0.000 0.428 19 D N 3.567 123.887 120.400 -0.132 0.000 2.542 19 D HA 0.613 5.253 4.640 0.002 0.000 0.252 19 D C -0.120 175.953 176.300 -0.378 0.000 1.222 19 D CA -0.005 53.865 54.000 -0.217 0.000 0.895 19 D CB 2.231 42.963 40.800 -0.113 0.000 1.207 19 D HN 0.798 nan 8.370 nan 0.000 0.558 20 G N 0.502 108.849 108.800 -0.755 0.000 2.685 20 G HA2 0.577 4.538 3.960 0.002 0.000 0.298 20 G HA3 0.577 4.538 3.960 0.002 0.000 0.298 20 G C -1.283 173.238 174.900 -0.631 0.000 1.277 20 G CA -0.437 44.074 45.100 -0.981 0.000 0.986 20 G HN 0.280 nan 8.290 nan 0.000 0.487 21 D N -0.400 119.844 120.400 -0.260 0.000 2.419 21 D HA 0.269 4.910 4.640 0.002 0.000 0.219 21 D C -1.479 174.941 176.300 0.200 0.000 1.349 21 D CA -0.168 53.860 54.000 0.047 0.000 0.964 21 D CB 1.815 42.614 40.800 -0.001 0.000 1.463 21 D HN 0.157 nan 8.370 nan 0.000 0.573 22 V N 4.398 124.513 119.914 0.336 0.000 2.326 22 V HA 0.317 4.438 4.120 0.002 0.000 0.281 22 V C 0.328 176.542 176.094 0.199 0.000 1.015 22 V CA -0.653 61.822 62.300 0.290 0.000 0.823 22 V CB 1.115 33.048 31.823 0.184 0.000 1.009 22 V HN 0.644 nan 8.190 nan 0.000 0.436 23 N N 4.120 122.920 118.700 0.166 0.000 2.747 23 N HA -0.196 4.545 4.740 0.002 0.000 0.249 23 N C 1.114 176.475 175.510 -0.249 0.000 1.107 23 N CA 1.840 54.902 53.050 0.019 0.000 0.707 23 N CB -1.184 37.356 38.487 0.087 0.000 1.054 23 N HN 1.410 nan 8.380 nan 0.000 0.555 24 G N -1.987 106.725 108.800 -0.146 0.000 2.217 24 G HA2 -0.335 3.626 3.960 0.002 0.000 0.246 24 G HA3 -0.335 3.626 3.960 0.002 0.000 0.246 24 G C -0.164 174.637 174.900 -0.167 0.000 0.990 24 G CA 0.293 45.287 45.100 -0.177 0.000 0.627 24 G HN 0.710 nan 8.290 nan 0.000 0.522 25 H N 1.841 120.968 119.070 0.095 0.000 3.004 25 H HA 0.467 5.024 4.556 0.002 0.000 0.267 25 H C 0.480 175.938 175.328 0.216 0.000 1.165 25 H CA 0.173 56.288 56.048 0.111 0.000 1.450 25 H CB 0.424 30.223 29.762 0.062 0.000 1.488 25 H HN 0.541 nan 8.280 nan 0.000 0.478 26 K N 3.482 124.025 120.400 0.238 0.000 2.276 26 K HA 0.409 4.730 4.320 0.002 0.000 0.283 26 K C -0.806 175.951 176.600 0.261 0.000 1.044 26 K CA -0.550 55.837 56.287 0.166 0.000 0.944 26 K CB 0.541 33.078 32.500 0.062 0.000 1.012 26 K HN 0.428 nan 8.250 nan 0.000 0.472 27 F N -1.722 118.230 119.950 0.004 0.000 2.645 27 F HA 0.713 5.241 4.527 0.001 0.000 0.310 27 F C -1.197 174.608 175.800 0.008 0.000 1.102 27 F CA -1.159 56.837 58.000 -0.006 0.000 0.952 27 F CB 1.741 40.712 39.000 -0.048 0.000 1.326 27 F HN 0.388 nan 8.300 nan 0.000 0.456 28 S N 1.303 117.103 115.700 0.167 0.000 2.571 28 S HA 0.724 5.195 4.470 0.002 0.000 0.284 28 S C -1.043 173.682 174.600 0.208 0.000 1.128 28 S CA -0.674 57.580 58.200 0.090 0.000 0.970 28 S CB 1.733 64.966 63.200 0.055 0.000 1.039 28 S HN 1.209 nan 8.310 nan 0.000 0.485 29 V N 0.792 120.846 119.914 0.233 0.000 2.769 29 V HA 0.906 5.027 4.120 0.002 0.000 0.312 29 V C -0.651 175.562 176.094 0.198 0.000 1.061 29 V CA -0.377 62.094 62.300 0.284 0.000 0.931 29 V CB 2.089 34.163 31.823 0.419 0.000 1.010 29 V HN 0.718 nan 8.190 nan 0.000 0.433 30 S N 3.290 119.090 115.700 0.167 0.000 2.596 30 S HA 0.794 5.265 4.470 0.002 0.000 0.318 30 S C 0.134 174.757 174.600 0.038 0.000 1.097 30 S CA -0.069 58.188 58.200 0.094 0.000 1.080 30 S CB 1.146 64.380 63.200 0.056 0.000 0.991 30 S HN 1.436 nan 8.310 nan 0.000 0.471 31 G N 2.116 110.921 108.800 0.008 0.000 2.389 31 G HA2 0.707 4.668 3.960 0.002 0.000 0.328 31 G HA3 0.707 4.668 3.960 0.002 0.000 0.328 31 G C -1.014 173.711 174.900 -0.291 0.000 1.133 31 G CA -0.730 44.187 45.100 -0.306 0.000 0.891 31 G HN 0.595 nan 8.290 nan 0.000 0.485 32 E N -0.001 119.946 120.200 -0.422 0.000 2.352 32 E HA 0.756 5.107 4.350 0.002 0.000 0.280 32 E C -0.005 176.403 176.600 -0.319 0.000 0.930 32 E CA -0.537 55.696 56.400 -0.279 0.000 0.765 32 E CB 1.474 31.067 29.700 -0.178 0.000 1.219 32 E HN 0.935 nan 8.360 nan 0.000 0.434 33 G N 1.044 109.695 108.800 -0.249 0.000 2.791 33 G HA2 0.663 4.624 3.960 0.002 0.000 0.158 33 G HA3 0.663 4.624 3.960 0.002 0.000 0.158 33 G C -1.468 173.309 174.900 -0.206 0.000 1.193 33 G CA -0.271 44.683 45.100 -0.242 0.000 1.032 33 G HN 0.848 nan 8.290 nan 0.000 0.557 34 E N -1.511 118.538 120.200 -0.251 0.000 2.388 34 E HA 0.562 4.913 4.350 0.002 0.000 0.280 34 E C -0.720 175.626 176.600 -0.423 0.000 1.019 34 E CA -0.984 55.255 56.400 -0.269 0.000 0.806 34 E CB 1.510 31.117 29.700 -0.155 0.000 1.246 34 E HN 1.030 nan 8.360 nan 0.000 0.443 35 G N 0.446 108.882 108.800 -0.607 0.000 2.519 35 G HA2 0.525 4.486 3.960 0.002 0.000 0.307 35 G HA3 0.525 4.486 3.960 0.002 0.000 0.307 35 G C -1.449 173.353 174.900 -0.163 0.000 1.266 35 G CA -0.468 44.126 45.100 -0.845 0.000 0.970 35 G HN 0.429 nan 8.290 nan 0.000 0.481 36 D N 0.841 121.270 120.400 0.047 0.000 2.363 36 D HA 0.430 5.071 4.640 0.002 0.000 0.258 36 D C 1.172 177.642 176.300 0.283 0.000 1.259 36 D CA -0.110 54.029 54.000 0.230 0.000 0.921 36 D CB 1.302 42.250 40.800 0.246 0.000 1.201 36 D HN 0.372 nan 8.370 nan 0.000 0.524 37 A N 1.870 124.940 122.820 0.418 0.000 2.024 37 A HA -0.150 4.171 4.320 0.002 0.000 0.220 37 A C 2.015 179.677 177.584 0.129 0.000 1.164 37 A CA 1.665 53.877 52.037 0.292 0.000 0.643 37 A CB -0.293 18.862 19.000 0.258 0.000 0.806 37 A HN 0.507 nan 8.150 nan 0.000 0.451 38 T N -1.272 113.309 114.554 0.045 0.000 2.720 38 T HA -0.178 4.173 4.350 0.002 0.000 0.268 38 T C 1.401 175.873 174.700 -0.380 0.000 1.037 38 T CA 1.996 63.977 62.100 -0.200 0.000 1.144 38 T CB -0.388 68.281 68.868 -0.331 0.000 0.864 38 T HN 0.650 nan 8.240 nan 0.000 0.444 39 Y N 0.053 120.436 120.300 0.139 0.000 2.478 39 Y HA 0.406 4.957 4.550 0.001 0.000 0.261 39 Y C 1.908 177.919 175.900 0.184 0.000 1.127 39 Y CA -0.282 57.913 58.100 0.159 0.000 1.288 39 Y CB -0.008 38.555 38.460 0.172 0.000 1.084 39 Y HN 0.306 nan 8.280 nan 0.000 0.530 40 G N 1.212 110.141 108.800 0.215 0.000 2.147 40 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 40 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 40 G C -0.012 174.918 174.900 0.051 0.000 1.005 40 G CA 0.303 45.502 45.100 0.166 0.000 0.713 40 G HN 0.460 nan 8.290 nan 0.000 0.515 41 K N -0.354 120.020 120.400 -0.042 0.000 2.270 41 K HA 0.840 5.161 4.320 0.002 0.000 0.255 41 K C -0.322 176.086 176.600 -0.319 0.000 0.936 41 K CA -1.218 54.816 56.287 -0.421 0.000 0.809 41 K CB 2.112 34.200 32.500 -0.686 0.000 1.131 41 K HN 0.122 nan 8.250 nan 0.000 0.427 42 L N 2.015 122.998 121.223 -0.400 0.000 2.334 42 L HA 0.451 4.792 4.340 0.002 0.000 0.276 42 L C -0.625 176.068 176.870 -0.296 0.000 1.014 42 L CA -0.680 53.966 54.840 -0.324 0.000 0.815 42 L CB 2.380 44.314 42.059 -0.209 0.000 1.268 42 L HN 0.799 nan 8.230 nan 0.000 0.428 43 T N 4.224 118.624 114.554 -0.257 0.000 3.008 43 T HA 0.565 4.916 4.350 0.002 0.000 0.328 43 T C -0.607 173.952 174.700 -0.234 0.000 1.020 43 T CA -0.324 61.652 62.100 -0.206 0.000 1.043 43 T CB 0.494 69.255 68.868 -0.179 0.000 1.010 43 T HN 0.244 nan 8.240 nan 0.000 0.466 44 L N 2.552 123.629 121.223 -0.243 0.000 2.381 44 L HA 0.656 4.997 4.340 0.002 0.000 0.268 44 L C -0.236 176.258 176.870 -0.627 0.000 0.997 44 L CA -0.992 53.573 54.840 -0.458 0.000 0.818 44 L CB 2.604 44.391 42.059 -0.454 0.000 1.310 44 L HN 0.299 nan 8.230 nan 0.000 0.416 45 K N 2.425 122.366 120.400 -0.764 0.000 2.413 45 K HA 0.569 4.890 4.320 0.002 0.000 0.257 45 K C -1.728 174.346 176.600 -0.875 0.000 0.946 45 K CA -0.461 55.445 56.287 -0.636 0.000 0.823 45 K CB 1.102 33.412 32.500 -0.317 0.000 1.109 45 K HN 0.277 nan 8.250 nan 0.000 0.427 46 F N 4.997 124.774 119.950 -0.289 0.000 2.427 46 F HA 0.420 4.948 4.527 0.001 0.000 0.346 46 F C 0.175 175.887 175.800 -0.148 0.000 1.120 46 F CA -1.011 56.799 58.000 -0.316 0.000 1.033 46 F CB 0.971 39.635 39.000 -0.559 0.000 1.126 46 F HN 0.195 nan 8.300 nan 0.000 0.462 47 I N 2.408 123.087 120.570 0.181 0.000 2.460 47 I HA 0.163 4.334 4.170 0.002 0.000 0.298 47 I C -0.233 176.143 176.117 0.431 0.000 0.989 47 I CA -0.984 60.476 61.300 0.266 0.000 1.173 47 I CB 1.561 39.632 38.000 0.117 0.000 1.338 47 I HN 0.607 nan 8.210 nan 0.000 0.456 48 C N 6.189 125.778 119.300 0.482 0.000 2.192 48 C HA 0.250 4.711 4.460 0.002 0.000 0.337 48 C C 1.789 176.906 174.990 0.212 0.000 1.103 48 C CA -0.288 58.934 59.018 0.340 0.000 1.581 48 C CB -1.268 26.610 27.740 0.231 0.000 2.070 48 C HN 0.957 nan 8.230 nan 0.000 0.485 49 T N 0.385 115.043 114.554 0.174 0.000 3.113 49 T HA -0.096 4.255 4.350 0.002 0.000 0.263 49 T C 1.214 175.970 174.700 0.094 0.000 1.143 49 T CA 1.421 63.590 62.100 0.115 0.000 1.090 49 T CB -0.452 68.472 68.868 0.093 0.000 0.922 49 T HN 0.820 nan 8.240 nan 0.000 0.521 50 T N -2.118 112.501 114.554 0.109 0.000 3.145 50 T HA 0.617 4.968 4.350 0.002 0.000 0.255 50 T C 1.297 176.041 174.700 0.074 0.000 1.039 50 T CA 0.087 62.241 62.100 0.091 0.000 0.928 50 T CB -0.019 68.919 68.868 0.117 0.000 1.029 50 T HN 0.792 nan 8.240 nan 0.000 0.554 51 G N 1.439 110.283 108.800 0.073 0.000 2.785 51 G HA2 -0.088 3.873 3.960 0.002 0.000 0.218 51 G HA3 -0.088 3.873 3.960 0.002 0.000 0.218 51 G C -1.039 173.889 174.900 0.047 0.000 1.251 51 G CA -0.677 44.453 45.100 0.050 0.000 1.129 51 G HN 0.560 nan 8.290 nan 0.000 0.573 52 K N 0.496 120.895 120.400 -0.002 0.000 2.130 52 K HA 0.650 4.971 4.320 0.002 0.000 0.268 52 K C 0.270 176.781 176.600 -0.148 0.000 0.983 52 K CA -0.710 55.549 56.287 -0.046 0.000 0.893 52 K CB 1.200 33.661 32.500 -0.066 0.000 1.066 52 K HN 0.352 nan 8.250 nan 0.000 0.450 53 L N 6.728 127.792 121.223 -0.265 0.000 2.530 53 L HA 0.083 4.424 4.340 0.002 0.000 0.273 53 L C -1.326 175.277 176.870 -0.444 0.000 1.141 53 L CA -1.081 53.429 54.840 -0.550 0.000 0.905 53 L CB 0.932 42.433 42.059 -0.929 0.000 1.202 53 L HN 0.659 nan 8.230 nan 0.000 0.473 54 P HA -0.091 nan 4.420 nan 0.000 0.225 54 P C 0.241 177.274 177.300 -0.445 0.000 1.148 54 P CA 0.852 63.709 63.100 -0.405 0.000 0.779 54 P CB 0.055 31.513 31.700 -0.405 0.000 0.780 55 V N -5.345 114.150 119.914 -0.698 0.000 3.113 55 V HA 0.678 4.798 4.120 0.002 0.000 0.316 55 V C -3.049 172.592 176.094 -0.756 0.000 1.125 55 V CA -3.396 58.449 62.300 -0.759 0.000 1.026 55 V CB 1.125 32.593 31.823 -0.592 0.000 1.080 55 V HN -0.312 nan 8.190 nan 0.000 0.444 56 P HA 0.248 nan 4.420 nan 0.000 0.276 56 P C -0.117 177.135 177.300 -0.081 0.000 1.230 56 P CA 0.001 62.927 63.100 -0.290 0.000 0.776 56 P CB 0.482 32.058 31.700 -0.207 0.000 0.888 57 W N 4.099 125.444 121.300 0.075 0.000 2.305 57 W HA -0.181 4.480 4.660 0.002 0.000 0.308 57 W C -0.638 175.972 176.519 0.152 0.000 1.226 57 W CA 1.502 58.951 57.345 0.174 0.000 1.253 57 W CB -2.555 27.113 29.460 0.345 0.000 1.146 57 W HN 0.539 nan 8.180 nan 0.000 0.507 58 P HA -0.290 nan 4.420 nan 0.000 0.220 58 P C 1.599 179.146 177.300 0.412 0.000 1.155 58 P CA 3.328 66.655 63.100 0.380 0.000 0.880 58 P CB -0.650 31.232 31.700 0.303 0.000 0.790 59 T N -4.025 110.639 114.554 0.183 0.000 3.098 59 T HA -0.046 4.305 4.350 0.002 0.000 0.266 59 T C 1.228 176.169 174.700 0.401 0.000 1.145 59 T CA 0.860 63.187 62.100 0.379 0.000 1.092 59 T CB -0.884 68.153 68.868 0.283 0.000 0.908 59 T HN 0.100 nan 8.240 nan 0.000 0.526 60 L N 0.183 121.465 121.223 0.098 0.000 2.906 60 L HA 0.323 4.664 4.340 0.002 0.000 0.255 60 L C 2.037 178.585 176.870 -0.537 0.000 1.166 60 L CA -0.259 54.367 54.840 -0.357 0.000 0.977 60 L CB 0.171 41.768 42.059 -0.771 0.000 1.313 60 L HN 0.067 nan 8.230 nan 0.000 0.549 61 V N 0.530 120.379 119.914 -0.108 0.000 2.220 61 V HA -0.327 3.794 4.120 0.002 0.000 0.246 61 V C 2.815 178.858 176.094 -0.085 0.000 1.049 61 V CA 2.922 65.140 62.300 -0.136 0.000 1.003 61 V CB -1.034 30.520 31.823 -0.448 0.000 0.634 61 V HN 0.693 nan 8.190 nan 0.000 0.444 62 T N -2.650 111.927 114.554 0.038 0.000 2.778 62 T HA -0.268 4.083 4.350 0.002 0.000 0.269 62 T C 1.724 176.495 174.700 0.119 0.000 1.050 62 T CA 2.249 64.436 62.100 0.145 0.000 1.137 62 T CB -0.836 68.225 68.868 0.322 0.000 0.860 62 T HN 0.464 nan 8.240 nan 0.000 0.468 63 T N 1.323 115.869 114.554 -0.014 0.000 2.777 63 T HA 0.174 4.525 4.350 0.002 0.000 0.266 63 T C 0.493 175.183 174.700 -0.017 0.000 1.040 63 T CA 0.582 62.640 62.100 -0.069 0.000 1.141 63 T CB -0.388 68.323 68.868 -0.261 0.000 0.868 63 T HN 0.318 nan 8.240 nan 0.000 0.444 69 Q N 0.558 120.306 119.800 -0.085 0.000 2.585 69 Q HA -0.150 4.191 4.340 0.002 0.000 0.219 69 Q C 2.054 177.689 176.000 -0.609 0.000 0.984 69 Q CA 1.878 57.392 55.803 -0.482 0.000 0.915 69 Q CB -0.274 27.842 28.738 -1.037 0.000 0.967 69 Q HN 1.130 nan 8.270 nan 0.000 0.530 70 C N -1.779 117.312 119.300 -0.348 0.000 2.485 70 C HA 0.035 4.496 4.460 0.002 0.000 0.283 70 C C 1.263 175.695 174.990 -0.929 0.000 1.478 70 C CA -0.403 58.324 59.018 -0.485 0.000 1.741 70 C CB -1.354 26.168 27.740 -0.363 0.000 1.675 70 C HN 0.240 nan 8.230 nan 0.000 0.573 71 F N 1.536 121.335 119.950 -0.251 0.000 2.653 71 F HA 0.283 4.811 4.527 0.001 0.000 0.304 71 F C 1.388 177.150 175.800 -0.064 0.000 1.092 71 F CA -0.277 57.654 58.000 -0.116 0.000 1.279 71 F CB -0.211 38.786 39.000 -0.004 0.000 1.044 71 F HN 0.031 nan 8.300 nan 0.000 0.564 72 S N 0.901 116.635 115.700 0.056 0.000 2.579 72 S HA 0.168 4.639 4.470 0.002 0.000 0.275 72 S C 0.403 175.098 174.600 0.159 0.000 1.345 72 S CA -0.568 57.687 58.200 0.092 0.000 1.031 72 S CB 0.790 64.048 63.200 0.097 0.000 0.892 72 S HN 0.268 nan 8.310 nan 0.000 0.529 73 R N 1.685 122.251 120.500 0.111 0.000 2.207 73 R HA 0.239 4.580 4.340 0.002 0.000 0.334 73 R C -1.697 174.635 176.300 0.054 0.000 1.013 73 R CA -0.265 55.900 56.100 0.108 0.000 0.858 73 R CB 0.195 30.545 30.300 0.084 0.000 1.094 73 R HN 0.597 nan 8.270 nan 0.000 0.457 74 Y N 5.990 126.281 120.300 -0.015 0.000 2.335 74 Y HA 0.319 4.869 4.550 0.001 0.000 0.339 74 Y C -1.768 174.096 175.900 -0.059 0.000 0.987 74 Y CA -2.279 55.794 58.100 -0.045 0.000 1.140 74 Y CB 1.505 39.934 38.460 -0.052 0.000 1.173 74 Y HN 0.602 nan 8.280 nan 0.000 0.486 75 P HA -0.026 nan 4.420 nan 0.000 0.268 75 P C 0.132 177.469 177.300 0.060 0.000 1.208 75 P CA 0.247 63.376 63.100 0.047 0.000 0.777 75 P CB 0.842 32.599 31.700 0.094 0.000 0.875 76 D N -0.146 120.323 120.400 0.116 0.000 2.271 76 D HA -0.215 4.426 4.640 0.002 0.000 0.207 76 D C 1.647 178.011 176.300 0.107 0.000 0.983 76 D CA 1.262 55.317 54.000 0.093 0.000 0.878 76 D CB -0.220 40.630 40.800 0.083 0.000 0.920 76 D HN 0.590 nan 8.370 nan 0.000 0.479 77 H N -0.012 119.079 119.070 0.036 0.000 2.384 77 H HA 0.023 4.580 4.556 0.002 0.000 0.300 77 H C 1.540 176.904 175.328 0.059 0.000 1.057 77 H CA 0.732 56.802 56.048 0.036 0.000 1.370 77 H CB -0.699 29.084 29.762 0.036 0.000 1.417 77 H HN 0.274 nan 8.280 nan 0.000 0.527 78 M N 0.302 119.693 119.600 -0.347 0.000 2.723 78 M HA 0.333 4.814 4.480 0.002 0.000 0.270 78 M C 0.359 176.680 176.300 0.036 0.000 1.282 78 M CA -0.031 55.219 55.300 -0.083 0.000 0.995 78 M CB 0.342 32.812 32.600 -0.216 0.000 1.430 78 M HN -0.111 nan 8.290 nan 0.000 0.477 79 K N 0.951 121.324 120.400 -0.046 0.000 2.555 79 K HA -0.033 4.288 4.320 0.002 0.000 0.193 79 K C 1.813 178.296 176.600 -0.196 0.000 1.032 79 K CA 0.536 56.766 56.287 -0.096 0.000 1.004 79 K CB 0.092 32.557 32.500 -0.058 0.000 0.804 79 K HN 0.611 nan 8.250 nan 0.000 0.496 80 Q N -0.098 119.543 119.800 -0.266 0.000 2.269 80 Q HA -0.083 4.257 4.340 0.002 0.000 0.201 80 Q C 0.545 176.243 176.000 -0.503 0.000 0.946 80 Q CA 1.099 56.663 55.803 -0.397 0.000 0.877 80 Q CB 0.269 28.712 28.738 -0.492 0.000 0.963 80 Q HN 0.525 nan 8.270 nan 0.000 0.472 81 H N -0.586 118.396 119.070 -0.148 0.000 2.551 81 H HA 0.118 4.675 4.556 0.001 0.000 0.271 81 H C -0.519 174.669 175.328 -0.233 0.000 0.984 81 H CA -0.064 55.892 56.048 -0.153 0.000 1.164 81 H CB 0.405 30.014 29.762 -0.256 0.000 1.437 81 H HN 0.050 nan 8.280 nan 0.000 0.550 82 D N 0.568 120.691 120.400 -0.461 0.000 2.483 82 D HA -0.056 4.585 4.640 0.002 0.000 0.220 82 D C 0.823 176.888 176.300 -0.392 0.000 1.173 82 D CA -0.388 53.116 54.000 -0.826 0.000 0.964 82 D CB -0.337 39.787 40.800 -1.128 0.000 1.046 82 D HN 0.178 nan 8.370 nan 0.000 0.517 83 F N 3.510 123.206 119.950 -0.423 0.000 2.102 83 F HA -0.160 4.368 4.527 0.001 0.000 0.298 83 F C 1.265 176.832 175.800 -0.388 0.000 1.105 83 F CA 1.420 59.162 58.000 -0.430 0.000 1.239 83 F CB -0.289 38.347 39.000 -0.606 0.000 0.991 83 F HN 0.230 nan 8.300 nan 0.000 0.474 84 F N 1.238 120.961 119.950 -0.379 0.000 2.065 84 F HA -0.217 4.311 4.527 0.001 0.000 0.298 84 F C 2.415 178.035 175.800 -0.300 0.000 1.112 84 F CA 2.094 59.826 58.000 -0.447 0.000 1.212 84 F CB -1.136 37.733 39.000 -0.219 0.000 0.975 84 F HN -0.093 nan 8.300 nan 0.000 0.476 85 K N 0.078 120.384 120.400 -0.157 0.000 2.217 85 K HA -0.079 4.242 4.320 0.002 0.000 0.202 85 K C 2.244 178.823 176.600 -0.035 0.000 1.051 85 K CA 1.287 57.506 56.287 -0.113 0.000 0.952 85 K CB -0.384 31.987 32.500 -0.215 0.000 0.736 85 K HN 0.337 nan 8.250 nan 0.000 0.453 86 S N 1.200 116.786 115.700 -0.191 0.000 2.402 86 S HA -0.091 4.380 4.470 0.002 0.000 0.229 86 S C 2.176 176.677 174.600 -0.166 0.000 1.021 86 S CA 0.921 59.015 58.200 -0.177 0.000 0.974 86 S CB -0.191 62.877 63.200 -0.221 0.000 0.800 86 S HN 0.260 nan 8.310 nan 0.000 0.484 87 A N 1.069 123.721 122.820 -0.280 0.000 2.239 87 A HA 0.348 4.669 4.320 0.002 0.000 0.209 87 A C 1.003 178.601 177.584 0.023 0.000 1.171 87 A CA 0.341 52.264 52.037 -0.190 0.000 0.768 87 A CB -0.425 18.344 19.000 -0.385 0.000 0.790 87 A HN 0.496 nan 8.150 nan 0.000 0.478 88 M N -0.360 119.292 119.600 0.087 0.000 2.471 88 M HA 0.260 4.741 4.480 0.002 0.000 0.309 88 M C -1.691 174.620 176.300 0.019 0.000 1.186 88 M CA -2.333 53.061 55.300 0.157 0.000 1.008 88 M CB 0.445 33.264 32.600 0.365 0.000 1.551 88 M HN -0.064 nan 8.290 nan 0.000 0.477 89 P HA 0.027 nan 4.420 nan 0.000 0.245 89 P C 0.385 177.755 177.300 0.117 0.000 1.212 89 P CA 0.893 64.004 63.100 0.017 0.000 0.774 89 P CB 0.282 31.872 31.700 -0.184 0.000 0.999 90 E N 0.303 120.545 120.200 0.070 0.000 2.072 90 E HA 0.182 4.533 4.350 0.002 0.000 0.190 90 E C 1.280 177.925 176.600 0.074 0.000 0.982 90 E CA 1.225 57.664 56.400 0.064 0.000 0.803 90 E CB -0.388 29.340 29.700 0.047 0.000 0.755 90 E HN 0.309 nan 8.360 nan 0.000 0.453 91 G N -0.763 108.091 108.800 0.090 0.000 2.466 91 G HA2 -0.093 3.868 3.960 0.002 0.000 0.316 91 G HA3 -0.093 3.868 3.960 0.002 0.000 0.316 91 G C -1.255 173.723 174.900 0.130 0.000 1.270 91 G CA -0.526 44.605 45.100 0.052 0.000 0.982 91 G HN 0.247 nan 8.290 nan 0.000 0.506 92 Y N -3.297 117.074 120.300 0.118 0.000 2.644 92 Y HA 0.808 5.359 4.550 0.001 0.000 0.338 92 Y C -0.434 175.575 175.900 0.182 0.000 1.119 92 Y CA -1.588 56.616 58.100 0.172 0.000 1.060 92 Y CB 1.330 39.947 38.460 0.262 0.000 1.294 92 Y HN 0.775 nan 8.280 nan 0.000 0.472 93 V N 2.322 122.479 119.914 0.404 0.000 2.384 93 V HA 0.369 4.490 4.120 0.002 0.000 0.287 93 V C -0.759 175.567 176.094 0.386 0.000 1.020 93 V CA -0.543 61.924 62.300 0.278 0.000 0.850 93 V CB 1.284 33.222 31.823 0.190 0.000 0.987 93 V HN 0.819 nan 8.190 nan 0.000 0.436 94 Q N 4.230 124.244 119.800 0.357 0.000 2.325 94 Q HA 0.497 4.837 4.340 0.002 0.000 0.262 94 Q C -0.814 175.322 176.000 0.228 0.000 0.968 94 Q CA -0.467 55.552 55.803 0.360 0.000 0.877 94 Q CB 1.428 30.436 28.738 0.450 0.000 1.253 94 Q HN 0.773 nan 8.270 nan 0.000 0.448 95 E N 3.741 124.055 120.200 0.191 0.000 2.199 95 E HA 0.534 4.885 4.350 0.002 0.000 0.269 95 E C -0.926 175.754 176.600 0.134 0.000 0.899 95 E CA -0.819 55.664 56.400 0.140 0.000 0.772 95 E CB 1.995 31.761 29.700 0.109 0.000 1.155 95 E HN 0.434 nan 8.360 nan 0.000 0.408 96 R N 1.048 121.615 120.500 0.112 0.000 2.771 96 R HA 0.517 4.858 4.340 0.002 0.000 0.274 96 R C -1.025 175.312 176.300 0.062 0.000 0.987 96 R CA -0.857 55.294 56.100 0.084 0.000 0.908 96 R CB 2.451 32.790 30.300 0.065 0.000 1.213 96 R HN 0.387 nan 8.270 nan 0.000 0.468 97 T N 2.583 117.164 114.554 0.045 0.000 2.934 97 T HA 0.417 4.768 4.350 0.002 0.000 0.328 97 T C 0.033 174.676 174.700 -0.095 0.000 1.068 97 T CA -0.468 61.661 62.100 0.048 0.000 1.018 97 T CB 0.422 69.361 68.868 0.120 0.000 1.009 97 T HN 0.328 nan 8.240 nan 0.000 0.471 98 I N 2.775 123.205 120.570 -0.233 0.000 2.287 98 I HA 0.280 4.451 4.170 0.002 0.000 0.290 98 I C 0.659 176.480 176.117 -0.493 0.000 1.069 98 I CA -0.365 60.555 61.300 -0.633 0.000 1.237 98 I CB 0.933 38.532 38.000 -0.669 0.000 1.418 98 I HN 0.453 nan 8.210 nan 0.000 0.481 99 S N 7.395 122.829 115.700 -0.444 0.000 2.466 99 S HA 0.438 4.909 4.470 0.002 0.000 0.313 99 S C -0.307 174.112 174.600 -0.301 0.000 1.078 99 S CA -0.612 57.441 58.200 -0.246 0.000 1.115 99 S CB -0.181 63.006 63.200 -0.021 0.000 1.006 99 S HN 0.299 nan 8.310 nan 0.000 0.487 100 F N 3.962 123.806 119.950 -0.177 0.000 2.506 100 F HA 0.277 4.805 4.527 0.002 0.000 0.371 100 F C 1.036 176.785 175.800 -0.085 0.000 1.078 100 F CA -0.325 57.616 58.000 -0.097 0.000 1.195 100 F CB 0.478 39.450 39.000 -0.046 0.000 1.099 100 F HN 0.389 nan 8.300 nan 0.000 0.548 101 K N 4.077 124.527 120.400 0.083 0.000 2.451 101 K HA -0.056 4.265 4.320 0.002 0.000 0.280 101 K C 0.118 176.755 176.600 0.062 0.000 1.020 101 K CA 0.207 56.522 56.287 0.045 0.000 1.008 101 K CB 0.164 32.681 32.500 0.030 0.000 0.917 101 K HN 0.719 nan 8.250 nan 0.000 0.478 102 D N 2.641 123.058 120.400 0.028 0.000 2.723 102 D HA -0.213 4.428 4.640 0.002 0.000 0.236 102 D C -0.579 175.733 176.300 0.021 0.000 1.138 102 D CA 1.217 55.229 54.000 0.020 0.000 0.676 102 D CB -0.531 40.286 40.800 0.028 0.000 1.069 102 D HN 0.691 nan 8.370 nan 0.000 0.430 103 D N -2.399 117.998 120.400 -0.005 0.000 2.769 103 D HA 0.315 4.956 4.640 0.002 0.000 0.309 103 D C 0.786 176.956 176.300 -0.217 0.000 1.315 103 D CA -0.042 53.926 54.000 -0.053 0.000 0.780 103 D CB 0.897 41.723 40.800 0.044 0.000 1.312 103 D HN 0.062 nan 8.370 nan 0.000 0.437 104 G N -0.314 108.120 108.800 -0.611 0.000 2.529 104 G HA2 0.437 4.398 3.960 0.002 0.000 0.234 104 G HA3 0.437 4.398 3.960 0.002 0.000 0.234 104 G C -0.318 174.116 174.900 -0.776 0.000 1.527 104 G CA 0.145 44.689 45.100 -0.927 0.000 1.062 104 G HN 0.676 nan 8.290 nan 0.000 0.558 105 N N -3.538 114.649 118.700 -0.855 0.000 2.504 105 N HA 0.399 5.140 4.740 0.002 0.000 0.268 105 N C -1.996 173.577 175.510 0.106 0.000 1.184 105 N CA -0.808 52.114 53.050 -0.213 0.000 0.875 105 N CB 1.259 39.679 38.487 -0.111 0.000 1.630 105 N HN 0.338 nan 8.380 nan 0.000 0.486 106 Y N 0.122 120.603 120.300 0.302 0.000 2.361 106 Y HA 0.540 5.090 4.550 0.001 0.000 0.332 106 Y C -0.096 175.860 175.900 0.093 0.000 1.101 106 Y CA -0.905 57.343 58.100 0.247 0.000 1.137 106 Y CB 1.792 40.407 38.460 0.259 0.000 1.207 106 Y HN 0.432 nan 8.280 nan 0.000 0.463 107 K N 2.046 122.605 120.400 0.265 0.000 2.559 107 K HA 0.430 4.751 4.320 0.002 0.000 0.249 107 K C -0.619 176.045 176.600 0.108 0.000 0.958 107 K CA -0.563 55.808 56.287 0.140 0.000 0.901 107 K CB 1.399 33.957 32.500 0.098 0.000 1.124 107 K HN 0.784 nan 8.250 nan 0.000 0.437 108 T N -0.189 114.421 114.554 0.094 0.000 2.952 108 T HA 0.564 4.915 4.350 0.002 0.000 0.286 108 T C -0.306 174.438 174.700 0.074 0.000 1.024 108 T CA -0.996 61.144 62.100 0.066 0.000 1.029 108 T CB 1.888 70.793 68.868 0.061 0.000 1.094 108 T HN 0.483 nan 8.240 nan 0.000 0.515 109 R N 0.324 120.865 120.500 0.067 0.000 2.603 109 R HA 0.579 4.920 4.340 0.002 0.000 0.280 109 R C -1.927 174.418 176.300 0.075 0.000 1.185 109 R CA -0.448 55.700 56.100 0.079 0.000 1.039 109 R CB 1.420 31.757 30.300 0.062 0.000 1.247 109 R HN 1.050 nan 8.270 nan 0.000 0.413 110 A N 3.401 126.282 122.820 0.102 0.000 2.435 110 A HA 0.568 4.889 4.320 0.002 0.000 0.304 110 A C -1.093 176.540 177.584 0.082 0.000 1.064 110 A CA -0.709 51.384 52.037 0.093 0.000 0.727 110 A CB 1.783 20.854 19.000 0.117 0.000 1.284 110 A HN 0.677 nan 8.150 nan 0.000 0.415 111 E N 1.312 121.536 120.200 0.040 0.000 2.102 111 E HA 0.431 4.782 4.350 0.002 0.000 0.263 111 E C -1.294 175.264 176.600 -0.069 0.000 0.894 111 E CA -0.477 55.921 56.400 -0.003 0.000 0.746 111 E CB 1.873 31.581 29.700 0.013 0.000 1.129 111 E HN 0.356 nan 8.360 nan 0.000 0.416 112 V N 4.773 124.553 119.914 -0.224 0.000 2.333 112 V HA 0.331 4.452 4.120 0.002 0.000 0.274 112 V C -0.089 175.819 176.094 -0.310 0.000 1.028 112 V CA -0.383 61.724 62.300 -0.322 0.000 0.851 112 V CB 0.392 31.853 31.823 -0.603 0.000 1.000 112 V HN 0.634 nan 8.190 nan 0.000 0.456 113 K N 3.325 123.636 120.400 -0.149 0.000 2.579 113 K HA 0.622 4.942 4.320 0.002 0.000 0.284 113 K C -1.505 175.075 176.600 -0.034 0.000 0.990 113 K CA -0.910 55.355 56.287 -0.036 0.000 0.880 113 K CB 1.477 33.979 32.500 0.004 0.000 1.488 113 K HN 0.149 nan 8.250 nan 0.000 0.425 114 F N 1.591 121.523 119.950 -0.030 0.000 2.413 114 F HA 0.229 4.757 4.527 0.001 0.000 0.359 114 F C -0.022 175.763 175.800 -0.025 0.000 1.122 114 F CA 0.031 58.008 58.000 -0.037 0.000 1.160 114 F CB 1.315 40.270 39.000 -0.076 0.000 1.146 114 F HN 0.508 nan 8.300 nan 0.000 0.514 115 E N 3.055 123.313 120.200 0.098 0.000 2.028 115 E HA 0.462 4.813 4.350 0.002 0.000 0.266 115 E C 0.665 177.316 176.600 0.085 0.000 0.962 115 E CA 0.056 56.499 56.400 0.071 0.000 0.784 115 E CB 0.521 30.238 29.700 0.028 0.000 1.114 115 E HN 0.874 nan 8.360 nan 0.000 0.414 116 G N 3.816 112.677 108.800 0.100 0.000 2.514 116 G HA2 -0.340 3.621 3.960 0.002 0.000 0.265 116 G HA3 -0.340 3.621 3.960 0.002 0.000 0.265 116 G C 0.406 175.399 174.900 0.156 0.000 1.150 116 G CA 0.129 45.280 45.100 0.086 0.000 0.959 116 G HN 0.660 nan 8.290 nan 0.000 0.556 117 D N 0.747 121.223 120.400 0.126 0.000 2.328 117 D HA 0.248 4.889 4.640 0.002 0.000 0.221 117 D C 1.126 177.552 176.300 0.211 0.000 1.072 117 D CA 1.326 55.430 54.000 0.174 0.000 0.850 117 D CB -0.001 40.848 40.800 0.081 0.000 0.922 117 D HN 0.907 nan 8.370 nan 0.000 0.516 118 T N -0.585 114.041 114.554 0.120 0.000 2.807 118 T HA 0.466 4.817 4.350 0.002 0.000 0.279 118 T C -0.593 173.973 174.700 -0.223 0.000 0.993 118 T CA -1.025 61.059 62.100 -0.026 0.000 0.970 118 T CB 1.486 70.343 68.868 -0.018 0.000 0.950 118 T HN 0.060 nan 8.240 nan 0.000 0.441 119 L N 5.546 126.511 121.223 -0.430 0.000 2.319 119 L HA 0.645 4.986 4.340 0.002 0.000 0.280 119 L C -0.837 175.927 176.870 -0.178 0.000 1.099 119 L CA -0.199 54.302 54.840 -0.566 0.000 0.828 119 L CB 0.673 42.454 42.059 -0.462 0.000 1.150 119 L HN 0.600 nan 8.230 nan 0.000 0.442 120 V N 4.321 124.150 119.914 -0.141 0.000 2.513 120 V HA 0.392 4.513 4.120 0.002 0.000 0.299 120 V C -0.369 175.715 176.094 -0.017 0.000 1.035 120 V CA -0.761 61.512 62.300 -0.044 0.000 0.889 120 V CB 1.738 33.544 31.823 -0.029 0.000 0.988 120 V HN 0.775 nan 8.190 nan 0.000 0.440 121 N N 3.815 122.540 118.700 0.043 0.000 2.707 121 N HA 0.288 5.029 4.740 0.002 0.000 0.235 121 N C -0.344 175.219 175.510 0.089 0.000 1.028 121 N CA -0.403 52.689 53.050 0.070 0.000 0.906 121 N CB 0.514 39.086 38.487 0.142 0.000 1.131 121 N HN 0.566 nan 8.380 nan 0.000 0.509 122 R N 3.287 123.819 120.500 0.054 0.000 2.216 122 R HA 0.416 4.757 4.340 0.002 0.000 0.332 122 R C -0.296 176.040 176.300 0.060 0.000 1.056 122 R CA -0.241 55.892 56.100 0.056 0.000 0.901 122 R CB 0.626 30.947 30.300 0.034 0.000 1.039 122 R HN 0.509 nan 8.270 nan 0.000 0.456 123 I N 1.469 122.082 120.570 0.071 0.000 2.693 123 I HA 0.337 4.508 4.170 0.002 0.000 0.303 123 I C -0.178 175.947 176.117 0.013 0.000 1.025 123 I CA -0.784 60.550 61.300 0.057 0.000 1.086 123 I CB 2.284 40.335 38.000 0.086 0.000 1.268 123 I HN 0.383 nan 8.210 nan 0.000 0.440 124 E N 5.128 125.326 120.200 -0.004 0.000 2.241 124 E HA 0.557 4.908 4.350 0.002 0.000 0.263 124 E C -1.442 175.129 176.600 -0.048 0.000 0.882 124 E CA -0.600 55.776 56.400 -0.040 0.000 0.769 124 E CB 3.044 32.734 29.700 -0.017 0.000 1.185 124 E HN 0.410 nan 8.360 nan 0.000 0.415 125 L N 2.532 123.687 121.223 -0.114 0.000 2.362 125 L HA 0.591 4.932 4.340 0.002 0.000 0.271 125 L C -1.330 175.493 176.870 -0.079 0.000 1.002 125 L CA -0.606 54.170 54.840 -0.107 0.000 0.818 125 L CB 1.315 43.237 42.059 -0.228 0.000 1.298 125 L HN 0.348 nan 8.230 nan 0.000 0.420 126 K N 3.584 124.004 120.400 0.034 0.000 2.640 126 K HA 0.464 4.785 4.320 0.002 0.000 0.245 126 K C -0.689 176.059 176.600 0.248 0.000 0.962 126 K CA -0.505 55.840 56.287 0.097 0.000 0.896 126 K CB 1.717 34.257 32.500 0.067 0.000 1.147 126 K HN 0.868 nan 8.250 nan 0.000 0.445 127 G N 4.516 113.544 108.800 0.381 0.000 2.356 127 G HA2 0.585 4.546 3.960 0.002 0.000 0.298 127 G HA3 0.585 4.546 3.960 0.002 0.000 0.298 127 G C -0.120 175.043 174.900 0.437 0.000 1.145 127 G CA -0.612 44.892 45.100 0.674 0.000 0.850 127 G HN 0.651 nan 8.290 nan 0.000 0.487 128 I N -1.801 118.931 120.570 0.270 0.000 3.264 128 I HA 0.704 4.875 4.170 0.002 0.000 0.315 128 I C -0.185 175.883 176.117 -0.082 0.000 1.154 128 I CA -1.081 60.289 61.300 0.115 0.000 0.962 128 I CB 2.335 40.360 38.000 0.042 0.000 1.265 128 I HN 0.461 nan 8.210 nan 0.000 0.463 129 D N -0.028 120.341 120.400 -0.052 0.000 3.077 129 D HA -0.223 4.418 4.640 0.002 0.000 0.217 129 D C -0.572 175.645 176.300 -0.138 0.000 1.162 129 D CA 1.423 55.353 54.000 -0.117 0.000 0.943 129 D CB -1.381 39.308 40.800 -0.185 0.000 1.122 129 D HN 0.421 nan 8.370 nan 0.000 0.413 130 F N 1.061 121.000 119.950 -0.018 0.000 2.456 130 F HA 0.210 4.738 4.527 0.001 0.000 0.358 130 F C 1.472 177.254 175.800 -0.031 0.000 1.095 130 F CA -0.123 57.848 58.000 -0.049 0.000 1.216 130 F CB 0.634 39.590 39.000 -0.074 0.000 1.125 130 F HN -0.342 nan 8.300 nan 0.000 0.549 131 K N 2.810 123.311 120.400 0.167 0.000 2.368 131 K HA 0.024 4.345 4.320 0.002 0.000 0.282 131 K C 0.967 177.618 176.600 0.085 0.000 1.035 131 K CA -0.265 56.078 56.287 0.093 0.000 0.973 131 K CB 0.916 33.450 32.500 0.057 0.000 0.957 131 K HN 0.701 nan 8.250 nan 0.000 0.474 132 E N 2.480 122.718 120.200 0.064 0.000 2.208 132 E HA -0.181 4.170 4.350 0.002 0.000 0.193 132 E C 0.803 177.419 176.600 0.027 0.000 0.988 132 E CA 1.148 57.575 56.400 0.046 0.000 0.828 132 E CB 0.300 30.028 29.700 0.047 0.000 0.763 132 E HN 0.676 nan 8.360 nan 0.000 0.478 133 D N -0.666 119.750 120.400 0.027 0.000 2.348 133 D HA -0.023 4.618 4.640 0.002 0.000 0.211 133 D C 0.942 177.254 176.300 0.020 0.000 0.998 133 D CA 0.134 54.146 54.000 0.020 0.000 0.873 133 D CB 0.030 40.842 40.800 0.019 0.000 0.925 133 D HN 0.005 nan 8.370 nan 0.000 0.524 134 G N 0.569 109.384 108.800 0.025 0.000 2.599 134 G HA2 0.038 3.999 3.960 0.002 0.000 0.264 134 G HA3 0.038 3.999 3.960 0.002 0.000 0.264 134 G C 0.563 175.461 174.900 -0.003 0.000 1.200 134 G CA -0.551 44.563 45.100 0.023 0.000 0.896 134 G HN 0.072 nan 8.290 nan 0.000 0.536 135 N N -0.491 118.205 118.700 -0.006 0.000 2.334 135 N HA -0.154 4.587 4.740 0.002 0.000 0.187 135 N C 1.668 177.103 175.510 -0.125 0.000 1.016 135 N CA 0.640 53.671 53.050 -0.032 0.000 0.879 135 N CB -0.038 38.451 38.487 0.003 0.000 0.965 135 N HN 0.367 nan 8.380 nan 0.000 0.438 136 I N -0.190 120.252 120.570 -0.213 0.000 2.512 136 I HA -0.061 4.110 4.170 0.002 0.000 0.247 136 I C 1.804 177.648 176.117 -0.455 0.000 1.094 136 I CA 0.630 61.664 61.300 -0.443 0.000 1.427 136 I CB -0.214 37.340 38.000 -0.743 0.000 1.149 136 I HN 0.123 nan 8.210 nan 0.000 0.438 137 L N 0.209 121.257 121.223 -0.292 0.000 2.179 137 L HA 0.081 4.422 4.340 0.002 0.000 0.208 137 L C 2.160 179.048 176.870 0.031 0.000 1.096 137 L CA 1.525 56.264 54.840 -0.169 0.000 0.779 137 L CB -1.663 40.346 42.059 -0.082 0.000 0.922 137 L HN 0.350 nan 8.230 nan 0.000 0.443 138 G N -2.099 106.709 108.800 0.014 0.000 2.848 138 G HA2 -0.150 3.811 3.960 0.002 0.000 0.208 138 G HA3 -0.150 3.811 3.960 0.002 0.000 0.208 138 G C 0.219 175.195 174.900 0.126 0.000 1.152 138 G CA -0.222 44.913 45.100 0.059 0.000 0.789 138 G HN 0.579 nan 8.290 nan 0.000 0.531 139 H N -0.718 118.288 119.070 -0.107 0.000 2.527 139 H HA -0.150 4.407 4.556 0.002 0.000 0.321 139 H C 1.495 176.797 175.328 -0.044 0.000 1.092 139 H CA 1.091 57.084 56.048 -0.091 0.000 1.118 139 H CB -1.252 28.456 29.762 -0.091 0.000 1.536 139 H HN 0.441 nan 8.280 nan 0.000 0.407 140 K N 0.183 120.604 120.400 0.035 0.000 2.426 140 K HA 0.148 4.469 4.320 0.002 0.000 0.193 140 K C 0.411 177.037 176.600 0.044 0.000 1.028 140 K CA 0.124 56.434 56.287 0.038 0.000 1.047 140 K CB 0.604 33.119 32.500 0.025 0.000 0.821 140 K HN 0.318 nan 8.250 nan 0.000 0.513 141 L N 1.960 123.201 121.223 0.029 0.000 2.349 141 L HA 0.173 4.514 4.340 0.002 0.000 0.275 141 L C 0.416 177.352 176.870 0.110 0.000 1.115 141 L CA -0.423 54.449 54.840 0.054 0.000 0.820 141 L CB 0.505 42.563 42.059 -0.002 0.000 1.135 141 L HN 0.059 nan 8.230 nan 0.000 0.445 142 E N 0.811 121.087 120.200 0.127 0.000 2.422 142 E HA -0.060 4.291 4.350 0.002 0.000 0.260 142 E C -1.036 175.709 176.600 0.241 0.000 1.108 142 E CA -0.046 56.451 56.400 0.162 0.000 0.943 142 E CB 0.588 30.365 29.700 0.128 0.000 0.961 142 E HN 0.373 nan 8.360 nan 0.000 0.443 143 Y N 4.217 124.585 120.300 0.114 0.000 2.821 143 Y HA 0.146 4.697 4.550 0.002 0.000 0.331 143 Y C -0.843 175.141 175.900 0.139 0.000 1.251 143 Y CA -0.463 57.719 58.100 0.137 0.000 1.494 143 Y CB -0.643 37.881 38.460 0.106 0.000 1.493 143 Y HN 0.456 nan 8.280 nan 0.000 0.496 144 N N 1.639 120.353 118.700 0.024 0.000 2.927 144 N HA 0.321 5.061 4.740 0.002 0.000 0.248 144 N C -2.438 173.174 175.510 0.171 0.000 1.443 144 N CA -0.915 52.157 53.050 0.036 0.000 0.870 144 N CB 1.201 39.733 38.487 0.075 0.000 1.444 144 N HN 0.181 nan 8.380 nan 0.000 0.519 145 Y N -0.359 119.946 120.300 0.008 0.000 2.513 145 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 145 Y C -1.010 174.913 175.900 0.039 0.000 1.055 145 Y CA -0.662 57.480 58.100 0.071 0.000 1.020 145 Y CB 1.802 40.301 38.460 0.066 0.000 1.301 145 Y HN 0.586 nan 8.280 nan 0.000 0.453 146 N N 1.028 119.635 118.700 -0.155 0.000 2.530 146 N HA 0.370 5.111 4.740 0.002 0.000 0.283 146 N C -1.075 174.245 175.510 -0.316 0.000 1.238 146 N CA -0.682 52.248 53.050 -0.200 0.000 0.971 146 N CB 1.398 39.713 38.487 -0.286 0.000 1.195 146 N HN 0.435 nan 8.380 nan 0.000 0.583 147 S N -0.158 115.311 115.700 -0.384 0.000 2.523 147 S HA 0.255 4.726 4.470 0.002 0.000 0.275 147 S C -0.627 173.542 174.600 -0.718 0.000 1.281 147 S CA -0.228 57.756 58.200 -0.361 0.000 1.050 147 S CB -0.054 63.026 63.200 -0.199 0.000 0.937 147 S HN 0.406 nan 8.310 nan 0.000 0.492 148 H N 1.050 120.073 119.070 -0.078 0.000 2.865 148 H HA 0.431 4.988 4.556 0.002 0.000 0.372 148 H C -0.694 174.478 175.328 -0.261 0.000 1.173 148 H CA -0.879 55.076 56.048 -0.155 0.000 1.147 148 H CB 1.153 30.828 29.762 -0.144 0.000 1.805 148 H HN 0.544 nan 8.280 nan 0.000 0.553 149 N N 0.431 118.974 118.700 -0.262 0.000 2.417 149 N HA 0.318 5.059 4.740 0.002 0.000 0.274 149 N C -1.230 173.842 175.510 -0.730 0.000 0.987 149 N CA -0.525 52.167 53.050 -0.596 0.000 0.912 149 N CB 1.974 39.841 38.487 -1.035 0.000 1.177 149 N HN 0.133 nan 8.380 nan 0.000 0.490 150 V N 3.959 123.479 119.914 -0.657 0.000 2.299 150 V HA 0.096 4.217 4.120 0.002 0.000 0.255 150 V C -0.612 175.257 176.094 -0.376 0.000 1.100 150 V CA -0.436 61.476 62.300 -0.647 0.000 0.938 150 V CB -1.226 30.177 31.823 -0.700 0.000 1.139 150 V HN 0.589 nan 8.190 nan 0.000 0.490 151 Y N 4.882 125.186 120.300 0.006 0.000 2.650 151 Y HA 0.296 4.847 4.550 0.001 0.000 0.342 151 Y C 0.547 176.455 175.900 0.013 0.000 1.110 151 Y CA -0.075 58.044 58.100 0.031 0.000 1.438 151 Y CB -0.055 38.428 38.460 0.039 0.000 1.181 151 Y HN 0.437 nan 8.280 nan 0.000 0.526 152 I N 2.766 123.329 120.570 -0.011 0.000 2.437 152 I HA 0.413 4.584 4.170 0.002 0.000 0.298 152 I C 0.259 176.361 176.117 -0.024 0.000 0.984 152 I CA -0.446 60.815 61.300 -0.065 0.000 1.214 152 I CB 1.897 39.761 38.000 -0.227 0.000 1.365 152 I HN 0.487 nan 8.210 nan 0.000 0.469 153 T N 4.254 118.812 114.554 0.007 0.000 2.909 153 T HA 0.696 5.047 4.350 0.002 0.000 0.299 153 T C -0.668 174.015 174.700 -0.029 0.000 1.073 153 T CA -0.496 61.616 62.100 0.020 0.000 0.999 153 T CB 1.369 70.258 68.868 0.035 0.000 1.098 153 T HN 0.671 nan 8.240 nan 0.000 0.477 154 A N 2.563 125.373 122.820 -0.018 0.000 2.407 154 A HA 0.527 4.848 4.320 0.002 0.000 0.248 154 A C -0.109 177.435 177.584 -0.067 0.000 1.082 154 A CA -0.182 51.815 52.037 -0.066 0.000 0.785 154 A CB 0.157 19.144 19.000 -0.022 0.000 1.020 154 A HN 0.802 nan 8.150 nan 0.000 0.489 155 D N 0.704 121.039 120.400 -0.109 0.000 2.408 155 D HA 0.330 4.970 4.640 0.002 0.000 0.261 155 D C 0.648 176.906 176.300 -0.070 0.000 1.190 155 D CA -0.435 53.517 54.000 -0.081 0.000 0.910 155 D CB 1.080 41.820 40.800 -0.099 0.000 1.097 155 D HN 0.410 nan 8.370 nan 0.000 0.522 156 K N 1.666 122.043 120.400 -0.039 0.000 2.057 156 K HA -0.174 4.147 4.320 0.002 0.000 0.207 156 K C 1.581 178.173 176.600 -0.013 0.000 1.049 156 K CA 1.703 57.978 56.287 -0.020 0.000 0.931 156 K CB 0.203 32.697 32.500 -0.009 0.000 0.714 156 K HN 0.346 nan 8.250 nan 0.000 0.440 157 Q N -0.054 119.738 119.800 -0.015 0.000 2.061 157 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 157 Q C 1.509 177.506 176.000 -0.005 0.000 0.984 157 Q CA 1.921 57.719 55.803 -0.009 0.000 0.846 157 Q CB 0.003 28.734 28.738 -0.011 0.000 0.902 157 Q HN 0.066 nan 8.270 nan 0.000 0.421 158 K N -0.126 120.266 120.400 -0.014 0.000 2.374 158 K HA 0.098 4.419 4.320 0.002 0.000 0.196 158 K C -0.318 176.284 176.600 0.003 0.000 1.023 158 K CA 0.261 56.545 56.287 -0.004 0.000 1.103 158 K CB 0.389 32.883 32.500 -0.010 0.000 0.848 158 K HN 0.197 nan 8.250 nan 0.000 0.528 159 N N -0.354 118.341 118.700 -0.008 0.000 2.727 159 N HA -0.185 4.555 4.740 0.002 0.000 0.251 159 N C -0.387 175.128 175.510 0.008 0.000 1.040 159 N CA 0.995 54.053 53.050 0.013 0.000 0.712 159 N CB -1.075 37.441 38.487 0.049 0.000 0.912 159 N HN 0.338 nan 8.380 nan 0.000 0.545 160 G N -0.812 107.898 108.800 -0.150 0.000 2.871 160 G HA2 0.711 4.672 3.960 0.002 0.000 0.282 160 G HA3 0.711 4.672 3.960 0.002 0.000 0.282 160 G C -0.638 173.858 174.900 -0.674 0.000 1.212 160 G CA -0.306 44.497 45.100 -0.496 0.000 0.812 160 G HN 0.759 nan 8.290 nan 0.000 0.547 161 I N -3.049 117.025 120.570 -0.826 0.000 3.145 161 I HA 0.881 5.052 4.170 0.002 0.000 0.313 161 I C -0.990 174.968 176.117 -0.266 0.000 1.122 161 I CA -1.208 59.767 61.300 -0.541 0.000 0.987 161 I CB 2.491 40.071 38.000 -0.700 0.000 1.236 161 I HN 0.352 nan 8.210 nan 0.000 0.453 162 K N 1.729 122.051 120.400 -0.130 0.000 2.422 162 K HA 0.897 5.218 4.320 0.002 0.000 0.251 162 K C -1.452 175.182 176.600 0.058 0.000 0.933 162 K CA -0.896 55.384 56.287 -0.012 0.000 0.798 162 K CB 2.377 34.881 32.500 0.008 0.000 1.238 162 K HN 0.895 nan 8.250 nan 0.000 0.428 163 A N 2.584 125.492 122.820 0.146 0.000 2.449 163 A HA 0.588 4.909 4.320 0.002 0.000 0.302 163 A C -1.384 176.369 177.584 0.282 0.000 1.048 163 A CA -0.866 51.317 52.037 0.243 0.000 0.708 163 A CB 1.097 20.299 19.000 0.336 0.000 1.274 163 A HN 0.781 nan 8.150 nan 0.000 0.410 164 N N 0.957 119.859 118.700 0.337 0.000 2.295 164 N HA 0.783 5.524 4.740 0.002 0.000 0.293 164 N C -1.707 174.048 175.510 0.409 0.000 1.040 164 N CA -0.127 53.057 53.050 0.223 0.000 0.840 164 N CB 2.415 41.014 38.487 0.187 0.000 1.468 164 N HN 0.671 nan 8.380 nan 0.000 0.478 165 F N -1.361 118.559 119.950 -0.050 0.000 2.746 165 F HA 0.431 4.959 4.527 0.002 0.000 0.311 165 F C -1.612 174.081 175.800 -0.179 0.000 1.135 165 F CA -1.190 56.763 58.000 -0.078 0.000 0.954 165 F CB 0.902 39.819 39.000 -0.139 0.000 1.276 165 F HN 0.062 nan 8.300 nan 0.000 0.440 166 K N 3.460 123.865 120.400 0.007 0.000 2.293 166 K HA 0.554 4.875 4.320 0.002 0.000 0.267 166 K C -0.864 175.636 176.600 -0.167 0.000 1.010 166 K CA -0.711 55.503 56.287 -0.122 0.000 0.875 166 K CB 1.578 34.032 32.500 -0.076 0.000 1.106 166 K HN 0.469 nan 8.250 nan 0.000 0.450 167 I N 3.560 123.894 120.570 -0.394 0.000 2.496 167 I HA 0.111 4.282 4.170 0.002 0.000 0.285 167 I C 0.432 176.262 176.117 -0.478 0.000 1.080 167 I CA -0.160 60.646 61.300 -0.822 0.000 1.404 167 I CB 0.684 38.233 38.000 -0.752 0.000 1.403 167 I HN 0.461 nan 8.210 nan 0.000 0.539 168 R N 5.827 126.214 120.500 -0.189 0.000 2.215 168 R HA 0.370 4.711 4.340 0.002 0.000 0.336 168 R C -0.753 175.412 176.300 -0.225 0.000 0.996 168 R CA -0.549 55.489 56.100 -0.102 0.000 0.847 168 R CB 0.587 30.906 30.300 0.031 0.000 1.127 168 R HN 0.542 nan 8.270 nan 0.000 0.465 169 H N 1.405 120.457 119.070 -0.029 0.000 2.552 169 H HA 0.194 4.751 4.556 0.002 0.000 0.311 169 H C -0.173 175.163 175.328 0.013 0.000 1.071 169 H CA -0.739 55.299 56.048 -0.016 0.000 1.307 169 H CB 0.936 30.744 29.762 0.077 0.000 1.416 169 H HN 0.320 nan 8.280 nan 0.000 0.464 170 N N 3.443 122.220 118.700 0.128 0.000 2.497 170 N HA 0.080 4.820 4.740 0.002 0.000 0.271 170 N C -0.307 175.264 175.510 0.101 0.000 1.142 170 N CA -0.136 52.968 53.050 0.089 0.000 0.965 170 N CB 1.033 39.556 38.487 0.061 0.000 1.077 170 N HN 0.426 nan 8.380 nan 0.000 0.462 171 I N 1.509 122.128 120.570 0.081 0.000 2.498 171 I HA 0.066 4.237 4.170 0.002 0.000 0.301 171 I C 1.925 178.078 176.117 0.059 0.000 0.984 171 I CA -0.547 60.795 61.300 0.070 0.000 1.204 171 I CB 1.099 39.136 38.000 0.061 0.000 1.362 171 I HN 0.619 nan 8.210 nan 0.000 0.471 172 E N 2.614 122.848 120.200 0.057 0.000 2.219 172 E HA -0.281 4.070 4.350 0.002 0.000 0.198 172 E C 0.630 177.254 176.600 0.039 0.000 0.998 172 E CA 1.750 58.180 56.400 0.050 0.000 0.818 172 E CB -0.176 29.554 29.700 0.049 0.000 0.741 172 E HN 0.757 nan 8.360 nan 0.000 0.477 173 D N -0.064 120.357 120.400 0.035 0.000 2.234 173 D HA 0.013 4.654 4.640 0.002 0.000 0.205 173 D C 1.561 177.878 176.300 0.027 0.000 0.962 173 D CA 1.308 55.325 54.000 0.029 0.000 0.855 173 D CB 0.204 41.020 40.800 0.026 0.000 0.951 173 D HN 0.386 nan 8.370 nan 0.000 0.500 174 G N -0.575 108.244 108.800 0.031 0.000 2.901 174 G HA2 -0.150 3.811 3.960 0.002 0.000 0.194 174 G HA3 -0.150 3.811 3.960 0.002 0.000 0.194 174 G C 0.467 175.384 174.900 0.029 0.000 1.020 174 G CA 0.166 45.282 45.100 0.028 0.000 0.787 174 G HN 0.713 nan 8.290 nan 0.000 0.477 175 S N -0.266 115.453 115.700 0.032 0.000 2.641 175 S HA 0.705 5.176 4.470 0.002 0.000 0.261 175 S C 0.007 174.634 174.600 0.045 0.000 1.257 175 S CA 0.123 58.344 58.200 0.034 0.000 0.983 175 S CB 1.940 65.159 63.200 0.033 0.000 0.990 175 S HN 1.034 nan 8.310 nan 0.000 0.572 176 V N 1.898 121.840 119.914 0.046 0.000 2.588 176 V HA 0.452 4.573 4.120 0.002 0.000 0.304 176 V C -0.594 175.546 176.094 0.076 0.000 1.042 176 V CA -0.664 61.671 62.300 0.058 0.000 0.877 176 V CB 1.479 33.323 31.823 0.034 0.000 0.996 176 V HN 0.942 nan 8.190 nan 0.000 0.425 177 Q N 4.697 124.572 119.800 0.126 0.000 2.360 177 Q HA 0.431 4.772 4.340 0.002 0.000 0.254 177 Q C -1.196 174.905 176.000 0.169 0.000 0.975 177 Q CA -0.265 55.642 55.803 0.174 0.000 0.912 177 Q CB 0.965 29.849 28.738 0.243 0.000 1.212 177 Q HN 0.530 nan 8.270 nan 0.000 0.452 178 L N 3.106 124.382 121.223 0.089 0.000 2.331 178 L HA 0.655 4.996 4.340 0.002 0.000 0.278 178 L C -0.176 176.657 176.870 -0.061 0.000 1.106 178 L CA -0.249 54.586 54.840 -0.009 0.000 0.824 178 L CB 0.508 42.551 42.059 -0.027 0.000 1.142 178 L HN 0.808 nan 8.230 nan 0.000 0.443 179 A N 3.265 125.963 122.820 -0.204 0.000 2.291 179 A HA 0.406 4.727 4.320 0.002 0.000 0.311 179 A C -0.359 177.022 177.584 -0.338 0.000 1.224 179 A CA -0.644 51.136 52.037 -0.429 0.000 0.821 179 A CB 0.445 19.142 19.000 -0.505 0.000 1.172 179 A HN 0.650 nan 8.150 nan 0.000 0.494 180 D N 2.112 122.243 120.400 -0.448 0.000 2.339 180 D HA 0.275 4.916 4.640 0.002 0.000 0.241 180 D C -0.675 175.130 176.300 -0.825 0.000 1.183 180 D CA 0.404 54.069 54.000 -0.559 0.000 0.859 180 D CB 0.436 40.937 40.800 -0.498 0.000 1.067 180 D HN 0.553 nan 8.370 nan 0.000 0.484 181 H N 2.127 120.566 119.070 -1.053 0.000 2.489 181 H HA 0.284 4.841 4.556 0.002 0.000 0.322 181 H C -0.700 174.030 175.328 -0.996 0.000 1.091 181 H CA -0.212 55.218 56.048 -1.030 0.000 1.291 181 H CB 0.528 29.395 29.762 -1.491 0.000 1.436 181 H HN 0.285 nan 8.280 nan 0.000 0.480 182 Y N 1.247 121.432 120.300 -0.192 0.000 2.426 182 Y HA 0.241 4.792 4.550 0.002 0.000 0.325 182 Y C 0.315 176.193 175.900 -0.037 0.000 0.989 182 Y CA -0.709 57.336 58.100 -0.093 0.000 1.284 182 Y CB 1.116 39.529 38.460 -0.078 0.000 1.104 182 Y HN 0.573 nan 8.280 nan 0.000 0.481 183 Q N 2.585 122.462 119.800 0.128 0.000 2.204 183 Q HA 0.611 4.952 4.340 0.002 0.000 0.254 183 Q C -1.275 174.808 176.000 0.139 0.000 0.981 183 Q CA -0.809 55.091 55.803 0.161 0.000 0.897 183 Q CB 2.133 31.023 28.738 0.253 0.000 1.273 183 Q HN 0.770 nan 8.270 nan 0.000 0.464 184 Q N 1.756 121.633 119.800 0.128 0.000 2.352 184 Q HA 0.379 4.720 4.340 0.002 0.000 0.270 184 Q C -2.018 174.038 176.000 0.094 0.000 1.006 184 Q CA -0.560 55.283 55.803 0.067 0.000 0.880 184 Q CB 1.722 30.495 28.738 0.058 0.000 1.392 184 Q HN 0.726 nan 8.270 nan 0.000 0.401 185 N N 0.897 119.594 118.700 -0.004 0.000 2.235 185 N HA 0.639 5.380 4.740 0.002 0.000 0.293 185 N C -1.799 173.703 175.510 -0.013 0.000 1.083 185 N CA -0.352 52.751 53.050 0.087 0.000 0.801 185 N CB 2.404 40.931 38.487 0.067 0.000 1.559 185 N HN 0.585 nan 8.380 nan 0.000 0.472 186 T N -1.873 112.825 114.554 0.241 0.000 2.933 186 T HA 0.582 4.933 4.350 0.002 0.000 0.305 186 T C -3.140 171.807 174.700 0.413 0.000 1.092 186 T CA -1.931 60.320 62.100 0.251 0.000 1.008 186 T CB 2.298 71.249 68.868 0.139 0.000 1.102 186 T HN 0.172 nan 8.240 nan 0.000 0.469 187 P HA 0.229 nan 4.420 nan 0.000 0.267 187 P C 0.506 177.918 177.300 0.187 0.000 1.200 187 P CA -0.366 62.903 63.100 0.282 0.000 0.772 187 P CB 1.101 32.922 31.700 0.201 0.000 0.855 188 I N 0.789 121.449 120.570 0.151 0.000 2.876 188 I HA 0.000 4.171 4.170 0.002 0.000 0.264 188 I C 1.633 177.797 176.117 0.078 0.000 1.204 188 I CA 0.429 61.789 61.300 0.101 0.000 1.485 188 I CB -0.578 37.470 38.000 0.081 0.000 1.103 188 I HN 0.452 nan 8.210 nan 0.000 0.446 189 G N 0.785 109.632 108.800 0.079 0.000 2.321 189 G HA2 -0.114 3.847 3.960 0.002 0.000 0.237 189 G HA3 -0.114 3.847 3.960 0.002 0.000 0.237 189 G C 0.179 175.108 174.900 0.049 0.000 1.282 189 G CA -0.120 45.013 45.100 0.055 0.000 0.886 189 G HN 0.222 nan 8.290 nan 0.000 0.528 190 D N 1.255 121.675 120.400 0.034 0.000 2.133 190 D HA 0.054 4.695 4.640 0.002 0.000 0.195 190 D C 1.809 178.125 176.300 0.025 0.000 0.997 190 D CA 2.152 56.168 54.000 0.026 0.000 0.840 190 D CB 0.212 41.022 40.800 0.017 0.000 0.947 190 D HN 0.572 nan 8.370 nan 0.000 0.452 191 G N -0.986 107.827 108.800 0.022 0.000 3.433 191 G HA2 0.321 4.282 3.960 0.002 0.000 0.173 191 G HA3 0.321 4.282 3.960 0.002 0.000 0.173 191 G C -2.427 172.485 174.900 0.020 0.000 1.196 191 G CA -0.564 44.548 45.100 0.020 0.000 1.062 191 G HN -0.030 nan 8.290 nan 0.000 0.699 192 P HA 0.453 nan 4.420 nan 0.000 0.282 192 P C -0.641 176.652 177.300 -0.012 0.000 1.262 192 P CA -0.014 63.088 63.100 0.002 0.000 0.773 192 P CB 1.463 33.158 31.700 -0.008 0.000 0.879 193 V N 1.533 121.454 119.914 0.012 0.000 2.789 193 V HA 0.474 4.594 4.120 0.002 0.000 0.311 193 V C -0.307 175.809 176.094 0.037 0.000 1.073 193 V CA -1.206 61.097 62.300 0.004 0.000 0.921 193 V CB 1.936 33.817 31.823 0.098 0.000 1.009 193 V HN 0.289 nan 8.190 nan 0.000 0.426 194 L N 4.634 125.857 121.223 -0.000 0.000 2.325 194 L HA 0.410 4.751 4.340 0.002 0.000 0.284 194 L C -0.124 176.791 176.870 0.075 0.000 1.089 194 L CA -0.127 54.710 54.840 -0.006 0.000 0.836 194 L CB 0.734 42.739 42.059 -0.089 0.000 1.184 194 L HN 0.548 nan 8.230 nan 0.000 0.444 195 L N 6.649 127.908 121.223 0.061 0.000 2.349 195 L HA 0.377 4.718 4.340 0.002 0.000 0.275 195 L C -1.806 175.113 176.870 0.082 0.000 1.115 195 L CA -1.589 53.286 54.840 0.059 0.000 0.820 195 L CB 0.802 42.878 42.059 0.029 0.000 1.135 195 L HN 0.407 nan 8.230 nan 0.000 0.445 196 P HA 0.236 nan 4.420 nan 0.000 0.282 196 P C -1.532 175.903 177.300 0.224 0.000 1.259 196 P CA -0.705 62.558 63.100 0.271 0.000 0.826 196 P CB 1.417 33.325 31.700 0.347 0.000 1.064 197 D N 1.054 121.605 120.400 0.251 0.000 2.225 197 D HA 0.133 4.774 4.640 0.002 0.000 0.249 197 D C 0.080 176.423 176.300 0.071 0.000 1.052 197 D CA -0.256 53.795 54.000 0.084 0.000 0.909 197 D CB 0.185 41.000 40.800 0.026 0.000 1.186 197 D HN 0.214 nan 8.370 nan 0.000 0.431 198 N N 2.703 121.457 118.700 0.090 0.000 2.276 198 N HA -0.087 4.654 4.740 0.002 0.000 0.279 198 N C 0.098 175.702 175.510 0.158 0.000 1.379 198 N CA 0.755 53.877 53.050 0.121 0.000 0.886 198 N CB -0.218 38.321 38.487 0.086 0.000 1.199 198 N HN 0.442 nan 8.380 nan 0.000 0.493 199 H N -0.059 119.031 119.070 0.033 0.000 2.960 199 H HA 0.569 5.126 4.556 0.002 0.000 0.303 199 H C -0.891 174.523 175.328 0.142 0.000 1.412 199 H CA -0.929 55.122 56.048 0.005 0.000 1.227 199 H CB 0.818 30.495 29.762 -0.142 0.000 1.912 199 H HN 0.394 nan 8.280 nan 0.000 0.583 200 Y N -0.765 119.464 120.300 -0.120 0.000 2.553 200 Y HA 0.604 5.155 4.550 0.002 0.000 0.347 200 Y C -1.524 174.225 175.900 -0.252 0.000 1.019 200 Y CA -1.537 56.374 58.100 -0.316 0.000 1.032 200 Y CB 1.318 39.492 38.460 -0.478 0.000 1.284 200 Y HN 0.473 nan 8.280 nan 0.000 0.466 201 L N 3.190 124.372 121.223 -0.068 0.000 2.265 201 L HA 0.386 4.727 4.340 0.002 0.000 0.288 201 L C 0.296 177.172 176.870 0.011 0.000 1.058 201 L CA -0.708 54.079 54.840 -0.088 0.000 0.809 201 L CB 1.547 43.526 42.059 -0.134 0.000 1.179 201 L HN 0.838 nan 8.230 nan 0.000 0.429 202 S N 2.712 118.463 115.700 0.084 0.000 2.416 202 S HA 0.346 4.817 4.470 0.002 0.000 0.287 202 S C 0.073 174.679 174.600 0.009 0.000 1.139 202 S CA -0.657 57.598 58.200 0.092 0.000 1.058 202 S CB 0.119 63.415 63.200 0.160 0.000 0.967 202 S HN 0.661 nan 8.310 nan 0.000 0.495 203 T N 3.093 117.627 114.554 -0.033 0.000 2.823 203 T HA 0.629 4.980 4.350 0.002 0.000 0.279 203 T C -0.738 173.989 174.700 0.045 0.000 0.998 203 T CA -0.846 61.253 62.100 -0.001 0.000 0.994 203 T CB 1.363 70.194 68.868 -0.062 0.000 0.960 203 T HN 0.650 nan 8.240 nan 0.000 0.448 204 Q N 1.392 121.255 119.800 0.106 0.000 2.372 204 Q HA 0.706 5.047 4.340 0.002 0.000 0.273 204 Q C -1.162 174.946 176.000 0.181 0.000 1.078 204 Q CA -0.905 54.977 55.803 0.131 0.000 0.806 204 Q CB 2.712 31.522 28.738 0.121 0.000 1.332 204 Q HN 0.803 nan 8.270 nan 0.000 0.435 205 S N 0.554 116.373 115.700 0.198 0.000 2.564 205 S HA 0.865 5.335 4.470 0.002 0.000 0.274 205 S C -1.547 173.146 174.600 0.155 0.000 1.124 205 S CA -0.831 57.462 58.200 0.154 0.000 0.869 205 S CB 1.917 65.137 63.200 0.033 0.000 1.105 205 S HN 0.641 nan 8.310 nan 0.000 0.472 206 A N 2.563 125.441 122.820 0.095 0.000 2.385 206 A HA 0.697 5.017 4.320 0.002 0.000 0.290 206 A C -1.036 176.547 177.584 -0.001 0.000 1.094 206 A CA -0.612 51.465 52.037 0.067 0.000 0.729 206 A CB 0.441 19.494 19.000 0.089 0.000 1.194 206 A HN 0.739 nan 8.150 nan 0.000 0.442 207 L N 2.832 124.006 121.223 -0.081 0.000 2.275 207 L HA 0.640 4.981 4.340 0.002 0.000 0.288 207 L C 0.705 177.516 176.870 -0.099 0.000 1.046 207 L CA -0.277 54.418 54.840 -0.241 0.000 0.805 207 L CB 1.339 42.941 42.059 -0.761 0.000 1.193 207 L HN 0.866 nan 8.230 nan 0.000 0.426 208 S N 2.778 118.521 115.700 0.072 0.000 2.851 208 S HA 0.716 5.187 4.470 0.002 0.000 0.313 208 S C -0.981 173.744 174.600 0.208 0.000 1.163 208 S CA -1.042 57.282 58.200 0.206 0.000 0.850 208 S CB 2.654 65.915 63.200 0.101 0.000 1.245 208 S HN 0.409 nan 8.310 nan 0.000 0.558 209 K N 1.254 121.724 120.400 0.117 0.000 2.427 209 K HA 0.418 4.739 4.320 0.002 0.000 0.252 209 K C -1.814 174.907 176.600 0.201 0.000 0.931 209 K CA -0.457 55.866 56.287 0.060 0.000 0.793 209 K CB 1.815 34.297 32.500 -0.030 0.000 1.211 209 K HN 0.777 nan 8.250 nan 0.000 0.426 210 D N 4.376 125.019 120.400 0.405 0.000 2.336 210 D HA 0.098 4.739 4.640 0.002 0.000 0.249 210 D C -1.330 175.017 176.300 0.078 0.000 1.213 210 D CA -1.946 52.124 54.000 0.116 0.000 0.870 210 D CB 1.173 41.947 40.800 -0.043 0.000 1.076 210 D HN 0.121 nan 8.370 nan 0.000 0.483 211 P HA -0.104 nan 4.420 nan 0.000 0.222 211 P C 0.302 177.603 177.300 0.002 0.000 1.147 211 P CA 0.797 63.916 63.100 0.032 0.000 0.790 211 P CB 0.239 31.953 31.700 0.023 0.000 0.780 212 N N -0.242 118.444 118.700 -0.023 0.000 2.434 212 N HA -0.006 4.735 4.740 0.002 0.000 0.196 212 N C 0.156 175.617 175.510 -0.082 0.000 1.183 212 N CA -0.074 52.950 53.050 -0.043 0.000 0.849 212 N CB 0.000 38.461 38.487 -0.043 0.000 0.992 212 N HN 0.134 nan 8.380 nan 0.000 0.460 213 E N 0.582 120.708 120.200 -0.124 0.000 2.155 213 E HA 0.194 4.545 4.350 0.002 0.000 0.264 213 E C -0.046 176.466 176.600 -0.146 0.000 0.886 213 E CA -0.470 55.789 56.400 -0.235 0.000 0.752 213 E CB 1.002 30.345 29.700 -0.595 0.000 1.133 213 E HN -0.171 nan 8.360 nan 0.000 0.414 214 K N 2.273 122.620 120.400 -0.088 0.000 2.228 214 K HA 0.152 4.473 4.320 0.002 0.000 0.202 214 K C 0.187 176.798 176.600 0.017 0.000 1.051 214 K CA 0.444 56.718 56.287 -0.021 0.000 0.960 214 K CB 0.135 32.625 32.500 -0.016 0.000 0.743 214 K HN 0.324 nan 8.250 nan 0.000 0.458 215 R N 1.135 121.633 120.500 -0.003 0.000 2.707 215 R HA 0.075 4.415 4.340 0.002 0.000 0.270 215 R C -0.335 176.103 176.300 0.231 0.000 1.083 215 R CA -0.332 55.818 56.100 0.083 0.000 1.182 215 R CB 0.233 30.575 30.300 0.069 0.000 1.084 215 R HN -0.040 nan 8.270 nan 0.000 0.528 216 D N 1.728 122.293 120.400 0.275 0.000 2.371 216 D HA 0.025 4.666 4.640 0.002 0.000 0.256 216 D C -0.566 176.118 176.300 0.639 0.000 1.193 216 D CA 0.418 54.675 54.000 0.428 0.000 0.881 216 D CB 0.304 41.322 40.800 0.363 0.000 1.143 216 D HN 0.500 nan 8.370 nan 0.000 0.473 217 H N 1.756 120.950 119.070 0.207 0.000 2.960 217 H HA 0.594 5.151 4.556 0.001 0.000 0.338 217 H C -1.483 173.261 175.328 -0.973 0.000 1.261 217 H CA -1.271 54.612 56.048 -0.275 0.000 1.136 217 H CB 0.923 30.586 29.762 -0.164 0.000 1.875 217 H HN 0.421 nan 8.280 nan 0.000 0.550 218 M N 1.711 120.650 119.600 -1.101 0.000 2.322 218 M HA 0.435 4.915 4.480 0.002 0.000 0.286 218 M C -2.108 174.081 176.300 -0.184 0.000 1.111 218 M CA -0.791 54.102 55.300 -0.679 0.000 0.941 218 M CB 2.136 34.344 32.600 -0.652 0.000 1.671 218 M HN 0.363 nan 8.290 nan 0.000 0.470 219 V N 5.389 125.267 119.914 -0.061 0.000 2.328 219 V HA 0.435 4.556 4.120 0.002 0.000 0.278 219 V C -0.847 175.249 176.094 0.004 0.000 1.021 219 V CA -0.687 61.593 62.300 -0.033 0.000 0.838 219 V CB 1.349 33.173 31.823 0.002 0.000 0.999 219 V HN 0.740 nan 8.190 nan 0.000 0.447 220 L N 6.833 128.076 121.223 0.032 0.000 2.272 220 L HA 0.553 4.894 4.340 0.002 0.000 0.289 220 L C -0.811 176.048 176.870 -0.019 0.000 1.032 220 L CA 0.066 54.940 54.840 0.056 0.000 0.810 220 L CB 1.126 43.328 42.059 0.238 0.000 1.205 220 L HN 0.404 nan 8.230 nan 0.000 0.422 221 L N 5.259 126.468 121.223 -0.023 0.000 2.325 221 L HA 0.573 4.914 4.340 0.002 0.000 0.281 221 L C -0.583 176.262 176.870 -0.041 0.000 1.004 221 L CA -0.180 54.630 54.840 -0.050 0.000 0.823 221 L CB 1.510 43.590 42.059 0.035 0.000 1.236 221 L HN 0.760 nan 8.230 nan 0.000 0.415 222 E N 3.101 123.187 120.200 -0.190 0.000 2.331 222 E HA 0.503 4.854 4.350 0.002 0.000 0.275 222 E C -1.859 174.472 176.600 -0.448 0.000 0.895 222 E CA -0.499 55.815 56.400 -0.143 0.000 0.753 222 E CB 2.052 31.697 29.700 -0.091 0.000 1.216 222 E HN 0.286 nan 8.360 nan 0.000 0.434 223 F N 2.653 122.613 119.950 0.017 0.000 2.493 223 F HA 0.467 4.995 4.527 0.002 0.000 0.329 223 F C -0.650 175.157 175.800 0.012 0.000 1.126 223 F CA -0.695 57.321 58.000 0.026 0.000 0.937 223 F CB 1.879 40.894 39.000 0.026 0.000 1.146 223 F HN 0.121 nan 8.300 nan 0.000 0.442 224 V N 2.361 122.351 119.914 0.128 0.000 2.525 224 V HA 0.590 4.711 4.120 0.002 0.000 0.299 224 V C -0.519 175.600 176.094 0.042 0.000 1.034 224 V CA -0.578 61.752 62.300 0.051 0.000 0.863 224 V CB 1.844 33.663 31.823 -0.007 0.000 0.999 224 V HN 0.767 nan 8.190 nan 0.000 0.423 225 T N 3.755 118.308 114.554 -0.002 0.000 2.879 225 T HA 0.661 5.011 4.350 0.002 0.000 0.290 225 T C 0.116 174.703 174.700 -0.187 0.000 0.993 225 T CA -0.253 61.809 62.100 -0.063 0.000 0.975 225 T CB 1.686 70.552 68.868 -0.003 0.000 0.981 225 T HN 0.992 nan 8.240 nan 0.000 0.439 226 A N 2.650 125.245 122.820 -0.375 0.000 2.477 226 A HA 0.789 5.110 4.320 0.002 0.000 0.246 226 A C 0.422 177.754 177.584 -0.421 0.000 1.078 226 A CA -0.061 51.648 52.037 -0.546 0.000 0.770 226 A CB -0.117 18.132 19.000 -1.253 0.000 1.011 226 A HN 1.232 nan 8.150 nan 0.000 0.494 227 A N 0.647 123.147 122.820 -0.534 0.000 2.536 227 A HA 0.787 5.108 4.320 0.002 0.000 0.293 227 A C 0.643 177.734 177.584 -0.822 0.000 1.119 227 A CA -0.006 51.661 52.037 -0.617 0.000 0.654 227 A CB 0.023 18.641 19.000 -0.637 0.000 1.291 227 A HN 2.624 nan 8.150 nan 0.000 0.439 228 G N -1.323 107.174 108.800 -0.504 0.000 2.176 228 G HA2 -0.113 3.848 3.960 0.002 0.000 0.232 228 G HA3 -0.113 3.848 3.960 0.002 0.000 0.232 228 G C -0.093 174.779 174.900 -0.048 0.000 0.986 228 G CA 0.322 45.313 45.100 -0.182 0.000 0.643 228 G HN 1.142 nan 8.290 nan 0.000 0.522 229 I N 2.481 123.011 120.570 -0.066 0.000 2.410 229 I HA 0.355 4.526 4.170 0.002 0.000 0.286 229 I C 1.017 177.220 176.117 0.143 0.000 1.009 229 I CA -0.347 60.950 61.300 -0.004 0.000 1.111 229 I CB 1.748 39.668 38.000 -0.133 0.000 1.262 229 I HN 0.254 nan 8.210 nan 0.000 0.443 230 T N 0.000 114.614 114.554 0.100 0.000 3.816 230 T HA 0.000 4.351 4.350 0.002 0.000 0.228 230 T CA 0.000 62.137 62.100 0.062 0.000 1.349 230 T CB 0.000 68.881 68.868 0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658