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_A 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 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 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 175.006 174.900 0.177 0.000 0.946 4 G CA 0.000 45.141 45.100 0.068 0.000 0.502 5 E N 0.639 120.909 120.200 0.117 0.000 2.152 5 E HA 0.077 4.427 4.350 0.001 0.000 0.192 5 E C 2.394 179.081 176.600 0.144 0.000 0.983 5 E CA 1.287 57.781 56.400 0.155 0.000 0.818 5 E CB 0.128 29.852 29.700 0.041 0.000 0.758 5 E HN 0.524 nan 8.360 nan 0.000 0.467 6 E N 0.487 120.714 120.200 0.046 0.000 2.472 6 E HA -0.077 4.273 4.350 0.001 0.000 0.200 6 E C 1.622 178.187 176.600 -0.059 0.000 1.046 6 E CA 0.633 57.031 56.400 -0.004 0.000 0.871 6 E CB -0.612 29.066 29.700 -0.036 0.000 0.806 6 E HN 0.277 nan 8.360 nan 0.000 0.533 7 L N -1.922 119.237 121.223 -0.107 0.000 2.477 7 L HA 0.256 4.596 4.340 0.001 0.000 0.220 7 L C 1.183 177.833 176.870 -0.368 0.000 1.106 7 L CA 0.219 54.839 54.840 -0.366 0.000 0.851 7 L CB 0.256 41.873 42.059 -0.737 0.000 0.994 7 L HN 0.277 nan 8.230 nan 0.000 0.462 8 F N -0.825 119.166 119.950 0.068 0.000 2.641 8 F HA 0.060 4.584 4.527 -0.005 0.000 0.302 8 F C 2.122 177.977 175.800 0.092 0.000 1.098 8 F CA 0.100 58.183 58.000 0.138 0.000 1.318 8 F CB -0.362 38.709 39.000 0.119 0.000 1.035 8 F HN -0.011 nan 8.300 nan 0.000 0.551 9 T N -2.411 112.227 114.554 0.140 0.000 3.007 9 T HA 0.173 4.523 4.350 0.001 0.000 0.270 9 T C 1.272 176.008 174.700 0.059 0.000 1.107 9 T CA 0.882 63.029 62.100 0.078 0.000 1.118 9 T CB -0.204 68.684 68.868 0.033 0.000 0.889 9 T HN 0.287 nan 8.240 nan 0.000 0.506 10 G N 0.288 109.131 108.800 0.073 0.000 3.243 10 G HA2 0.557 4.517 3.960 0.001 0.000 0.248 10 G HA3 0.557 4.517 3.960 0.001 0.000 0.248 10 G C -1.258 173.692 174.900 0.084 0.000 1.267 10 G CA -0.718 44.417 45.100 0.058 0.000 0.906 10 G HN 0.152 nan 8.290 nan 0.000 0.592 11 V N 0.436 120.383 119.914 0.055 0.000 2.530 11 V HA 0.436 4.557 4.120 0.001 0.000 0.282 11 V C -0.125 175.998 176.094 0.048 0.000 1.048 11 V CA -0.279 62.044 62.300 0.038 0.000 0.997 11 V CB 1.069 32.897 31.823 0.008 0.000 0.987 11 V HN 0.400 nan 8.190 nan 0.000 0.477 12 V N 7.552 127.502 119.914 0.061 0.000 2.495 12 V HA 0.426 4.547 4.120 0.001 0.000 0.298 12 V C -2.432 173.671 176.094 0.015 0.000 1.031 12 V CA -2.094 60.274 62.300 0.113 0.000 0.871 12 V CB 1.958 33.980 31.823 0.330 0.000 0.988 12 V HN 0.729 nan 8.190 nan 0.000 0.432 13 P HA 0.495 nan 4.420 nan 0.000 0.278 13 P C -0.858 176.443 177.300 0.003 0.000 1.238 13 P CA -0.164 62.927 63.100 -0.015 0.000 0.794 13 P CB 0.802 32.502 31.700 0.001 0.000 0.955 14 I N 2.074 122.624 120.570 -0.034 0.000 2.646 14 I HA 0.460 4.630 4.170 0.001 0.000 0.299 14 I C -0.737 175.374 176.117 -0.009 0.000 1.036 14 I CA -1.003 60.297 61.300 0.000 0.000 1.074 14 I CB 1.974 39.971 38.000 -0.006 0.000 1.258 14 I HN 0.115 nan 8.210 nan 0.000 0.430 15 L N 6.933 128.165 121.223 0.014 0.000 2.376 15 L HA 0.658 4.998 4.340 0.001 0.000 0.275 15 L C -1.182 175.722 176.870 0.058 0.000 0.987 15 L CA -0.449 54.405 54.840 0.023 0.000 0.828 15 L CB 1.732 43.800 42.059 0.014 0.000 1.249 15 L HN 0.304 nan 8.230 nan 0.000 0.409 16 V N 4.210 124.184 119.914 0.100 0.000 2.540 16 V HA 0.592 4.713 4.120 0.001 0.000 0.302 16 V C -0.645 175.543 176.094 0.157 0.000 1.035 16 V CA -0.567 61.830 62.300 0.162 0.000 0.873 16 V CB 1.837 33.856 31.823 0.326 0.000 0.992 16 V HN 0.752 nan 8.190 nan 0.000 0.428 17 E N 3.469 123.736 120.200 0.111 0.000 2.255 17 E HA 0.624 4.974 4.350 0.001 0.000 0.256 17 E C -1.330 175.302 176.600 0.053 0.000 0.887 17 E CA -0.292 56.157 56.400 0.082 0.000 0.782 17 E CB 2.138 31.867 29.700 0.049 0.000 1.214 17 E HN 0.683 nan 8.360 nan 0.000 0.417 18 L N 2.697 123.947 121.223 0.046 0.000 2.365 18 L HA 0.646 4.986 4.340 0.001 0.000 0.273 18 L C -1.368 175.452 176.870 -0.083 0.000 1.000 18 L CA -0.446 54.387 54.840 -0.012 0.000 0.819 18 L CB 1.429 43.493 42.059 0.007 0.000 1.284 18 L HN 0.409 nan 8.230 nan 0.000 0.418 19 D N 3.798 124.104 120.400 -0.156 0.000 2.593 19 D HA 0.558 5.199 4.640 0.001 0.000 0.251 19 D C -0.669 175.405 176.300 -0.376 0.000 1.140 19 D CA -0.139 53.713 54.000 -0.246 0.000 0.855 19 D CB 2.311 43.022 40.800 -0.149 0.000 1.267 19 D HN 0.811 nan 8.370 nan 0.000 0.532 20 G N 0.886 109.253 108.800 -0.722 0.000 2.730 20 G HA2 0.519 4.480 3.960 0.001 0.000 0.289 20 G HA3 0.519 4.480 3.960 0.001 0.000 0.289 20 G C -1.562 172.907 174.900 -0.719 0.000 1.341 20 G CA -0.378 44.227 45.100 -0.825 0.000 0.932 20 G HN 0.336 nan 8.290 nan 0.000 0.481 21 D N -0.747 119.436 120.400 -0.361 0.000 2.891 21 D HA 0.401 5.041 4.640 0.001 0.000 0.224 21 D C -1.561 174.769 176.300 0.050 0.000 1.321 21 D CA -0.249 53.696 54.000 -0.092 0.000 0.929 21 D CB 2.083 42.836 40.800 -0.079 0.000 1.551 21 D HN 0.239 nan 8.370 nan 0.000 0.574 22 V N 4.616 124.645 119.914 0.193 0.000 2.409 22 V HA 0.330 4.450 4.120 0.001 0.000 0.290 22 V C 0.115 176.347 176.094 0.230 0.000 1.017 22 V CA -0.749 61.672 62.300 0.202 0.000 0.841 22 V CB 1.196 33.071 31.823 0.087 0.000 1.003 22 V HN 0.710 nan 8.190 nan 0.000 0.426 23 N N 4.165 122.982 118.700 0.196 0.000 2.721 23 N HA -0.208 4.533 4.740 0.001 0.000 0.249 23 N C 1.149 176.563 175.510 -0.159 0.000 1.072 23 N CA 1.900 55.002 53.050 0.086 0.000 0.710 23 N CB -1.048 37.545 38.487 0.178 0.000 0.993 23 N HN 1.474 nan 8.380 nan 0.000 0.547 24 G N -2.171 106.569 108.800 -0.099 0.000 2.199 24 G HA2 -0.336 3.624 3.960 0.001 0.000 0.254 24 G HA3 -0.336 3.624 3.960 0.001 0.000 0.254 24 G C -0.150 174.660 174.900 -0.152 0.000 0.982 24 G CA 0.396 45.405 45.100 -0.152 0.000 0.632 24 G HN 0.727 nan 8.290 nan 0.000 0.529 25 H N 1.168 120.275 119.070 0.061 0.000 2.668 25 H HA 0.581 5.136 4.556 -0.002 0.000 0.303 25 H C 0.390 175.803 175.328 0.142 0.000 1.074 25 H CA 0.064 56.163 56.048 0.085 0.000 1.406 25 H CB 0.839 30.645 29.762 0.072 0.000 1.442 25 H HN 0.238 nan 8.280 nan 0.000 0.482 26 K N 3.650 124.176 120.400 0.210 0.000 2.164 26 K HA 0.488 4.809 4.320 0.001 0.000 0.258 26 K C -1.029 175.681 176.600 0.184 0.000 0.951 26 K CA -0.697 55.639 56.287 0.083 0.000 0.844 26 K CB 1.425 33.922 32.500 -0.006 0.000 1.099 26 K HN 0.493 nan 8.250 nan 0.000 0.435 27 F N -2.377 117.546 119.950 -0.046 0.000 2.817 27 F HA 0.658 5.200 4.527 0.024 0.000 0.317 27 F C -1.155 174.612 175.800 -0.055 0.000 1.168 27 F CA -0.977 56.987 58.000 -0.060 0.000 0.911 27 F CB 1.347 40.282 39.000 -0.110 0.000 1.337 27 F HN 0.293 nan 8.300 nan 0.000 0.464 28 S N 0.356 116.130 115.700 0.124 0.000 2.556 28 S HA 0.856 5.326 4.470 0.001 0.000 0.271 28 S C -1.594 173.112 174.600 0.177 0.000 1.135 28 S CA -0.739 57.489 58.200 0.046 0.000 0.858 28 S CB 2.239 65.449 63.200 0.017 0.000 1.114 28 S HN 0.682 nan 8.310 nan 0.000 0.468 29 V N 1.294 121.308 119.914 0.167 0.000 2.925 29 V HA 0.785 4.905 4.120 0.001 0.000 0.311 29 V C -0.521 175.713 176.094 0.233 0.000 1.104 29 V CA -0.563 61.892 62.300 0.258 0.000 0.954 29 V CB 2.314 34.314 31.823 0.295 0.000 1.022 29 V HN 0.811 nan 8.190 nan 0.000 0.427 30 S N 0.673 116.546 115.700 0.288 0.000 2.541 30 S HA 0.897 5.367 4.470 0.001 0.000 0.280 30 S C -0.164 174.618 174.600 0.303 0.000 1.112 30 S CA -0.256 58.085 58.200 0.235 0.000 0.925 30 S CB 2.014 65.302 63.200 0.147 0.000 1.067 30 S HN 1.260 nan 8.310 nan 0.000 0.479 31 G N 1.375 110.322 108.800 0.246 0.000 2.660 31 G HA2 0.733 4.693 3.960 0.001 0.000 0.294 31 G HA3 0.733 4.693 3.960 0.001 0.000 0.294 31 G C -1.843 173.018 174.900 -0.066 0.000 1.369 31 G CA -0.627 44.509 45.100 0.059 0.000 0.912 31 G HN 0.565 nan 8.290 nan 0.000 0.479 32 E N -0.905 119.172 120.200 -0.204 0.000 2.383 32 E HA 0.723 5.074 4.350 0.001 0.000 0.275 32 E C -0.078 176.396 176.600 -0.211 0.000 0.918 32 E CA -0.683 55.630 56.400 -0.145 0.000 0.764 32 E CB 2.812 32.454 29.700 -0.097 0.000 1.252 32 E HN 1.060 nan 8.360 nan 0.000 0.449 33 G N 0.968 109.672 108.800 -0.160 0.000 2.360 33 G HA2 0.327 4.288 3.960 0.001 0.000 0.276 33 G HA3 0.327 4.288 3.960 0.001 0.000 0.276 33 G C -1.705 173.098 174.900 -0.163 0.000 1.256 33 G CA -0.647 44.345 45.100 -0.180 0.000 0.890 33 G HN 0.569 nan 8.290 nan 0.000 0.486 34 E N -1.483 118.590 120.200 -0.210 0.000 2.445 34 E HA 0.655 5.005 4.350 0.001 0.000 0.279 34 E C -0.530 175.826 176.600 -0.407 0.000 1.018 34 E CA -0.967 55.284 56.400 -0.249 0.000 0.816 34 E CB 2.038 31.642 29.700 -0.159 0.000 1.356 34 E HN 1.419 nan 8.360 nan 0.000 0.462 35 G N 0.186 108.642 108.800 -0.574 0.000 2.667 35 G HA2 0.446 4.407 3.960 0.001 0.000 0.298 35 G HA3 0.446 4.407 3.960 0.001 0.000 0.298 35 G C -1.800 172.870 174.900 -0.382 0.000 1.377 35 G CA -0.492 44.127 45.100 -0.801 0.000 0.964 35 G HN 0.388 nan 8.290 nan 0.000 0.493 36 D N 1.190 121.498 120.400 -0.154 0.000 2.420 36 D HA 0.494 5.135 4.640 0.001 0.000 0.255 36 D C 1.214 177.595 176.300 0.136 0.000 1.185 36 D CA -0.033 53.996 54.000 0.048 0.000 0.904 36 D CB 1.569 42.416 40.800 0.079 0.000 1.102 36 D HN 0.393 nan 8.370 nan 0.000 0.534 37 A N 2.461 125.464 122.820 0.305 0.000 1.978 37 A HA -0.168 4.152 4.320 0.001 0.000 0.220 37 A C 1.977 179.613 177.584 0.087 0.000 1.170 37 A CA 1.721 53.923 52.037 0.276 0.000 0.636 37 A CB -0.405 18.794 19.000 0.331 0.000 0.810 37 A HN 0.559 nan 8.150 nan 0.000 0.448 38 T N -1.598 112.928 114.554 -0.047 0.000 2.849 38 T HA -0.140 4.210 4.350 0.001 0.000 0.270 38 T C 0.812 175.229 174.700 -0.472 0.000 1.066 38 T CA 1.707 63.620 62.100 -0.313 0.000 1.130 38 T CB -0.334 68.216 68.868 -0.531 0.000 0.864 38 T HN 0.633 nan 8.240 nan 0.000 0.481 39 Y N -0.490 119.885 120.300 0.126 0.000 2.588 39 Y HA 0.466 5.016 4.550 0.000 0.000 0.247 39 Y C 1.552 177.565 175.900 0.188 0.000 1.157 39 Y CA -1.216 56.974 58.100 0.150 0.000 1.215 39 Y CB -0.043 38.519 38.460 0.171 0.000 1.245 39 Y HN 0.191 nan 8.280 nan 0.000 0.534 40 G N 1.542 110.465 108.800 0.206 0.000 2.305 40 G HA2 -0.339 3.621 3.960 0.001 0.000 0.287 40 G HA3 -0.339 3.621 3.960 0.001 0.000 0.287 40 G C 0.235 175.185 174.900 0.082 0.000 1.036 40 G CA 0.655 45.853 45.100 0.162 0.000 0.887 40 G HN 0.334 nan 8.290 nan 0.000 0.505 41 K N -0.537 119.857 120.400 -0.010 0.000 2.156 41 K HA 0.823 5.143 4.320 0.001 0.000 0.254 41 K C -0.328 176.069 176.600 -0.337 0.000 0.950 41 K CA -0.976 55.102 56.287 -0.348 0.000 0.849 41 K CB 0.872 33.240 32.500 -0.220 0.000 1.100 41 K HN 0.171 nan 8.250 nan 0.000 0.434 42 L N 2.354 123.310 121.223 -0.444 0.000 2.464 42 L HA 0.382 4.722 4.340 0.001 0.000 0.266 42 L C -1.175 175.514 176.870 -0.301 0.000 0.965 42 L CA -0.733 53.904 54.840 -0.337 0.000 0.833 42 L CB 2.656 44.572 42.059 -0.238 0.000 1.296 42 L HN 0.714 nan 8.230 nan 0.000 0.405 43 T N 3.465 117.865 114.554 -0.258 0.000 2.847 43 T HA 0.685 5.035 4.350 0.001 0.000 0.291 43 T C -0.820 173.741 174.700 -0.231 0.000 0.998 43 T CA -0.596 61.377 62.100 -0.213 0.000 0.967 43 T CB 1.694 70.458 68.868 -0.173 0.000 0.954 43 T HN 0.092 nan 8.240 nan 0.000 0.441 44 L N 2.640 123.708 121.223 -0.258 0.000 2.431 44 L HA 0.629 4.969 4.340 0.001 0.000 0.266 44 L C -0.289 176.251 176.870 -0.550 0.000 0.978 44 L CA -0.728 53.849 54.840 -0.437 0.000 0.822 44 L CB 2.333 44.093 42.059 -0.498 0.000 1.310 44 L HN 0.666 nan 8.230 nan 0.000 0.409 45 K N 2.292 122.308 120.400 -0.641 0.000 2.324 45 K HA 0.717 5.038 4.320 0.001 0.000 0.253 45 K C -1.761 174.467 176.600 -0.619 0.000 0.932 45 K CA -0.364 55.645 56.287 -0.462 0.000 0.799 45 K CB 1.625 34.006 32.500 -0.198 0.000 1.154 45 K HN 0.273 nan 8.250 nan 0.000 0.425 46 F N 3.857 123.758 119.950 -0.082 0.000 2.546 46 F HA 0.550 5.076 4.527 -0.002 0.000 0.320 46 F C 0.000 175.847 175.800 0.078 0.000 1.076 46 F CA -0.951 57.046 58.000 -0.005 0.000 0.928 46 F CB 1.498 40.481 39.000 -0.029 0.000 1.189 46 F HN 0.162 nan 8.300 nan 0.000 0.465 47 I N 1.381 122.205 120.570 0.422 0.000 2.730 47 I HA 0.234 4.404 4.170 0.001 0.000 0.298 47 I C -0.960 175.443 176.117 0.476 0.000 1.089 47 I CA -0.704 60.842 61.300 0.411 0.000 1.041 47 I CB 1.913 40.049 38.000 0.226 0.000 1.235 47 I HN 0.579 nan 8.210 nan 0.000 0.423 48 C N 4.626 124.200 119.300 0.457 0.000 2.246 48 C HA 0.303 4.764 4.460 0.001 0.000 0.329 48 C C 1.781 176.885 174.990 0.190 0.000 1.221 48 C CA -0.109 59.078 59.018 0.282 0.000 1.697 48 C CB -0.603 27.225 27.740 0.146 0.000 2.312 48 C HN 0.993 nan 8.230 nan 0.000 0.509 49 T N 0.628 115.278 114.554 0.161 0.000 3.085 49 T HA -0.091 4.259 4.350 0.001 0.000 0.263 49 T C 1.257 176.007 174.700 0.084 0.000 1.127 49 T CA 1.457 63.624 62.100 0.111 0.000 1.103 49 T CB -0.385 68.541 68.868 0.097 0.000 0.921 49 T HN 0.839 nan 8.240 nan 0.000 0.510 50 T N -2.048 112.561 114.554 0.092 0.000 3.163 50 T HA 0.596 4.947 4.350 0.001 0.000 0.252 50 T C 1.369 176.102 174.700 0.055 0.000 1.056 50 T CA 0.265 62.409 62.100 0.073 0.000 0.947 50 T CB -0.236 68.688 68.868 0.094 0.000 1.016 50 T HN 0.852 nan 8.240 nan 0.000 0.554 51 G N 1.724 110.557 108.800 0.054 0.000 2.893 51 G HA2 -0.102 3.858 3.960 0.001 0.000 0.222 51 G HA3 -0.102 3.858 3.960 0.001 0.000 0.222 51 G C -1.129 173.783 174.900 0.020 0.000 1.345 51 G CA -0.758 44.362 45.100 0.034 0.000 1.129 51 G HN 0.542 nan 8.290 nan 0.000 0.560 52 K N 0.691 121.078 120.400 -0.022 0.000 2.234 52 K HA 0.582 4.902 4.320 0.001 0.000 0.277 52 K C -0.247 176.255 176.600 -0.164 0.000 1.038 52 K CA -0.652 55.594 56.287 -0.068 0.000 0.888 52 K CB 2.093 34.546 32.500 -0.079 0.000 1.091 52 K HN 0.458 nan 8.250 nan 0.000 0.467 53 L N 6.625 127.682 121.223 -0.277 0.000 2.513 53 L HA 0.045 4.385 4.340 0.001 0.000 0.272 53 L C -1.400 175.174 176.870 -0.493 0.000 1.187 53 L CA -0.798 53.707 54.840 -0.559 0.000 0.895 53 L CB 0.539 42.027 42.059 -0.953 0.000 1.147 53 L HN 0.584 nan 8.230 nan 0.000 0.483 54 P HA -0.061 nan 4.420 nan 0.000 0.223 54 P C -0.023 177.053 177.300 -0.373 0.000 1.151 54 P CA 0.770 63.606 63.100 -0.440 0.000 0.787 54 P CB -0.050 31.346 31.700 -0.507 0.000 0.788 55 V N -4.626 114.901 119.914 -0.645 0.000 2.881 55 V HA 0.630 4.751 4.120 0.001 0.000 0.316 55 V C -2.962 172.721 176.094 -0.686 0.000 1.070 55 V CA -3.385 58.513 62.300 -0.670 0.000 0.976 55 V CB 0.892 32.358 31.823 -0.595 0.000 1.038 55 V HN -0.285 nan 8.190 nan 0.000 0.446 56 P HA 0.167 nan 4.420 nan 0.000 0.268 56 P C -0.179 177.043 177.300 -0.129 0.000 1.204 56 P CA 0.235 63.108 63.100 -0.377 0.000 0.768 56 P CB 0.393 31.913 31.700 -0.300 0.000 0.842 57 W N 4.420 125.706 121.300 -0.024 0.000 2.342 57 W HA -0.113 4.542 4.660 -0.007 0.000 0.297 57 W C -0.670 175.879 176.519 0.050 0.000 1.213 57 W CA 1.119 58.484 57.345 0.034 0.000 1.251 57 W CB -2.155 27.404 29.460 0.165 0.000 1.136 57 W HN 0.553 nan 8.180 nan 0.000 0.526 58 P HA -0.155 nan 4.420 nan 0.000 0.228 58 P C 1.428 178.904 177.300 0.293 0.000 1.151 58 P CA 2.148 65.448 63.100 0.334 0.000 0.770 58 P CB -0.436 31.469 31.700 0.342 0.000 0.786 59 T N -4.383 110.254 114.554 0.139 0.000 3.088 59 T HA 0.067 4.417 4.350 0.001 0.000 0.259 59 T C 1.349 176.253 174.700 0.339 0.000 1.122 59 T CA 0.605 62.799 62.100 0.156 0.000 1.095 59 T CB -0.727 68.144 68.868 0.004 0.000 0.930 59 T HN 0.088 nan 8.240 nan 0.000 0.508 60 L N 0.165 121.549 121.223 0.267 0.000 2.664 60 L HA 0.288 4.628 4.340 0.001 0.000 0.233 60 L C 2.385 179.352 176.870 0.161 0.000 1.113 60 L CA -0.134 54.848 54.840 0.236 0.000 0.896 60 L CB -0.059 42.090 42.059 0.150 0.000 1.163 60 L HN 0.073 nan 8.230 nan 0.000 0.497 61 V N 0.890 120.885 119.914 0.136 0.000 2.278 61 V HA -0.361 3.759 4.120 0.001 0.000 0.251 61 V C 2.794 178.927 176.094 0.064 0.000 1.062 61 V CA 2.876 65.155 62.300 -0.036 0.000 1.038 61 V CB -0.963 30.583 31.823 -0.461 0.000 0.646 61 V HN 0.697 nan 8.190 nan 0.000 0.447 62 T N -3.521 111.180 114.554 0.244 0.000 2.962 62 T HA -0.157 4.194 4.350 0.001 0.000 0.270 62 T C 1.616 176.469 174.700 0.256 0.000 1.088 62 T CA 1.804 64.077 62.100 0.288 0.000 1.127 62 T CB -0.430 68.702 68.868 0.440 0.000 0.883 62 T HN 0.509 nan 8.240 nan 0.000 0.493 63 T N 1.628 116.319 114.554 0.229 0.000 2.939 63 T HA 0.341 4.691 4.350 0.001 0.000 0.254 63 T C 0.957 175.727 174.700 0.116 0.000 1.041 63 T CA 0.110 62.322 62.100 0.186 0.000 1.142 63 T CB -0.232 68.744 68.868 0.181 0.000 0.874 63 T HN 0.286 nan 8.240 nan 0.000 0.452 69 Q N -0.132 119.558 119.800 -0.184 0.000 2.561 69 Q HA -0.151 4.189 4.340 0.001 0.000 0.217 69 Q C 1.899 177.456 176.000 -0.738 0.000 0.980 69 Q CA 1.490 56.959 55.803 -0.556 0.000 0.927 69 Q CB -0.230 27.907 28.738 -1.001 0.000 0.980 69 Q HN 1.033 nan 8.270 nan 0.000 0.525 70 C N -1.981 117.041 119.300 -0.465 0.000 2.539 70 C HA 0.135 4.595 4.460 0.001 0.000 0.271 70 C C 1.236 175.743 174.990 -0.805 0.000 1.412 70 C CA -0.576 58.138 59.018 -0.507 0.000 1.729 70 C CB -1.234 26.256 27.740 -0.418 0.000 1.739 70 C HN 0.229 nan 8.230 nan 0.000 0.570 71 F N 1.875 121.687 119.950 -0.230 0.000 2.660 71 F HA 0.275 4.799 4.527 -0.005 0.000 0.302 71 F C 1.367 177.118 175.800 -0.081 0.000 1.103 71 F CA -0.216 57.708 58.000 -0.128 0.000 1.340 71 F CB -0.456 38.532 39.000 -0.021 0.000 1.048 71 F HN 0.041 nan 8.300 nan 0.000 0.551 72 S N 0.689 116.412 115.700 0.038 0.000 2.592 72 S HA 0.230 4.701 4.470 0.001 0.000 0.271 72 S C 0.443 175.117 174.600 0.122 0.000 1.326 72 S CA -0.651 57.584 58.200 0.058 0.000 1.024 72 S CB 0.870 64.084 63.200 0.022 0.000 0.921 72 S HN 0.239 nan 8.310 nan 0.000 0.527 73 R N 1.635 122.165 120.500 0.051 0.000 2.234 73 R HA 0.217 4.557 4.340 0.001 0.000 0.324 73 R C -1.695 174.593 176.300 -0.021 0.000 1.054 73 R CA -0.105 56.030 56.100 0.059 0.000 0.912 73 R CB 0.238 30.570 30.300 0.053 0.000 1.030 73 R HN 0.611 nan 8.270 nan 0.000 0.455 74 Y N 5.829 126.104 120.300 -0.041 0.000 2.328 74 Y HA 0.321 4.870 4.550 -0.001 0.000 0.333 74 Y C -1.814 174.042 175.900 -0.074 0.000 0.958 74 Y CA -2.226 55.827 58.100 -0.078 0.000 1.167 74 Y CB 1.806 40.217 38.460 -0.082 0.000 1.151 74 Y HN 0.615 nan 8.280 nan 0.000 0.470 75 P HA -0.026 nan 4.420 nan 0.000 0.267 75 P C 0.117 177.439 177.300 0.037 0.000 1.201 75 P CA 0.367 63.482 63.100 0.025 0.000 0.775 75 P CB 0.942 32.641 31.700 -0.001 0.000 0.854 76 D N 0.331 120.798 120.400 0.111 0.000 2.126 76 D HA -0.253 4.387 4.640 0.001 0.000 0.190 76 D C 1.679 178.042 176.300 0.105 0.000 1.001 76 D CA 1.613 55.675 54.000 0.104 0.000 0.841 76 D CB -0.538 40.328 40.800 0.111 0.000 0.949 76 D HN 0.630 nan 8.370 nan 0.000 0.446 77 H N -0.357 118.738 119.070 0.042 0.000 2.518 77 H HA 0.011 4.568 4.556 0.002 0.000 0.289 77 H C 1.351 176.728 175.328 0.082 0.000 1.051 77 H CA 0.739 56.816 56.048 0.048 0.000 1.280 77 H CB -0.407 29.376 29.762 0.034 0.000 1.380 77 H HN 0.253 nan 8.280 nan 0.000 0.566 78 M N 0.598 119.971 119.600 -0.378 0.000 2.475 78 M HA 0.114 4.594 4.480 0.001 0.000 0.283 78 M C 1.132 177.463 176.300 0.053 0.000 1.165 78 M CA -0.040 55.154 55.300 -0.177 0.000 0.976 78 M CB 0.393 32.781 32.600 -0.353 0.000 1.428 78 M HN 0.102 nan 8.290 nan 0.000 0.495 79 K N 0.273 120.674 120.400 0.001 0.000 2.365 79 K HA -0.057 4.263 4.320 0.001 0.000 0.199 79 K C 1.949 178.457 176.600 -0.153 0.000 1.045 79 K CA 0.827 57.076 56.287 -0.064 0.000 0.962 79 K CB -0.087 32.390 32.500 -0.040 0.000 0.759 79 K HN 0.372 nan 8.250 nan 0.000 0.469 80 R N 0.767 121.181 120.500 -0.145 0.000 2.325 80 R HA 0.009 4.349 4.340 0.001 0.000 0.214 80 R C 0.413 176.415 176.300 -0.497 0.000 0.961 80 R CA 0.784 56.712 56.100 -0.287 0.000 1.086 80 R CB -1.162 28.967 30.300 -0.284 0.000 1.037 80 R HN 0.391 nan 8.270 nan 0.000 0.493 81 H N -1.593 117.365 119.070 -0.188 0.000 2.923 81 H HA 0.196 4.752 4.556 -0.000 0.000 0.268 81 H C -0.505 174.636 175.328 -0.311 0.000 1.148 81 H CA -0.621 55.323 56.048 -0.172 0.000 1.146 81 H CB 0.852 30.507 29.762 -0.178 0.000 1.607 81 H HN 0.285 nan 8.280 nan 0.000 0.566 82 D N 0.649 120.754 120.400 -0.492 0.000 2.453 82 D HA -0.044 4.597 4.640 0.001 0.000 0.223 82 D C 0.802 176.866 176.300 -0.394 0.000 1.183 82 D CA -0.271 53.275 54.000 -0.756 0.000 0.933 82 D CB -0.170 40.089 40.800 -0.901 0.000 1.038 82 D HN 0.223 nan 8.370 nan 0.000 0.513 83 F N 4.062 123.706 119.950 -0.510 0.000 2.084 83 F HA -0.146 4.377 4.527 -0.007 0.000 0.296 83 F C 1.368 176.870 175.800 -0.497 0.000 1.111 83 F CA 1.274 58.967 58.000 -0.513 0.000 1.224 83 F CB -0.352 38.274 39.000 -0.624 0.000 0.991 83 F HN 0.197 nan 8.300 nan 0.000 0.471 84 F N 1.446 121.116 119.950 -0.466 0.000 2.045 84 F HA -0.300 4.224 4.527 -0.004 0.000 0.297 84 F C 2.449 178.032 175.800 -0.362 0.000 1.114 84 F CA 2.242 59.924 58.000 -0.529 0.000 1.207 84 F CB -1.446 37.394 39.000 -0.266 0.000 0.964 84 F HN -0.057 nan 8.300 nan 0.000 0.486 85 K N 0.183 120.483 120.400 -0.166 0.000 2.097 85 K HA -0.137 4.183 4.320 0.001 0.000 0.206 85 K C 2.286 178.847 176.600 -0.065 0.000 1.049 85 K CA 1.582 57.802 56.287 -0.113 0.000 0.933 85 K CB -0.504 31.875 32.500 -0.202 0.000 0.717 85 K HN 0.397 nan 8.250 nan 0.000 0.442 86 S N 0.860 116.432 115.700 -0.212 0.000 2.419 86 S HA -0.090 4.381 4.470 0.001 0.000 0.233 86 S C 2.069 176.573 174.600 -0.159 0.000 1.016 86 S CA 0.974 59.068 58.200 -0.177 0.000 0.974 86 S CB -0.128 62.951 63.200 -0.202 0.000 0.786 86 S HN 0.279 nan 8.310 nan 0.000 0.492 87 A N 0.976 123.643 122.820 -0.255 0.000 2.208 87 A HA 0.410 4.730 4.320 0.001 0.000 0.209 87 A C 1.003 178.605 177.584 0.030 0.000 1.161 87 A CA 0.101 52.054 52.037 -0.140 0.000 0.782 87 A CB -0.319 18.542 19.000 -0.231 0.000 0.816 87 A HN 0.489 nan 8.150 nan 0.000 0.477 88 M N 0.139 119.792 119.600 0.088 0.000 2.288 88 M HA 0.220 4.700 4.480 0.001 0.000 0.334 88 M C -1.608 174.754 176.300 0.103 0.000 1.150 88 M CA -2.270 53.147 55.300 0.195 0.000 1.118 88 M CB 0.303 33.150 32.600 0.412 0.000 1.501 88 M HN -0.019 nan 8.290 nan 0.000 0.462 89 P HA -0.004 nan 4.420 nan 0.000 0.240 89 P C 0.411 177.807 177.300 0.159 0.000 1.190 89 P CA 0.927 64.143 63.100 0.194 0.000 0.781 89 P CB 0.287 32.003 31.700 0.026 0.000 0.931 90 E N 0.605 120.856 120.200 0.086 0.000 2.118 90 E HA 0.092 4.442 4.350 0.001 0.000 0.195 90 E C 1.428 178.054 176.600 0.043 0.000 0.992 90 E CA 1.471 57.907 56.400 0.060 0.000 0.804 90 E CB -0.807 28.921 29.700 0.048 0.000 0.741 90 E HN 0.396 nan 8.360 nan 0.000 0.458 91 G N -0.784 108.044 108.800 0.046 0.000 2.549 91 G HA2 -0.014 3.946 3.960 0.001 0.000 0.404 91 G HA3 -0.014 3.946 3.960 0.001 0.000 0.404 91 G C -1.192 173.739 174.900 0.052 0.000 1.292 91 G CA -0.554 44.514 45.100 -0.054 0.000 0.935 91 G HN 0.340 nan 8.290 nan 0.000 0.512 92 Y N -3.446 116.902 120.300 0.080 0.000 2.609 92 Y HA 0.725 5.280 4.550 0.008 0.000 0.336 92 Y C -0.334 175.655 175.900 0.148 0.000 1.129 92 Y CA -1.519 56.666 58.100 0.142 0.000 1.040 92 Y CB 0.923 39.517 38.460 0.223 0.000 1.310 92 Y HN 0.824 nan 8.280 nan 0.000 0.460 93 V N 2.773 122.906 119.914 0.366 0.000 2.439 93 V HA 0.420 4.540 4.120 0.001 0.000 0.282 93 V C -0.500 175.811 176.094 0.361 0.000 1.039 93 V CA -0.518 61.939 62.300 0.262 0.000 0.913 93 V CB 1.334 33.260 31.823 0.172 0.000 0.983 93 V HN 0.835 nan 8.190 nan 0.000 0.460 94 Q N 3.674 123.665 119.800 0.319 0.000 2.325 94 Q HA 0.499 4.840 4.340 0.001 0.000 0.270 94 Q C -0.942 175.184 176.000 0.210 0.000 1.020 94 Q CA -0.493 55.500 55.803 0.316 0.000 0.785 94 Q CB 1.638 30.612 28.738 0.394 0.000 1.259 94 Q HN 0.829 nan 8.270 nan 0.000 0.452 95 E N 3.211 123.519 120.200 0.180 0.000 2.277 95 E HA 0.637 4.987 4.350 0.001 0.000 0.266 95 E C -0.941 175.744 176.600 0.142 0.000 0.901 95 E CA -0.980 55.503 56.400 0.139 0.000 0.782 95 E CB 2.336 32.103 29.700 0.111 0.000 1.228 95 E HN 0.436 nan 8.360 nan 0.000 0.424 96 R N 0.361 120.930 120.500 0.116 0.000 2.680 96 R HA 0.471 4.811 4.340 0.001 0.000 0.269 96 R C -1.369 174.951 176.300 0.034 0.000 1.026 96 R CA -0.754 55.408 56.100 0.102 0.000 0.889 96 R CB 2.568 32.941 30.300 0.121 0.000 1.241 96 R HN 0.450 nan 8.270 nan 0.000 0.463 97 T N 2.375 116.919 114.554 -0.017 0.000 2.890 97 T HA 0.478 4.828 4.350 0.001 0.000 0.295 97 T C -0.242 174.239 174.700 -0.365 0.000 0.993 97 T CA -0.488 61.479 62.100 -0.222 0.000 0.979 97 T CB 0.909 69.602 68.868 -0.291 0.000 0.967 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.783 124.064 120.570 -0.482 0.000 2.328 98 I HA 0.405 4.575 4.170 0.001 0.000 0.287 98 I C -0.846 174.876 176.117 -0.659 0.000 1.012 98 I CA -0.734 60.178 61.300 -0.646 0.000 1.195 98 I CB 0.776 38.367 38.000 -0.683 0.000 1.350 98 I HN 0.532 nan 8.210 nan 0.000 0.464 99 F N 6.169 125.943 119.950 -0.294 0.000 2.391 99 F HA 0.395 4.929 4.527 0.010 0.000 0.359 99 F C -0.096 175.537 175.800 -0.279 0.000 1.122 99 F CA -0.477 57.416 58.000 -0.178 0.000 1.120 99 F CB 0.517 39.485 39.000 -0.053 0.000 1.142 99 F HN 0.222 nan 8.300 nan 0.000 0.483 100 F N 3.231 123.198 119.950 0.029 0.000 2.404 100 F HA 0.235 4.759 4.527 -0.005 0.000 0.358 100 F C 0.807 176.633 175.800 0.044 0.000 1.120 100 F CA -0.821 57.191 58.000 0.019 0.000 1.144 100 F CB 0.733 39.739 39.000 0.011 0.000 1.133 100 F HN 0.342 nan 8.300 nan 0.000 0.495 101 K N 3.963 124.464 120.400 0.168 0.000 2.473 101 K HA -0.116 4.205 4.320 0.001 0.000 0.277 101 K C -0.075 176.591 176.600 0.111 0.000 1.052 101 K CA 0.725 57.077 56.287 0.109 0.000 1.114 101 K CB 0.106 32.650 32.500 0.073 0.000 0.869 101 K HN 0.714 nan 8.250 nan 0.000 0.481 102 D N 1.885 122.328 120.400 0.071 0.000 3.041 102 D HA -0.193 4.447 4.640 0.001 0.000 0.220 102 D C -0.413 175.919 176.300 0.053 0.000 1.157 102 D CA 1.309 55.340 54.000 0.052 0.000 0.876 102 D CB -0.536 40.294 40.800 0.050 0.000 1.107 102 D HN 0.670 nan 8.370 nan 0.000 0.422 103 D N -2.281 118.153 120.400 0.056 0.000 3.057 103 D HA 0.522 5.163 4.640 0.001 0.000 0.328 103 D C 1.055 177.260 176.300 -0.159 0.000 1.317 103 D CA 0.174 54.174 54.000 -0.001 0.000 0.973 103 D CB 0.540 41.395 40.800 0.091 0.000 1.424 103 D HN 0.020 nan 8.370 nan 0.000 0.569 104 G N -0.615 107.826 108.800 -0.598 0.000 2.441 104 G HA2 0.416 4.376 3.960 0.001 0.000 0.258 104 G HA3 0.416 4.376 3.960 0.001 0.000 0.258 104 G C -0.340 174.201 174.900 -0.598 0.000 1.487 104 G CA 0.258 44.681 45.100 -1.128 0.000 1.058 104 G HN 0.734 nan 8.290 nan 0.000 0.552 105 N N -4.183 114.192 118.700 -0.542 0.000 3.043 105 N HA 0.347 5.088 4.740 0.001 0.000 0.243 105 N C -2.073 173.600 175.510 0.272 0.000 1.347 105 N CA -0.816 52.194 53.050 -0.067 0.000 0.896 105 N CB 1.130 39.475 38.487 -0.237 0.000 1.501 105 N HN 0.329 nan 8.380 nan 0.000 0.504 106 Y N 0.143 120.501 120.300 0.097 0.000 2.377 106 Y HA 0.534 5.091 4.550 0.012 0.000 0.339 106 Y C -0.214 175.661 175.900 -0.040 0.000 1.011 106 Y CA -1.083 57.083 58.100 0.110 0.000 1.093 106 Y CB 1.851 40.413 38.460 0.170 0.000 1.201 106 Y HN 0.457 nan 8.280 nan 0.000 0.455 107 K N 1.981 122.462 120.400 0.135 0.000 2.274 107 K HA 0.600 4.920 4.320 0.001 0.000 0.262 107 K C -0.430 176.202 176.600 0.055 0.000 0.961 107 K CA -0.648 55.667 56.287 0.046 0.000 0.833 107 K CB 1.694 34.207 32.500 0.021 0.000 1.102 107 K HN 0.737 nan 8.250 nan 0.000 0.436 108 T N 0.141 114.732 114.554 0.062 0.000 2.900 108 T HA 0.545 4.895 4.350 0.001 0.000 0.295 108 T C -0.723 174.017 174.700 0.067 0.000 1.044 108 T CA -1.020 61.116 62.100 0.060 0.000 0.995 108 T CB 1.861 70.785 68.868 0.093 0.000 1.072 108 T HN 0.546 nan 8.240 nan 0.000 0.473 109 R N 0.931 121.463 120.500 0.055 0.000 2.574 109 R HA 0.742 5.082 4.340 0.001 0.000 0.288 109 R C -1.655 174.683 176.300 0.063 0.000 1.004 109 R CA -0.640 55.499 56.100 0.065 0.000 0.895 109 R CB 1.911 32.240 30.300 0.048 0.000 1.191 109 R HN 1.071 nan 8.270 nan 0.000 0.444 110 A N 3.157 126.029 122.820 0.086 0.000 2.572 110 A HA 0.524 4.845 4.320 0.001 0.000 0.295 110 A C -1.503 176.118 177.584 0.062 0.000 1.072 110 A CA -0.747 51.333 52.037 0.071 0.000 0.691 110 A CB 1.957 21.009 19.000 0.086 0.000 1.291 110 A HN 0.733 nan 8.150 nan 0.000 0.404 111 E N 0.439 120.648 120.200 0.015 0.000 2.165 111 E HA 0.533 4.883 4.350 0.001 0.000 0.266 111 E C -1.451 175.081 176.600 -0.113 0.000 0.889 111 E CA -0.614 55.766 56.400 -0.033 0.000 0.756 111 E CB 2.302 31.991 29.700 -0.017 0.000 1.131 111 E HN 0.340 nan 8.360 nan 0.000 0.411 112 V N 4.496 124.240 119.914 -0.284 0.000 2.378 112 V HA 0.455 4.576 4.120 0.001 0.000 0.288 112 V C -0.364 175.468 176.094 -0.437 0.000 1.016 112 V CA -0.518 61.548 62.300 -0.390 0.000 0.840 112 V CB 0.916 32.383 31.823 -0.594 0.000 0.994 112 V HN 0.695 nan 8.190 nan 0.000 0.431 113 K N 3.273 123.508 120.400 -0.275 0.000 2.617 113 K HA 0.613 4.934 4.320 0.001 0.000 0.293 113 K C -1.543 174.936 176.600 -0.203 0.000 1.034 113 K CA -0.955 55.215 56.287 -0.196 0.000 0.884 113 K CB 1.201 33.651 32.500 -0.082 0.000 1.541 113 K HN 0.136 nan 8.250 nan 0.000 0.409 114 F N 1.555 121.475 119.950 -0.050 0.000 2.424 114 F HA 0.267 4.800 4.527 0.010 0.000 0.356 114 F C -0.087 175.692 175.800 -0.034 0.000 1.110 114 F CA 0.159 58.131 58.000 -0.046 0.000 1.161 114 F CB 1.363 40.321 39.000 -0.070 0.000 1.115 114 F HN 0.430 nan 8.300 nan 0.000 0.507 115 E N 2.830 123.116 120.200 0.144 0.000 2.183 115 E HA 0.439 4.789 4.350 0.001 0.000 0.250 115 E C 0.648 177.310 176.600 0.102 0.000 0.901 115 E CA -0.055 56.399 56.400 0.089 0.000 0.741 115 E CB 0.939 30.663 29.700 0.039 0.000 1.182 115 E HN 0.878 nan 8.360 nan 0.000 0.425 116 G N 4.279 113.134 108.800 0.090 0.000 2.609 116 G HA2 -0.387 3.573 3.960 0.001 0.000 0.288 116 G HA3 -0.387 3.573 3.960 0.001 0.000 0.288 116 G C 0.525 175.477 174.900 0.087 0.000 1.211 116 G CA 0.547 45.682 45.100 0.060 0.000 0.963 116 G HN 0.660 nan 8.290 nan 0.000 0.541 117 D N 0.081 120.539 120.400 0.097 0.000 2.469 117 D HA 0.334 4.975 4.640 0.001 0.000 0.213 117 D C 0.846 177.281 176.300 0.225 0.000 1.135 117 D CA 1.039 55.114 54.000 0.125 0.000 0.834 117 D CB -0.004 40.817 40.800 0.036 0.000 1.009 117 D HN 0.543 nan 8.370 nan 0.000 0.507 118 T N 1.454 116.111 114.554 0.173 0.000 2.907 118 T HA 0.342 4.693 4.350 0.001 0.000 0.284 118 T C -0.390 174.311 174.700 0.001 0.000 1.004 118 T CA -0.756 61.400 62.100 0.093 0.000 1.063 118 T CB 1.753 70.646 68.868 0.042 0.000 0.992 118 T HN 0.060 nan 8.240 nan 0.000 0.483 119 L N 5.026 126.165 121.223 -0.140 0.000 2.275 119 L HA 0.699 5.040 4.340 0.001 0.000 0.288 119 L C -0.454 176.329 176.870 -0.145 0.000 1.046 119 L CA -0.639 53.963 54.840 -0.395 0.000 0.805 119 L CB 0.732 42.574 42.059 -0.362 0.000 1.193 119 L HN 0.557 nan 8.230 nan 0.000 0.426 120 V N 3.186 123.015 119.914 -0.141 0.000 2.715 120 V HA 0.643 4.763 4.120 0.001 0.000 0.310 120 V C -0.741 175.317 176.094 -0.060 0.000 1.054 120 V CA -0.812 61.454 62.300 -0.056 0.000 0.928 120 V CB 1.925 33.730 31.823 -0.030 0.000 1.007 120 V HN 0.913 nan 8.190 nan 0.000 0.437 121 N N 3.057 121.754 118.700 -0.005 0.000 2.569 121 N HA 0.440 5.180 4.740 0.001 0.000 0.254 121 N C -0.759 174.767 175.510 0.027 0.000 1.004 121 N CA -0.426 52.629 53.050 0.008 0.000 0.904 121 N CB 1.394 39.917 38.487 0.061 0.000 1.165 121 N HN 0.824 nan 8.380 nan 0.000 0.513 122 R N 3.385 123.890 120.500 0.008 0.000 2.207 122 R HA 0.523 4.863 4.340 0.001 0.000 0.334 122 R C -0.448 175.863 176.300 0.019 0.000 1.013 122 R CA -0.311 55.797 56.100 0.014 0.000 0.858 122 R CB 0.668 30.969 30.300 0.002 0.000 1.094 122 R HN 0.543 nan 8.270 nan 0.000 0.457 123 I N 1.232 121.813 120.570 0.019 0.000 2.646 123 I HA 0.383 4.553 4.170 0.001 0.000 0.299 123 I C -0.440 175.665 176.117 -0.020 0.000 1.036 123 I CA -0.822 60.487 61.300 0.014 0.000 1.074 123 I CB 2.410 40.427 38.000 0.029 0.000 1.258 123 I HN 0.452 nan 8.210 nan 0.000 0.430 124 E N 5.203 125.389 120.200 -0.023 0.000 2.234 124 E HA 0.688 5.039 4.350 0.001 0.000 0.266 124 E C -1.797 174.766 176.600 -0.063 0.000 0.877 124 E CA -0.661 55.706 56.400 -0.056 0.000 0.758 124 E CB 2.495 32.174 29.700 -0.034 0.000 1.170 124 E HN 0.557 nan 8.360 nan 0.000 0.415 125 L N 3.704 124.852 121.223 -0.124 0.000 2.408 125 L HA 0.631 4.971 4.340 0.001 0.000 0.268 125 L C -1.683 175.098 176.870 -0.149 0.000 0.986 125 L CA -0.599 54.159 54.840 -0.136 0.000 0.820 125 L CB 1.454 43.394 42.059 -0.200 0.000 1.303 125 L HN 0.442 nan 8.230 nan 0.000 0.411 126 K N 3.320 123.672 120.400 -0.079 0.000 2.578 126 K HA 0.613 4.934 4.320 0.001 0.000 0.250 126 K C -0.878 175.768 176.600 0.077 0.000 0.955 126 K CA -0.539 55.735 56.287 -0.023 0.000 0.825 126 K CB 1.838 34.338 32.500 0.000 0.000 1.151 126 K HN 0.818 nan 8.250 nan 0.000 0.432 127 G N 5.236 114.127 108.800 0.152 0.000 2.372 127 G HA2 0.582 4.543 3.960 0.001 0.000 0.323 127 G HA3 0.582 4.543 3.960 0.001 0.000 0.323 127 G C -0.402 174.763 174.900 0.441 0.000 1.152 127 G CA -0.694 44.712 45.100 0.509 0.000 0.906 127 G HN 0.618 nan 8.290 nan 0.000 0.460 128 I N -0.613 120.132 120.570 0.291 0.000 2.785 128 I HA 0.627 4.797 4.170 0.001 0.000 0.302 128 I C -0.796 175.235 176.117 -0.143 0.000 1.069 128 I CA -0.911 60.452 61.300 0.104 0.000 1.045 128 I CB 2.571 40.600 38.000 0.048 0.000 1.236 128 I HN 0.444 nan 8.210 nan 0.000 0.429 129 D N 1.609 121.963 120.400 -0.077 0.000 3.017 129 D HA -0.189 4.452 4.640 0.001 0.000 0.220 129 D C -0.739 175.413 176.300 -0.247 0.000 1.141 129 D CA 1.006 54.919 54.000 -0.145 0.000 0.848 129 D CB -1.727 38.982 40.800 -0.152 0.000 1.102 129 D HN 0.489 nan 8.370 nan 0.000 0.427 130 F N 1.223 121.205 119.950 0.053 0.000 2.427 130 F HA 0.209 4.733 4.527 -0.004 0.000 0.352 130 F C 1.701 177.518 175.800 0.029 0.000 1.100 130 F CA -0.193 57.825 58.000 0.030 0.000 1.191 130 F CB 0.670 39.684 39.000 0.023 0.000 1.128 130 F HN -0.395 nan 8.300 nan 0.000 0.533 131 K N 2.005 122.501 120.400 0.161 0.000 2.436 131 K HA -0.046 4.275 4.320 0.001 0.000 0.275 131 K C 0.842 177.518 176.600 0.126 0.000 0.999 131 K CA -0.057 56.295 56.287 0.108 0.000 0.980 131 K CB 0.620 33.167 32.500 0.077 0.000 0.919 131 K HN 0.539 nan 8.250 nan 0.000 0.484 132 E N 1.242 121.499 120.200 0.096 0.000 2.347 132 E HA -0.123 4.228 4.350 0.001 0.000 0.196 132 E C 0.003 176.643 176.600 0.067 0.000 1.008 132 E CA 1.175 57.628 56.400 0.089 0.000 0.852 132 E CB 0.165 29.910 29.700 0.074 0.000 0.783 132 E HN 0.418 nan 8.360 nan 0.000 0.505 133 D N -0.630 119.805 120.400 0.059 0.000 2.720 133 D HA 0.207 4.848 4.640 0.001 0.000 0.285 133 D C 0.102 176.431 176.300 0.048 0.000 1.359 133 D CA 0.082 54.110 54.000 0.047 0.000 0.818 133 D CB 0.225 41.047 40.800 0.036 0.000 1.108 133 D HN 0.145 nan 8.370 nan 0.000 0.474 134 G N -0.162 108.673 108.800 0.059 0.000 2.553 134 G HA2 0.005 3.966 3.960 0.001 0.000 0.278 134 G HA3 0.005 3.966 3.960 0.001 0.000 0.278 134 G C 1.146 176.068 174.900 0.037 0.000 1.349 134 G CA -0.308 44.826 45.100 0.057 0.000 1.037 134 G HN 0.059 nan 8.290 nan 0.000 0.508 135 N N -0.811 117.906 118.700 0.028 0.000 2.331 135 N HA -0.067 4.673 4.740 0.001 0.000 0.180 135 N C 2.112 177.586 175.510 -0.060 0.000 1.019 135 N CA 0.696 53.751 53.050 0.007 0.000 0.881 135 N CB 0.032 38.535 38.487 0.027 0.000 0.972 135 N HN 0.389 nan 8.380 nan 0.000 0.435 136 I N 1.053 121.556 120.570 -0.112 0.000 2.272 136 I HA -0.107 4.063 4.170 0.001 0.000 0.235 136 I C 2.193 178.150 176.117 -0.267 0.000 1.071 136 I CA 0.649 61.783 61.300 -0.276 0.000 1.374 136 I CB -0.397 37.341 38.000 -0.437 0.000 1.121 136 I HN -0.064 nan 8.210 nan 0.000 0.420 137 L N 0.442 121.583 121.223 -0.137 0.000 2.265 137 L HA -0.086 4.255 4.340 0.001 0.000 0.215 137 L C 2.207 179.137 176.870 0.101 0.000 1.117 137 L CA 1.171 55.983 54.840 -0.047 0.000 0.782 137 L CB -0.964 41.110 42.059 0.024 0.000 0.914 137 L HN 0.420 nan 8.230 nan 0.000 0.441 138 G N -2.741 106.098 108.800 0.064 0.000 2.985 138 G HA2 -0.062 3.898 3.960 0.001 0.000 0.209 138 G HA3 -0.062 3.898 3.960 0.001 0.000 0.209 138 G C 0.405 175.396 174.900 0.153 0.000 1.165 138 G CA -0.280 44.874 45.100 0.089 0.000 0.776 138 G HN 0.590 nan 8.290 nan 0.000 0.541 139 H N -0.569 118.455 119.070 -0.075 0.000 2.626 139 H HA -0.134 4.423 4.556 0.001 0.000 0.317 139 H C 0.945 176.261 175.328 -0.021 0.000 1.140 139 H CA 1.046 57.056 56.048 -0.063 0.000 1.134 139 H CB -0.836 28.881 29.762 -0.075 0.000 1.486 139 H HN 0.453 nan 8.280 nan 0.000 0.417 140 K N 0.136 120.568 120.400 0.054 0.000 2.374 140 K HA 0.127 4.447 4.320 0.001 0.000 0.196 140 K C 0.485 177.120 176.600 0.058 0.000 1.023 140 K CA -0.203 56.118 56.287 0.056 0.000 1.103 140 K CB 0.586 33.114 32.500 0.047 0.000 0.848 140 K HN 0.009 nan 8.250 nan 0.000 0.528 141 L N 2.021 123.270 121.223 0.043 0.000 2.439 141 L HA 0.045 4.386 4.340 0.001 0.000 0.269 141 L C 0.471 177.410 176.870 0.115 0.000 1.179 141 L CA 0.586 55.470 54.840 0.073 0.000 0.828 141 L CB 0.472 42.556 42.059 0.043 0.000 1.106 141 L HN 0.058 nan 8.230 nan 0.000 0.467 142 E N 0.659 120.941 120.200 0.136 0.000 2.280 142 E HA 0.067 4.417 4.350 0.001 0.000 0.264 142 E C -1.112 175.627 176.600 0.231 0.000 1.064 142 E CA -0.634 55.863 56.400 0.162 0.000 0.900 142 E CB 0.755 30.531 29.700 0.128 0.000 1.123 142 E HN 0.380 nan 8.360 nan 0.000 0.418 143 Y N 3.485 123.847 120.300 0.103 0.000 2.667 143 Y HA 0.097 4.646 4.550 -0.002 0.000 0.340 143 Y C -0.830 175.146 175.900 0.126 0.000 1.303 143 Y CA -0.261 57.908 58.100 0.116 0.000 1.769 143 Y CB -0.973 37.537 38.460 0.083 0.000 1.804 143 Y HN 0.470 nan 8.280 nan 0.000 0.451 144 N N 0.054 118.776 118.700 0.038 0.000 3.106 144 N HA 0.385 5.126 4.740 0.001 0.000 0.253 144 N C -2.323 173.300 175.510 0.188 0.000 1.506 144 N CA -0.954 52.116 53.050 0.034 0.000 0.876 144 N CB 1.311 39.837 38.487 0.065 0.000 1.452 144 N HN 0.031 nan 8.380 nan 0.000 0.542 145 Y N -0.904 119.395 120.300 -0.001 0.000 2.588 145 Y HA 0.549 5.099 4.550 0.001 0.000 0.343 145 Y C -1.054 174.855 175.900 0.015 0.000 1.065 145 Y CA -0.752 57.386 58.100 0.064 0.000 1.038 145 Y CB 1.983 40.483 38.460 0.067 0.000 1.297 145 Y HN 0.626 nan 8.280 nan 0.000 0.467 146 N N 0.154 118.756 118.700 -0.163 0.000 2.563 146 N HA 0.453 5.193 4.740 0.001 0.000 0.288 146 N C -1.237 174.021 175.510 -0.420 0.000 1.246 146 N CA -0.628 52.259 53.050 -0.271 0.000 0.946 146 N CB 1.646 39.916 38.487 -0.361 0.000 1.213 146 N HN 0.440 nan 8.380 nan 0.000 0.578 147 S N -0.659 114.778 115.700 -0.438 0.000 2.617 147 S HA 0.500 4.970 4.470 0.001 0.000 0.283 147 S C -0.834 173.398 174.600 -0.613 0.000 1.189 147 S CA -0.416 57.581 58.200 -0.338 0.000 1.036 147 S CB 0.493 63.610 63.200 -0.139 0.000 1.014 147 S HN 0.475 nan 8.310 nan 0.000 0.522 148 H N 0.157 119.230 119.070 0.004 0.000 2.990 148 H HA 0.474 5.031 4.556 0.002 0.000 0.343 148 H C -1.192 174.114 175.328 -0.037 0.000 1.270 148 H CA -0.922 55.118 56.048 -0.012 0.000 1.118 148 H CB 1.166 30.920 29.762 -0.013 0.000 1.861 148 H HN 0.522 nan 8.280 nan 0.000 0.544 149 N N -0.098 118.671 118.700 0.116 0.000 2.314 149 N HA 0.495 5.235 4.740 0.001 0.000 0.294 149 N C -1.547 173.899 175.510 -0.107 0.000 1.029 149 N CA -0.698 52.360 53.050 0.013 0.000 0.845 149 N CB 2.616 41.115 38.487 0.020 0.000 1.321 149 N HN 0.133 nan 8.380 nan 0.000 0.481 150 V N 2.822 122.577 119.914 -0.266 0.000 2.347 150 V HA 0.289 4.409 4.120 0.001 0.000 0.280 150 V C -0.838 175.122 176.094 -0.223 0.000 1.021 150 V CA -0.574 61.527 62.300 -0.332 0.000 0.847 150 V CB -0.194 31.311 31.823 -0.531 0.000 0.990 150 V HN 0.592 nan 8.190 nan 0.000 0.444 151 Y N 5.129 125.462 120.300 0.055 0.000 2.313 151 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 151 Y C 0.301 176.199 175.900 -0.003 0.000 1.071 151 Y CA -0.282 57.849 58.100 0.051 0.000 1.169 151 Y CB 1.206 39.688 38.460 0.037 0.000 1.192 151 Y HN 0.455 nan 8.280 nan 0.000 0.487 152 I N 5.198 125.744 120.570 -0.039 0.000 2.608 152 I HA 0.556 4.726 4.170 0.001 0.000 0.295 152 I C -0.604 175.444 176.117 -0.115 0.000 1.049 152 I CA -0.950 60.272 61.300 -0.130 0.000 1.063 152 I CB 1.922 39.713 38.000 -0.349 0.000 1.248 152 I HN 0.610 nan 8.210 nan 0.000 0.424 153 M N 3.963 123.528 119.600 -0.059 0.000 2.520 153 M HA 0.827 5.308 4.480 0.001 0.000 0.283 153 M C -1.489 174.780 176.300 -0.052 0.000 1.237 153 M CA -0.705 54.582 55.300 -0.021 0.000 0.885 153 M CB 2.125 34.736 32.600 0.018 0.000 1.727 153 M HN 0.495 nan 8.290 nan 0.000 0.468 154 A N 1.187 123.988 122.820 -0.031 0.000 2.407 154 A HA 0.431 4.751 4.320 0.001 0.000 0.248 154 A C -0.696 176.852 177.584 -0.061 0.000 1.082 154 A CA -0.018 51.979 52.037 -0.067 0.000 0.785 154 A CB 0.165 19.150 19.000 -0.025 0.000 1.020 154 A HN 0.817 nan 8.150 nan 0.000 0.489 155 D N 1.477 121.821 120.400 -0.094 0.000 2.432 155 D HA 0.236 4.876 4.640 0.001 0.000 0.265 155 D C 0.663 176.930 176.300 -0.055 0.000 1.160 155 D CA -0.322 53.642 54.000 -0.061 0.000 0.911 155 D CB 0.409 41.167 40.800 -0.070 0.000 1.052 155 D HN 0.511 nan 8.370 nan 0.000 0.508 156 K N 1.052 121.433 120.400 -0.032 0.000 2.360 156 K HA -0.164 4.157 4.320 0.001 0.000 0.201 156 K C 1.640 178.232 176.600 -0.013 0.000 1.046 156 K CA 0.806 57.081 56.287 -0.020 0.000 0.940 156 K CB 0.363 32.859 32.500 -0.007 0.000 0.748 156 K HN 0.442 nan 8.250 nan 0.000 0.465 157 Q N 0.971 120.764 119.800 -0.011 0.000 2.096 157 Q HA -0.078 4.262 4.340 0.001 0.000 0.197 157 Q C 1.156 177.155 176.000 -0.002 0.000 0.964 157 Q CA 1.018 56.818 55.803 -0.004 0.000 0.838 157 Q CB 0.396 29.133 28.738 -0.001 0.000 0.906 157 Q HN 0.085 nan 8.270 nan 0.000 0.444 158 K N 0.779 121.173 120.400 -0.010 0.000 2.444 158 K HA 0.014 4.334 4.320 0.001 0.000 0.193 158 K C 0.122 176.718 176.600 -0.007 0.000 1.024 158 K CA 0.128 56.413 56.287 -0.004 0.000 1.077 158 K CB -0.027 32.468 32.500 -0.007 0.000 0.833 158 K HN 0.218 nan 8.250 nan 0.000 0.517 159 N N 0.720 119.410 118.700 -0.018 0.000 2.727 159 N HA -0.180 4.561 4.740 0.001 0.000 0.251 159 N C -0.271 175.207 175.510 -0.054 0.000 1.040 159 N CA 0.970 54.013 53.050 -0.012 0.000 0.712 159 N CB -0.900 37.605 38.487 0.030 0.000 0.912 159 N HN 0.484 nan 8.380 nan 0.000 0.545 160 G N -0.878 107.815 108.800 -0.180 0.000 2.933 160 G HA2 0.702 4.663 3.960 0.001 0.000 0.203 160 G HA3 0.702 4.663 3.960 0.001 0.000 0.203 160 G C -0.752 173.820 174.900 -0.545 0.000 1.170 160 G CA -0.226 44.591 45.100 -0.472 0.000 0.880 160 G HN 0.677 nan 8.290 nan 0.000 0.573 161 I N -2.531 117.690 120.570 -0.583 0.000 2.994 161 I HA 0.797 4.967 4.170 0.001 0.000 0.306 161 I C -1.541 174.460 176.117 -0.193 0.000 1.195 161 I CA -1.143 59.921 61.300 -0.392 0.000 1.001 161 I CB 2.564 40.251 38.000 -0.523 0.000 1.244 161 I HN 0.325 nan 8.210 nan 0.000 0.437 162 K N 2.401 122.748 120.400 -0.089 0.000 2.318 162 K HA 0.841 5.161 4.320 0.001 0.000 0.249 162 K C -1.519 175.109 176.600 0.048 0.000 0.942 162 K CA -0.848 55.443 56.287 0.006 0.000 0.808 162 K CB 2.940 35.459 32.500 0.032 0.000 1.189 162 K HN 0.478 nan 8.250 nan 0.000 0.428 163 V N 1.817 121.800 119.914 0.115 0.000 2.808 163 V HA 0.407 4.527 4.120 0.001 0.000 0.308 163 V C -0.990 175.219 176.094 0.192 0.000 1.099 163 V CA -0.999 61.402 62.300 0.169 0.000 0.920 163 V CB 2.020 33.976 31.823 0.220 0.000 1.014 163 V HN 0.861 nan 8.190 nan 0.000 0.425 164 N N 3.276 122.100 118.700 0.207 0.000 2.235 164 N HA 0.772 5.513 4.740 0.001 0.000 0.293 164 N C -1.638 174.030 175.510 0.263 0.000 1.083 164 N CA -0.218 52.875 53.050 0.072 0.000 0.801 164 N CB 3.172 41.636 38.487 -0.038 0.000 1.559 164 N HN 0.664 nan 8.380 nan 0.000 0.472 165 F N -0.170 119.725 119.950 -0.092 0.000 2.842 165 F HA 0.505 5.030 4.527 -0.005 0.000 0.319 165 F C -1.942 173.801 175.800 -0.094 0.000 1.159 165 F CA -1.009 56.959 58.000 -0.053 0.000 0.902 165 F CB 1.079 40.050 39.000 -0.049 0.000 1.311 165 F HN 0.361 nan 8.300 nan 0.000 0.453 166 K N 0.925 121.374 120.400 0.081 0.000 2.422 166 K HA 0.723 5.043 4.320 0.001 0.000 0.251 166 K C -1.596 174.946 176.600 -0.096 0.000 0.933 166 K CA -0.455 55.798 56.287 -0.058 0.000 0.798 166 K CB 2.361 34.843 32.500 -0.029 0.000 1.238 166 K HN 1.011 nan 8.250 nan 0.000 0.428 167 T N 0.503 114.917 114.554 -0.232 0.000 2.841 167 T HA 0.528 4.878 4.350 0.001 0.000 0.283 167 T C -0.459 173.975 174.700 -0.443 0.000 1.000 167 T CA -0.994 60.773 62.100 -0.555 0.000 0.977 167 T CB 1.258 69.720 68.868 -0.676 0.000 0.979 167 T HN 0.549 nan 8.240 nan 0.000 0.446 168 R N 2.300 122.642 120.500 -0.263 0.000 2.294 168 R HA 0.428 4.768 4.340 0.001 0.000 0.319 168 R C -0.469 175.603 176.300 -0.381 0.000 0.984 168 R CA -0.854 55.118 56.100 -0.214 0.000 0.861 168 R CB 0.798 31.066 30.300 -0.053 0.000 1.104 168 R HN 0.674 nan 8.270 nan 0.000 0.451 169 H N 2.091 121.172 119.070 0.019 0.000 2.539 169 H HA 0.230 4.787 4.556 0.000 0.000 0.332 169 H C -0.398 174.950 175.328 0.033 0.000 1.031 169 H CA -0.965 55.088 56.048 0.008 0.000 1.206 169 H CB 1.389 31.192 29.762 0.068 0.000 1.446 169 H HN 0.412 nan 8.280 nan 0.000 0.496 170 N N 3.004 121.778 118.700 0.124 0.000 2.518 170 N HA 0.162 4.902 4.740 0.001 0.000 0.266 170 N C 0.272 175.845 175.510 0.106 0.000 1.196 170 N CA 0.095 53.199 53.050 0.091 0.000 0.947 170 N CB 1.271 39.797 38.487 0.064 0.000 1.098 170 N HN 0.484 nan 8.380 nan 0.000 0.450 171 I N 1.000 121.621 120.570 0.085 0.000 2.493 171 I HA 0.133 4.303 4.170 0.001 0.000 0.298 171 I C 1.436 177.593 176.117 0.065 0.000 0.998 171 I CA -0.600 60.747 61.300 0.078 0.000 1.137 171 I CB 1.769 39.812 38.000 0.072 0.000 1.310 171 I HN 0.450 nan 8.210 nan 0.000 0.445 172 E N 2.385 122.623 120.200 0.064 0.000 2.147 172 E HA -0.286 4.064 4.350 0.001 0.000 0.199 172 E C 1.185 177.813 176.600 0.046 0.000 1.005 172 E CA 1.879 58.313 56.400 0.056 0.000 0.810 172 E CB -0.044 29.689 29.700 0.055 0.000 0.736 172 E HN 0.761 nan 8.360 nan 0.000 0.460 173 D N -1.027 119.399 120.400 0.043 0.000 2.350 173 D HA -0.083 4.558 4.640 0.001 0.000 0.216 173 D C 1.397 177.717 176.300 0.033 0.000 0.968 173 D CA 1.223 55.244 54.000 0.035 0.000 0.894 173 D CB 0.179 40.999 40.800 0.034 0.000 0.909 173 D HN 0.311 nan 8.370 nan 0.000 0.520 174 G N -0.419 108.404 108.800 0.037 0.000 2.284 174 G HA2 -0.239 3.722 3.960 0.001 0.000 0.201 174 G HA3 -0.239 3.722 3.960 0.001 0.000 0.201 174 G C 0.553 175.473 174.900 0.034 0.000 0.998 174 G CA 0.370 45.490 45.100 0.033 0.000 0.651 174 G HN 0.769 nan 8.290 nan 0.000 0.489 175 S N -0.721 115.001 115.700 0.038 0.000 2.596 175 S HA 0.785 5.255 4.470 0.001 0.000 0.262 175 S C 0.103 174.732 174.600 0.048 0.000 1.218 175 S CA 0.069 58.293 58.200 0.039 0.000 0.998 175 S CB 1.992 65.217 63.200 0.041 0.000 1.060 175 S HN 1.105 nan 8.310 nan 0.000 0.552 176 V N 1.109 121.054 119.914 0.052 0.000 2.789 176 V HA 0.538 4.658 4.120 0.001 0.000 0.311 176 V C -1.087 175.059 176.094 0.088 0.000 1.073 176 V CA -0.620 61.718 62.300 0.064 0.000 0.921 176 V CB 1.988 33.835 31.823 0.039 0.000 1.009 176 V HN 0.910 nan 8.190 nan 0.000 0.426 177 Q N 3.249 123.130 119.800 0.135 0.000 2.325 177 Q HA 0.614 4.954 4.340 0.001 0.000 0.262 177 Q C -1.514 174.608 176.000 0.204 0.000 0.968 177 Q CA -0.285 55.633 55.803 0.193 0.000 0.877 177 Q CB 1.483 30.376 28.738 0.258 0.000 1.253 177 Q HN 0.517 nan 8.270 nan 0.000 0.448 178 L N 2.308 123.616 121.223 0.141 0.000 2.360 178 L HA 0.905 5.245 4.340 0.001 0.000 0.271 178 L C -0.655 176.228 176.870 0.021 0.000 1.057 178 L CA -0.493 54.382 54.840 0.058 0.000 0.803 178 L CB 1.663 43.733 42.059 0.019 0.000 1.207 178 L HN 0.785 nan 8.230 nan 0.000 0.445 179 A N 1.562 124.318 122.820 -0.108 0.000 2.476 179 A HA 0.449 4.769 4.320 0.001 0.000 0.280 179 A C -1.039 176.391 177.584 -0.257 0.000 1.081 179 A CA -0.661 51.154 52.037 -0.371 0.000 0.753 179 A CB 0.586 19.211 19.000 -0.624 0.000 1.248 179 A HN 0.591 nan 8.150 nan 0.000 0.424 180 D N 1.313 121.592 120.400 -0.202 0.000 2.308 180 D HA 0.374 5.014 4.640 0.001 0.000 0.251 180 D C -0.738 175.357 176.300 -0.342 0.000 1.127 180 D CA 0.626 54.518 54.000 -0.179 0.000 0.876 180 D CB 0.617 41.418 40.800 0.001 0.000 1.176 180 D HN 0.585 nan 8.370 nan 0.000 0.446 181 H N 1.891 120.544 119.070 -0.695 0.000 2.466 181 H HA 0.315 4.869 4.556 -0.003 0.000 0.338 181 H C -0.865 174.037 175.328 -0.709 0.000 1.091 181 H CA -0.349 55.266 56.048 -0.722 0.000 1.207 181 H CB 0.760 29.738 29.762 -1.307 0.000 1.466 181 H HN 0.268 nan 8.280 nan 0.000 0.493 182 Y N 1.744 122.039 120.300 -0.008 0.000 2.326 182 Y HA 0.284 4.832 4.550 -0.003 0.000 0.331 182 Y C -0.014 175.931 175.900 0.074 0.000 0.962 182 Y CA -0.629 57.509 58.100 0.064 0.000 1.167 182 Y CB 1.549 40.073 38.460 0.107 0.000 1.148 182 Y HN 0.564 nan 8.280 nan 0.000 0.463 183 Q N 3.103 123.027 119.800 0.206 0.000 2.423 183 Q HA 0.647 4.987 4.340 0.001 0.000 0.278 183 Q C -1.763 174.333 176.000 0.160 0.000 1.097 183 Q CA -1.025 54.895 55.803 0.196 0.000 0.809 183 Q CB 2.839 31.724 28.738 0.244 0.000 1.391 183 Q HN 0.734 nan 8.270 nan 0.000 0.428 184 Q N 2.180 122.062 119.800 0.138 0.000 2.309 184 Q HA 0.496 4.837 4.340 0.001 0.000 0.273 184 Q C -2.006 174.050 176.000 0.095 0.000 1.040 184 Q CA -0.507 55.344 55.803 0.081 0.000 0.834 184 Q CB 2.042 30.820 28.738 0.067 0.000 1.345 184 Q HN 0.713 nan 8.270 nan 0.000 0.414 185 N N 0.938 119.648 118.700 0.017 0.000 2.258 185 N HA 0.691 5.431 4.740 0.001 0.000 0.299 185 N C -1.816 173.712 175.510 0.029 0.000 1.047 185 N CA -0.355 52.747 53.050 0.087 0.000 0.814 185 N CB 2.373 40.893 38.487 0.055 0.000 1.413 185 N HN 0.665 nan 8.380 nan 0.000 0.478 186 T N -1.486 113.197 114.554 0.216 0.000 2.909 186 T HA 0.614 4.965 4.350 0.001 0.000 0.299 186 T C -3.060 171.853 174.700 0.354 0.000 1.073 186 T CA -1.894 60.332 62.100 0.209 0.000 0.999 186 T CB 2.329 71.268 68.868 0.118 0.000 1.098 186 T HN 0.170 nan 8.240 nan 0.000 0.477 187 P HA 0.383 nan 4.420 nan 0.000 0.274 187 P C 0.371 177.780 177.300 0.182 0.000 1.231 187 P CA -0.599 62.673 63.100 0.287 0.000 0.790 187 P CB 1.362 33.201 31.700 0.232 0.000 0.951 188 I N 0.541 121.199 120.570 0.146 0.000 2.494 188 I HA 0.049 4.220 4.170 0.001 0.000 0.250 188 I C 1.675 177.836 176.117 0.073 0.000 1.112 188 I CA 0.669 62.026 61.300 0.095 0.000 1.438 188 I CB -0.602 37.440 38.000 0.070 0.000 1.111 188 I HN 0.439 nan 8.210 nan 0.000 0.431 189 G N 0.318 109.160 108.800 0.070 0.000 2.606 189 G HA2 0.005 3.966 3.960 0.001 0.000 0.252 189 G HA3 0.005 3.966 3.960 0.001 0.000 0.252 189 G C 0.008 174.939 174.900 0.051 0.000 1.206 189 G CA -0.241 44.890 45.100 0.052 0.000 0.861 189 G HN 0.205 nan 8.290 nan 0.000 0.561 190 D N 0.154 120.576 120.400 0.038 0.000 2.339 190 D HA 0.086 4.726 4.640 0.001 0.000 0.217 190 D C 1.517 177.834 176.300 0.029 0.000 1.050 190 D CA 0.201 54.221 54.000 0.034 0.000 0.856 190 D CB 0.415 41.231 40.800 0.026 0.000 0.922 190 D HN 0.404 nan 8.370 nan 0.000 0.518 191 G N 2.281 111.097 108.800 0.027 0.000 2.572 191 G HA2 0.331 4.291 3.960 0.001 0.000 0.261 191 G HA3 0.331 4.291 3.960 0.001 0.000 0.261 191 G C -2.176 172.738 174.900 0.024 0.000 1.197 191 G CA -0.745 44.367 45.100 0.019 0.000 0.870 191 G HN -0.062 nan 8.290 nan 0.000 0.548 192 P HA 0.285 nan 4.420 nan 0.000 0.281 192 P C 0.096 177.404 177.300 0.012 0.000 1.252 192 P CA -0.221 62.889 63.100 0.017 0.000 0.778 192 P CB 1.427 33.130 31.700 0.006 0.000 0.895 193 V N 1.609 121.545 119.914 0.038 0.000 3.267 193 V HA 0.508 4.629 4.120 0.001 0.000 0.317 193 V C -0.283 175.830 176.094 0.032 0.000 1.131 193 V CA -1.128 61.192 62.300 0.034 0.000 1.031 193 V CB 1.132 33.034 31.823 0.132 0.000 1.159 193 V HN 0.191 nan 8.190 nan 0.000 0.454 194 L N 1.874 123.108 121.223 0.019 0.000 2.264 194 L HA 0.530 4.870 4.340 0.001 0.000 0.289 194 L C -0.354 176.546 176.870 0.050 0.000 1.044 194 L CA -0.316 54.512 54.840 -0.019 0.000 0.807 194 L CB 0.636 42.633 42.059 -0.103 0.000 1.192 194 L HN 0.581 nan 8.230 nan 0.000 0.425 195 L N 7.665 128.894 121.223 0.010 0.000 2.275 195 L HA 0.572 4.912 4.340 0.001 0.000 0.288 195 L C -1.894 175.000 176.870 0.039 0.000 1.046 195 L CA -1.379 53.468 54.840 0.010 0.000 0.805 195 L CB 1.068 43.124 42.059 -0.004 0.000 1.193 195 L HN 0.473 nan 8.230 nan 0.000 0.426 196 P HA 0.299 nan 4.420 nan 0.000 0.281 196 P C -1.045 176.469 177.300 0.357 0.000 1.264 196 P CA -0.650 62.662 63.100 0.354 0.000 0.824 196 P CB 1.443 33.424 31.700 0.469 0.000 1.092 197 D N 0.206 120.920 120.400 0.523 0.000 2.383 197 D HA 0.192 4.833 4.640 0.001 0.000 0.248 197 D C 0.175 176.601 176.300 0.210 0.000 1.170 197 D CA 0.008 54.140 54.000 0.220 0.000 0.977 197 D CB 0.109 40.955 40.800 0.076 0.000 1.120 197 D HN 0.236 nan 8.370 nan 0.000 0.481 198 N N 1.625 120.406 118.700 0.136 0.000 2.412 198 N HA 0.118 4.858 4.740 0.001 0.000 0.254 198 N C 0.084 175.720 175.510 0.209 0.000 1.232 198 N CA 0.483 53.613 53.050 0.133 0.000 0.880 198 N CB 0.186 38.740 38.487 0.112 0.000 1.076 198 N HN 0.508 nan 8.380 nan 0.000 0.458 199 H N -1.207 117.930 119.070 0.112 0.000 2.849 199 H HA 0.345 4.901 4.556 0.000 0.000 0.271 199 H C -1.492 173.906 175.328 0.116 0.000 1.461 199 H CA -0.846 55.263 56.048 0.101 0.000 1.146 199 H CB 0.602 30.335 29.762 -0.049 0.000 1.834 199 H HN 0.518 nan 8.280 nan 0.000 0.555 200 Y N -0.244 119.971 120.300 -0.142 0.000 2.655 200 Y HA 0.718 5.267 4.550 -0.001 0.000 0.336 200 Y C -1.986 173.786 175.900 -0.213 0.000 1.154 200 Y CA -1.556 56.306 58.100 -0.397 0.000 1.055 200 Y CB 1.270 39.160 38.460 -0.950 0.000 1.295 200 Y HN 0.596 nan 8.280 nan 0.000 0.465 201 L N 2.249 123.295 121.223 -0.294 0.000 2.341 201 L HA 0.584 4.925 4.340 0.001 0.000 0.278 201 L C -0.217 176.533 176.870 -0.199 0.000 1.005 201 L CA -1.041 53.620 54.840 -0.299 0.000 0.818 201 L CB 2.156 44.096 42.059 -0.197 0.000 1.259 201 L HN 0.793 nan 8.230 nan 0.000 0.418 202 S N 1.618 117.204 115.700 -0.190 0.000 2.438 202 S HA 0.562 5.033 4.470 0.001 0.000 0.293 202 S C -0.207 174.371 174.600 -0.037 0.000 1.141 202 S CA -0.464 57.705 58.200 -0.053 0.000 1.080 202 S CB 0.499 63.674 63.200 -0.042 0.000 0.978 202 S HN 0.676 nan 8.310 nan 0.000 0.479 203 T N 2.893 117.446 114.554 -0.002 0.000 2.841 203 T HA 0.707 5.057 4.350 0.001 0.000 0.283 203 T C -1.114 173.632 174.700 0.076 0.000 1.000 203 T CA -0.891 61.230 62.100 0.035 0.000 0.977 203 T CB 1.489 70.371 68.868 0.023 0.000 0.979 203 T HN 0.576 nan 8.240 nan 0.000 0.446 204 Q N 1.404 121.273 119.800 0.115 0.000 2.323 204 Q HA 0.723 5.063 4.340 0.001 0.000 0.271 204 Q C -1.164 174.931 176.000 0.159 0.000 1.048 204 Q CA -0.778 55.100 55.803 0.125 0.000 0.792 204 Q CB 2.735 31.537 28.738 0.107 0.000 1.280 204 Q HN 0.813 nan 8.270 nan 0.000 0.441 205 S N 0.530 116.320 115.700 0.151 0.000 2.569 205 S HA 0.939 5.410 4.470 0.001 0.000 0.280 205 S C -1.373 173.279 174.600 0.086 0.000 1.111 205 S CA -0.948 57.310 58.200 0.096 0.000 0.887 205 S CB 1.905 65.123 63.200 0.031 0.000 1.095 205 S HN 0.671 nan 8.310 nan 0.000 0.476 206 A N 1.963 124.800 122.820 0.028 0.000 2.398 206 A HA 0.783 5.104 4.320 0.001 0.000 0.301 206 A C -1.261 176.284 177.584 -0.066 0.000 1.041 206 A CA -0.657 51.385 52.037 0.009 0.000 0.711 206 A CB 0.727 19.749 19.000 0.036 0.000 1.240 206 A HN 0.738 nan 8.150 nan 0.000 0.420 207 L N 2.377 123.519 121.223 -0.134 0.000 2.307 207 L HA 0.767 5.107 4.340 0.001 0.000 0.284 207 L C 0.551 177.338 176.870 -0.137 0.000 1.023 207 L CA -0.377 54.297 54.840 -0.276 0.000 0.810 207 L CB 1.746 43.389 42.059 -0.693 0.000 1.231 207 L HN 0.914 nan 8.230 nan 0.000 0.423 208 S N 2.740 118.449 115.700 0.015 0.000 2.819 208 S HA 0.691 5.161 4.470 0.001 0.000 0.299 208 S C -1.376 173.294 174.600 0.116 0.000 1.192 208 S CA -0.950 57.342 58.200 0.153 0.000 0.847 208 S CB 2.674 65.911 63.200 0.061 0.000 1.224 208 S HN 0.458 nan 8.310 nan 0.000 0.537 209 K N 0.796 121.223 120.400 0.045 0.000 2.435 209 K HA 0.458 4.778 4.320 0.001 0.000 0.251 209 K C -1.869 174.793 176.600 0.104 0.000 0.954 209 K CA -0.565 55.694 56.287 -0.046 0.000 0.820 209 K CB 1.729 34.176 32.500 -0.088 0.000 1.292 209 K HN 0.773 nan 8.250 nan 0.000 0.436 210 D N 3.123 123.723 120.400 0.334 0.000 2.359 210 D HA 0.166 4.806 4.640 0.001 0.000 0.230 210 D C -1.407 174.988 176.300 0.159 0.000 1.118 210 D CA -2.185 51.942 54.000 0.210 0.000 0.844 210 D CB 1.307 42.198 40.800 0.151 0.000 1.059 210 D HN 0.088 nan 8.370 nan 0.000 0.493 211 P HA -0.114 nan 4.420 nan 0.000 0.219 211 P C 0.291 177.600 177.300 0.014 0.000 1.146 211 P CA 0.695 63.822 63.100 0.046 0.000 0.808 211 P CB 0.436 32.154 31.700 0.030 0.000 0.779 212 N N 0.183 118.878 118.700 -0.008 0.000 2.322 212 N HA 0.036 4.777 4.740 0.001 0.000 0.216 212 N C 0.095 175.560 175.510 -0.075 0.000 1.144 212 N CA 0.318 53.349 53.050 -0.032 0.000 0.830 212 N CB 0.045 38.514 38.487 -0.029 0.000 1.034 212 N HN 0.233 nan 8.380 nan 0.000 0.484 213 E N 0.923 121.052 120.200 -0.119 0.000 2.145 213 E HA 0.240 4.591 4.350 0.001 0.000 0.270 213 E C 0.478 176.969 176.600 -0.182 0.000 0.906 213 E CA -0.453 55.786 56.400 -0.267 0.000 0.761 213 E CB 0.866 30.140 29.700 -0.710 0.000 1.116 213 E HN -0.253 nan 8.360 nan 0.000 0.408 214 K N 3.017 123.345 120.400 -0.119 0.000 2.211 214 K HA 0.173 4.493 4.320 0.001 0.000 0.201 214 K C 0.301 176.893 176.600 -0.013 0.000 1.052 214 K CA 0.413 56.675 56.287 -0.042 0.000 0.973 214 K CB 0.022 32.507 32.500 -0.025 0.000 0.766 214 K HN 0.409 nan 8.250 nan 0.000 0.466 215 R N 1.655 122.132 120.500 -0.039 0.000 2.679 215 R HA 0.048 4.389 4.340 0.001 0.000 0.269 215 R C -0.009 176.395 176.300 0.174 0.000 1.076 215 R CA -0.412 55.715 56.100 0.044 0.000 1.160 215 R CB 0.197 30.519 30.300 0.036 0.000 1.054 215 R HN -0.053 nan 8.270 nan 0.000 0.507 216 D N 1.910 122.460 120.400 0.250 0.000 2.371 216 D HA 0.016 4.656 4.640 0.001 0.000 0.256 216 D C -0.430 176.245 176.300 0.625 0.000 1.193 216 D CA 0.560 54.806 54.000 0.410 0.000 0.881 216 D CB 0.321 41.297 40.800 0.292 0.000 1.143 216 D HN 0.519 nan 8.370 nan 0.000 0.473 217 H N 1.638 120.899 119.070 0.319 0.000 2.933 217 H HA 0.593 5.148 4.556 -0.001 0.000 0.310 217 H C -1.517 173.442 175.328 -0.615 0.000 1.351 217 H CA -1.164 54.887 56.048 0.004 0.000 1.137 217 H CB 1.025 30.781 29.762 -0.010 0.000 1.853 217 H HN 0.414 nan 8.280 nan 0.000 0.539 218 M N 1.802 120.868 119.600 -0.890 0.000 2.365 218 M HA 0.472 4.953 4.480 0.001 0.000 0.287 218 M C -2.146 173.974 176.300 -0.301 0.000 1.154 218 M CA -0.677 54.152 55.300 -0.786 0.000 0.941 218 M CB 2.214 34.118 32.600 -1.159 0.000 1.704 218 M HN 0.395 nan 8.290 nan 0.000 0.479 219 V N 4.479 124.288 119.914 -0.175 0.000 2.581 219 V HA 0.734 4.854 4.120 0.001 0.000 0.303 219 V C -1.055 174.987 176.094 -0.087 0.000 1.041 219 V CA -0.755 61.481 62.300 -0.106 0.000 0.907 219 V CB 1.827 33.616 31.823 -0.057 0.000 0.994 219 V HN 0.807 nan 8.190 nan 0.000 0.442 220 L N 4.758 125.927 121.223 -0.089 0.000 2.436 220 L HA 0.763 5.104 4.340 0.001 0.000 0.268 220 L C -1.495 175.316 176.870 -0.098 0.000 0.974 220 L CA -0.384 54.412 54.840 -0.074 0.000 0.826 220 L CB 1.794 43.856 42.059 0.006 0.000 1.291 220 L HN 0.618 nan 8.230 nan 0.000 0.406 221 L N 4.105 125.275 121.223 -0.088 0.000 2.341 221 L HA 0.714 5.054 4.340 0.001 0.000 0.278 221 L C -0.983 175.820 176.870 -0.112 0.000 1.005 221 L CA 0.198 54.968 54.840 -0.116 0.000 0.818 221 L CB 1.682 43.713 42.059 -0.046 0.000 1.259 221 L HN 0.819 nan 8.230 nan 0.000 0.418 222 E N 3.287 123.340 120.200 -0.245 0.000 2.343 222 E HA 0.517 4.867 4.350 0.001 0.000 0.278 222 E C -1.970 174.399 176.600 -0.385 0.000 0.910 222 E CA -0.544 55.754 56.400 -0.170 0.000 0.757 222 E CB 1.646 31.285 29.700 -0.103 0.000 1.218 222 E HN 0.492 nan 8.360 nan 0.000 0.435 223 F N 2.076 122.025 119.950 -0.001 0.000 2.518 223 F HA 0.477 5.006 4.527 0.004 0.000 0.323 223 F C -0.728 175.066 175.800 -0.010 0.000 1.129 223 F CA -0.702 57.300 58.000 0.004 0.000 0.920 223 F CB 1.954 40.956 39.000 0.003 0.000 1.160 223 F HN 0.107 nan 8.300 nan 0.000 0.440 224 V N 1.967 121.962 119.914 0.134 0.000 2.525 224 V HA 0.646 4.767 4.120 0.001 0.000 0.299 224 V C -0.621 175.476 176.094 0.005 0.000 1.034 224 V CA -0.642 61.679 62.300 0.034 0.000 0.863 224 V CB 1.732 33.543 31.823 -0.021 0.000 0.999 224 V HN 0.782 nan 8.190 nan 0.000 0.423 225 T N 3.317 117.832 114.554 -0.065 0.000 2.886 225 T HA 0.748 5.099 4.350 0.001 0.000 0.292 225 T C 0.094 174.615 174.700 -0.298 0.000 1.012 225 T CA -0.328 61.690 62.100 -0.137 0.000 0.982 225 T CB 1.909 70.730 68.868 -0.078 0.000 1.018 225 T HN 1.008 nan 8.240 nan 0.000 0.451 226 A N 2.106 124.641 122.820 -0.475 0.000 2.340 226 A HA 0.912 5.232 4.320 0.001 0.000 0.268 226 A C 0.257 177.507 177.584 -0.556 0.000 1.100 226 A CA -0.247 51.365 52.037 -0.708 0.000 0.803 226 A CB 0.130 18.232 19.000 -1.497 0.000 1.043 226 A HN 1.338 nan 8.150 nan 0.000 0.488 227 A N -0.277 122.170 122.820 -0.623 0.000 2.540 227 A HA 0.753 5.074 4.320 0.001 0.000 0.291 227 A C 0.446 177.757 177.584 -0.456 0.000 1.083 227 A CA 0.041 51.759 52.037 -0.531 0.000 0.650 227 A CB -0.027 18.632 19.000 -0.569 0.000 1.292 227 A HN 2.656 nan 8.150 nan 0.000 0.435 228 G N -1.228 107.523 108.800 -0.081 0.000 2.144 228 G HA2 -0.060 3.900 3.960 0.001 0.000 0.218 228 G HA3 -0.060 3.900 3.960 0.001 0.000 0.218 228 G C -0.239 174.736 174.900 0.125 0.000 0.988 228 G CA 0.260 45.491 45.100 0.217 0.000 0.659 228 G HN 1.165 nan 8.290 nan 0.000 0.522 229 I N 1.592 122.191 120.570 0.049 0.000 2.499 229 I HA 0.386 4.556 4.170 0.001 0.000 0.288 229 I C 0.609 176.813 176.117 0.146 0.000 1.048 229 I CA -0.734 60.581 61.300 0.025 0.000 1.062 229 I CB 2.073 39.974 38.000 -0.165 0.000 1.238 229 I HN 0.070 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.621 114.554 0.111 0.000 3.816 230 T HA 0.000 4.350 4.350 0.001 0.000 0.228 230 T CA 0.000 62.156 62.100 0.093 0.000 1.349 230 T CB 0.000 68.901 68.868 0.054 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658