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 1emc_1_C DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKTRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGITH 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 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.985 174.900 0.142 0.000 0.946 4 G CA 0.000 45.117 45.100 0.028 0.000 0.502 5 E N 0.934 121.192 120.200 0.096 0.000 2.230 5 E HA 0.061 4.410 4.350 -0.002 0.000 0.192 5 E C 2.052 178.726 176.600 0.123 0.000 0.987 5 E CA 1.279 57.762 56.400 0.138 0.000 0.841 5 E CB 0.085 29.806 29.700 0.034 0.000 0.783 5 E HN 0.453 nan 8.360 nan 0.000 0.481 6 E N 0.949 121.167 120.200 0.031 0.000 2.478 6 E HA -0.021 4.328 4.350 -0.002 0.000 0.198 6 E C 1.794 178.358 176.600 -0.060 0.000 1.046 6 E CA 0.620 57.014 56.400 -0.011 0.000 0.870 6 E CB -0.613 29.062 29.700 -0.042 0.000 0.818 6 E HN 0.333 nan 8.360 nan 0.000 0.527 7 L N -1.884 119.271 121.223 -0.114 0.000 2.529 7 L HA 0.269 4.608 4.340 -0.002 0.000 0.223 7 L C 1.082 177.751 176.870 -0.334 0.000 1.113 7 L CA 0.200 54.830 54.840 -0.351 0.000 0.861 7 L CB 0.275 41.887 42.059 -0.744 0.000 1.012 7 L HN 0.265 nan 8.230 nan 0.000 0.461 8 F N -0.881 119.095 119.950 0.044 0.000 2.647 8 F HA 0.070 4.596 4.527 -0.002 0.000 0.300 8 F C 2.040 177.886 175.800 0.077 0.000 1.106 8 F CA 0.052 58.116 58.000 0.107 0.000 1.313 8 F CB -0.248 38.794 39.000 0.070 0.000 1.007 8 F HN -0.016 nan 8.300 nan 0.000 0.536 9 T N -2.747 111.889 114.554 0.136 0.000 3.085 9 T HA 0.279 4.628 4.350 -0.002 0.000 0.263 9 T C 1.203 175.940 174.700 0.062 0.000 1.127 9 T CA 0.719 62.866 62.100 0.080 0.000 1.103 9 T CB -0.058 68.833 68.868 0.037 0.000 0.921 9 T HN 0.254 nan 8.240 nan 0.000 0.510 10 G N 0.364 109.211 108.800 0.079 0.000 3.243 10 G HA2 0.562 4.521 3.960 -0.002 0.000 0.248 10 G HA3 0.562 4.521 3.960 -0.002 0.000 0.248 10 G C -1.311 173.645 174.900 0.094 0.000 1.267 10 G CA -0.710 44.429 45.100 0.065 0.000 0.906 10 G HN 0.155 nan 8.290 nan 0.000 0.592 11 V N 0.378 120.331 119.914 0.065 0.000 2.498 11 V HA 0.458 4.577 4.120 -0.002 0.000 0.279 11 V C -0.139 175.989 176.094 0.058 0.000 1.048 11 V CA -0.292 62.037 62.300 0.048 0.000 0.967 11 V CB 1.071 32.904 31.823 0.017 0.000 0.988 11 V HN 0.402 nan 8.190 nan 0.000 0.473 12 V N 7.506 127.464 119.914 0.073 0.000 2.555 12 V HA 0.437 4.556 4.120 -0.002 0.000 0.302 12 V C -2.466 173.635 176.094 0.012 0.000 1.038 12 V CA -2.109 60.257 62.300 0.110 0.000 0.887 12 V CB 2.120 34.125 31.823 0.303 0.000 0.991 12 V HN 0.730 nan 8.190 nan 0.000 0.434 13 P HA 0.485 nan 4.420 nan 0.000 0.279 13 P C -0.896 176.389 177.300 -0.025 0.000 1.239 13 P CA -0.117 62.965 63.100 -0.031 0.000 0.789 13 P CB 0.722 32.413 31.700 -0.014 0.000 0.933 14 I N 2.687 123.223 120.570 -0.055 0.000 2.569 14 I HA 0.498 4.667 4.170 -0.002 0.000 0.296 14 I C -0.645 175.451 176.117 -0.035 0.000 1.028 14 I CA -1.051 60.233 61.300 -0.027 0.000 1.082 14 I CB 1.962 39.944 38.000 -0.030 0.000 1.264 14 I HN 0.134 nan 8.210 nan 0.000 0.429 15 L N 6.988 128.205 121.223 -0.010 0.000 2.409 15 L HA 0.706 5.045 4.340 -0.002 0.000 0.272 15 L C -1.283 175.614 176.870 0.046 0.000 0.980 15 L CA -0.445 54.397 54.840 0.003 0.000 0.826 15 L CB 1.867 43.924 42.059 -0.002 0.000 1.268 15 L HN 0.333 nan 8.230 nan 0.000 0.407 16 V N 4.101 124.069 119.914 0.090 0.000 2.656 16 V HA 0.632 4.751 4.120 -0.002 0.000 0.307 16 V C -0.742 175.451 176.094 0.164 0.000 1.051 16 V CA -0.544 61.853 62.300 0.162 0.000 0.893 16 V CB 1.974 33.989 31.823 0.319 0.000 0.999 16 V HN 0.796 nan 8.190 nan 0.000 0.426 17 E N 3.161 123.436 120.200 0.125 0.000 2.263 17 E HA 0.669 5.018 4.350 -0.002 0.000 0.268 17 E C -1.423 175.223 176.600 0.077 0.000 0.884 17 E CA -0.381 56.079 56.400 0.101 0.000 0.766 17 E CB 2.528 32.265 29.700 0.061 0.000 1.196 17 E HN 0.659 nan 8.360 nan 0.000 0.416 18 L N 2.549 123.814 121.223 0.071 0.000 2.386 18 L HA 0.631 4.970 4.340 -0.002 0.000 0.271 18 L C -1.476 175.358 176.870 -0.060 0.000 0.993 18 L CA -0.477 54.372 54.840 0.014 0.000 0.819 18 L CB 1.499 43.582 42.059 0.040 0.000 1.294 18 L HN 0.455 nan 8.230 nan 0.000 0.414 19 D N 3.826 124.146 120.400 -0.135 0.000 2.549 19 D HA 0.553 5.192 4.640 -0.002 0.000 0.251 19 D C -0.583 175.497 176.300 -0.367 0.000 1.153 19 D CA -0.088 53.775 54.000 -0.229 0.000 0.861 19 D CB 2.317 43.033 40.800 -0.140 0.000 1.207 19 D HN 0.803 nan 8.370 nan 0.000 0.543 20 G N 0.921 109.286 108.800 -0.724 0.000 2.714 20 G HA2 0.512 4.471 3.960 -0.002 0.000 0.292 20 G HA3 0.512 4.471 3.960 -0.002 0.000 0.292 20 G C -1.456 173.011 174.900 -0.722 0.000 1.308 20 G CA -0.382 44.218 45.100 -0.834 0.000 0.964 20 G HN 0.336 nan 8.290 nan 0.000 0.484 21 D N -0.662 119.510 120.400 -0.379 0.000 2.764 21 D HA 0.368 5.007 4.640 -0.002 0.000 0.227 21 D C -1.532 174.781 176.300 0.023 0.000 1.347 21 D CA -0.248 53.679 54.000 -0.122 0.000 0.953 21 D CB 1.969 42.711 40.800 -0.097 0.000 1.476 21 D HN 0.214 nan 8.370 nan 0.000 0.585 22 V N 4.644 124.656 119.914 0.162 0.000 2.376 22 V HA 0.329 4.448 4.120 -0.002 0.000 0.287 22 V C 0.241 176.443 176.094 0.180 0.000 1.015 22 V CA -0.723 61.690 62.300 0.189 0.000 0.834 22 V CB 1.156 33.049 31.823 0.117 0.000 1.001 22 V HN 0.704 nan 8.190 nan 0.000 0.428 23 N N 4.256 123.047 118.700 0.152 0.000 2.721 23 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 23 N C 1.134 176.504 175.510 -0.234 0.000 1.072 23 N CA 1.882 54.954 53.050 0.036 0.000 0.710 23 N CB -1.025 37.542 38.487 0.134 0.000 0.993 23 N HN 1.435 nan 8.380 nan 0.000 0.547 24 G N -2.240 106.463 108.800 -0.161 0.000 2.217 24 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.246 24 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.246 24 G C -0.169 174.610 174.900 -0.203 0.000 0.990 24 G CA 0.327 45.304 45.100 -0.204 0.000 0.627 24 G HN 0.717 nan 8.290 nan 0.000 0.522 25 H N 1.214 120.315 119.070 0.052 0.000 2.668 25 H HA 0.593 5.148 4.556 -0.002 0.000 0.303 25 H C 0.346 175.735 175.328 0.102 0.000 1.074 25 H CA -0.034 56.058 56.048 0.073 0.000 1.406 25 H CB 0.903 30.713 29.762 0.080 0.000 1.442 25 H HN 0.210 nan 8.280 nan 0.000 0.482 26 K N 3.593 124.093 120.400 0.166 0.000 2.138 26 K HA 0.454 4.773 4.320 -0.002 0.000 0.263 26 K C -0.994 175.681 176.600 0.124 0.000 0.965 26 K CA -0.674 55.634 56.287 0.035 0.000 0.868 26 K CB 1.249 33.733 32.500 -0.027 0.000 1.083 26 K HN 0.495 nan 8.250 nan 0.000 0.443 27 F N -2.272 117.654 119.950 -0.041 0.000 2.741 27 F HA 0.668 5.194 4.527 -0.002 0.000 0.313 27 F C -0.999 174.770 175.800 -0.052 0.000 1.153 27 F CA -0.967 56.999 58.000 -0.057 0.000 0.931 27 F CB 1.502 40.440 39.000 -0.105 0.000 1.335 27 F HN 0.266 nan 8.300 nan 0.000 0.460 28 S N 0.507 116.294 115.700 0.145 0.000 2.564 28 S HA 0.855 5.324 4.470 -0.002 0.000 0.274 28 S C -1.585 173.133 174.600 0.197 0.000 1.124 28 S CA -0.677 57.567 58.200 0.073 0.000 0.869 28 S CB 2.263 65.481 63.200 0.030 0.000 1.105 28 S HN 0.656 nan 8.310 nan 0.000 0.472 29 V N 1.454 121.482 119.914 0.189 0.000 2.925 29 V HA 0.796 4.915 4.120 -0.002 0.000 0.311 29 V C -0.387 175.858 176.094 0.251 0.000 1.104 29 V CA -0.513 61.950 62.300 0.270 0.000 0.954 29 V CB 2.335 34.349 31.823 0.318 0.000 1.022 29 V HN 0.780 nan 8.190 nan 0.000 0.427 30 S N 0.599 116.478 115.700 0.299 0.000 2.569 30 S HA 0.926 5.395 4.470 -0.002 0.000 0.280 30 S C -0.339 174.433 174.600 0.286 0.000 1.111 30 S CA -0.036 58.304 58.200 0.234 0.000 0.887 30 S CB 1.974 65.260 63.200 0.143 0.000 1.095 30 S HN 1.287 nan 8.310 nan 0.000 0.476 31 G N 1.460 110.371 108.800 0.186 0.000 2.696 31 G HA2 0.679 4.638 3.960 -0.002 0.000 0.295 31 G HA3 0.679 4.638 3.960 -0.002 0.000 0.295 31 G C -2.035 172.791 174.900 -0.123 0.000 1.398 31 G CA -0.614 44.459 45.100 -0.044 0.000 0.920 31 G HN 0.578 nan 8.290 nan 0.000 0.492 32 E N -0.696 119.352 120.200 -0.253 0.000 2.383 32 E HA 0.739 5.088 4.350 -0.002 0.000 0.275 32 E C -0.015 176.444 176.600 -0.234 0.000 0.918 32 E CA -0.679 55.616 56.400 -0.176 0.000 0.764 32 E CB 2.821 32.451 29.700 -0.116 0.000 1.252 32 E HN 1.058 nan 8.360 nan 0.000 0.449 33 G N 1.071 109.766 108.800 -0.176 0.000 2.399 33 G HA2 0.348 4.307 3.960 -0.002 0.000 0.256 33 G HA3 0.348 4.307 3.960 -0.002 0.000 0.256 33 G C -1.687 173.113 174.900 -0.166 0.000 1.236 33 G CA -0.643 44.346 45.100 -0.186 0.000 0.914 33 G HN 0.570 nan 8.290 nan 0.000 0.482 34 E N -1.440 118.635 120.200 -0.209 0.000 2.430 34 E HA 0.632 4.981 4.350 -0.002 0.000 0.279 34 E C -0.574 175.783 176.600 -0.404 0.000 1.003 34 E CA -0.964 55.289 56.400 -0.246 0.000 0.801 34 E CB 1.944 31.550 29.700 -0.157 0.000 1.313 34 E HN 1.330 nan 8.360 nan 0.000 0.459 35 G N 0.172 108.615 108.800 -0.595 0.000 2.620 35 G HA2 0.459 4.418 3.960 -0.002 0.000 0.301 35 G HA3 0.459 4.418 3.960 -0.002 0.000 0.301 35 G C -1.708 172.955 174.900 -0.396 0.000 1.347 35 G CA -0.472 44.103 45.100 -0.875 0.000 0.971 35 G HN 0.394 nan 8.290 nan 0.000 0.488 36 D N 1.241 121.549 120.400 -0.153 0.000 2.420 36 D HA 0.468 5.107 4.640 -0.002 0.000 0.255 36 D C 1.201 177.580 176.300 0.132 0.000 1.185 36 D CA -0.127 53.906 54.000 0.055 0.000 0.904 36 D CB 1.481 42.332 40.800 0.085 0.000 1.102 36 D HN 0.384 nan 8.370 nan 0.000 0.534 37 A N 2.394 125.404 122.820 0.316 0.000 2.076 37 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 37 A C 1.919 179.546 177.584 0.072 0.000 1.160 37 A CA 1.565 53.766 52.037 0.273 0.000 0.653 37 A CB -0.298 18.886 19.000 0.307 0.000 0.801 37 A HN 0.545 nan 8.150 nan 0.000 0.455 38 T N -1.522 112.990 114.554 -0.070 0.000 2.833 38 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 38 T C 0.930 175.328 174.700 -0.503 0.000 1.054 38 T CA 1.597 63.490 62.100 -0.345 0.000 1.135 38 T CB -0.326 68.202 68.868 -0.566 0.000 0.869 38 T HN 0.631 nan 8.240 nan 0.000 0.466 39 Y N -0.043 120.331 120.300 0.123 0.000 2.557 39 Y HA 0.483 5.032 4.550 -0.001 0.000 0.247 39 Y C 1.588 177.596 175.900 0.179 0.000 1.164 39 Y CA -1.279 56.911 58.100 0.150 0.000 1.218 39 Y CB -0.136 38.432 38.460 0.180 0.000 1.210 39 Y HN 0.227 nan 8.280 nan 0.000 0.529 40 G N 1.625 110.532 108.800 0.179 0.000 2.323 40 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.292 40 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.292 40 G C 0.142 175.061 174.900 0.032 0.000 1.040 40 G CA 0.507 45.685 45.100 0.130 0.000 0.942 40 G HN 0.334 nan 8.290 nan 0.000 0.506 41 K N -0.237 120.134 120.400 -0.048 0.000 2.221 41 K HA 0.763 5.082 4.320 -0.002 0.000 0.258 41 K C -0.206 176.180 176.600 -0.356 0.000 0.944 41 K CA -0.953 55.113 56.287 -0.368 0.000 0.823 41 K CB 0.807 33.212 32.500 -0.158 0.000 1.113 41 K HN 0.191 nan 8.250 nan 0.000 0.431 42 L N 2.817 123.768 121.223 -0.454 0.000 2.408 42 L HA 0.462 4.801 4.340 -0.002 0.000 0.268 42 L C -0.962 175.733 176.870 -0.292 0.000 0.986 42 L CA -0.840 53.794 54.840 -0.343 0.000 0.820 42 L CB 2.537 44.450 42.059 -0.244 0.000 1.303 42 L HN 0.702 nan 8.230 nan 0.000 0.411 43 T N 3.332 117.739 114.554 -0.245 0.000 2.881 43 T HA 0.678 5.027 4.350 -0.002 0.000 0.291 43 T C -0.847 173.726 174.700 -0.212 0.000 0.990 43 T CA -0.580 61.404 62.100 -0.194 0.000 0.976 43 T CB 1.828 70.603 68.868 -0.155 0.000 0.970 43 T HN 0.095 nan 8.240 nan 0.000 0.438 44 L N 2.460 123.548 121.223 -0.226 0.000 2.422 44 L HA 0.648 4.987 4.340 -0.002 0.000 0.264 44 L C -0.331 176.254 176.870 -0.476 0.000 0.984 44 L CA -0.760 53.840 54.840 -0.401 0.000 0.819 44 L CB 2.348 44.137 42.059 -0.450 0.000 1.330 44 L HN 0.667 nan 8.230 nan 0.000 0.410 45 K N 2.044 122.076 120.400 -0.614 0.000 2.397 45 K HA 0.704 5.023 4.320 -0.002 0.000 0.253 45 K C -1.775 174.460 176.600 -0.609 0.000 0.932 45 K CA -0.362 55.674 56.287 -0.417 0.000 0.795 45 K CB 1.612 34.001 32.500 -0.185 0.000 1.159 45 K HN 0.284 nan 8.250 nan 0.000 0.424 46 F N 3.965 123.879 119.950 -0.060 0.000 2.546 46 F HA 0.547 5.072 4.527 -0.002 0.000 0.320 46 F C 0.027 175.907 175.800 0.133 0.000 1.076 46 F CA -0.978 57.043 58.000 0.035 0.000 0.928 46 F CB 1.473 40.501 39.000 0.048 0.000 1.189 46 F HN 0.150 nan 8.300 nan 0.000 0.465 47 I N 1.481 122.323 120.570 0.454 0.000 2.689 47 I HA 0.228 4.397 4.170 -0.002 0.000 0.299 47 I C -0.890 175.509 176.117 0.469 0.000 1.059 47 I CA -0.719 60.839 61.300 0.429 0.000 1.055 47 I CB 1.842 39.980 38.000 0.231 0.000 1.243 47 I HN 0.581 nan 8.210 nan 0.000 0.425 48 C N 4.810 124.367 119.300 0.428 0.000 2.281 48 C HA 0.297 4.756 4.460 -0.002 0.000 0.336 48 C C 1.846 176.941 174.990 0.175 0.000 1.217 48 C CA -0.052 59.114 59.018 0.246 0.000 1.730 48 C CB -0.473 27.322 27.740 0.092 0.000 2.338 48 C HN 1.007 nan 8.230 nan 0.000 0.521 49 T N 0.801 115.447 114.554 0.153 0.000 3.023 49 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 49 T C 1.245 175.994 174.700 0.082 0.000 1.093 49 T CA 1.625 63.789 62.100 0.107 0.000 1.129 49 T CB -0.417 68.506 68.868 0.093 0.000 0.899 49 T HN 0.842 nan 8.240 nan 0.000 0.491 50 T N -1.792 112.815 114.554 0.089 0.000 3.188 50 T HA 0.594 4.943 4.350 -0.002 0.000 0.250 50 T C 1.345 176.077 174.700 0.053 0.000 1.077 50 T CA 0.185 62.327 62.100 0.071 0.000 0.967 50 T CB -0.311 68.612 68.868 0.092 0.000 1.006 50 T HN 0.900 nan 8.240 nan 0.000 0.552 51 G N 1.742 110.572 108.800 0.051 0.000 2.785 51 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.218 51 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.218 51 G C -1.136 173.773 174.900 0.015 0.000 1.251 51 G CA -0.800 44.318 45.100 0.031 0.000 1.129 51 G HN 0.545 nan 8.290 nan 0.000 0.573 52 K N 0.557 120.943 120.400 -0.024 0.000 2.227 52 K HA 0.583 4.902 4.320 -0.002 0.000 0.280 52 K C -0.175 176.330 176.600 -0.158 0.000 1.041 52 K CA -0.608 55.639 56.287 -0.068 0.000 0.905 52 K CB 2.113 34.565 32.500 -0.080 0.000 1.068 52 K HN 0.467 nan 8.250 nan 0.000 0.470 53 L N 6.416 127.477 121.223 -0.271 0.000 2.462 53 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 53 L C -1.400 175.199 176.870 -0.451 0.000 1.166 53 L CA -0.854 53.663 54.840 -0.538 0.000 0.880 53 L CB 0.614 42.111 42.059 -0.936 0.000 1.142 53 L HN 0.586 nan 8.230 nan 0.000 0.473 54 P HA -0.049 nan 4.420 nan 0.000 0.225 54 P C -0.063 177.064 177.300 -0.287 0.000 1.156 54 P CA 0.668 63.548 63.100 -0.366 0.000 0.787 54 P CB -0.006 31.470 31.700 -0.374 0.000 0.802 55 V N -4.365 115.218 119.914 -0.553 0.000 2.881 55 V HA 0.623 4.742 4.120 -0.002 0.000 0.316 55 V C -2.945 172.766 176.094 -0.638 0.000 1.070 55 V CA -3.360 58.589 62.300 -0.586 0.000 0.976 55 V CB 0.886 32.393 31.823 -0.527 0.000 1.038 55 V HN -0.275 nan 8.190 nan 0.000 0.446 56 P HA 0.192 nan 4.420 nan 0.000 0.271 56 P C -0.160 177.057 177.300 -0.139 0.000 1.216 56 P CA 0.136 63.000 63.100 -0.394 0.000 0.776 56 P CB 0.445 31.950 31.700 -0.325 0.000 0.881 57 W N 3.867 125.138 121.300 -0.049 0.000 2.338 57 W HA -0.126 4.533 4.660 -0.002 0.000 0.304 57 W C -0.685 175.861 176.519 0.044 0.000 1.212 57 W CA 1.172 58.528 57.345 0.018 0.000 1.264 57 W CB -2.140 27.409 29.460 0.148 0.000 1.142 57 W HN 0.563 nan 8.180 nan 0.000 0.512 58 P HA -0.183 nan 4.420 nan 0.000 0.221 58 P C 1.574 179.040 177.300 0.278 0.000 1.145 58 P CA 2.514 65.818 63.100 0.339 0.000 0.795 58 P CB -0.467 31.443 31.700 0.349 0.000 0.775 59 T N -3.705 110.917 114.554 0.114 0.000 3.035 59 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 59 T C 1.391 176.287 174.700 0.328 0.000 1.109 59 T CA 0.854 63.035 62.100 0.135 0.000 1.119 59 T CB -0.896 67.964 68.868 -0.012 0.000 0.900 59 T HN 0.088 nan 8.240 nan 0.000 0.503 60 L N 0.346 121.713 121.223 0.240 0.000 2.640 60 L HA 0.288 4.627 4.340 -0.002 0.000 0.230 60 L C 2.342 179.286 176.870 0.123 0.000 1.123 60 L CA -0.182 54.779 54.840 0.201 0.000 0.900 60 L CB 0.005 42.129 42.059 0.108 0.000 1.146 60 L HN 0.088 nan 8.230 nan 0.000 0.484 61 V N 0.599 120.575 119.914 0.102 0.000 2.282 61 V HA -0.320 3.799 4.120 -0.002 0.000 0.249 61 V C 2.734 178.844 176.094 0.027 0.000 1.057 61 V CA 2.780 65.034 62.300 -0.077 0.000 1.032 61 V CB -0.969 30.550 31.823 -0.507 0.000 0.645 61 V HN 0.674 nan 8.190 nan 0.000 0.447 62 T N -3.537 111.150 114.554 0.222 0.000 2.995 62 T HA -0.133 4.216 4.350 -0.002 0.000 0.269 62 T C 1.663 176.525 174.700 0.271 0.000 1.091 62 T CA 1.640 63.929 62.100 0.316 0.000 1.128 62 T CB -0.361 68.855 68.868 0.578 0.000 0.891 62 T HN 0.486 nan 8.240 nan 0.000 0.492 63 T N 1.808 116.494 114.554 0.218 0.000 2.814 63 T HA 0.318 4.667 4.350 -0.002 0.000 0.254 63 T C 0.996 175.765 174.700 0.115 0.000 1.037 63 T CA 0.188 62.392 62.100 0.174 0.000 1.143 63 T CB -0.281 68.676 68.868 0.147 0.000 0.866 63 T HN 0.275 nan 8.240 nan 0.000 0.431 69 Q N 0.092 119.838 119.800 -0.090 0.000 2.557 69 Q HA -0.111 4.228 4.340 -0.002 0.000 0.217 69 Q C 1.818 177.346 176.000 -0.788 0.000 0.978 69 Q CA 1.293 56.790 55.803 -0.510 0.000 0.950 69 Q CB -0.208 28.012 28.738 -0.863 0.000 0.991 69 Q HN 1.033 nan 8.270 nan 0.000 0.533 70 C N -2.091 116.951 119.300 -0.430 0.000 2.562 70 C HA 0.162 4.621 4.460 -0.002 0.000 0.266 70 C C 1.296 175.787 174.990 -0.832 0.000 1.382 70 C CA -0.560 58.158 59.018 -0.501 0.000 1.742 70 C CB -1.159 26.372 27.740 -0.349 0.000 1.812 70 C HN 0.242 nan 8.230 nan 0.000 0.559 71 F N 1.878 121.677 119.950 -0.253 0.000 2.693 71 F HA 0.276 4.802 4.527 -0.001 0.000 0.303 71 F C 1.473 177.207 175.800 -0.109 0.000 1.097 71 F CA -0.229 57.683 58.000 -0.146 0.000 1.330 71 F CB -0.440 38.543 39.000 -0.028 0.000 1.067 71 F HN 0.030 nan 8.300 nan 0.000 0.565 72 S N 0.752 116.449 115.700 -0.005 0.000 2.579 72 S HA 0.134 4.603 4.470 -0.002 0.000 0.275 72 S C 0.515 175.167 174.600 0.086 0.000 1.345 72 S CA -0.542 57.669 58.200 0.019 0.000 1.031 72 S CB 0.636 63.838 63.200 0.003 0.000 0.892 72 S HN 0.253 nan 8.310 nan 0.000 0.529 73 R N 1.612 122.125 120.500 0.022 0.000 2.202 73 R HA 0.222 4.561 4.340 -0.002 0.000 0.334 73 R C -1.701 174.570 176.300 -0.048 0.000 1.036 73 R CA -0.185 55.935 56.100 0.033 0.000 0.878 73 R CB 0.192 30.514 30.300 0.037 0.000 1.067 73 R HN 0.591 nan 8.270 nan 0.000 0.457 74 Y N 5.948 126.209 120.300 -0.065 0.000 2.331 74 Y HA 0.321 4.871 4.550 -0.001 0.000 0.338 74 Y C -1.793 174.049 175.900 -0.096 0.000 0.976 74 Y CA -2.249 55.791 58.100 -0.100 0.000 1.137 74 Y CB 1.671 40.072 38.460 -0.099 0.000 1.172 74 Y HN 0.599 nan 8.280 nan 0.000 0.478 75 P HA -0.014 nan 4.420 nan 0.000 0.268 75 P C 0.150 177.453 177.300 0.004 0.000 1.208 75 P CA 0.310 63.399 63.100 -0.018 0.000 0.777 75 P CB 0.852 32.507 31.700 -0.075 0.000 0.875 76 D N 0.083 120.538 120.400 0.091 0.000 2.190 76 D HA -0.232 4.407 4.640 -0.002 0.000 0.200 76 D C 1.558 177.917 176.300 0.098 0.000 0.992 76 D CA 1.231 55.286 54.000 0.092 0.000 0.854 76 D CB -0.136 40.730 40.800 0.110 0.000 0.936 76 D HN 0.602 nan 8.370 nan 0.000 0.462 77 H N -1.117 117.951 119.070 -0.004 0.000 2.548 77 H HA 0.141 4.696 4.556 -0.002 0.000 0.268 77 H C 1.366 176.713 175.328 0.030 0.000 0.975 77 H CA 0.451 56.496 56.048 -0.004 0.000 1.195 77 H CB -0.174 29.552 29.762 -0.060 0.000 1.397 77 H HN 0.239 nan 8.280 nan 0.000 0.572 78 M N 0.505 119.883 119.600 -0.371 0.000 2.356 78 M HA 0.137 4.616 4.480 -0.002 0.000 0.262 78 M C 1.274 177.608 176.300 0.056 0.000 1.097 78 M CA -0.018 55.182 55.300 -0.166 0.000 0.991 78 M CB 0.530 32.903 32.600 -0.378 0.000 1.450 78 M HN 0.060 nan 8.290 nan 0.000 0.495 79 K N 0.433 120.830 120.400 -0.005 0.000 2.280 79 K HA -0.061 4.258 4.320 -0.002 0.000 0.202 79 K C 1.522 178.033 176.600 -0.149 0.000 1.047 79 K CA 0.859 57.109 56.287 -0.061 0.000 0.942 79 K CB 0.032 32.509 32.500 -0.037 0.000 0.739 79 K HN 0.313 nan 8.250 nan 0.000 0.457 80 R N -0.047 120.357 120.500 -0.160 0.000 2.323 80 R HA -0.031 4.308 4.340 -0.002 0.000 0.198 80 R C 0.440 176.508 176.300 -0.387 0.000 0.988 80 R CA 0.644 56.587 56.100 -0.262 0.000 1.041 80 R CB -0.006 30.124 30.300 -0.284 0.000 0.926 80 R HN 0.370 nan 8.270 nan 0.000 0.476 81 H N -1.317 117.651 119.070 -0.170 0.000 2.592 81 H HA 0.098 4.653 4.556 -0.001 0.000 0.279 81 H C -0.443 174.707 175.328 -0.296 0.000 1.089 81 H CA -0.297 55.650 56.048 -0.167 0.000 1.150 81 H CB 0.524 30.177 29.762 -0.181 0.000 1.575 81 H HN -0.075 nan 8.280 nan 0.000 0.547 82 D N 0.581 120.729 120.400 -0.420 0.000 2.453 82 D HA -0.055 4.584 4.640 -0.002 0.000 0.223 82 D C 0.767 176.916 176.300 -0.252 0.000 1.183 82 D CA -0.233 53.379 54.000 -0.647 0.000 0.933 82 D CB -0.167 40.167 40.800 -0.778 0.000 1.038 82 D HN 0.241 nan 8.370 nan 0.000 0.513 83 F N 3.801 123.552 119.950 -0.332 0.000 2.084 83 F HA -0.165 4.361 4.527 -0.001 0.000 0.296 83 F C 1.392 176.993 175.800 -0.332 0.000 1.111 83 F CA 1.391 59.172 58.000 -0.366 0.000 1.224 83 F CB -0.332 38.355 39.000 -0.521 0.000 0.991 83 F HN 0.221 nan 8.300 nan 0.000 0.471 84 F N 1.213 121.035 119.950 -0.213 0.000 2.063 84 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 84 F C 2.432 178.134 175.800 -0.164 0.000 1.109 84 F CA 2.146 60.008 58.000 -0.230 0.000 1.212 84 F CB -1.217 37.749 39.000 -0.057 0.000 0.973 84 F HN -0.087 nan 8.300 nan 0.000 0.480 85 K N 0.137 120.510 120.400 -0.045 0.000 2.155 85 K HA -0.101 4.218 4.320 -0.002 0.000 0.203 85 K C 2.263 178.846 176.600 -0.030 0.000 1.052 85 K CA 1.373 57.623 56.287 -0.062 0.000 0.948 85 K CB -0.366 32.023 32.500 -0.185 0.000 0.728 85 K HN 0.358 nan 8.250 nan 0.000 0.448 86 S N 0.649 116.262 115.700 -0.144 0.000 2.447 86 S HA -0.042 4.427 4.470 -0.002 0.000 0.233 86 S C 2.047 176.563 174.600 -0.139 0.000 1.006 86 S CA 0.817 58.934 58.200 -0.137 0.000 0.957 86 S CB -0.012 63.093 63.200 -0.158 0.000 0.773 86 S HN 0.250 nan 8.310 nan 0.000 0.507 87 A N 1.051 123.744 122.820 -0.211 0.000 2.208 87 A HA 0.414 4.733 4.320 -0.002 0.000 0.209 87 A C 0.961 178.547 177.584 0.003 0.000 1.161 87 A CA 0.090 52.041 52.037 -0.144 0.000 0.782 87 A CB -0.339 18.519 19.000 -0.237 0.000 0.816 87 A HN 0.472 nan 8.150 nan 0.000 0.477 88 M N 0.236 119.876 119.600 0.066 0.000 2.255 88 M HA 0.209 4.688 4.480 -0.002 0.000 0.336 88 M C -1.596 174.731 176.300 0.046 0.000 1.135 88 M CA -2.445 52.943 55.300 0.148 0.000 1.145 88 M CB 0.180 32.981 32.600 0.335 0.000 1.473 88 M HN -0.005 nan 8.290 nan 0.000 0.462 89 P HA 0.017 nan 4.420 nan 0.000 0.240 89 P C 0.454 177.826 177.300 0.121 0.000 1.190 89 P CA 0.817 63.980 63.100 0.105 0.000 0.781 89 P CB 0.325 31.988 31.700 -0.062 0.000 0.931 90 E N 0.576 120.808 120.200 0.053 0.000 2.118 90 E HA 0.083 4.432 4.350 -0.002 0.000 0.195 90 E C 1.404 178.016 176.600 0.021 0.000 0.992 90 E CA 1.492 57.913 56.400 0.036 0.000 0.804 90 E CB -0.735 28.979 29.700 0.023 0.000 0.741 90 E HN 0.370 nan 8.360 nan 0.000 0.458 91 G N -0.845 107.962 108.800 0.011 0.000 2.526 91 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.250 91 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.250 91 G C -1.197 173.706 174.900 0.006 0.000 1.289 91 G CA -0.550 44.493 45.100 -0.095 0.000 0.947 91 G HN 0.329 nan 8.290 nan 0.000 0.517 92 Y N -3.353 116.982 120.300 0.059 0.000 2.624 92 Y HA 0.746 5.294 4.550 -0.002 0.000 0.334 92 Y C -0.317 175.659 175.900 0.126 0.000 1.155 92 Y CA -1.426 56.731 58.100 0.095 0.000 1.046 92 Y CB 0.687 39.212 38.460 0.107 0.000 1.316 92 Y HN 0.937 nan 8.280 nan 0.000 0.457 93 V N 2.329 122.485 119.914 0.403 0.000 2.532 93 V HA 0.535 4.654 4.120 -0.002 0.000 0.295 93 V C -0.589 175.727 176.094 0.370 0.000 1.041 93 V CA -0.687 61.789 62.300 0.293 0.000 0.926 93 V CB 1.469 33.401 31.823 0.182 0.000 0.992 93 V HN 0.837 nan 8.190 nan 0.000 0.457 94 Q N 2.565 122.556 119.800 0.319 0.000 2.310 94 Q HA 0.517 4.856 4.340 -0.002 0.000 0.270 94 Q C -1.161 174.958 176.000 0.200 0.000 1.025 94 Q CA -0.498 55.480 55.803 0.292 0.000 0.772 94 Q CB 1.970 30.939 28.738 0.385 0.000 1.253 94 Q HN 0.854 nan 8.270 nan 0.000 0.450 95 E N 3.044 123.340 120.200 0.161 0.000 2.277 95 E HA 0.637 4.986 4.350 -0.002 0.000 0.266 95 E C -1.032 175.643 176.600 0.124 0.000 0.901 95 E CA -0.955 55.520 56.400 0.125 0.000 0.782 95 E CB 2.429 32.188 29.700 0.098 0.000 1.228 95 E HN 0.424 nan 8.360 nan 0.000 0.424 96 R N 0.456 121.015 120.500 0.099 0.000 2.707 96 R HA 0.472 4.811 4.340 -0.002 0.000 0.272 96 R C -1.349 174.963 176.300 0.020 0.000 1.011 96 R CA -0.755 55.395 56.100 0.083 0.000 0.893 96 R CB 2.558 32.913 30.300 0.092 0.000 1.233 96 R HN 0.416 nan 8.270 nan 0.000 0.464 97 T N 2.734 117.277 114.554 -0.018 0.000 2.847 97 T HA 0.489 4.838 4.350 -0.002 0.000 0.291 97 T C -0.221 174.286 174.700 -0.323 0.000 0.998 97 T CA -0.496 61.485 62.100 -0.199 0.000 0.967 97 T CB 0.822 69.541 68.868 -0.248 0.000 0.954 97 T HN 0.299 nan 8.240 nan 0.000 0.441 98 I N 3.692 123.988 120.570 -0.457 0.000 2.355 98 I HA 0.417 4.586 4.170 -0.002 0.000 0.288 98 I C -0.875 174.828 176.117 -0.691 0.000 0.999 98 I CA -0.786 60.139 61.300 -0.624 0.000 1.163 98 I CB 0.992 38.560 38.000 -0.720 0.000 1.316 98 I HN 0.528 nan 8.210 nan 0.000 0.454 99 F N 6.076 125.836 119.950 -0.316 0.000 2.361 99 F HA 0.404 4.930 4.527 -0.002 0.000 0.364 99 F C -0.110 175.515 175.800 -0.290 0.000 1.120 99 F CA -0.467 57.410 58.000 -0.205 0.000 1.102 99 F CB 0.550 39.513 39.000 -0.062 0.000 1.183 99 F HN 0.224 nan 8.300 nan 0.000 0.476 100 F N 3.164 123.119 119.950 0.010 0.000 2.424 100 F HA 0.241 4.767 4.527 -0.002 0.000 0.356 100 F C 0.813 176.633 175.800 0.034 0.000 1.110 100 F CA -0.825 57.178 58.000 0.006 0.000 1.161 100 F CB 0.769 39.757 39.000 -0.020 0.000 1.115 100 F HN 0.321 nan 8.300 nan 0.000 0.507 101 K N 4.079 124.593 120.400 0.190 0.000 2.466 101 K HA -0.098 4.221 4.320 -0.002 0.000 0.278 101 K C -0.123 176.544 176.600 0.111 0.000 1.048 101 K CA 0.689 57.047 56.287 0.119 0.000 1.088 101 K CB 0.102 32.654 32.500 0.087 0.000 0.884 101 K HN 0.728 nan 8.250 nan 0.000 0.478 102 D N 1.898 122.341 120.400 0.071 0.000 3.068 102 D HA -0.187 4.452 4.640 -0.002 0.000 0.218 102 D C -0.442 175.886 176.300 0.045 0.000 1.145 102 D CA 1.272 55.301 54.000 0.049 0.000 0.896 102 D CB -0.520 40.309 40.800 0.048 0.000 1.105 102 D HN 0.667 nan 8.370 nan 0.000 0.423 103 D N -2.174 118.252 120.400 0.044 0.000 2.921 103 D HA 0.535 5.174 4.640 -0.002 0.000 0.329 103 D C 0.992 177.178 176.300 -0.191 0.000 1.293 103 D CA 0.248 54.234 54.000 -0.024 0.000 0.964 103 D CB 0.528 41.360 40.800 0.054 0.000 1.435 103 D HN 0.001 nan 8.370 nan 0.000 0.548 104 G N -0.618 107.786 108.800 -0.661 0.000 2.418 104 G HA2 0.405 4.364 3.960 -0.002 0.000 0.276 104 G HA3 0.405 4.364 3.960 -0.002 0.000 0.276 104 G C -0.330 174.178 174.900 -0.653 0.000 1.442 104 G CA 0.257 44.647 45.100 -1.183 0.000 1.066 104 G HN 0.748 nan 8.290 nan 0.000 0.553 105 N N -4.058 114.309 118.700 -0.556 0.000 2.859 105 N HA 0.380 5.119 4.740 -0.002 0.000 0.250 105 N C -2.009 173.641 175.510 0.234 0.000 1.341 105 N CA -0.831 52.148 53.050 -0.118 0.000 0.881 105 N CB 1.166 39.470 38.487 -0.305 0.000 1.516 105 N HN 0.342 nan 8.380 nan 0.000 0.503 106 Y N 0.079 120.426 120.300 0.077 0.000 2.409 106 Y HA 0.564 5.113 4.550 -0.002 0.000 0.339 106 Y C -0.156 175.714 175.900 -0.049 0.000 1.033 106 Y CA -1.047 57.113 58.100 0.100 0.000 1.094 106 Y CB 1.849 40.400 38.460 0.150 0.000 1.210 106 Y HN 0.469 nan 8.280 nan 0.000 0.456 107 K N 1.566 122.042 120.400 0.126 0.000 2.323 107 K HA 0.628 4.947 4.320 -0.002 0.000 0.259 107 K C -0.672 175.952 176.600 0.039 0.000 0.947 107 K CA -0.680 55.629 56.287 0.037 0.000 0.819 107 K CB 1.847 34.355 32.500 0.013 0.000 1.109 107 K HN 0.750 nan 8.250 nan 0.000 0.429 108 T N 0.016 114.597 114.554 0.044 0.000 2.912 108 T HA 0.531 4.880 4.350 -0.002 0.000 0.299 108 T C -0.851 173.883 174.700 0.056 0.000 1.052 108 T CA -1.001 61.124 62.100 0.042 0.000 0.996 108 T CB 1.747 70.654 68.868 0.065 0.000 1.070 108 T HN 0.542 nan 8.240 nan 0.000 0.465 109 R N 1.226 121.755 120.500 0.047 0.000 2.628 109 R HA 0.775 5.114 4.340 -0.002 0.000 0.288 109 R C -1.536 174.805 176.300 0.068 0.000 0.980 109 R CA -0.662 55.476 56.100 0.064 0.000 0.891 109 R CB 1.869 32.197 30.300 0.048 0.000 1.188 109 R HN 1.056 nan 8.270 nan 0.000 0.450 110 A N 3.141 126.020 122.820 0.098 0.000 2.539 110 A HA 0.512 4.831 4.320 -0.002 0.000 0.296 110 A C -1.503 176.142 177.584 0.102 0.000 1.073 110 A CA -0.742 51.352 52.037 0.094 0.000 0.700 110 A CB 1.957 21.025 19.000 0.114 0.000 1.296 110 A HN 0.746 nan 8.150 nan 0.000 0.405 111 E N 0.380 120.615 120.200 0.058 0.000 2.176 111 E HA 0.537 4.886 4.350 -0.002 0.000 0.267 111 E C -1.469 175.102 176.600 -0.048 0.000 0.893 111 E CA -0.597 55.816 56.400 0.022 0.000 0.761 111 E CB 2.289 31.998 29.700 0.015 0.000 1.133 111 E HN 0.349 nan 8.360 nan 0.000 0.409 112 V N 4.525 124.329 119.914 -0.183 0.000 2.378 112 V HA 0.467 4.586 4.120 -0.002 0.000 0.288 112 V C -0.379 175.485 176.094 -0.383 0.000 1.016 112 V CA -0.516 61.599 62.300 -0.308 0.000 0.840 112 V CB 0.972 32.494 31.823 -0.500 0.000 0.994 112 V HN 0.695 nan 8.190 nan 0.000 0.431 113 K N 3.310 123.566 120.400 -0.239 0.000 2.617 113 K HA 0.605 4.924 4.320 -0.002 0.000 0.293 113 K C -1.533 174.959 176.600 -0.181 0.000 1.034 113 K CA -0.962 55.228 56.287 -0.162 0.000 0.884 113 K CB 1.200 33.662 32.500 -0.065 0.000 1.541 113 K HN 0.154 nan 8.250 nan 0.000 0.409 114 F N 1.491 121.401 119.950 -0.067 0.000 2.420 114 F HA 0.258 4.785 4.527 -0.000 0.000 0.352 114 F C -0.020 175.754 175.800 -0.044 0.000 1.108 114 F CA 0.206 58.169 58.000 -0.061 0.000 1.162 114 F CB 1.402 40.351 39.000 -0.085 0.000 1.118 114 F HN 0.423 nan 8.300 nan 0.000 0.510 115 E N 2.952 123.209 120.200 0.096 0.000 2.489 115 E HA 0.428 4.777 4.350 -0.002 0.000 0.232 115 E C 0.587 177.235 176.600 0.080 0.000 0.990 115 E CA -0.103 56.336 56.400 0.064 0.000 0.768 115 E CB 0.908 30.619 29.700 0.017 0.000 1.270 115 E HN 0.899 nan 8.360 nan 0.000 0.423 116 G N 3.873 112.728 108.800 0.091 0.000 2.652 116 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.278 116 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.278 116 G C 0.390 175.360 174.900 0.116 0.000 1.263 116 G CA 0.369 45.510 45.100 0.068 0.000 0.966 116 G HN 0.618 nan 8.290 nan 0.000 0.544 117 D N 0.313 120.783 120.400 0.117 0.000 2.513 117 D HA 0.363 5.002 4.640 -0.002 0.000 0.222 117 D C 0.674 177.091 176.300 0.195 0.000 1.210 117 D CA 0.940 55.041 54.000 0.167 0.000 0.825 117 D CB 0.075 40.916 40.800 0.069 0.000 1.037 117 D HN 0.536 nan 8.370 nan 0.000 0.506 118 T N 1.328 115.949 114.554 0.113 0.000 2.895 118 T HA 0.359 4.708 4.350 -0.002 0.000 0.283 118 T C -0.528 174.070 174.700 -0.169 0.000 1.014 118 T CA -0.775 61.325 62.100 -0.000 0.000 1.037 118 T CB 1.950 70.814 68.868 -0.007 0.000 1.006 118 T HN 0.048 nan 8.240 nan 0.000 0.468 119 L N 5.262 126.316 121.223 -0.281 0.000 2.264 119 L HA 0.648 4.987 4.340 -0.002 0.000 0.289 119 L C -0.349 176.410 176.870 -0.186 0.000 1.044 119 L CA -0.576 53.973 54.840 -0.485 0.000 0.807 119 L CB 0.471 42.271 42.059 -0.432 0.000 1.192 119 L HN 0.567 nan 8.230 nan 0.000 0.425 120 V N 3.130 122.945 119.914 -0.164 0.000 2.881 120 V HA 0.683 4.802 4.120 -0.002 0.000 0.316 120 V C -0.566 175.497 176.094 -0.051 0.000 1.070 120 V CA -0.841 61.420 62.300 -0.065 0.000 0.976 120 V CB 1.944 33.742 31.823 -0.042 0.000 1.038 120 V HN 0.898 nan 8.190 nan 0.000 0.446 121 N N 2.066 120.771 118.700 0.008 0.000 2.577 121 N HA 0.406 5.145 4.740 -0.002 0.000 0.275 121 N C -0.916 174.624 175.510 0.050 0.000 1.091 121 N CA -0.415 52.655 53.050 0.034 0.000 0.843 121 N CB 1.452 39.992 38.487 0.087 0.000 1.295 121 N HN 0.825 nan 8.380 nan 0.000 0.530 122 R N 3.092 123.611 120.500 0.032 0.000 2.229 122 R HA 0.570 4.909 4.340 -0.002 0.000 0.328 122 R C -0.402 175.920 176.300 0.037 0.000 1.009 122 R CA -0.352 55.768 56.100 0.032 0.000 0.864 122 R CB 0.834 31.144 30.300 0.017 0.000 1.085 122 R HN 0.524 nan 8.270 nan 0.000 0.453 123 I N 1.027 121.618 120.570 0.035 0.000 2.689 123 I HA 0.396 4.565 4.170 -0.002 0.000 0.299 123 I C -0.480 175.632 176.117 -0.009 0.000 1.059 123 I CA -0.848 60.469 61.300 0.028 0.000 1.055 123 I CB 2.436 40.462 38.000 0.043 0.000 1.243 123 I HN 0.454 nan 8.210 nan 0.000 0.425 124 E N 4.702 124.892 120.200 -0.016 0.000 2.234 124 E HA 0.717 5.066 4.350 -0.002 0.000 0.266 124 E C -1.786 174.776 176.600 -0.063 0.000 0.877 124 E CA -0.682 55.687 56.400 -0.052 0.000 0.758 124 E CB 2.543 32.224 29.700 -0.031 0.000 1.170 124 E HN 0.556 nan 8.360 nan 0.000 0.415 125 L N 3.651 124.800 121.223 -0.124 0.000 2.436 125 L HA 0.601 4.940 4.340 -0.002 0.000 0.268 125 L C -1.666 175.113 176.870 -0.151 0.000 0.974 125 L CA -0.568 54.188 54.840 -0.140 0.000 0.826 125 L CB 1.431 43.367 42.059 -0.206 0.000 1.291 125 L HN 0.429 nan 8.230 nan 0.000 0.406 126 K N 3.041 123.393 120.400 -0.079 0.000 2.426 126 K HA 0.726 5.045 4.320 -0.002 0.000 0.254 126 K C -0.803 175.842 176.600 0.075 0.000 0.936 126 K CA -0.585 55.687 56.287 -0.025 0.000 0.801 126 K CB 2.007 34.505 32.500 -0.003 0.000 1.139 126 K HN 0.779 nan 8.250 nan 0.000 0.424 127 G N 4.874 113.772 108.800 0.164 0.000 2.470 127 G HA2 0.596 4.555 3.960 -0.002 0.000 0.320 127 G HA3 0.596 4.555 3.960 -0.002 0.000 0.320 127 G C -0.709 174.451 174.900 0.432 0.000 1.245 127 G CA -0.652 44.751 45.100 0.505 0.000 0.935 127 G HN 0.610 nan 8.290 nan 0.000 0.476 128 I N -0.521 120.236 120.570 0.311 0.000 2.730 128 I HA 0.640 4.809 4.170 -0.002 0.000 0.298 128 I C -0.785 175.285 176.117 -0.079 0.000 1.089 128 I CA -0.822 60.558 61.300 0.134 0.000 1.041 128 I CB 2.562 40.598 38.000 0.059 0.000 1.235 128 I HN 0.481 nan 8.210 nan 0.000 0.423 129 D N 1.841 122.222 120.400 -0.033 0.000 3.091 129 D HA -0.183 4.456 4.640 -0.002 0.000 0.216 129 D C -0.638 175.548 176.300 -0.190 0.000 1.129 129 D CA 0.982 54.918 54.000 -0.107 0.000 0.913 129 D CB -1.692 39.029 40.800 -0.132 0.000 1.101 129 D HN 0.518 nan 8.370 nan 0.000 0.426 130 F N 1.211 121.192 119.950 0.052 0.000 2.443 130 F HA 0.205 4.731 4.527 -0.002 0.000 0.353 130 F C 1.705 177.522 175.800 0.029 0.000 1.101 130 F CA -0.065 57.953 58.000 0.030 0.000 1.226 130 F CB 0.645 39.659 39.000 0.024 0.000 1.140 130 F HN -0.406 nan 8.300 nan 0.000 0.557 131 K N 1.954 122.454 120.400 0.166 0.000 2.401 131 K HA -0.016 4.303 4.320 -0.002 0.000 0.278 131 K C 0.817 177.491 176.600 0.123 0.000 1.018 131 K CA -0.136 56.216 56.287 0.108 0.000 0.981 131 K CB 0.749 33.293 32.500 0.074 0.000 0.933 131 K HN 0.540 nan 8.250 nan 0.000 0.477 132 E N 1.317 121.574 120.200 0.095 0.000 2.274 132 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 132 E C -0.188 176.450 176.600 0.064 0.000 0.996 132 E CA 1.264 57.715 56.400 0.086 0.000 0.840 132 E CB 0.137 29.880 29.700 0.072 0.000 0.772 132 E HN 0.431 nan 8.360 nan 0.000 0.491 133 D N -0.506 119.928 120.400 0.056 0.000 2.957 133 D HA 0.269 4.908 4.640 -0.002 0.000 0.352 133 D C -0.214 176.112 176.300 0.045 0.000 1.352 133 D CA 0.034 54.060 54.000 0.044 0.000 0.831 133 D CB 0.272 41.093 40.800 0.034 0.000 1.147 133 D HN 0.154 nan 8.370 nan 0.000 0.467 134 G N -0.581 108.251 108.800 0.054 0.000 2.568 134 G HA2 0.077 4.036 3.960 -0.002 0.000 0.293 134 G HA3 0.077 4.036 3.960 -0.002 0.000 0.293 134 G C 1.075 175.994 174.900 0.031 0.000 1.347 134 G CA -0.415 44.714 45.100 0.050 0.000 1.039 134 G HN 0.097 nan 8.290 nan 0.000 0.523 135 N N -0.852 117.859 118.700 0.019 0.000 2.270 135 N HA -0.070 4.669 4.740 -0.002 0.000 0.181 135 N C 2.091 177.558 175.510 -0.071 0.000 1.016 135 N CA 0.742 53.790 53.050 -0.004 0.000 0.870 135 N CB 0.126 38.620 38.487 0.012 0.000 0.979 135 N HN 0.342 nan 8.380 nan 0.000 0.431 136 I N 1.212 121.712 120.570 -0.116 0.000 2.185 136 I HA -0.116 4.053 4.170 -0.002 0.000 0.235 136 I C 2.253 178.223 176.117 -0.245 0.000 1.069 136 I CA 0.659 61.798 61.300 -0.269 0.000 1.354 136 I CB -0.397 37.354 38.000 -0.415 0.000 1.093 136 I HN -0.052 nan 8.210 nan 0.000 0.411 137 L N 0.390 121.544 121.223 -0.115 0.000 2.265 137 L HA -0.098 4.241 4.340 -0.002 0.000 0.215 137 L C 2.232 179.172 176.870 0.116 0.000 1.117 137 L CA 1.164 55.991 54.840 -0.022 0.000 0.782 137 L CB -0.901 41.182 42.059 0.040 0.000 0.914 137 L HN 0.426 nan 8.230 nan 0.000 0.441 138 G N -2.789 106.054 108.800 0.072 0.000 2.813 138 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.209 138 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.209 138 G C 0.410 175.406 174.900 0.158 0.000 1.150 138 G CA -0.228 44.927 45.100 0.091 0.000 0.785 138 G HN 0.605 nan 8.290 nan 0.000 0.535 139 H N -0.575 118.449 119.070 -0.075 0.000 2.748 139 H HA -0.123 4.432 4.556 -0.002 0.000 0.322 139 H C 0.856 176.169 175.328 -0.025 0.000 1.208 139 H CA 1.014 57.023 56.048 -0.066 0.000 1.151 139 H CB -0.955 28.762 29.762 -0.076 0.000 1.505 139 H HN 0.456 nan 8.280 nan 0.000 0.429 140 K N 0.175 120.597 120.400 0.036 0.000 2.374 140 K HA 0.135 4.454 4.320 -0.002 0.000 0.196 140 K C 0.565 177.194 176.600 0.048 0.000 1.023 140 K CA -0.197 56.118 56.287 0.046 0.000 1.103 140 K CB 0.626 33.150 32.500 0.040 0.000 0.848 140 K HN 0.012 nan 8.250 nan 0.000 0.528 141 L N 1.871 123.112 121.223 0.030 0.000 2.452 141 L HA 0.042 4.381 4.340 -0.002 0.000 0.267 141 L C 0.487 177.422 176.870 0.108 0.000 1.188 141 L CA 0.615 55.495 54.840 0.067 0.000 0.821 141 L CB 0.405 42.489 42.059 0.041 0.000 1.102 141 L HN 0.038 nan 8.230 nan 0.000 0.470 142 E N 0.119 120.400 120.200 0.136 0.000 2.250 142 E HA 0.091 4.440 4.350 -0.002 0.000 0.269 142 E C -1.147 175.595 176.600 0.236 0.000 1.018 142 E CA -0.708 55.788 56.400 0.160 0.000 0.873 142 E CB 0.903 30.678 29.700 0.125 0.000 1.134 142 E HN 0.377 nan 8.360 nan 0.000 0.403 143 Y N 3.979 124.337 120.300 0.096 0.000 2.623 143 Y HA 0.082 4.631 4.550 -0.002 0.000 0.341 143 Y C -0.840 175.131 175.900 0.118 0.000 1.292 143 Y CA -0.275 57.890 58.100 0.108 0.000 1.840 143 Y CB -1.060 37.446 38.460 0.076 0.000 1.865 143 Y HN 0.443 nan 8.280 nan 0.000 0.440 144 N N 0.231 118.961 118.700 0.049 0.000 3.106 144 N HA 0.363 5.102 4.740 -0.002 0.000 0.253 144 N C -2.338 173.271 175.510 0.165 0.000 1.506 144 N CA -0.956 52.105 53.050 0.018 0.000 0.876 144 N CB 1.233 39.747 38.487 0.046 0.000 1.452 144 N HN 0.021 nan 8.380 nan 0.000 0.542 145 Y N -0.922 119.374 120.300 -0.006 0.000 2.588 145 Y HA 0.559 5.108 4.550 -0.002 0.000 0.343 145 Y C -1.062 174.837 175.900 -0.001 0.000 1.065 145 Y CA -0.749 57.386 58.100 0.058 0.000 1.038 145 Y CB 1.956 40.454 38.460 0.063 0.000 1.297 145 Y HN 0.635 nan 8.280 nan 0.000 0.467 146 N N 0.039 118.566 118.700 -0.289 0.000 2.563 146 N HA 0.492 5.231 4.740 -0.002 0.000 0.288 146 N C -1.240 173.959 175.510 -0.518 0.000 1.246 146 N CA -0.668 52.166 53.050 -0.361 0.000 0.946 146 N CB 1.564 39.792 38.487 -0.431 0.000 1.213 146 N HN 0.447 nan 8.380 nan 0.000 0.578 147 S N -0.723 114.673 115.700 -0.507 0.000 2.617 147 S HA 0.545 5.014 4.470 -0.002 0.000 0.283 147 S C -0.873 173.361 174.600 -0.610 0.000 1.189 147 S CA -0.428 57.551 58.200 -0.369 0.000 1.036 147 S CB 0.528 63.635 63.200 -0.155 0.000 1.014 147 S HN 0.491 nan 8.310 nan 0.000 0.522 148 H N 0.017 119.083 119.070 -0.007 0.000 3.008 148 H HA 0.437 4.992 4.556 -0.002 0.000 0.354 148 H C -1.121 174.174 175.328 -0.056 0.000 1.252 148 H CA -0.838 55.194 56.048 -0.027 0.000 1.117 148 H CB 1.262 31.006 29.762 -0.029 0.000 1.857 148 H HN 0.537 nan 8.280 nan 0.000 0.547 149 N N 0.211 118.965 118.700 0.090 0.000 2.354 149 N HA 0.427 5.166 4.740 -0.002 0.000 0.287 149 N C -1.444 174.005 175.510 -0.102 0.000 1.016 149 N CA -0.618 52.430 53.050 -0.003 0.000 0.871 149 N CB 2.493 40.978 38.487 -0.003 0.000 1.299 149 N HN 0.085 nan 8.380 nan 0.000 0.482 150 V N 3.432 123.184 119.914 -0.270 0.000 2.348 150 V HA 0.215 4.334 4.120 -0.002 0.000 0.270 150 V C -0.754 175.235 176.094 -0.174 0.000 1.037 150 V CA -0.379 61.717 62.300 -0.340 0.000 0.872 150 V CB -0.400 31.113 31.823 -0.517 0.000 1.002 150 V HN 0.577 nan 8.190 nan 0.000 0.464 151 Y N 5.305 125.623 120.300 0.029 0.000 2.313 151 Y HA 0.575 5.124 4.550 -0.002 0.000 0.332 151 Y C 0.358 176.238 175.900 -0.034 0.000 1.071 151 Y CA -0.290 57.820 58.100 0.018 0.000 1.169 151 Y CB 1.122 39.587 38.460 0.009 0.000 1.192 151 Y HN 0.439 nan 8.280 nan 0.000 0.487 152 I N 5.542 126.068 120.570 -0.074 0.000 2.569 152 I HA 0.542 4.711 4.170 -0.002 0.000 0.296 152 I C -0.577 175.444 176.117 -0.160 0.000 1.028 152 I CA -0.920 60.264 61.300 -0.193 0.000 1.082 152 I CB 1.739 39.429 38.000 -0.516 0.000 1.264 152 I HN 0.607 nan 8.210 nan 0.000 0.429 153 M N 4.313 123.858 119.600 -0.091 0.000 2.520 153 M HA 0.805 5.284 4.480 -0.002 0.000 0.283 153 M C -1.425 174.831 176.300 -0.072 0.000 1.237 153 M CA -0.724 54.552 55.300 -0.041 0.000 0.885 153 M CB 2.147 34.747 32.600 0.001 0.000 1.727 153 M HN 0.471 nan 8.290 nan 0.000 0.468 154 A N 1.300 124.095 122.820 -0.041 0.000 2.401 154 A HA 0.378 4.697 4.320 -0.002 0.000 0.259 154 A C -0.620 176.927 177.584 -0.062 0.000 1.103 154 A CA -0.086 51.908 52.037 -0.071 0.000 0.789 154 A CB 0.120 19.109 19.000 -0.019 0.000 1.035 154 A HN 0.818 nan 8.150 nan 0.000 0.491 155 D N 2.329 122.673 120.400 -0.093 0.000 2.485 155 D HA 0.200 4.839 4.640 -0.002 0.000 0.256 155 D C 0.723 176.996 176.300 -0.046 0.000 1.141 155 D CA -0.273 53.690 54.000 -0.061 0.000 0.942 155 D CB 0.341 41.096 40.800 -0.076 0.000 1.003 155 D HN 0.550 nan 8.370 nan 0.000 0.507 156 K N 1.069 121.456 120.400 -0.023 0.000 2.281 156 K HA -0.178 4.141 4.320 -0.002 0.000 0.203 156 K C 1.711 178.310 176.600 -0.002 0.000 1.046 156 K CA 0.816 57.098 56.287 -0.008 0.000 0.938 156 K CB 0.341 32.842 32.500 0.002 0.000 0.737 156 K HN 0.446 nan 8.250 nan 0.000 0.458 157 Q N 1.099 120.896 119.800 -0.004 0.000 2.020 157 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 157 Q C 1.292 177.295 176.000 0.005 0.000 0.974 157 Q CA 1.180 56.984 55.803 0.002 0.000 0.829 157 Q CB 0.312 29.052 28.738 0.002 0.000 0.894 157 Q HN 0.075 nan 8.270 nan 0.000 0.433 158 K N 0.813 121.213 120.400 -0.000 0.000 2.487 158 K HA -0.020 4.299 4.320 -0.002 0.000 0.192 158 K C 0.224 176.834 176.600 0.017 0.000 1.027 158 K CA 0.277 56.569 56.287 0.008 0.000 1.054 158 K CB -0.150 32.351 32.500 0.002 0.000 0.824 158 K HN 0.268 nan 8.250 nan 0.000 0.510 159 N N 0.557 119.263 118.700 0.010 0.000 2.727 159 N HA -0.172 4.567 4.740 -0.002 0.000 0.251 159 N C -0.333 175.201 175.510 0.040 0.000 1.040 159 N CA 0.977 54.046 53.050 0.032 0.000 0.712 159 N CB -0.942 37.580 38.487 0.057 0.000 0.912 159 N HN 0.463 nan 8.380 nan 0.000 0.545 160 G N -0.797 107.948 108.800 -0.093 0.000 2.793 160 G HA2 0.701 4.660 3.960 -0.002 0.000 0.248 160 G HA3 0.701 4.660 3.960 -0.002 0.000 0.248 160 G C -0.768 173.805 174.900 -0.545 0.000 1.198 160 G CA -0.275 44.612 45.100 -0.356 0.000 0.865 160 G HN 0.710 nan 8.290 nan 0.000 0.534 161 I N -2.542 117.611 120.570 -0.695 0.000 2.969 161 I HA 0.798 4.967 4.170 -0.002 0.000 0.307 161 I C -1.314 174.637 176.117 -0.278 0.000 1.149 161 I CA -1.171 59.829 61.300 -0.500 0.000 1.008 161 I CB 2.621 40.196 38.000 -0.709 0.000 1.232 161 I HN 0.291 nan 8.210 nan 0.000 0.435 162 K N 2.887 123.197 120.400 -0.149 0.000 2.259 162 K HA 0.833 5.152 4.320 -0.002 0.000 0.249 162 K C -1.479 175.120 176.600 -0.002 0.000 0.942 162 K CA -0.904 55.358 56.287 -0.042 0.000 0.816 162 K CB 2.936 35.435 32.500 -0.001 0.000 1.155 162 K HN 0.476 nan 8.250 nan 0.000 0.428 163 V N 1.787 121.742 119.914 0.068 0.000 2.888 163 V HA 0.409 4.528 4.120 -0.002 0.000 0.309 163 V C -0.919 175.264 176.094 0.148 0.000 1.114 163 V CA -0.998 61.378 62.300 0.128 0.000 0.940 163 V CB 2.035 33.968 31.823 0.183 0.000 1.021 163 V HN 0.884 nan 8.190 nan 0.000 0.426 164 N N 3.277 122.075 118.700 0.163 0.000 2.264 164 N HA 0.752 5.491 4.740 -0.002 0.000 0.288 164 N C -1.684 173.944 175.510 0.197 0.000 1.094 164 N CA -0.236 52.818 53.050 0.006 0.000 0.817 164 N CB 3.129 41.544 38.487 -0.120 0.000 1.604 164 N HN 0.668 nan 8.380 nan 0.000 0.473 165 F N -0.083 119.788 119.950 -0.131 0.000 2.799 165 F HA 0.497 5.023 4.527 -0.002 0.000 0.316 165 F C -1.858 173.857 175.800 -0.141 0.000 1.155 165 F CA -1.024 56.922 58.000 -0.090 0.000 0.916 165 F CB 1.105 40.064 39.000 -0.068 0.000 1.294 165 F HN 0.355 nan 8.300 nan 0.000 0.447 166 K N 1.004 121.445 120.400 0.067 0.000 2.375 166 K HA 0.755 5.074 4.320 -0.002 0.000 0.249 166 K C -1.474 175.071 176.600 -0.091 0.000 0.942 166 K CA -0.406 55.846 56.287 -0.058 0.000 0.806 166 K CB 2.317 34.798 32.500 -0.031 0.000 1.227 166 K HN 1.014 nan 8.250 nan 0.000 0.430 167 T N 0.445 114.877 114.554 -0.203 0.000 2.841 167 T HA 0.524 4.873 4.350 -0.002 0.000 0.283 167 T C -0.547 173.938 174.700 -0.359 0.000 1.000 167 T CA -1.007 60.778 62.100 -0.524 0.000 0.977 167 T CB 1.264 69.755 68.868 -0.629 0.000 0.979 167 T HN 0.584 nan 8.240 nan 0.000 0.446 168 R N 2.271 122.627 120.500 -0.241 0.000 2.294 168 R HA 0.432 4.771 4.340 -0.002 0.000 0.319 168 R C -0.482 175.588 176.300 -0.383 0.000 0.984 168 R CA -0.863 55.129 56.100 -0.179 0.000 0.861 168 R CB 0.821 31.102 30.300 -0.032 0.000 1.104 168 R HN 0.665 nan 8.270 nan 0.000 0.451 169 H N 2.152 121.251 119.070 0.049 0.000 2.539 169 H HA 0.222 4.777 4.556 -0.002 0.000 0.332 169 H C -0.366 174.989 175.328 0.044 0.000 1.031 169 H CA -0.939 55.130 56.048 0.035 0.000 1.206 169 H CB 1.346 31.167 29.762 0.100 0.000 1.446 169 H HN 0.414 nan 8.280 nan 0.000 0.496 170 N N 3.133 121.900 118.700 0.112 0.000 2.492 170 N HA 0.122 4.861 4.740 -0.002 0.000 0.262 170 N C 0.351 175.923 175.510 0.104 0.000 1.202 170 N CA 0.193 53.294 53.050 0.086 0.000 0.926 170 N CB 1.229 39.751 38.487 0.059 0.000 1.078 170 N HN 0.483 nan 8.380 nan 0.000 0.454 171 I N 0.910 121.529 120.570 0.083 0.000 2.648 171 I HA 0.132 4.301 4.170 -0.002 0.000 0.304 171 I C 1.623 177.777 176.117 0.063 0.000 1.009 171 I CA -0.677 60.668 61.300 0.076 0.000 1.114 171 I CB 1.574 39.615 38.000 0.069 0.000 1.293 171 I HN 0.433 nan 8.210 nan 0.000 0.449 172 E N 2.078 122.315 120.200 0.061 0.000 2.070 172 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 172 E C 1.112 177.738 176.600 0.043 0.000 1.004 172 E CA 1.955 58.387 56.400 0.053 0.000 0.805 172 E CB -0.099 29.631 29.700 0.051 0.000 0.744 172 E HN 0.753 nan 8.360 nan 0.000 0.451 173 D N -1.064 119.361 120.400 0.040 0.000 2.348 173 D HA -0.065 4.574 4.640 -0.002 0.000 0.216 173 D C 1.362 177.681 176.300 0.031 0.000 0.970 173 D CA 1.169 55.189 54.000 0.033 0.000 0.889 173 D CB 0.261 41.080 40.800 0.031 0.000 0.912 173 D HN 0.323 nan 8.370 nan 0.000 0.524 174 G N -0.437 108.384 108.800 0.035 0.000 2.253 174 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.209 174 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.209 174 G C 0.559 175.478 174.900 0.032 0.000 0.997 174 G CA 0.304 45.422 45.100 0.031 0.000 0.640 174 G HN 0.716 nan 8.290 nan 0.000 0.496 175 S N -0.716 115.006 115.700 0.036 0.000 2.625 175 S HA 0.787 5.256 4.470 -0.002 0.000 0.262 175 S C 0.079 174.708 174.600 0.048 0.000 1.223 175 S CA 0.018 58.241 58.200 0.038 0.000 0.993 175 S CB 2.017 65.241 63.200 0.039 0.000 1.051 175 S HN 1.088 nan 8.310 nan 0.000 0.562 176 V N 1.114 121.060 119.914 0.052 0.000 2.841 176 V HA 0.523 4.642 4.120 -0.002 0.000 0.310 176 V C -1.065 175.083 176.094 0.090 0.000 1.090 176 V CA -0.637 61.702 62.300 0.066 0.000 0.930 176 V CB 1.909 33.758 31.823 0.043 0.000 1.014 176 V HN 0.896 nan 8.190 nan 0.000 0.425 177 Q N 3.627 123.510 119.800 0.138 0.000 2.347 177 Q HA 0.569 4.908 4.340 -0.002 0.000 0.262 177 Q C -1.401 174.736 176.000 0.229 0.000 0.980 177 Q CA -0.291 55.629 55.803 0.195 0.000 0.867 177 Q CB 1.254 30.136 28.738 0.240 0.000 1.242 177 Q HN 0.510 nan 8.270 nan 0.000 0.453 178 L N 2.269 123.592 121.223 0.167 0.000 2.399 178 L HA 0.887 5.226 4.340 -0.002 0.000 0.265 178 L C -0.395 176.542 176.870 0.113 0.000 1.089 178 L CA -0.514 54.392 54.840 0.110 0.000 0.802 178 L CB 1.283 43.372 42.059 0.050 0.000 1.180 178 L HN 0.803 nan 8.230 nan 0.000 0.454 179 A N 1.057 123.873 122.820 -0.006 0.000 2.429 179 A HA 0.479 4.798 4.320 -0.002 0.000 0.289 179 A C -1.109 176.385 177.584 -0.151 0.000 1.043 179 A CA -0.630 51.258 52.037 -0.248 0.000 0.722 179 A CB 0.846 19.549 19.000 -0.495 0.000 1.243 179 A HN 0.582 nan 8.150 nan 0.000 0.415 180 D N 1.066 121.388 120.400 -0.129 0.000 2.256 180 D HA 0.470 5.109 4.640 -0.002 0.000 0.250 180 D C -0.838 175.328 176.300 -0.222 0.000 1.093 180 D CA 0.516 54.448 54.000 -0.114 0.000 0.882 180 D CB 0.635 41.456 40.800 0.036 0.000 1.185 180 D HN 0.564 nan 8.370 nan 0.000 0.437 181 H N 1.950 120.630 119.070 -0.651 0.000 2.489 181 H HA 0.349 4.904 4.556 -0.002 0.000 0.343 181 H C -0.906 174.013 175.328 -0.682 0.000 1.086 181 H CA -0.352 55.284 56.048 -0.687 0.000 1.198 181 H CB 0.805 29.793 29.762 -1.290 0.000 1.490 181 H HN 0.265 nan 8.280 nan 0.000 0.504 182 Y N 1.656 121.951 120.300 -0.009 0.000 2.331 182 Y HA 0.314 4.863 4.550 -0.002 0.000 0.334 182 Y C -0.125 175.807 175.900 0.052 0.000 0.960 182 Y CA -0.631 57.498 58.100 0.048 0.000 1.130 182 Y CB 1.773 40.289 38.460 0.093 0.000 1.164 182 Y HN 0.563 nan 8.280 nan 0.000 0.458 183 Q N 3.021 122.929 119.800 0.179 0.000 2.389 183 Q HA 0.627 4.966 4.340 -0.002 0.000 0.277 183 Q C -1.824 174.251 176.000 0.125 0.000 1.082 183 Q CA -1.010 54.891 55.803 0.165 0.000 0.810 183 Q CB 2.831 31.695 28.738 0.210 0.000 1.374 183 Q HN 0.728 nan 8.270 nan 0.000 0.422 184 Q N 2.075 121.936 119.800 0.101 0.000 2.389 184 Q HA 0.539 4.878 4.340 -0.002 0.000 0.277 184 Q C -1.968 174.059 176.000 0.045 0.000 1.082 184 Q CA -0.473 55.355 55.803 0.041 0.000 0.810 184 Q CB 2.181 30.944 28.738 0.042 0.000 1.374 184 Q HN 0.708 nan 8.270 nan 0.000 0.422 185 N N 0.607 119.281 118.700 -0.043 0.000 2.249 185 N HA 0.693 5.432 4.740 -0.002 0.000 0.296 185 N C -1.939 173.599 175.510 0.047 0.000 1.051 185 N CA -0.431 52.629 53.050 0.017 0.000 0.815 185 N CB 2.405 40.822 38.487 -0.116 0.000 1.487 185 N HN 0.659 nan 8.380 nan 0.000 0.475 186 T N -1.033 113.660 114.554 0.232 0.000 2.912 186 T HA 0.571 4.920 4.350 -0.002 0.000 0.299 186 T C -3.051 171.843 174.700 0.323 0.000 1.052 186 T CA -1.778 60.469 62.100 0.245 0.000 0.996 186 T CB 2.225 71.172 68.868 0.131 0.000 1.070 186 T HN 0.179 nan 8.240 nan 0.000 0.465 187 P HA 0.351 nan 4.420 nan 0.000 0.275 187 P C 0.383 177.765 177.300 0.137 0.000 1.228 187 P CA -0.507 62.710 63.100 0.195 0.000 0.786 187 P CB 1.285 33.060 31.700 0.125 0.000 0.927 188 I N 1.109 121.746 120.570 0.111 0.000 2.400 188 I HA 0.021 4.190 4.170 -0.002 0.000 0.248 188 I C 1.690 177.839 176.117 0.053 0.000 1.109 188 I CA 0.782 62.127 61.300 0.075 0.000 1.425 188 I CB -0.609 37.425 38.000 0.057 0.000 1.094 188 I HN 0.442 nan 8.210 nan 0.000 0.425 189 G N 0.213 109.039 108.800 0.043 0.000 2.606 189 G HA2 0.005 3.964 3.960 -0.002 0.000 0.252 189 G HA3 0.005 3.964 3.960 -0.002 0.000 0.252 189 G C 0.003 174.920 174.900 0.029 0.000 1.206 189 G CA -0.251 44.866 45.100 0.028 0.000 0.861 189 G HN 0.192 nan 8.290 nan 0.000 0.561 190 D N 0.191 120.603 120.400 0.021 0.000 2.339 190 D HA 0.088 4.727 4.640 -0.002 0.000 0.217 190 D C 1.521 177.830 176.300 0.015 0.000 1.050 190 D CA 0.196 54.208 54.000 0.021 0.000 0.856 190 D CB 0.424 41.233 40.800 0.016 0.000 0.922 190 D HN 0.404 nan 8.370 nan 0.000 0.518 191 G N 2.212 111.018 108.800 0.010 0.000 2.539 191 G HA2 0.328 4.287 3.960 -0.002 0.000 0.258 191 G HA3 0.328 4.287 3.960 -0.002 0.000 0.258 191 G C -2.188 172.715 174.900 0.005 0.000 1.202 191 G CA -0.765 44.337 45.100 0.002 0.000 0.851 191 G HN -0.064 nan 8.290 nan 0.000 0.556 192 P HA 0.260 nan 4.420 nan 0.000 0.276 192 P C 0.110 177.407 177.300 -0.005 0.000 1.235 192 P CA -0.176 62.927 63.100 0.004 0.000 0.772 192 P CB 1.363 33.062 31.700 -0.001 0.000 0.871 193 V N 1.558 121.480 119.914 0.014 0.000 3.193 193 V HA 0.509 4.628 4.120 -0.002 0.000 0.320 193 V C -0.305 175.804 176.094 0.025 0.000 1.112 193 V CA -1.146 61.152 62.300 -0.003 0.000 1.026 193 V CB 1.197 33.024 31.823 0.007 0.000 1.128 193 V HN 0.161 nan 8.190 nan 0.000 0.452 194 L N 2.171 123.406 121.223 0.019 0.000 2.264 194 L HA 0.509 4.848 4.340 -0.002 0.000 0.289 194 L C -0.313 176.617 176.870 0.100 0.000 1.044 194 L CA -0.301 54.547 54.840 0.012 0.000 0.807 194 L CB 0.642 42.665 42.059 -0.060 0.000 1.192 194 L HN 0.540 nan 8.230 nan 0.000 0.425 195 L N 7.359 128.620 121.223 0.064 0.000 2.276 195 L HA 0.558 4.897 4.340 -0.002 0.000 0.286 195 L C -1.892 175.038 176.870 0.099 0.000 1.061 195 L CA -1.582 53.297 54.840 0.064 0.000 0.807 195 L CB 0.912 42.992 42.059 0.035 0.000 1.177 195 L HN 0.454 nan 8.230 nan 0.000 0.429 196 P HA 0.278 nan 4.420 nan 0.000 0.287 196 P C -0.888 176.602 177.300 0.317 0.000 1.270 196 P CA -0.685 62.635 63.100 0.366 0.000 0.844 196 P CB 1.413 33.373 31.700 0.434 0.000 1.068 197 D N 0.715 121.340 120.400 0.376 0.000 2.371 197 D HA 0.113 4.752 4.640 -0.002 0.000 0.242 197 D C 0.337 176.724 176.300 0.146 0.000 1.218 197 D CA 0.288 54.376 54.000 0.146 0.000 0.945 197 D CB 0.073 40.892 40.800 0.031 0.000 1.137 197 D HN 0.264 nan 8.370 nan 0.000 0.464 198 N N 1.391 120.156 118.700 0.110 0.000 2.407 198 N HA 0.110 4.849 4.740 -0.002 0.000 0.250 198 N C 0.149 175.783 175.510 0.206 0.000 1.236 198 N CA 0.521 53.647 53.050 0.126 0.000 0.879 198 N CB 0.225 38.775 38.487 0.105 0.000 1.088 198 N HN 0.492 nan 8.380 nan 0.000 0.450 199 H N -1.435 117.679 119.070 0.074 0.000 2.865 199 H HA 0.339 4.894 4.556 -0.002 0.000 0.265 199 H C -1.445 173.941 175.328 0.096 0.000 1.477 199 H CA -0.841 55.248 56.048 0.069 0.000 1.157 199 H CB 0.552 30.268 29.762 -0.078 0.000 1.858 199 H HN 0.539 nan 8.280 nan 0.000 0.594 200 Y N -0.247 119.953 120.300 -0.166 0.000 2.689 200 Y HA 0.728 5.278 4.550 -0.001 0.000 0.333 200 Y C -2.007 173.752 175.900 -0.236 0.000 1.190 200 Y CA -1.519 56.323 58.100 -0.431 0.000 1.063 200 Y CB 1.315 39.188 38.460 -0.978 0.000 1.294 200 Y HN 0.577 nan 8.280 nan 0.000 0.466 201 L N 2.247 123.309 121.223 -0.269 0.000 2.356 201 L HA 0.569 4.908 4.340 -0.002 0.000 0.277 201 L C -0.298 176.464 176.870 -0.181 0.000 0.996 201 L CA -0.983 53.683 54.840 -0.289 0.000 0.822 201 L CB 2.153 44.095 42.059 -0.196 0.000 1.256 201 L HN 0.778 nan 8.230 nan 0.000 0.413 202 S N 1.616 117.208 115.700 -0.181 0.000 2.475 202 S HA 0.617 5.086 4.470 -0.002 0.000 0.281 202 S C -0.195 174.381 174.600 -0.040 0.000 1.198 202 S CA -0.427 57.746 58.200 -0.044 0.000 1.063 202 S CB 0.630 63.818 63.200 -0.020 0.000 0.972 202 S HN 0.673 nan 8.310 nan 0.000 0.486 203 T N 2.787 117.336 114.554 -0.007 0.000 2.876 203 T HA 0.704 5.053 4.350 -0.002 0.000 0.289 203 T C -1.190 173.552 174.700 0.070 0.000 1.014 203 T CA -0.905 61.212 62.100 0.028 0.000 0.986 203 T CB 1.490 70.368 68.868 0.015 0.000 1.021 203 T HN 0.572 nan 8.240 nan 0.000 0.458 204 Q N 1.412 121.280 119.800 0.113 0.000 2.285 204 Q HA 0.683 5.022 4.340 -0.002 0.000 0.269 204 Q C -1.159 174.938 176.000 0.163 0.000 1.030 204 Q CA -0.761 55.118 55.803 0.127 0.000 0.788 204 Q CB 2.663 31.470 28.738 0.115 0.000 1.266 204 Q HN 0.855 nan 8.270 nan 0.000 0.438 205 S N 0.505 116.301 115.700 0.160 0.000 2.599 205 S HA 0.955 5.424 4.470 -0.002 0.000 0.287 205 S C -1.195 173.467 174.600 0.103 0.000 1.105 205 S CA -1.009 57.258 58.200 0.113 0.000 0.899 205 S CB 1.936 65.176 63.200 0.066 0.000 1.100 205 S HN 0.670 nan 8.310 nan 0.000 0.482 206 A N 1.820 124.665 122.820 0.042 0.000 2.422 206 A HA 0.777 5.096 4.320 -0.002 0.000 0.302 206 A C -1.238 176.308 177.584 -0.063 0.000 1.041 206 A CA -0.719 51.326 52.037 0.013 0.000 0.708 206 A CB 0.830 19.851 19.000 0.035 0.000 1.257 206 A HN 0.762 nan 8.150 nan 0.000 0.414 207 L N 2.381 123.516 121.223 -0.147 0.000 2.322 207 L HA 0.746 5.085 4.340 -0.002 0.000 0.281 207 L C 0.392 177.118 176.870 -0.240 0.000 1.014 207 L CA -0.432 54.218 54.840 -0.317 0.000 0.815 207 L CB 1.814 43.443 42.059 -0.717 0.000 1.247 207 L HN 0.945 nan 8.230 nan 0.000 0.421 208 S N 1.974 117.630 115.700 -0.073 0.000 2.776 208 S HA 0.709 5.178 4.470 -0.002 0.000 0.292 208 S C -1.209 173.462 174.600 0.119 0.000 1.187 208 S CA -1.103 57.159 58.200 0.104 0.000 0.834 208 S CB 2.730 65.957 63.200 0.045 0.000 1.199 208 S HN 0.367 nan 8.310 nan 0.000 0.514 209 K N 0.827 121.275 120.400 0.080 0.000 2.328 209 K HA 0.505 4.824 4.320 -0.002 0.000 0.246 209 K C -1.681 175.002 176.600 0.137 0.000 0.955 209 K CA -0.519 55.766 56.287 -0.003 0.000 0.817 209 K CB 1.757 34.239 32.500 -0.029 0.000 1.208 209 K HN 0.785 nan 8.250 nan 0.000 0.432 210 D N 3.305 123.934 120.400 0.382 0.000 2.317 210 D HA 0.158 4.797 4.640 -0.002 0.000 0.234 210 D C -1.441 174.954 176.300 0.158 0.000 1.112 210 D CA -2.087 52.045 54.000 0.220 0.000 0.840 210 D CB 1.373 42.261 40.800 0.147 0.000 1.078 210 D HN 0.093 nan 8.370 nan 0.000 0.486 211 P HA -0.099 nan 4.420 nan 0.000 0.220 211 P C 0.309 177.619 177.300 0.015 0.000 1.148 211 P CA 0.666 63.795 63.100 0.048 0.000 0.803 211 P CB 0.468 32.188 31.700 0.034 0.000 0.782 212 N N 0.149 118.844 118.700 -0.009 0.000 2.322 212 N HA 0.044 4.783 4.740 -0.002 0.000 0.216 212 N C 0.054 175.518 175.510 -0.076 0.000 1.144 212 N CA 0.282 53.313 53.050 -0.032 0.000 0.830 212 N CB 0.042 38.512 38.487 -0.029 0.000 1.034 212 N HN 0.236 nan 8.380 nan 0.000 0.484 213 E N 0.926 121.053 120.200 -0.121 0.000 2.145 213 E HA 0.235 4.584 4.350 -0.002 0.000 0.270 213 E C 0.525 177.027 176.600 -0.164 0.000 0.906 213 E CA -0.431 55.812 56.400 -0.262 0.000 0.761 213 E CB 0.816 30.087 29.700 -0.716 0.000 1.116 213 E HN -0.247 nan 8.360 nan 0.000 0.408 214 K N 3.023 123.361 120.400 -0.104 0.000 2.211 214 K HA 0.150 4.469 4.320 -0.002 0.000 0.201 214 K C 0.325 176.923 176.600 -0.003 0.000 1.052 214 K CA 0.433 56.700 56.287 -0.033 0.000 0.973 214 K CB -0.011 32.476 32.500 -0.021 0.000 0.766 214 K HN 0.404 nan 8.250 nan 0.000 0.466 215 R N 1.682 122.165 120.500 -0.029 0.000 2.738 215 R HA 0.028 4.367 4.340 -0.002 0.000 0.268 215 R C 0.043 176.454 176.300 0.185 0.000 1.062 215 R CA -0.291 55.840 56.100 0.051 0.000 1.158 215 R CB 0.217 30.539 30.300 0.038 0.000 1.046 215 R HN -0.034 nan 8.270 nan 0.000 0.493 216 D N 1.819 122.370 120.400 0.251 0.000 2.371 216 D HA 0.033 4.672 4.640 -0.002 0.000 0.256 216 D C -0.410 176.257 176.300 0.612 0.000 1.193 216 D CA 0.451 54.690 54.000 0.398 0.000 0.881 216 D CB 0.363 41.329 40.800 0.277 0.000 1.143 216 D HN 0.523 nan 8.370 nan 0.000 0.473 217 H N 1.509 120.782 119.070 0.338 0.000 2.947 217 H HA 0.626 5.181 4.556 -0.002 0.000 0.290 217 H C -1.467 173.477 175.328 -0.640 0.000 1.430 217 H CA -1.176 54.900 56.048 0.047 0.000 1.189 217 H CB 1.064 30.830 29.762 0.005 0.000 1.875 217 H HN 0.420 nan 8.280 nan 0.000 0.568 218 M N 1.713 120.765 119.600 -0.913 0.000 2.333 218 M HA 0.430 4.909 4.480 -0.002 0.000 0.286 218 M C -2.250 173.862 176.300 -0.313 0.000 1.113 218 M CA -0.576 54.219 55.300 -0.842 0.000 0.959 218 M CB 1.947 33.766 32.600 -1.302 0.000 1.776 218 M HN 0.373 nan 8.290 nan 0.000 0.492 219 V N 4.660 124.468 119.914 -0.177 0.000 2.532 219 V HA 0.714 4.833 4.120 -0.002 0.000 0.295 219 V C -1.002 175.051 176.094 -0.068 0.000 1.041 219 V CA -0.697 61.553 62.300 -0.084 0.000 0.926 219 V CB 1.799 33.597 31.823 -0.041 0.000 0.992 219 V HN 0.782 nan 8.190 nan 0.000 0.457 220 L N 5.238 126.432 121.223 -0.049 0.000 2.438 220 L HA 0.705 5.044 4.340 -0.002 0.000 0.270 220 L C -1.340 175.489 176.870 -0.069 0.000 0.972 220 L CA -0.335 54.481 54.840 -0.040 0.000 0.831 220 L CB 1.729 43.819 42.059 0.051 0.000 1.273 220 L HN 0.600 nan 8.230 nan 0.000 0.405 221 L N 4.260 125.442 121.223 -0.067 0.000 2.322 221 L HA 0.715 5.054 4.340 -0.002 0.000 0.281 221 L C -0.823 175.988 176.870 -0.099 0.000 1.014 221 L CA 0.239 55.023 54.840 -0.095 0.000 0.815 221 L CB 1.598 43.646 42.059 -0.017 0.000 1.247 221 L HN 0.817 nan 8.230 nan 0.000 0.421 222 E N 3.069 123.123 120.200 -0.243 0.000 2.366 222 E HA 0.557 4.906 4.350 -0.002 0.000 0.278 222 E C -1.947 174.372 176.600 -0.468 0.000 0.923 222 E CA -0.555 55.735 56.400 -0.183 0.000 0.761 222 E CB 1.671 31.305 29.700 -0.110 0.000 1.231 222 E HN 0.473 nan 8.360 nan 0.000 0.443 223 F N 1.846 121.797 119.950 0.002 0.000 2.539 223 F HA 0.481 5.007 4.527 -0.002 0.000 0.318 223 F C -0.832 174.961 175.800 -0.011 0.000 1.135 223 F CA -0.694 57.309 58.000 0.004 0.000 0.915 223 F CB 1.951 40.953 39.000 0.003 0.000 1.176 223 F HN 0.118 nan 8.300 nan 0.000 0.440 224 V N 2.112 122.085 119.914 0.098 0.000 2.531 224 V HA 0.688 4.807 4.120 -0.002 0.000 0.301 224 V C -0.622 175.467 176.094 -0.007 0.000 1.034 224 V CA -0.654 61.656 62.300 0.017 0.000 0.865 224 V CB 1.861 33.660 31.823 -0.040 0.000 0.995 224 V HN 0.793 nan 8.190 nan 0.000 0.424 225 T N 3.007 117.515 114.554 -0.076 0.000 2.886 225 T HA 0.766 5.115 4.350 -0.002 0.000 0.292 225 T C 0.024 174.532 174.700 -0.320 0.000 1.012 225 T CA -0.376 61.634 62.100 -0.151 0.000 0.982 225 T CB 1.952 70.765 68.868 -0.091 0.000 1.018 225 T HN 0.988 nan 8.240 nan 0.000 0.451 226 A N 1.890 124.405 122.820 -0.508 0.000 2.322 226 A HA 0.959 5.278 4.320 -0.002 0.000 0.269 226 A C 0.231 177.434 177.584 -0.636 0.000 1.094 226 A CA -0.230 51.359 52.037 -0.747 0.000 0.807 226 A CB 0.238 18.304 19.000 -1.558 0.000 1.047 226 A HN 1.436 nan 8.150 nan 0.000 0.487 227 A N -0.868 121.513 122.820 -0.733 0.000 2.511 227 A HA 0.727 5.046 4.320 -0.002 0.000 0.293 227 A C 0.433 177.685 177.584 -0.553 0.000 1.098 227 A CA 0.069 51.709 52.037 -0.661 0.000 0.643 227 A CB -0.164 18.424 19.000 -0.688 0.000 1.302 227 A HN 2.661 nan 8.150 nan 0.000 0.446 228 G N -1.285 107.453 108.800 -0.103 0.000 2.148 228 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.203 228 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.203 228 G C -0.198 174.774 174.900 0.119 0.000 0.993 228 G CA 0.256 45.502 45.100 0.244 0.000 0.661 228 G HN 1.209 nan 8.290 nan 0.000 0.518 229 I N 1.698 122.279 120.570 0.020 0.000 2.466 229 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 229 I C 0.189 176.374 176.117 0.114 0.000 1.026 229 I CA -0.900 60.403 61.300 0.005 0.000 1.078 229 I CB 2.142 40.038 38.000 -0.174 0.000 1.249 229 I HN 0.038 nan 8.210 nan 0.000 0.429 230 T N 4.903 119.530 114.554 0.122 0.000 2.775 230 T HA 0.161 4.510 4.350 -0.002 0.000 0.287 230 T C 0.460 175.256 174.700 0.160 0.000 0.909 230 T CA -0.265 61.922 62.100 0.145 0.000 1.081 230 T CB -0.673 68.267 68.868 0.120 0.000 0.891 230 T HN 0.408 nan 8.240 nan 0.000 0.544 231 H N 0.000 119.059 119.070 -0.019 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 231 H CA 0.000 55.908 56.048 -0.234 0.000 1.023 231 H CB 0.000 29.593 29.762 -0.281 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496