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 1sw3_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKVATPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 P HA 0.590 nan 4.420 nan 0.000 0.285 3 P C -0.954 176.381 177.300 0.059 0.000 1.259 3 P CA -0.207 62.916 63.100 0.038 0.000 0.794 3 P CB 0.716 32.437 31.700 0.035 0.000 0.940 4 R N 1.732 122.275 120.500 0.071 0.000 2.340 4 R HA 0.230 4.569 4.340 -0.001 0.000 0.300 4 R C 0.540 176.916 176.300 0.127 0.000 1.069 4 R CA -0.579 55.575 56.100 0.091 0.000 0.984 4 R CB 0.916 31.268 30.300 0.086 0.000 1.003 4 R HN 0.446 nan 8.270 nan 0.000 0.459 5 K N 3.636 124.120 120.400 0.139 0.000 2.416 5 K HA -0.010 4.309 4.320 -0.001 0.000 0.283 5 K C -0.451 176.290 176.600 0.234 0.000 1.037 5 K CA -0.015 56.380 56.287 0.180 0.000 0.995 5 K CB 0.371 32.974 32.500 0.171 0.000 0.938 5 K HN 0.396 nan 8.250 nan 0.000 0.475 6 F N 4.735 124.736 119.950 0.085 0.000 2.607 6 F HA 0.046 4.573 4.527 -0.001 0.000 0.374 6 F C -0.422 175.452 175.800 0.124 0.000 1.104 6 F CA 0.169 58.214 58.000 0.074 0.000 1.296 6 F CB 0.315 39.335 39.000 0.034 0.000 1.085 6 F HN 0.457 nan 8.300 nan 0.000 0.584 7 F N 6.686 126.316 119.950 -0.533 0.000 2.507 7 F HA 0.603 5.129 4.527 -0.001 0.000 0.328 7 F C -1.745 173.774 175.800 -0.469 0.000 1.136 7 F CA -0.796 56.980 58.000 -0.373 0.000 0.930 7 F CB 1.259 40.095 39.000 -0.274 0.000 1.166 7 F HN 0.100 nan 8.300 nan 0.000 0.436 8 V N 5.461 125.007 119.914 -0.613 0.000 2.443 8 V HA 0.697 4.817 4.120 -0.001 0.000 0.293 8 V C 0.090 175.963 176.094 -0.369 0.000 1.021 8 V CA -0.641 61.478 62.300 -0.300 0.000 0.848 8 V CB 1.414 33.155 31.823 -0.137 0.000 0.998 8 V HN 0.966 nan 8.190 nan 0.000 0.424 9 G N 2.583 111.319 108.800 -0.107 0.000 2.388 9 G HA2 0.649 4.608 3.960 -0.001 0.000 0.330 9 G HA3 0.649 4.608 3.960 -0.001 0.000 0.330 9 G C -0.142 174.826 174.900 0.113 0.000 1.142 9 G CA -0.499 44.562 45.100 -0.064 0.000 0.908 9 G HN 0.985 nan 8.290 nan 0.000 0.473 10 G N 0.383 109.188 108.800 0.009 0.000 2.368 10 G HA2 0.412 4.371 3.960 -0.001 0.000 0.320 10 G HA3 0.412 4.371 3.960 -0.001 0.000 0.320 10 G C -0.704 174.012 174.900 -0.307 0.000 1.158 10 G CA -0.600 44.335 45.100 -0.276 0.000 0.912 10 G HN 0.545 nan 8.290 nan 0.000 0.456 11 N N 2.179 120.773 118.700 -0.176 0.000 2.501 11 N HA 0.155 4.894 4.740 -0.001 0.000 0.245 11 N C 0.504 176.013 175.510 -0.002 0.000 0.974 11 N CA -1.133 51.825 53.050 -0.154 0.000 0.941 11 N CB 0.606 39.029 38.487 -0.105 0.000 1.122 11 N HN 0.514 nan 8.380 nan 0.000 0.507 12 W N 3.512 124.741 121.300 -0.118 0.000 2.699 12 W HA 0.125 4.784 4.660 -0.001 0.000 0.249 12 W C 1.035 177.512 176.519 -0.071 0.000 1.280 12 W CA -0.289 56.997 57.345 -0.099 0.000 1.345 12 W CB -0.780 28.642 29.460 -0.063 0.000 1.128 12 W HN 0.549 nan 8.180 nan 0.000 0.642 13 K N -1.316 119.144 120.400 0.100 0.000 2.009 13 K HA -0.328 3.991 4.320 -0.001 0.000 0.262 13 K C 0.381 177.029 176.600 0.080 0.000 1.647 13 K CA 1.402 57.706 56.287 0.029 0.000 0.655 13 K CB -1.424 31.077 32.500 0.002 0.000 0.797 13 K HN -0.003 nan 8.250 nan 0.000 0.855 14 M N 2.504 122.141 119.600 0.062 0.000 3.347 14 M HA 0.125 4.605 4.480 -0.001 0.000 0.260 14 M C -1.191 175.156 176.300 0.078 0.000 1.362 14 M CA 0.033 55.378 55.300 0.075 0.000 1.497 14 M CB -0.332 32.303 32.600 0.058 0.000 1.080 14 M HN 0.287 nan 8.290 nan 0.000 0.592 15 N N 1.452 120.212 118.700 0.101 0.000 2.277 15 N HA 0.777 5.517 4.740 -0.001 0.000 0.286 15 N C -0.826 174.711 175.510 0.046 0.000 1.140 15 N CA -0.133 52.948 53.050 0.051 0.000 0.799 15 N CB 2.331 40.822 38.487 0.007 0.000 1.596 15 N HN 0.644 nan 8.380 nan 0.000 0.473 16 G N 1.038 109.822 108.800 -0.027 0.000 2.539 16 G HA2 0.073 4.032 3.960 -0.001 0.000 0.686 16 G HA3 0.073 4.032 3.960 -0.001 0.000 0.686 16 G C -1.823 172.996 174.900 -0.134 0.000 1.258 16 G CA -0.744 44.272 45.100 -0.141 0.000 0.846 16 G HN 0.791 nan 8.290 nan 0.000 0.647 17 D N -0.729 119.497 120.400 -0.289 0.000 2.614 17 D HA 0.574 5.213 4.640 -0.001 0.000 0.264 17 D C 1.189 177.118 176.300 -0.618 0.000 1.092 17 D CA -0.834 52.951 54.000 -0.358 0.000 1.071 17 D CB 0.860 41.587 40.800 -0.121 0.000 1.443 17 D HN 0.444 nan 8.370 nan 0.000 0.528 18 K N -0.588 119.454 120.400 -0.597 0.000 2.063 18 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 18 K C 1.765 178.163 176.600 -0.338 0.000 1.048 18 K CA 2.065 57.926 56.287 -0.709 0.000 0.928 18 K CB -0.169 31.968 32.500 -0.606 0.000 0.713 18 K HN 0.511 nan 8.250 nan 0.000 0.442 19 K N 0.714 120.989 120.400 -0.208 0.000 2.062 19 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 19 K C 1.994 178.533 176.600 -0.102 0.000 1.051 19 K CA 1.977 58.202 56.287 -0.104 0.000 0.941 19 K CB -0.334 32.118 32.500 -0.080 0.000 0.719 19 K HN 0.044 nan 8.250 nan 0.000 0.440 20 S N 0.696 116.306 115.700 -0.149 0.000 2.406 20 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 20 S C 2.030 176.512 174.600 -0.197 0.000 1.020 20 S CA 0.724 58.831 58.200 -0.155 0.000 0.965 20 S CB -0.580 62.523 63.200 -0.161 0.000 0.798 20 S HN 0.333 nan 8.310 nan 0.000 0.488 21 L N 1.302 122.380 121.223 -0.241 0.000 2.156 21 L HA 0.117 4.457 4.340 -0.001 0.000 0.208 21 L C 2.990 179.846 176.870 -0.023 0.000 1.095 21 L CA 0.913 55.600 54.840 -0.255 0.000 0.770 21 L CB -1.191 40.709 42.059 -0.265 0.000 0.914 21 L HN 0.525 nan 8.230 nan 0.000 0.439 22 G N -0.051 108.822 108.800 0.122 0.000 2.469 22 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 22 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 22 G C 1.441 176.382 174.900 0.068 0.000 1.150 22 G CA 0.768 45.977 45.100 0.181 0.000 0.763 22 G HN 0.399 nan 8.290 nan 0.000 0.561 23 E N -0.566 119.637 120.200 0.004 0.000 2.072 23 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 23 E C 2.376 178.988 176.600 0.020 0.000 0.982 23 E CA 0.492 56.892 56.400 0.000 0.000 0.803 23 E CB -0.162 29.513 29.700 -0.041 0.000 0.755 23 E HN 0.311 nan 8.360 nan 0.000 0.453 24 L N 1.175 122.363 121.223 -0.058 0.000 2.046 24 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 24 L C 1.977 178.860 176.870 0.022 0.000 1.077 24 L CA 1.592 56.386 54.840 -0.076 0.000 0.747 24 L CB -0.292 41.597 42.059 -0.282 0.000 0.896 24 L HN 0.137 nan 8.230 nan 0.000 0.432 25 I N -1.251 119.343 120.570 0.039 0.000 2.226 25 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 25 I C 2.476 178.646 176.117 0.089 0.000 1.100 25 I CA 1.447 62.804 61.300 0.095 0.000 1.374 25 I CB -0.401 37.639 38.000 0.067 0.000 1.057 25 I HN 0.430 nan 8.210 nan 0.000 0.413 26 H N 0.705 119.779 119.070 0.006 0.000 2.352 26 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 26 H C 2.256 177.593 175.328 0.014 0.000 1.097 26 H CA 2.326 58.377 56.048 0.005 0.000 1.311 26 H CB -0.072 29.690 29.762 0.001 0.000 1.377 26 H HN 0.132 nan 8.280 nan 0.000 0.504 27 T N 0.677 115.288 114.554 0.095 0.000 2.746 27 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 27 T C 2.211 176.918 174.700 0.012 0.000 1.039 27 T CA 1.409 63.536 62.100 0.045 0.000 1.142 27 T CB -0.266 68.644 68.868 0.070 0.000 0.866 27 T HN 0.241 nan 8.240 nan 0.000 0.444 28 L N 0.924 122.176 121.223 0.048 0.000 2.056 28 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 28 L C 2.540 179.409 176.870 -0.001 0.000 1.078 28 L CA 0.949 55.825 54.840 0.059 0.000 0.749 28 L CB -0.545 41.600 42.059 0.144 0.000 0.901 28 L HN 0.195 nan 8.230 nan 0.000 0.433 29 N N 0.365 119.045 118.700 -0.034 0.000 2.223 29 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 29 N C 1.698 177.141 175.510 -0.110 0.000 1.016 29 N CA 1.528 54.534 53.050 -0.073 0.000 0.863 29 N CB -0.412 38.015 38.487 -0.100 0.000 0.983 29 N HN 0.340 nan 8.380 nan 0.000 0.429 30 G N -0.793 107.912 108.800 -0.158 0.000 2.838 30 G HA2 0.322 4.281 3.960 -0.001 0.000 0.210 30 G HA3 0.322 4.281 3.960 -0.001 0.000 0.210 30 G C 0.440 175.294 174.900 -0.078 0.000 1.153 30 G CA 0.359 45.370 45.100 -0.149 0.000 0.778 30 G HN 0.442 nan 8.290 nan 0.000 0.539 31 A N 0.106 122.892 122.820 -0.055 0.000 2.313 31 A HA 0.571 4.890 4.320 -0.001 0.000 0.261 31 A C 0.376 177.937 177.584 -0.039 0.000 1.090 31 A CA -0.439 51.577 52.037 -0.035 0.000 0.807 31 A CB 0.434 19.422 19.000 -0.020 0.000 1.055 31 A HN 0.171 nan 8.150 nan 0.000 0.492 32 K N 1.764 122.143 120.400 -0.036 0.000 2.219 32 K HA 0.432 4.752 4.320 -0.001 0.000 0.280 32 K C -1.256 175.314 176.600 -0.050 0.000 1.104 32 K CA 0.025 56.286 56.287 -0.042 0.000 0.925 32 K CB -0.324 32.152 32.500 -0.039 0.000 1.261 32 K HN 0.590 nan 8.250 nan 0.000 0.445 33 L N 2.752 123.942 121.223 -0.055 0.000 2.295 33 L HA 0.237 4.576 4.340 -0.001 0.000 0.285 33 L C 0.492 177.321 176.870 -0.069 0.000 1.035 33 L CA -0.823 53.981 54.840 -0.061 0.000 0.806 33 L CB 1.657 43.678 42.059 -0.063 0.000 1.214 33 L HN 0.532 nan 8.230 nan 0.000 0.426 34 S N 1.858 117.513 115.700 -0.075 0.000 2.563 34 S HA 0.078 4.547 4.470 -0.001 0.000 0.294 34 S C 1.221 175.787 174.600 -0.056 0.000 1.279 34 S CA 0.107 58.233 58.200 -0.124 0.000 1.069 34 S CB 0.972 64.104 63.200 -0.114 0.000 0.828 34 S HN 0.736 nan 8.310 nan 0.000 0.497 35 A N 4.109 126.888 122.820 -0.069 0.000 2.119 35 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 35 A C 1.461 179.059 177.584 0.023 0.000 1.153 35 A CA 1.070 53.095 52.037 -0.021 0.000 0.692 35 A CB -0.210 18.775 19.000 -0.025 0.000 0.799 35 A HN 0.869 nan 8.150 nan 0.000 0.458 36 D N -0.173 120.257 120.400 0.051 0.000 2.340 36 D HA 0.051 4.690 4.640 -0.001 0.000 0.220 36 D C -0.198 176.205 176.300 0.172 0.000 1.039 36 D CA 0.588 54.660 54.000 0.120 0.000 0.866 36 D CB 0.211 41.119 40.800 0.180 0.000 0.913 36 D HN 0.222 nan 8.370 nan 0.000 0.523 37 T N 0.687 115.328 114.554 0.146 0.000 2.771 37 T HA 0.204 4.554 4.350 -0.001 0.000 0.281 37 T C -0.020 174.700 174.700 0.034 0.000 0.982 37 T CA -0.622 61.574 62.100 0.159 0.000 0.978 37 T CB 2.437 71.410 68.868 0.175 0.000 0.930 37 T HN -0.065 nan 8.240 nan 0.000 0.447 38 E N 3.071 123.266 120.200 -0.008 0.000 2.152 38 E HA 0.393 4.742 4.350 -0.001 0.000 0.285 38 E C -0.991 175.372 176.600 -0.395 0.000 1.043 38 E CA -0.491 55.843 56.400 -0.109 0.000 0.839 38 E CB 0.484 30.203 29.700 0.032 0.000 1.069 38 E HN 0.300 nan 8.360 nan 0.000 0.399 39 V N 5.177 124.905 119.914 -0.310 0.000 2.459 39 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 39 V C -0.366 175.519 176.094 -0.348 0.000 1.029 39 V CA -0.749 61.340 62.300 -0.352 0.000 0.874 39 V CB 1.729 33.440 31.823 -0.188 0.000 0.985 39 V HN 0.489 nan 8.190 nan 0.000 0.438 40 V N 3.364 123.021 119.914 -0.429 0.000 2.638 40 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 40 V C -0.551 175.410 176.094 -0.221 0.000 1.052 40 V CA -0.475 61.618 62.300 -0.345 0.000 0.885 40 V CB 2.085 33.553 31.823 -0.591 0.000 0.999 40 V HN 0.972 nan 8.190 nan 0.000 0.424 41 C N 3.562 122.721 119.300 -0.235 0.000 2.298 41 C HA 0.731 5.190 4.460 -0.001 0.000 0.323 41 C C 0.931 175.556 174.990 -0.609 0.000 1.284 41 C CA -0.741 57.994 59.018 -0.473 0.000 1.577 41 C CB 0.643 28.082 27.740 -0.501 0.000 2.249 41 C HN 1.073 nan 8.230 nan 0.000 0.497 42 G N 2.677 111.061 108.800 -0.693 0.000 2.475 42 G HA2 0.565 4.525 3.960 -0.001 0.000 0.322 42 G HA3 0.565 4.525 3.960 -0.001 0.000 0.322 42 G C -0.057 174.507 174.900 -0.560 0.000 1.044 42 G CA 0.050 44.869 45.100 -0.468 0.000 1.047 42 G HN 1.096 nan 8.290 nan 0.000 0.436 43 A N 4.691 127.282 122.820 -0.382 0.000 2.295 43 A HA 0.898 5.218 4.320 -0.001 0.000 0.318 43 A C -2.326 175.320 177.584 0.102 0.000 1.134 43 A CA -1.600 50.392 52.037 -0.074 0.000 0.827 43 A CB 1.109 20.142 19.000 0.055 0.000 1.136 43 A HN 0.483 nan 8.150 nan 0.000 0.493 44 P HA 0.033 nan 4.420 nan 0.000 0.267 44 P C 1.008 178.365 177.300 0.095 0.000 1.200 44 P CA 0.496 63.692 63.100 0.160 0.000 0.772 44 P CB 0.632 32.475 31.700 0.238 0.000 0.855 45 S N 2.423 118.127 115.700 0.008 0.000 2.383 45 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 45 S C 1.832 176.404 174.600 -0.046 0.000 1.030 45 S CA 1.007 59.199 58.200 -0.013 0.000 1.002 45 S CB -1.325 61.853 63.200 -0.035 0.000 0.829 45 S HN 0.511 nan 8.310 nan 0.000 0.467 46 I N -0.110 120.363 120.570 -0.161 0.000 2.756 46 I HA -0.069 4.100 4.170 -0.001 0.000 0.262 46 I C 0.839 176.744 176.117 -0.353 0.000 1.225 46 I CA 1.083 62.195 61.300 -0.313 0.000 1.472 46 I CB 0.053 37.764 38.000 -0.482 0.000 1.094 46 I HN 0.316 nan 8.210 nan 0.000 0.454 47 Y N -0.927 119.433 120.300 0.100 0.000 2.612 47 Y HA 0.236 4.785 4.550 -0.001 0.000 0.250 47 Y C 1.687 177.729 175.900 0.236 0.000 1.175 47 Y CA -0.518 57.694 58.100 0.187 0.000 1.205 47 Y CB 0.187 38.789 38.460 0.237 0.000 1.201 47 Y HN 0.018 nan 8.280 nan 0.000 0.532 48 L N -0.004 121.362 121.223 0.239 0.000 2.017 48 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 48 L C 2.269 179.242 176.870 0.171 0.000 1.073 48 L CA 1.649 56.590 54.840 0.170 0.000 0.745 48 L CB -0.256 41.856 42.059 0.088 0.000 0.894 48 L HN 0.263 nan 8.230 nan 0.000 0.432 49 D N -0.019 120.481 120.400 0.166 0.000 2.087 49 D HA -0.289 4.350 4.640 -0.001 0.000 0.192 49 D C 2.053 178.471 176.300 0.198 0.000 0.993 49 D CA 1.472 55.562 54.000 0.151 0.000 0.828 49 D CB -0.196 40.685 40.800 0.135 0.000 0.968 49 D HN 0.241 nan 8.370 nan 0.000 0.448 50 F N 0.949 120.978 119.950 0.133 0.000 2.120 50 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 50 F C 2.119 178.002 175.800 0.140 0.000 1.095 50 F CA 2.282 60.367 58.000 0.142 0.000 1.249 50 F CB -0.364 38.757 39.000 0.201 0.000 0.995 50 F HN 0.023 nan 8.300 nan 0.000 0.480 51 A N 0.390 123.304 122.820 0.157 0.000 1.873 51 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 51 A C 2.151 179.727 177.584 -0.014 0.000 1.186 51 A CA 1.696 53.767 52.037 0.058 0.000 0.616 51 A CB -0.789 18.358 19.000 0.244 0.000 0.823 51 A HN 0.424 nan 8.150 nan 0.000 0.442 52 R N 0.139 120.655 120.500 0.026 0.000 2.120 52 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 52 R C 2.117 178.406 176.300 -0.018 0.000 1.123 52 R CA 2.019 58.127 56.100 0.012 0.000 0.975 52 R CB -0.603 29.717 30.300 0.033 0.000 0.866 52 R HN 0.690 nan 8.270 nan 0.000 0.446 53 Q N -0.506 119.270 119.800 -0.041 0.000 2.172 53 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 53 Q C 1.375 177.313 176.000 -0.103 0.000 0.964 53 Q CA 1.143 56.913 55.803 -0.054 0.000 0.855 53 Q CB 0.177 28.897 28.738 -0.031 0.000 0.918 53 Q HN 0.160 nan 8.270 nan 0.000 0.444 54 K N -0.051 120.233 120.400 -0.193 0.000 2.308 54 K HA 0.153 4.472 4.320 -0.001 0.000 0.197 54 K C 0.610 177.155 176.600 -0.091 0.000 1.049 54 K CA 0.151 56.323 56.287 -0.191 0.000 0.991 54 K CB 0.360 32.630 32.500 -0.385 0.000 0.836 54 K HN 0.162 nan 8.250 nan 0.000 0.500 55 L N 2.713 123.901 121.223 -0.058 0.000 2.380 55 L HA 0.038 4.378 4.340 -0.001 0.000 0.273 55 L C 0.184 177.050 176.870 -0.007 0.000 1.138 55 L CA -0.310 54.527 54.840 -0.005 0.000 0.832 55 L CB 0.447 42.523 42.059 0.028 0.000 1.124 55 L HN 0.020 nan 8.230 nan 0.000 0.454 56 D N 1.634 122.032 120.400 -0.003 0.000 2.419 56 D HA -0.012 4.627 4.640 -0.001 0.000 0.236 56 D C 0.763 177.065 176.300 0.005 0.000 1.165 56 D CA 0.395 54.392 54.000 -0.005 0.000 0.882 56 D CB 1.173 41.968 40.800 -0.010 0.000 1.201 56 D HN 0.650 nan 8.370 nan 0.000 0.443 57 A N 2.890 125.713 122.820 0.006 0.000 2.019 57 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 57 A C 1.865 179.462 177.584 0.021 0.000 1.164 57 A CA 1.215 53.260 52.037 0.014 0.000 0.644 57 A CB -0.322 18.685 19.000 0.012 0.000 0.805 57 A HN 0.511 nan 8.150 nan 0.000 0.449 58 K N 0.513 120.922 120.400 0.015 0.000 2.365 58 K HA 0.025 4.344 4.320 -0.001 0.000 0.199 58 K C 0.169 176.780 176.600 0.017 0.000 1.045 58 K CA 0.483 56.781 56.287 0.018 0.000 0.962 58 K CB -0.517 31.988 32.500 0.008 0.000 0.759 58 K HN 0.448 nan 8.250 nan 0.000 0.469 59 I N 2.313 122.891 120.570 0.014 0.000 2.371 59 I HA 0.159 4.329 4.170 -0.001 0.000 0.290 59 I C 0.736 176.869 176.117 0.027 0.000 1.028 59 I CA -0.653 60.651 61.300 0.007 0.000 1.345 59 I CB 1.494 39.505 38.000 0.018 0.000 1.407 59 I HN 0.080 nan 8.210 nan 0.000 0.501 60 G N 5.459 114.279 108.800 0.032 0.000 2.503 60 G HA2 0.480 4.439 3.960 -0.001 0.000 0.257 60 G HA3 0.480 4.439 3.960 -0.001 0.000 0.257 60 G C -0.527 174.405 174.900 0.053 0.000 1.214 60 G CA -0.297 44.869 45.100 0.110 0.000 0.839 60 G HN 0.372 nan 8.290 nan 0.000 0.559 61 V N 0.645 120.620 119.914 0.101 0.000 2.513 61 V HA 0.724 4.843 4.120 -0.001 0.000 0.299 61 V C 0.416 176.574 176.094 0.106 0.000 1.035 61 V CA -0.587 61.731 62.300 0.030 0.000 0.889 61 V CB 1.356 33.189 31.823 0.017 0.000 0.988 61 V HN 1.103 nan 8.190 nan 0.000 0.440 62 A N 3.406 126.236 122.820 0.016 0.000 2.365 62 A HA 0.937 5.257 4.320 -0.001 0.000 0.318 62 A C -0.001 177.583 177.584 -0.001 0.000 1.091 62 A CA -0.322 51.761 52.037 0.077 0.000 0.763 62 A CB 1.497 20.526 19.000 0.048 0.000 1.248 62 A HN 1.264 nan 8.150 nan 0.000 0.442 63 A N 0.724 123.564 122.820 0.033 0.000 2.304 63 A HA 0.502 4.821 4.320 -0.001 0.000 0.271 63 A C 0.584 178.163 177.584 -0.009 0.000 1.091 63 A CA -0.234 51.806 52.037 0.005 0.000 0.812 63 A CB 0.279 19.289 19.000 0.016 0.000 1.056 63 A HN 0.889 nan 8.150 nan 0.000 0.489 64 Q N -0.458 119.324 119.800 -0.030 0.000 2.392 64 Q HA 0.096 4.435 4.340 -0.001 0.000 0.203 64 Q C -0.332 175.646 176.000 -0.037 0.000 0.917 64 Q CA 0.316 56.088 55.803 -0.050 0.000 0.939 64 Q CB 0.255 28.949 28.738 -0.074 0.000 1.063 64 Q HN 0.724 nan 8.270 nan 0.000 0.516 65 N N -0.941 117.746 118.700 -0.022 0.000 3.265 65 N HA 0.273 5.012 4.740 -0.001 0.000 0.235 65 N C -1.846 173.665 175.510 0.003 0.000 1.343 65 N CA -0.580 52.461 53.050 -0.014 0.000 0.904 65 N CB 1.328 39.788 38.487 -0.045 0.000 1.492 65 N HN 0.134 nan 8.380 nan 0.000 0.504 66 C N -0.820 118.493 119.300 0.021 0.000 3.336 66 C HA 0.761 5.220 4.460 -0.001 0.000 0.339 66 C C -1.037 174.012 174.990 0.098 0.000 1.468 66 C CA -0.885 58.163 59.018 0.049 0.000 1.287 66 C CB 0.428 28.192 27.740 0.039 0.000 1.682 66 C HN 0.699 nan 8.230 nan 0.000 0.451 67 Y N 1.354 121.619 120.300 -0.059 0.000 2.679 67 Y HA 0.637 5.187 4.550 -0.001 0.000 0.331 67 Y C 1.328 177.168 175.900 -0.100 0.000 1.183 67 Y CA -0.628 57.397 58.100 -0.126 0.000 1.290 67 Y CB 1.269 39.603 38.460 -0.211 0.000 1.489 67 Y HN 0.855 nan 8.280 nan 0.000 0.583 68 K N 0.529 120.337 120.400 -0.986 0.000 2.414 68 K HA 0.453 4.773 4.320 -0.001 0.000 0.204 68 K C -1.175 174.900 176.600 -0.875 0.000 1.026 68 K CA 0.158 56.009 56.287 -0.727 0.000 1.108 68 K CB 0.033 32.063 32.500 -0.783 0.000 0.855 68 K HN 0.257 nan 8.250 nan 0.000 0.517 69 V N -3.577 115.913 119.914 -0.706 0.000 3.130 69 V HA 0.445 4.564 4.120 -0.001 0.000 0.310 69 V C -2.497 173.494 176.094 -0.171 0.000 1.158 69 V CA -2.157 59.774 62.300 -0.615 0.000 1.029 69 V CB 1.910 33.578 31.823 -0.259 0.000 1.057 69 V HN -0.227 nan 8.190 nan 0.000 0.436 70 P HA 0.060 nan 4.420 nan 0.000 0.221 70 P C -0.104 177.269 177.300 0.122 0.000 1.150 70 P CA 1.224 64.417 63.100 0.155 0.000 0.800 70 P CB 0.049 31.833 31.700 0.139 0.000 0.787 71 K N -3.091 117.385 120.400 0.127 0.000 2.607 71 K HA 0.627 4.947 4.320 -0.001 0.000 0.287 71 K C -0.629 176.103 176.600 0.220 0.000 0.996 71 K CA -0.689 55.687 56.287 0.148 0.000 0.876 71 K CB 1.342 33.898 32.500 0.093 0.000 1.496 71 K HN 0.071 nan 8.250 nan 0.000 0.415 72 G N -0.260 108.661 108.800 0.201 0.000 2.320 72 G HA2 0.335 4.295 3.960 -0.001 0.000 0.274 72 G HA3 0.335 4.295 3.960 -0.001 0.000 0.274 72 G C -1.514 173.355 174.900 -0.052 0.000 1.324 72 G CA -0.410 44.764 45.100 0.123 0.000 0.957 72 G HN 0.887 nan 8.290 nan 0.000 0.481 73 A N -0.110 122.432 122.820 -0.464 0.000 3.126 73 A HA 0.688 5.007 4.320 -0.001 0.000 0.268 73 A C -0.642 176.353 177.584 -0.981 0.000 1.605 73 A CA -0.095 51.604 52.037 -0.563 0.000 1.305 73 A CB -1.126 17.601 19.000 -0.455 0.000 1.160 73 A HN 0.937 nan 8.150 nan 0.000 0.609 74 F N 0.334 120.235 119.950 -0.081 0.000 2.622 74 F HA 0.204 4.731 4.527 -0.001 0.000 0.338 74 F C 0.694 176.406 175.800 -0.147 0.000 1.334 74 F CA -0.637 57.262 58.000 -0.169 0.000 1.179 74 F CB 0.546 39.366 39.000 -0.299 0.000 1.471 74 F HN 0.133 nan 8.300 nan 0.000 0.576 75 T N 1.252 115.787 114.554 -0.033 0.000 2.849 75 T HA 0.298 4.647 4.350 -0.001 0.000 0.289 75 T C 1.219 175.900 174.700 -0.032 0.000 1.010 75 T CA 1.805 63.885 62.100 -0.033 0.000 1.161 75 T CB 0.304 69.143 68.868 -0.048 0.000 0.989 75 T HN 1.017 nan 8.240 nan 0.000 0.523 76 G N 2.877 111.658 108.800 -0.032 0.000 2.195 76 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.246 76 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.246 76 G C -0.013 174.851 174.900 -0.059 0.000 0.984 76 G CA -0.286 44.784 45.100 -0.049 0.000 0.633 76 G HN 0.628 nan 8.290 nan 0.000 0.525 77 E N 0.416 120.587 120.200 -0.048 0.000 2.227 77 E HA 0.706 5.056 4.350 -0.001 0.000 0.268 77 E C 0.727 177.333 176.600 0.010 0.000 0.990 77 E CA -0.378 55.992 56.400 -0.050 0.000 0.856 77 E CB 1.888 31.503 29.700 -0.143 0.000 1.159 77 E HN 0.816 nan 8.360 nan 0.000 0.401 78 I N -2.265 118.321 120.570 0.028 0.000 2.846 78 I HA 0.610 4.779 4.170 -0.001 0.000 0.307 78 I C -0.120 176.046 176.117 0.082 0.000 1.053 78 I CA -0.880 60.448 61.300 0.047 0.000 1.050 78 I CB 2.201 40.215 38.000 0.022 0.000 1.239 78 I HN 0.371 nan 8.210 nan 0.000 0.439 79 S N 1.892 117.642 115.700 0.083 0.000 2.648 79 S HA 0.629 5.098 4.470 -0.001 0.000 0.305 79 S C -2.236 172.401 174.600 0.062 0.000 1.094 79 S CA -1.456 56.807 58.200 0.105 0.000 0.983 79 S CB 1.674 64.956 63.200 0.136 0.000 1.101 79 S HN 0.550 nan 8.310 nan 0.000 0.514 80 P HA -0.104 nan 4.420 nan 0.000 0.216 80 P C 1.518 178.797 177.300 -0.035 0.000 1.150 80 P CA 2.051 65.127 63.100 -0.040 0.000 0.843 80 P CB -0.208 31.394 31.700 -0.164 0.000 0.787 81 A N -1.128 121.691 122.820 -0.002 0.000 1.933 81 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 81 A C 2.164 179.752 177.584 0.006 0.000 1.175 81 A CA 1.909 53.945 52.037 -0.001 0.000 0.628 81 A CB -1.373 17.643 19.000 0.027 0.000 0.814 81 A HN 0.130 nan 8.150 nan 0.000 0.444 82 M N -0.888 118.725 119.600 0.021 0.000 2.132 82 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 82 M C 2.056 178.364 176.300 0.013 0.000 1.065 82 M CA 1.389 56.701 55.300 0.020 0.000 1.122 82 M CB -0.491 32.126 32.600 0.028 0.000 1.365 82 M HN 0.372 nan 8.290 nan 0.000 0.411 83 I N 0.096 120.671 120.570 0.008 0.000 2.226 83 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 83 I C 2.627 178.741 176.117 -0.004 0.000 1.100 83 I CA 1.320 62.623 61.300 0.005 0.000 1.374 83 I CB -0.454 37.547 38.000 0.001 0.000 1.057 83 I HN 0.277 nan 8.210 nan 0.000 0.413 84 K N 0.721 121.108 120.400 -0.021 0.000 2.097 84 K HA -0.267 4.052 4.320 -0.001 0.000 0.206 84 K C 1.754 178.346 176.600 -0.014 0.000 1.049 84 K CA 2.013 58.282 56.287 -0.030 0.000 0.933 84 K CB -0.157 32.312 32.500 -0.050 0.000 0.717 84 K HN 0.210 nan 8.250 nan 0.000 0.442 85 D N 0.880 121.277 120.400 -0.005 0.000 2.149 85 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 85 D C 1.645 177.951 176.300 0.010 0.000 0.990 85 D CA 1.446 55.448 54.000 0.003 0.000 0.839 85 D CB 0.000 40.805 40.800 0.008 0.000 0.948 85 D HN 0.411 nan 8.370 nan 0.000 0.460 86 I N -3.890 116.690 120.570 0.016 0.000 3.793 86 I HA 0.472 4.641 4.170 -0.001 0.000 0.315 86 I C 1.512 177.643 176.117 0.024 0.000 1.275 86 I CA 0.569 61.884 61.300 0.026 0.000 1.214 86 I CB 0.373 38.396 38.000 0.038 0.000 1.018 86 I HN 0.075 nan 8.210 nan 0.000 0.439 87 G N 0.461 109.270 108.800 0.014 0.000 2.163 87 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.213 87 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.213 87 G C 0.409 175.320 174.900 0.017 0.000 0.991 87 G CA -0.212 44.895 45.100 0.011 0.000 0.653 87 G HN 0.905 nan 8.290 nan 0.000 0.518 88 A N -0.045 122.788 122.820 0.022 0.000 2.371 88 A HA 0.844 5.163 4.320 -0.001 0.000 0.257 88 A C 1.232 178.824 177.584 0.014 0.000 1.089 88 A CA 0.932 52.993 52.037 0.040 0.000 0.794 88 A CB 1.046 20.073 19.000 0.044 0.000 1.029 88 A HN 1.778 nan 8.150 nan 0.000 0.488 89 A N 0.986 123.829 122.820 0.038 0.000 2.469 89 A HA 0.492 4.812 4.320 -0.001 0.000 0.245 89 A C -0.273 177.105 177.584 -0.342 0.000 1.221 89 A CA -0.160 51.792 52.037 -0.142 0.000 0.946 89 A CB 0.155 19.059 19.000 -0.160 0.000 1.049 89 A HN 0.770 nan 8.150 nan 0.000 0.529 90 W N -2.685 118.610 121.300 -0.009 0.000 3.031 90 W HA 0.601 5.260 4.660 -0.001 0.000 0.337 90 W C -0.885 175.621 176.519 -0.021 0.000 1.187 90 W CA -0.697 56.646 57.345 -0.002 0.000 1.166 90 W CB 1.813 31.295 29.460 0.037 0.000 1.437 90 W HN -0.011 nan 8.180 nan 0.000 0.551 91 V N 3.506 123.575 119.914 0.258 0.000 2.808 91 V HA 0.554 4.674 4.120 -0.001 0.000 0.308 91 V C -0.966 175.208 176.094 0.134 0.000 1.099 91 V CA -1.052 61.330 62.300 0.136 0.000 0.920 91 V CB 1.653 33.508 31.823 0.055 0.000 1.014 91 V HN 0.478 nan 8.190 nan 0.000 0.425 92 I N 7.172 127.790 120.570 0.079 0.000 2.352 92 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 92 I C -0.469 175.677 176.117 0.048 0.000 1.036 92 I CA 0.002 61.340 61.300 0.062 0.000 1.336 92 I CB 0.912 38.933 38.000 0.035 0.000 1.407 92 I HN 0.393 nan 8.210 nan 0.000 0.497 93 L N 5.052 126.302 121.223 0.045 0.000 2.370 93 L HA 0.589 4.928 4.340 -0.001 0.000 0.266 93 L C 0.857 177.740 176.870 0.023 0.000 1.002 93 L CA -0.676 54.180 54.840 0.026 0.000 0.818 93 L CB 1.903 43.963 42.059 0.002 0.000 1.325 93 L HN 0.831 nan 8.230 nan 0.000 0.418 94 G N 0.091 108.901 108.800 0.018 0.000 2.160 94 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.251 94 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.251 94 G C 0.334 175.234 174.900 -0.002 0.000 1.008 94 G CA 0.060 45.157 45.100 -0.006 0.000 0.724 94 G HN 0.790 nan 8.290 nan 0.000 0.514 95 H N 0.679 119.728 119.070 -0.036 0.000 3.038 95 H HA 0.183 4.738 4.556 -0.001 0.000 0.338 95 H C 1.845 177.152 175.328 -0.036 0.000 1.041 95 H CA 1.125 57.154 56.048 -0.031 0.000 1.394 95 H CB 0.973 30.727 29.762 -0.013 0.000 1.357 95 H HN 0.229 nan 8.280 nan 0.000 0.600 96 S N 3.147 118.624 115.700 -0.371 0.000 2.380 96 S HA -0.222 4.247 4.470 -0.001 0.000 0.229 96 S C 1.703 176.372 174.600 0.115 0.000 1.043 96 S CA 2.052 60.186 58.200 -0.109 0.000 1.038 96 S CB -0.017 63.101 63.200 -0.137 0.000 0.872 96 S HN 0.772 nan 8.310 nan 0.000 0.456 97 E N 0.056 120.461 120.200 0.341 0.000 2.110 97 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 97 E C 2.544 179.332 176.600 0.314 0.000 0.988 97 E CA 0.996 57.586 56.400 0.316 0.000 0.804 97 E CB -0.032 29.874 29.700 0.343 0.000 0.745 97 E HN 0.309 nan 8.360 nan 0.000 0.458 98 R N 0.687 121.352 120.500 0.276 0.000 2.081 98 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 98 R C 2.208 178.571 176.300 0.106 0.000 1.131 98 R CA 1.188 57.431 56.100 0.238 0.000 0.960 98 R CB -0.575 29.795 30.300 0.117 0.000 0.856 98 R HN 0.205 nan 8.270 nan 0.000 0.436 99 R N -0.480 119.964 120.500 -0.093 0.000 2.066 99 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 99 R C 1.946 178.051 176.300 -0.326 0.000 1.131 99 R CA 1.690 57.598 56.100 -0.320 0.000 0.955 99 R CB -0.281 29.609 30.300 -0.684 0.000 0.851 99 R HN 0.503 nan 8.270 nan 0.000 0.432 100 H N -1.372 117.723 119.070 0.042 0.000 2.604 100 H HA 0.113 4.668 4.556 -0.001 0.000 0.273 100 H C 1.822 177.117 175.328 -0.057 0.000 0.971 100 H CA 0.312 56.360 56.048 -0.001 0.000 1.249 100 H CB 0.621 30.380 29.762 -0.005 0.000 1.449 100 H HN -0.090 nan 8.280 nan 0.000 0.512 101 V N -0.317 119.583 119.914 -0.024 0.000 2.599 101 V HA -0.076 4.044 4.120 -0.001 0.000 0.245 101 V C 0.834 176.600 176.094 -0.547 0.000 1.046 101 V CA 1.308 63.405 62.300 -0.338 0.000 1.065 101 V CB -0.135 31.368 31.823 -0.534 0.000 0.703 101 V HN 0.287 nan 8.190 nan 0.000 0.464 102 F N 0.475 120.440 119.950 0.025 0.000 2.678 102 F HA 0.533 5.059 4.527 -0.001 0.000 0.305 102 F C 1.755 177.559 175.800 0.007 0.000 1.090 102 F CA 0.438 58.447 58.000 0.014 0.000 1.272 102 F CB 0.055 39.061 39.000 0.011 0.000 1.060 102 F HN 0.227 nan 8.300 nan 0.000 0.576 103 G N 1.034 109.890 108.800 0.094 0.000 2.176 103 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.252 103 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.252 103 G C -0.038 174.893 174.900 0.052 0.000 1.024 103 G CA -0.264 44.870 45.100 0.057 0.000 0.755 103 G HN 0.408 nan 8.290 nan 0.000 0.507 104 E N 1.040 121.267 120.200 0.046 0.000 2.290 104 E HA 0.402 4.751 4.350 -0.001 0.000 0.277 104 E C 0.966 177.560 176.600 -0.010 0.000 1.035 104 E CA 0.396 56.812 56.400 0.027 0.000 0.873 104 E CB 0.808 30.527 29.700 0.032 0.000 1.029 104 E HN 0.548 nan 8.360 nan 0.000 0.419 105 S N 2.345 118.045 115.700 0.001 0.000 2.652 105 S HA 0.120 4.589 4.470 -0.001 0.000 0.270 105 S C 0.716 175.307 174.600 -0.015 0.000 1.243 105 S CA -0.833 57.364 58.200 -0.005 0.000 0.999 105 S CB 1.333 64.538 63.200 0.008 0.000 0.973 105 S HN 0.425 nan 8.310 nan 0.000 0.544 106 D N 0.644 121.036 120.400 -0.014 0.000 2.149 106 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 106 D C 1.676 177.965 176.300 -0.018 0.000 0.990 106 D CA 1.540 55.530 54.000 -0.017 0.000 0.839 106 D CB -0.128 40.667 40.800 -0.009 0.000 0.948 106 D HN 0.861 nan 8.370 nan 0.000 0.460 107 E N 0.295 120.488 120.200 -0.012 0.000 2.047 107 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 107 E C 2.242 178.822 176.600 -0.033 0.000 0.987 107 E CA 0.476 56.866 56.400 -0.017 0.000 0.799 107 E CB -0.043 29.652 29.700 -0.008 0.000 0.752 107 E HN 0.084 nan 8.360 nan 0.000 0.449 108 L N 1.020 122.226 121.223 -0.029 0.000 2.046 108 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 108 L C 2.141 178.974 176.870 -0.062 0.000 1.077 108 L CA 1.468 56.280 54.840 -0.047 0.000 0.747 108 L CB -0.334 41.717 42.059 -0.013 0.000 0.896 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 I N -0.385 120.159 120.570 -0.043 0.000 2.163 109 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 109 I C 2.482 178.565 176.117 -0.057 0.000 1.085 109 I CA 1.418 62.691 61.300 -0.045 0.000 1.347 109 I CB -1.057 36.921 38.000 -0.037 0.000 1.044 109 I HN 0.436 nan 8.210 nan 0.000 0.408 110 G N -0.117 108.651 108.800 -0.054 0.000 2.440 110 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 110 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 110 G C 1.554 176.411 174.900 -0.072 0.000 1.154 110 G CA 0.568 45.633 45.100 -0.058 0.000 0.767 110 G HN 0.422 nan 8.290 nan 0.000 0.552 111 Q N 0.002 119.752 119.800 -0.083 0.000 2.170 111 Q HA -0.034 4.305 4.340 -0.001 0.000 0.203 111 Q C 2.590 178.521 176.000 -0.115 0.000 0.976 111 Q CA 1.126 56.864 55.803 -0.107 0.000 0.858 111 Q CB -0.102 28.550 28.738 -0.145 0.000 0.907 111 Q HN 0.440 nan 8.270 nan 0.000 0.433 112 K N 0.032 120.361 120.400 -0.119 0.000 2.057 112 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 112 K C 2.117 178.681 176.600 -0.060 0.000 1.050 112 K CA 1.219 57.449 56.287 -0.095 0.000 0.935 112 K CB -0.075 32.375 32.500 -0.083 0.000 0.715 112 K HN 0.012 nan 8.250 nan 0.000 0.439 113 V N 1.584 121.454 119.914 -0.073 0.000 2.255 113 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 113 V C 2.399 178.430 176.094 -0.105 0.000 1.051 113 V CA 2.130 64.374 62.300 -0.093 0.000 1.018 113 V CB -0.770 30.986 31.823 -0.110 0.000 0.641 113 V HN 0.376 nan 8.190 nan 0.000 0.445 114 A N -1.129 121.637 122.820 -0.089 0.000 1.917 114 A HA -0.324 3.995 4.320 -0.001 0.000 0.219 114 A C 2.264 179.818 177.584 -0.049 0.000 1.182 114 A CA 2.296 54.286 52.037 -0.079 0.000 0.633 114 A CB -0.930 18.035 19.000 -0.058 0.000 0.819 114 A HN 0.742 nan 8.150 nan 0.000 0.448 115 H N -0.722 118.271 119.070 -0.128 0.000 2.363 115 H HA 0.044 4.599 4.556 -0.001 0.000 0.301 115 H C 2.351 177.613 175.328 -0.111 0.000 1.074 115 H CA 1.191 57.165 56.048 -0.122 0.000 1.354 115 H CB 0.009 29.681 29.762 -0.149 0.000 1.397 115 H HN 0.450 nan 8.280 nan 0.000 0.516 116 A N 1.229 123.928 122.820 -0.201 0.000 1.902 116 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 116 A C 2.653 180.097 177.584 -0.233 0.000 1.181 116 A CA 1.026 52.925 52.037 -0.230 0.000 0.623 116 A CB -0.765 18.161 19.000 -0.123 0.000 0.818 116 A HN 0.400 nan 8.150 nan 0.000 0.443 117 L N -0.878 120.227 121.223 -0.196 0.000 2.093 117 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 117 L C 3.079 179.839 176.870 -0.183 0.000 1.085 117 L CA 0.947 55.673 54.840 -0.191 0.000 0.755 117 L CB -0.545 41.401 42.059 -0.188 0.000 0.904 117 L HN 0.437 nan 8.230 nan 0.000 0.435 118 A N -0.448 122.263 122.820 -0.182 0.000 1.933 118 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 118 A C 2.079 179.554 177.584 -0.182 0.000 1.175 118 A CA 1.361 53.306 52.037 -0.153 0.000 0.628 118 A CB -0.292 18.641 19.000 -0.112 0.000 0.814 118 A HN 0.352 nan 8.150 nan 0.000 0.444 119 E N -1.333 118.702 120.200 -0.274 0.000 2.511 119 E HA 0.134 4.483 4.350 -0.001 0.000 0.196 119 E C 1.187 177.678 176.600 -0.182 0.000 1.066 119 E CA 0.666 56.920 56.400 -0.243 0.000 0.871 119 E CB -0.099 29.399 29.700 -0.337 0.000 0.863 119 E HN 0.811 nan 8.360 nan 0.000 0.520 120 G N 1.179 109.870 108.800 -0.181 0.000 2.157 120 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.239 120 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.239 120 G C 0.267 175.039 174.900 -0.212 0.000 0.982 120 G CA 0.040 45.038 45.100 -0.171 0.000 0.650 120 G HN 0.179 nan 8.290 nan 0.000 0.527 121 L N 0.796 121.883 121.223 -0.227 0.000 2.418 121 L HA 0.622 4.961 4.340 -0.001 0.000 0.265 121 L C 1.443 178.099 176.870 -0.356 0.000 1.143 121 L CA -0.279 54.396 54.840 -0.274 0.000 0.809 121 L CB 0.919 42.864 42.059 -0.190 0.000 1.124 121 L HN 0.191 nan 8.230 nan 0.000 0.456 122 G N 1.144 109.576 108.800 -0.613 0.000 2.503 122 G HA2 0.467 4.426 3.960 -0.001 0.000 0.257 122 G HA3 0.467 4.426 3.960 -0.001 0.000 0.257 122 G C -0.782 174.030 174.900 -0.146 0.000 1.214 122 G CA -0.283 44.354 45.100 -0.772 0.000 0.839 122 G HN 0.313 nan 8.290 nan 0.000 0.559 123 V N 2.393 122.365 119.914 0.097 0.000 2.531 123 V HA 0.326 4.445 4.120 -0.001 0.000 0.301 123 V C -0.145 176.104 176.094 0.257 0.000 1.034 123 V CA -0.543 61.862 62.300 0.175 0.000 0.865 123 V CB 1.746 33.571 31.823 0.004 0.000 0.995 123 V HN 0.630 nan 8.190 nan 0.000 0.424 124 I N 4.515 125.207 120.570 0.204 0.000 2.291 124 I HA 0.569 4.739 4.170 -0.001 0.000 0.290 124 I C 0.565 176.700 176.117 0.030 0.000 1.050 124 I CA -0.086 61.243 61.300 0.049 0.000 1.245 124 I CB 1.216 39.220 38.000 0.007 0.000 1.405 124 I HN 0.681 nan 8.210 nan 0.000 0.478 125 A N 6.386 129.209 122.820 0.004 0.000 2.260 125 A HA 0.569 4.888 4.320 -0.001 0.000 0.314 125 A C -0.433 177.140 177.584 -0.018 0.000 1.257 125 A CA -0.393 51.640 52.037 -0.006 0.000 0.871 125 A CB 0.420 19.410 19.000 -0.017 0.000 1.166 125 A HN 0.766 nan 8.150 nan 0.000 0.522 126 C N 4.189 123.473 119.300 -0.026 0.000 2.350 126 C HA 0.758 5.217 4.460 -0.001 0.000 0.348 126 C C 0.360 175.314 174.990 -0.060 0.000 1.260 126 C CA -0.589 58.393 59.018 -0.060 0.000 1.966 126 C CB -0.135 27.544 27.740 -0.101 0.000 2.380 126 C HN 0.751 nan 8.230 nan 0.000 0.535 127 I N 0.459 121.001 120.570 -0.047 0.000 3.074 127 I HA 0.987 5.157 4.170 -0.001 0.000 0.310 127 I C -0.336 175.784 176.117 0.006 0.000 1.153 127 I CA -0.376 60.919 61.300 -0.009 0.000 0.993 127 I CB 1.883 39.893 38.000 0.017 0.000 1.237 127 I HN 0.858 nan 8.210 nan 0.000 0.443 128 G N 3.444 112.271 108.800 0.045 0.000 2.386 128 G HA2 0.275 4.234 3.960 -0.001 0.000 0.302 128 G HA3 0.275 4.234 3.960 -0.001 0.000 0.302 128 G C -1.573 173.366 174.900 0.065 0.000 1.629 128 G CA -0.635 44.484 45.100 0.032 0.000 0.917 128 G HN 1.060 nan 8.290 nan 0.000 0.676 129 E N 1.405 121.678 120.200 0.122 0.000 2.319 129 E HA 0.521 4.870 4.350 -0.001 0.000 0.268 129 E C -0.277 176.401 176.600 0.130 0.000 1.050 129 E CA -0.317 56.164 56.400 0.136 0.000 0.878 129 E CB 1.678 31.495 29.700 0.196 0.000 1.066 129 E HN 0.430 nan 8.360 nan 0.000 0.406 130 K N 1.076 121.542 120.400 0.110 0.000 2.098 130 K HA 0.154 4.473 4.320 -0.001 0.000 0.244 130 K C 0.994 177.748 176.600 0.256 0.000 1.014 130 K CA -0.625 55.730 56.287 0.115 0.000 0.917 130 K CB 0.613 33.094 32.500 -0.031 0.000 1.072 130 K HN 0.336 nan 8.250 nan 0.000 0.477 131 L N 2.014 123.382 121.223 0.241 0.000 2.017 131 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 131 L C 1.755 178.618 176.870 -0.012 0.000 1.073 131 L CA 2.000 56.886 54.840 0.076 0.000 0.745 131 L CB -0.606 41.464 42.059 0.019 0.000 0.894 131 L HN 0.879 nan 8.230 nan 0.000 0.432 132 D N -0.938 119.464 120.400 0.003 0.000 2.149 132 D HA -0.278 4.362 4.640 -0.001 0.000 0.198 132 D C 1.688 177.988 176.300 0.000 0.000 0.990 132 D CA 1.856 55.849 54.000 -0.012 0.000 0.839 132 D CB -0.487 40.307 40.800 -0.010 0.000 0.948 132 D HN 0.604 nan 8.370 nan 0.000 0.460 133 E N 0.268 120.486 120.200 0.029 0.000 2.072 133 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 133 E C 2.369 178.992 176.600 0.039 0.000 0.985 133 E CA 0.709 57.132 56.400 0.037 0.000 0.801 133 E CB -0.080 29.654 29.700 0.057 0.000 0.750 133 E HN 0.250 nan 8.360 nan 0.000 0.452 134 R N 1.400 121.937 120.500 0.061 0.000 2.075 134 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 134 R C 1.890 178.169 176.300 -0.035 0.000 1.126 134 R CA 1.505 57.629 56.100 0.041 0.000 0.963 134 R CB 0.051 30.374 30.300 0.038 0.000 0.858 134 R HN 0.107 nan 8.270 nan 0.000 0.435 135 E N -0.353 119.805 120.200 -0.069 0.000 2.150 135 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 135 E C 1.560 178.134 176.600 -0.043 0.000 0.985 135 E CA 0.968 57.323 56.400 -0.075 0.000 0.814 135 E CB 0.037 29.685 29.700 -0.087 0.000 0.752 135 E HN 0.492 nan 8.360 nan 0.000 0.466 136 A N 0.089 122.894 122.820 -0.026 0.000 2.235 136 A HA 0.173 4.492 4.320 -0.001 0.000 0.208 136 A C 1.676 179.253 177.584 -0.012 0.000 1.172 136 A CA 0.848 52.876 52.037 -0.016 0.000 0.786 136 A CB -0.405 18.590 19.000 -0.008 0.000 0.804 136 A HN 0.334 nan 8.150 nan 0.000 0.479 137 G N -0.132 108.660 108.800 -0.014 0.000 2.143 137 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.248 137 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.248 137 G C 0.490 175.382 174.900 -0.014 0.000 0.991 137 G CA 0.472 45.564 45.100 -0.012 0.000 0.689 137 G HN 1.355 nan 8.290 nan 0.000 0.522 138 I N -2.808 117.755 120.570 -0.011 0.000 3.805 138 I HA 0.392 4.561 4.170 -0.001 0.000 0.337 138 I C 1.604 177.698 176.117 -0.038 0.000 1.539 138 I CA 0.243 61.530 61.300 -0.023 0.000 1.176 138 I CB -0.085 37.909 38.000 -0.009 0.000 1.248 138 I HN -0.092 nan 8.210 nan 0.000 0.437 139 T N 0.980 115.517 114.554 -0.029 0.000 2.635 139 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 139 T C 1.642 176.244 174.700 -0.164 0.000 1.040 139 T CA 2.244 64.328 62.100 -0.026 0.000 1.156 139 T CB -0.182 68.701 68.868 0.025 0.000 0.863 139 T HN 0.549 nan 8.240 nan 0.000 0.430 140 E N 0.669 120.698 120.200 -0.285 0.000 2.049 140 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 140 E C 2.310 178.506 176.600 -0.674 0.000 1.007 140 E CA 1.467 57.471 56.400 -0.661 0.000 0.809 140 E CB -0.184 29.165 29.700 -0.585 0.000 0.749 140 E HN 0.470 nan 8.360 nan 0.000 0.450 141 K N 0.876 121.100 120.400 -0.292 0.000 2.032 141 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 141 K C 2.092 178.649 176.600 -0.071 0.000 1.048 141 K CA 1.579 57.802 56.287 -0.107 0.000 0.927 141 K CB -0.115 32.369 32.500 -0.027 0.000 0.712 141 K HN -0.042 nan 8.250 nan 0.000 0.441 142 V N 1.438 121.307 119.914 -0.075 0.000 2.295 142 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 142 V C 2.438 178.508 176.094 -0.039 0.000 1.049 142 V CA 1.839 64.123 62.300 -0.026 0.000 1.024 142 V CB -0.226 31.602 31.823 0.008 0.000 0.648 142 V HN 0.498 nan 8.190 nan 0.000 0.447 143 V N -2.849 117.008 119.914 -0.094 0.000 2.453 143 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 143 V C 2.238 178.294 176.094 -0.064 0.000 1.048 143 V CA 1.630 63.886 62.300 -0.072 0.000 1.049 143 V CB -1.150 30.622 31.823 -0.086 0.000 0.672 143 V HN 0.442 nan 8.190 nan 0.000 0.457 144 F N 0.909 120.691 119.950 -0.280 0.000 2.134 144 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 144 F C 2.814 178.356 175.800 -0.430 0.000 1.097 144 F CA 1.873 59.564 58.000 -0.515 0.000 1.264 144 F CB -0.136 38.692 39.000 -0.286 0.000 1.001 144 F HN 0.223 nan 8.300 nan 0.000 0.479 145 E N 0.209 120.409 120.200 -0.000 0.000 2.077 145 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 145 E C 2.125 178.691 176.600 -0.058 0.000 0.989 145 E CA 1.057 57.450 56.400 -0.011 0.000 0.800 145 E CB -0.121 29.593 29.700 0.023 0.000 0.746 145 E HN 0.525 nan 8.360 nan 0.000 0.452 146 Q N -0.381 119.381 119.800 -0.064 0.000 2.124 146 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 146 Q C 2.134 178.065 176.000 -0.114 0.000 0.977 146 Q CA 1.608 57.373 55.803 -0.064 0.000 0.850 146 Q CB 0.020 28.734 28.738 -0.039 0.000 0.901 146 Q HN 0.208 nan 8.270 nan 0.000 0.429 147 T N 0.876 115.293 114.554 -0.228 0.000 2.812 147 T HA -0.123 4.227 4.350 -0.001 0.000 0.264 147 T C 1.685 176.190 174.700 -0.324 0.000 1.042 147 T CA 1.114 63.015 62.100 -0.331 0.000 1.140 147 T CB -0.058 68.445 68.868 -0.608 0.000 0.870 147 T HN 0.224 nan 8.240 nan 0.000 0.445 148 K N 1.226 121.406 120.400 -0.368 0.000 2.026 148 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 148 K C 2.493 179.120 176.600 0.045 0.000 1.048 148 K CA 1.270 57.535 56.287 -0.037 0.000 0.929 148 K CB -0.339 32.213 32.500 0.088 0.000 0.713 148 K HN 0.258 nan 8.250 nan 0.000 0.439 149 A N 1.078 123.895 122.820 -0.004 0.000 1.940 149 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 149 A C 2.049 179.630 177.584 -0.005 0.000 1.176 149 A CA 1.571 53.611 52.037 0.004 0.000 0.631 149 A CB -0.524 18.470 19.000 -0.011 0.000 0.814 149 A HN 0.369 nan 8.150 nan 0.000 0.446 150 I N -0.588 119.973 120.570 -0.016 0.000 2.193 150 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 150 I C 2.940 179.046 176.117 -0.019 0.000 1.084 150 I CA 1.007 62.287 61.300 -0.034 0.000 1.365 150 I CB -0.306 37.673 38.000 -0.034 0.000 1.064 150 I HN 0.314 nan 8.210 nan 0.000 0.410 151 A N 0.199 123.092 122.820 0.122 0.000 1.972 151 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 151 A C 1.849 179.551 177.584 0.196 0.000 1.169 151 A CA 1.901 54.122 52.037 0.306 0.000 0.635 151 A CB -0.586 18.819 19.000 0.675 0.000 0.810 151 A HN 0.349 nan 8.150 nan 0.000 0.446 152 D N 0.165 120.649 120.400 0.140 0.000 2.309 152 D HA -0.071 4.568 4.640 -0.001 0.000 0.212 152 D C 0.781 177.094 176.300 0.022 0.000 0.968 152 D CA 0.752 54.807 54.000 0.092 0.000 0.882 152 D CB -0.183 40.662 40.800 0.074 0.000 0.918 152 D HN 0.476 nan 8.370 nan 0.000 0.503 153 N N -0.066 118.615 118.700 -0.031 0.000 2.234 153 N HA 0.055 4.795 4.740 -0.001 0.000 0.227 153 N C -0.640 174.773 175.510 -0.162 0.000 1.151 153 N CA 0.039 53.041 53.050 -0.080 0.000 0.865 153 N CB 2.190 40.629 38.487 -0.080 0.000 1.066 153 N HN -0.057 nan 8.380 nan 0.000 0.515 154 V N 1.702 121.480 119.914 -0.227 0.000 2.409 154 V HA 0.257 4.376 4.120 -0.001 0.000 0.291 154 V C 0.812 176.729 176.094 -0.294 0.000 1.020 154 V CA -0.559 61.472 62.300 -0.447 0.000 0.848 154 V CB 2.318 33.504 31.823 -1.062 0.000 0.990 154 V HN -0.053 nan 8.190 nan 0.000 0.430 155 K N 1.925 122.191 120.400 -0.222 0.000 2.121 155 K HA 0.156 4.475 4.320 -0.001 0.000 0.203 155 K C 0.301 176.870 176.600 -0.052 0.000 1.041 155 K CA 0.521 56.757 56.287 -0.085 0.000 0.969 155 K CB 0.300 32.762 32.500 -0.063 0.000 0.799 155 K HN 0.692 nan 8.250 nan 0.000 0.456 156 D N -0.684 119.644 120.400 -0.119 0.000 2.414 156 D HA 0.119 4.759 4.640 -0.001 0.000 0.232 156 D C -0.172 176.077 176.300 -0.086 0.000 1.070 156 D CA -0.506 53.475 54.000 -0.031 0.000 0.839 156 D CB 0.458 41.238 40.800 -0.034 0.000 1.079 156 D HN -0.044 nan 8.370 nan 0.000 0.521 157 W N 2.214 123.511 121.300 -0.005 0.000 3.047 157 W HA 0.023 4.682 4.660 -0.001 0.000 0.250 157 W C 2.320 178.839 176.519 0.001 0.000 1.314 157 W CA 0.371 57.718 57.345 0.002 0.000 1.540 157 W CB 0.024 29.493 29.460 0.014 0.000 1.127 157 W HN 0.502 nan 8.180 nan 0.000 0.679 158 S N 0.018 115.822 115.700 0.173 0.000 2.447 158 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 158 S C 1.370 176.014 174.600 0.073 0.000 1.006 158 S CA 0.868 59.138 58.200 0.115 0.000 0.957 158 S CB -0.221 63.020 63.200 0.069 0.000 0.773 158 S HN 0.262 nan 8.310 nan 0.000 0.507 159 K N 1.036 121.441 120.400 0.007 0.000 2.498 159 K HA 0.377 4.696 4.320 -0.001 0.000 0.207 159 K C -0.898 175.694 176.600 -0.014 0.000 1.033 159 K CA -0.060 56.181 56.287 -0.077 0.000 1.138 159 K CB 0.943 33.321 32.500 -0.203 0.000 0.860 159 K HN 0.221 nan 8.250 nan 0.000 0.490 160 V N 1.536 121.498 119.914 0.079 0.000 2.555 160 V HA 0.308 4.427 4.120 -0.001 0.000 0.302 160 V C -0.294 175.878 176.094 0.130 0.000 1.038 160 V CA -0.873 61.484 62.300 0.095 0.000 0.887 160 V CB 2.192 34.023 31.823 0.014 0.000 0.991 160 V HN -0.175 nan 8.190 nan 0.000 0.434 161 V N 6.102 126.045 119.914 0.050 0.000 2.448 161 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 161 V C -0.226 175.825 176.094 -0.072 0.000 1.025 161 V CA -0.551 61.669 62.300 -0.134 0.000 0.859 161 V CB 1.773 33.258 31.823 -0.563 0.000 0.988 161 V HN 0.624 nan 8.190 nan 0.000 0.431 162 L N 4.180 125.382 121.223 -0.034 0.000 2.292 162 L HA 0.752 5.091 4.340 -0.001 0.000 0.284 162 L C 0.415 177.245 176.870 -0.067 0.000 1.065 162 L CA -0.274 54.554 54.840 -0.019 0.000 0.806 162 L CB 1.476 43.544 42.059 0.014 0.000 1.175 162 L HN 0.751 nan 8.230 nan 0.000 0.431 163 A N 3.534 126.324 122.820 -0.050 0.000 2.285 163 A HA 0.359 4.679 4.320 -0.001 0.000 0.310 163 A C -1.213 176.353 177.584 -0.030 0.000 1.266 163 A CA -0.402 51.605 52.037 -0.049 0.000 0.832 163 A CB 0.417 19.382 19.000 -0.058 0.000 1.163 163 A HN 0.562 nan 8.150 nan 0.000 0.499 164 Y N 2.511 122.734 120.300 -0.128 0.000 2.452 164 Y HA 0.419 4.968 4.550 -0.001 0.000 0.348 164 Y C -0.179 175.640 175.900 -0.136 0.000 0.985 164 Y CA -0.422 57.621 58.100 -0.095 0.000 1.214 164 Y CB 0.535 38.968 38.460 -0.046 0.000 1.136 164 Y HN 0.658 nan 8.280 nan 0.000 0.523 165 E N 8.926 128.691 120.200 -0.724 0.000 2.325 165 E HA 0.259 4.608 4.350 -0.001 0.000 0.248 165 E C -2.788 173.301 176.600 -0.852 0.000 0.912 165 E CA -2.330 53.577 56.400 -0.822 0.000 0.782 165 E CB 1.263 30.637 29.700 -0.543 0.000 1.264 165 E HN 0.454 nan 8.360 nan 0.000 0.417 166 P HA -0.034 nan 4.420 nan 0.000 0.267 166 P C 1.040 177.849 177.300 -0.818 0.000 1.205 166 P CA -0.101 62.418 63.100 -0.968 0.000 0.765 166 P CB 1.063 31.880 31.700 -1.472 0.000 0.828 167 V N 3.783 123.415 119.914 -0.471 0.000 2.490 167 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 167 V C 2.000 177.993 176.094 -0.168 0.000 1.061 167 V CA 1.721 63.873 62.300 -0.247 0.000 1.064 167 V CB -1.306 30.439 31.823 -0.129 0.000 0.670 167 V HN 0.723 nan 8.190 nan 0.000 0.461 168 W N 0.302 121.571 121.300 -0.050 0.000 2.611 168 W HA 0.175 4.834 4.660 -0.001 0.000 0.251 168 W C 1.736 178.250 176.519 -0.008 0.000 1.265 168 W CA 0.752 58.081 57.345 -0.026 0.000 1.295 168 W CB -0.646 28.806 29.460 -0.013 0.000 1.129 168 W HN 0.313 nan 8.180 nan 0.000 0.630 169 A N 0.778 123.430 122.820 -0.279 0.000 2.303 169 A HA 0.272 4.591 4.320 -0.001 0.000 0.217 169 A C 0.754 178.260 177.584 -0.129 0.000 1.205 169 A CA -0.251 51.677 52.037 -0.181 0.000 0.875 169 A CB -0.397 18.343 19.000 -0.434 0.000 0.910 169 A HN 0.166 nan 8.150 nan 0.000 0.501 170 I N 0.626 121.107 120.570 -0.148 0.000 2.379 170 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 170 I C 1.518 177.627 176.117 -0.014 0.000 1.063 170 I CA 0.816 62.059 61.300 -0.094 0.000 1.351 170 I CB 0.603 38.541 38.000 -0.103 0.000 1.410 170 I HN 0.416 nan 8.210 nan 0.000 0.505 171 G N 4.115 112.916 108.800 0.003 0.000 2.189 171 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 171 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 171 G C 0.934 175.852 174.900 0.030 0.000 0.975 171 G CA 0.929 46.042 45.100 0.022 0.000 0.644 171 G HN 0.668 nan 8.290 nan 0.000 0.537 172 T N -2.795 111.783 114.554 0.039 0.000 3.051 172 T HA 0.426 4.775 4.350 -0.001 0.000 0.255 172 T C 2.560 177.296 174.700 0.060 0.000 1.085 172 T CA 1.750 63.884 62.100 0.057 0.000 1.109 172 T CB 0.310 69.231 68.868 0.088 0.000 0.921 172 T HN 2.170 nan 8.240 nan 0.000 0.488 173 G N 1.384 110.219 108.800 0.059 0.000 2.217 173 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 173 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 173 G C 0.209 175.162 174.900 0.089 0.000 0.990 173 G CA 0.156 45.292 45.100 0.061 0.000 0.627 173 G HN 0.783 nan 8.290 nan 0.000 0.522 174 K N 1.685 122.161 120.400 0.127 0.000 2.127 174 K HA 0.583 4.902 4.320 -0.001 0.000 0.261 174 K C 0.486 177.236 176.600 0.250 0.000 1.129 174 K CA -0.269 56.135 56.287 0.194 0.000 0.993 174 K CB 0.377 33.028 32.500 0.252 0.000 1.410 174 K HN 0.476 nan 8.250 nan 0.000 0.380 175 V N 3.542 123.571 119.914 0.191 0.000 2.775 175 V HA 0.490 4.609 4.120 -0.001 0.000 0.299 175 V C 0.085 176.330 176.094 0.252 0.000 1.062 175 V CA -0.129 62.288 62.300 0.195 0.000 1.063 175 V CB 0.759 32.657 31.823 0.125 0.000 0.994 175 V HN 0.907 nan 8.190 nan 0.000 0.483 176 A N 4.674 127.630 122.820 0.227 0.000 2.425 176 A HA 0.494 4.814 4.320 -0.001 0.000 0.242 176 A C 0.676 178.297 177.584 0.062 0.000 1.077 176 A CA 0.409 52.592 52.037 0.242 0.000 0.781 176 A CB -0.034 19.056 19.000 0.150 0.000 1.020 176 A HN 1.327 nan 8.150 nan 0.000 0.494 177 T N -0.130 114.482 114.554 0.096 0.000 2.860 177 T HA 0.340 4.689 4.350 -0.001 0.000 0.299 177 T C -1.863 172.811 174.700 -0.044 0.000 1.045 177 T CA -1.011 61.102 62.100 0.020 0.000 1.071 177 T CB 0.514 69.402 68.868 0.033 0.000 0.985 177 T HN 0.347 nan 8.240 nan 0.000 0.537 178 P HA -0.107 nan 4.420 nan 0.000 0.216 178 P C 1.465 178.723 177.300 -0.071 0.000 1.150 178 P CA 1.116 64.168 63.100 -0.081 0.000 0.843 178 P CB 0.036 31.704 31.700 -0.053 0.000 0.787 179 Q N -0.893 118.885 119.800 -0.036 0.000 2.137 179 Q HA -0.092 4.247 4.340 -0.001 0.000 0.198 179 Q C 2.277 178.280 176.000 0.005 0.000 0.960 179 Q CA 1.286 57.075 55.803 -0.023 0.000 0.847 179 Q CB -0.793 27.937 28.738 -0.013 0.000 0.915 179 Q HN 0.374 nan 8.270 nan 0.000 0.448 180 Q N -0.049 119.774 119.800 0.040 0.000 2.084 180 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 180 Q C 2.064 178.136 176.000 0.119 0.000 0.978 180 Q CA 1.438 57.306 55.803 0.109 0.000 0.844 180 Q CB -0.261 28.602 28.738 0.208 0.000 0.898 180 Q HN 0.442 nan 8.270 nan 0.000 0.426 181 A N 0.698 123.546 122.820 0.047 0.000 1.873 181 A HA -0.261 4.059 4.320 -0.001 0.000 0.215 181 A C 2.044 179.585 177.584 -0.072 0.000 1.186 181 A CA 1.649 53.699 52.037 0.022 0.000 0.616 181 A CB -0.615 18.222 19.000 -0.272 0.000 0.823 181 A HN 0.285 nan 8.150 nan 0.000 0.442 182 Q N 0.285 120.020 119.800 -0.109 0.000 2.096 182 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 182 Q C 1.927 177.934 176.000 0.013 0.000 0.982 182 Q CA 2.479 58.237 55.803 -0.074 0.000 0.850 182 Q CB -0.421 28.271 28.738 -0.078 0.000 0.901 182 Q HN 0.765 nan 8.270 nan 0.000 0.422 183 E N -1.148 119.062 120.200 0.016 0.000 2.051 183 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 183 E C 1.801 178.416 176.600 0.025 0.000 0.991 183 E CA 1.565 57.981 56.400 0.027 0.000 0.799 183 E CB 0.024 29.738 29.700 0.023 0.000 0.748 183 E HN 0.312 nan 8.360 nan 0.000 0.449 184 V N 0.989 120.899 119.914 -0.007 0.000 2.307 184 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 184 V C 2.227 178.309 176.094 -0.020 0.000 1.045 184 V CA 2.056 64.276 62.300 -0.134 0.000 1.024 184 V CB -0.757 30.746 31.823 -0.533 0.000 0.651 184 V HN 0.420 nan 8.190 nan 0.000 0.449 185 H N -0.341 118.678 119.070 -0.085 0.000 2.353 185 H HA -0.193 4.362 4.556 -0.001 0.000 0.300 185 H C 2.471 177.818 175.328 0.033 0.000 1.090 185 H CA 1.753 57.799 56.048 -0.003 0.000 1.327 185 H CB 0.219 30.012 29.762 0.052 0.000 1.383 185 H HN 0.514 nan 8.280 nan 0.000 0.508 186 E N 1.367 121.670 120.200 0.171 0.000 2.085 186 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 186 E C 1.996 178.674 176.600 0.130 0.000 0.994 186 E CA 1.125 57.600 56.400 0.125 0.000 0.801 186 E CB 0.169 29.926 29.700 0.095 0.000 0.743 186 E HN 0.389 nan 8.360 nan 0.000 0.453 187 K N 0.087 120.574 120.400 0.145 0.000 2.097 187 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 187 K C 2.259 179.057 176.600 0.331 0.000 1.050 187 K CA 0.905 57.339 56.287 0.245 0.000 0.938 187 K CB -0.054 32.590 32.500 0.239 0.000 0.718 187 K HN 0.180 nan 8.250 nan 0.000 0.442 188 L N 0.424 121.788 121.223 0.236 0.000 2.056 188 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 188 L C 2.691 179.653 176.870 0.153 0.000 1.078 188 L CA 1.121 56.078 54.840 0.194 0.000 0.749 188 L CB -0.270 41.807 42.059 0.030 0.000 0.901 188 L HN 0.168 nan 8.230 nan 0.000 0.433 189 R N -0.030 120.533 120.500 0.105 0.000 2.092 189 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 189 R C 2.229 178.566 176.300 0.062 0.000 1.119 189 R CA 1.310 57.449 56.100 0.065 0.000 0.970 189 R CB -0.382 29.953 30.300 0.059 0.000 0.864 189 R HN 0.400 nan 8.270 nan 0.000 0.440 190 G N -0.434 108.422 108.800 0.093 0.000 2.422 190 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 190 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 190 G C 1.136 176.064 174.900 0.046 0.000 1.146 190 G CA 0.477 45.615 45.100 0.064 0.000 0.769 190 G HN 0.531 nan 8.290 nan 0.000 0.547 191 W N 1.060 122.286 121.300 -0.123 0.000 2.358 191 W HA 0.024 4.684 4.660 -0.001 0.000 0.303 191 W C 2.317 178.772 176.519 -0.106 0.000 1.208 191 W CA 1.033 58.239 57.345 -0.233 0.000 1.274 191 W CB -0.122 28.980 29.460 -0.596 0.000 1.138 191 W HN 0.110 nan 8.180 nan 0.000 0.515 192 L N 0.609 121.936 121.223 0.173 0.000 2.083 192 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 192 L C 2.496 179.252 176.870 -0.189 0.000 1.083 192 L CA 1.771 56.588 54.840 -0.040 0.000 0.752 192 L CB -0.976 41.009 42.059 -0.124 0.000 0.899 192 L HN -0.037 nan 8.230 nan 0.000 0.433 193 K N 0.351 120.666 120.400 -0.141 0.000 2.032 193 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 193 K C 2.319 178.791 176.600 -0.213 0.000 1.048 193 K CA 1.950 58.146 56.287 -0.152 0.000 0.927 193 K CB -0.042 32.398 32.500 -0.099 0.000 0.712 193 K HN 0.344 nan 8.250 nan 0.000 0.441 194 S N -1.199 114.336 115.700 -0.276 0.000 2.425 194 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 194 S C 1.498 175.728 174.600 -0.618 0.000 1.024 194 S CA 0.749 58.703 58.200 -0.409 0.000 0.951 194 S CB -0.289 62.643 63.200 -0.447 0.000 0.796 194 S HN 0.444 nan 8.310 nan 0.000 0.498 195 H N -0.392 118.294 119.070 -0.641 0.000 2.654 195 H HA 0.468 5.023 4.556 -0.001 0.000 0.264 195 H C 1.369 176.449 175.328 -0.413 0.000 0.954 195 H CA 0.731 56.363 56.048 -0.694 0.000 1.199 195 H CB 0.636 29.540 29.762 -1.431 0.000 1.446 195 H HN 0.274 nan 8.280 nan 0.000 0.516 196 V N -1.344 118.418 119.914 -0.253 0.000 3.444 196 V HA 0.277 4.397 4.120 -0.001 0.000 0.210 196 V C 0.160 176.155 176.094 -0.165 0.000 1.217 196 V CA 0.624 62.822 62.300 -0.170 0.000 1.302 196 V CB 0.743 32.408 31.823 -0.263 0.000 1.341 196 V HN 0.378 nan 8.190 nan 0.000 0.522 197 S N -1.605 113.974 115.700 -0.202 0.000 2.611 197 S HA 0.224 4.693 4.470 -0.001 0.000 0.270 197 S C -0.028 174.481 174.600 -0.152 0.000 1.131 197 S CA 0.000 58.109 58.200 -0.153 0.000 0.826 197 S CB 1.343 64.477 63.200 -0.110 0.000 1.095 197 S HN 0.317 nan 8.310 nan 0.000 0.461 198 D N 0.816 121.148 120.400 -0.112 0.000 2.117 198 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 198 D C 1.977 178.226 176.300 -0.084 0.000 0.987 198 D CA 1.693 55.639 54.000 -0.091 0.000 0.829 198 D CB -0.182 40.577 40.800 -0.068 0.000 0.961 198 D HN 0.701 nan 8.370 nan 0.000 0.460 199 A N 0.338 123.112 122.820 -0.077 0.000 1.930 199 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 199 A C 2.525 180.063 177.584 -0.076 0.000 1.175 199 A CA 0.926 52.928 52.037 -0.058 0.000 0.627 199 A CB -0.557 18.420 19.000 -0.038 0.000 0.815 199 A HN 0.202 nan 8.150 nan 0.000 0.443 200 V N -0.212 119.620 119.914 -0.138 0.000 2.379 200 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 200 V C 3.050 179.013 176.094 -0.218 0.000 1.044 200 V CA 1.703 63.869 62.300 -0.224 0.000 1.036 200 V CB -1.093 30.445 31.823 -0.476 0.000 0.664 200 V HN 0.599 nan 8.190 nan 0.000 0.453 201 A N -0.804 121.900 122.820 -0.194 0.000 1.908 201 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 201 A C 2.105 179.650 177.584 -0.066 0.000 1.181 201 A CA 2.102 54.062 52.037 -0.128 0.000 0.627 201 A CB -0.467 18.474 19.000 -0.098 0.000 0.818 201 A HN 0.516 nan 8.150 nan 0.000 0.445 202 Q N -0.329 119.440 119.800 -0.053 0.000 2.331 202 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 202 Q C 2.181 178.180 176.000 -0.003 0.000 0.944 202 Q CA 1.493 57.284 55.803 -0.020 0.000 0.892 202 Q CB -0.087 28.640 28.738 -0.019 0.000 0.983 202 Q HN 0.809 nan 8.270 nan 0.000 0.482 203 S N -2.440 113.255 115.700 -0.008 0.000 2.511 203 S HA 0.172 4.641 4.470 -0.001 0.000 0.214 203 S C 0.619 175.241 174.600 0.036 0.000 0.997 203 S CA -0.393 57.820 58.200 0.021 0.000 0.908 203 S CB 0.289 63.506 63.200 0.029 0.000 0.803 203 S HN 0.008 nan 8.310 nan 0.000 0.504 204 T N 3.621 118.184 114.554 0.015 0.000 2.780 204 T HA 0.435 4.784 4.350 -0.001 0.000 0.294 204 T C -0.179 174.537 174.700 0.027 0.000 0.949 204 T CA -0.366 61.759 62.100 0.042 0.000 1.074 204 T CB 0.685 69.565 68.868 0.020 0.000 0.910 204 T HN 0.177 nan 8.240 nan 0.000 0.501 205 R N 2.631 123.139 120.500 0.013 0.000 2.442 205 R HA 0.360 4.699 4.340 -0.001 0.000 0.291 205 R C -0.201 176.070 176.300 -0.047 0.000 1.069 205 R CA 0.067 56.151 56.100 -0.026 0.000 1.022 205 R CB 0.010 30.249 30.300 -0.102 0.000 0.976 205 R HN 0.588 nan 8.270 nan 0.000 0.443 206 I N 5.790 126.348 120.570 -0.019 0.000 2.390 206 I HA 0.319 4.489 4.170 -0.001 0.000 0.283 206 I C 0.100 176.225 176.117 0.014 0.000 1.016 206 I CA -0.683 60.570 61.300 -0.078 0.000 1.151 206 I CB 0.758 38.661 38.000 -0.161 0.000 1.293 206 I HN 0.527 nan 8.210 nan 0.000 0.458 207 I N 2.994 123.566 120.570 0.003 0.000 2.676 207 I HA 0.523 4.692 4.170 -0.001 0.000 0.309 207 I C -1.133 175.160 176.117 0.294 0.000 0.990 207 I CA -0.824 60.545 61.300 0.116 0.000 1.168 207 I CB 1.704 39.706 38.000 0.004 0.000 1.343 207 I HN 0.461 nan 8.210 nan 0.000 0.482 208 Y N 2.754 123.232 120.300 0.296 0.000 2.360 208 Y HA 0.772 5.321 4.550 -0.001 0.000 0.337 208 Y C -0.081 175.980 175.900 0.269 0.000 1.039 208 Y CA -0.322 57.990 58.100 0.353 0.000 1.109 208 Y CB 1.678 40.356 38.460 0.364 0.000 1.201 208 Y HN 0.856 nan 8.280 nan 0.000 0.458 209 G N 1.557 109.785 108.800 -0.953 0.000 2.574 209 G HA2 0.562 4.521 3.960 -0.001 0.000 0.299 209 G HA3 0.562 4.521 3.960 -0.001 0.000 0.299 209 G C -0.739 173.528 174.900 -1.056 0.000 1.298 209 G CA -0.781 43.866 45.100 -0.755 0.000 0.952 209 G HN 1.426 nan 8.290 nan 0.000 0.477 210 G N -0.602 107.902 108.800 -0.493 0.000 2.594 210 G HA2 0.398 4.358 3.960 -0.001 0.000 0.422 210 G HA3 0.398 4.358 3.960 -0.001 0.000 0.422 210 G C 0.324 175.202 174.900 -0.037 0.000 1.190 210 G CA 0.236 45.158 45.100 -0.297 0.000 1.234 210 G HN 1.868 nan 8.290 nan 0.000 0.584 211 S N -2.024 113.668 115.700 -0.013 0.000 3.635 211 S HA -0.219 4.250 4.470 -0.001 0.000 0.328 211 S C 0.925 175.556 174.600 0.051 0.000 1.135 211 S CA 0.717 58.938 58.200 0.035 0.000 0.942 211 S CB -1.429 61.806 63.200 0.058 0.000 0.930 211 S HN 1.796 nan 8.310 nan 0.000 0.512 212 V N 2.478 122.410 119.914 0.031 0.000 2.521 212 V HA 0.470 4.590 4.120 -0.001 0.000 0.286 212 V C 1.060 177.119 176.094 -0.058 0.000 1.034 212 V CA 0.785 63.052 62.300 -0.056 0.000 1.045 212 V CB 1.081 32.785 31.823 -0.198 0.000 0.974 212 V HN 0.678 nan 8.190 nan 0.000 0.480 213 T N 1.355 115.869 114.554 -0.067 0.000 2.888 213 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 213 T C 1.260 175.938 174.700 -0.036 0.000 1.063 213 T CA -0.042 62.043 62.100 -0.026 0.000 1.010 213 T CB 1.688 70.554 68.868 -0.002 0.000 1.214 213 T HN 0.635 nan 8.240 nan 0.000 0.533 214 G N -0.020 108.782 108.800 0.004 0.000 2.442 214 G HA2 0.008 3.968 3.960 -0.001 0.000 0.219 214 G HA3 0.008 3.968 3.960 -0.001 0.000 0.219 214 G C 1.442 176.344 174.900 0.004 0.000 1.141 214 G CA 0.794 45.901 45.100 0.012 0.000 0.763 214 G HN 1.110 nan 8.290 nan 0.000 0.554 215 G N 1.104 109.905 108.800 0.002 0.000 2.448 215 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.218 215 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.218 215 G C 1.442 176.341 174.900 -0.001 0.000 1.135 215 G CA 1.273 46.376 45.100 0.004 0.000 0.784 215 G HN 0.665 nan 8.290 nan 0.000 0.543 216 N N -0.233 118.457 118.700 -0.016 0.000 2.184 216 N HA -0.024 4.716 4.740 -0.001 0.000 0.206 216 N C 1.774 177.264 175.510 -0.032 0.000 1.151 216 N CA 0.671 53.711 53.050 -0.017 0.000 0.878 216 N CB -0.845 37.634 38.487 -0.013 0.000 1.014 216 N HN 0.319 nan 8.380 nan 0.000 0.512 217 C N -0.185 119.076 119.300 -0.065 0.000 2.450 217 C HA 0.224 4.683 4.460 -0.001 0.000 0.279 217 C C 2.087 177.165 174.990 0.146 0.000 1.335 217 C CA 0.180 59.141 59.018 -0.095 0.000 1.749 217 C CB -0.782 26.837 27.740 -0.201 0.000 1.963 217 C HN 0.264 nan 8.230 nan 0.000 0.501 218 K N 1.053 121.509 120.400 0.092 0.000 2.057 218 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 218 K C 2.303 178.953 176.600 0.084 0.000 1.050 218 K CA 1.695 58.036 56.287 0.091 0.000 0.935 218 K CB -0.288 32.237 32.500 0.041 0.000 0.715 218 K HN 0.637 nan 8.250 nan 0.000 0.439 219 E N 1.079 121.315 120.200 0.060 0.000 2.106 219 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 219 E C 2.035 178.669 176.600 0.058 0.000 0.984 219 E CA 0.539 56.963 56.400 0.040 0.000 0.806 219 E CB 0.093 29.802 29.700 0.016 0.000 0.750 219 E HN 0.186 nan 8.360 nan 0.000 0.458 220 L N 0.370 121.658 121.223 0.108 0.000 2.012 220 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 220 L C 2.580 179.578 176.870 0.214 0.000 1.073 220 L CA 1.325 56.260 54.840 0.159 0.000 0.748 220 L CB -0.405 41.822 42.059 0.281 0.000 0.891 220 L HN 0.195 nan 8.230 nan 0.000 0.431 221 A N -0.459 122.565 122.820 0.340 0.000 2.067 221 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 221 A C 2.406 180.036 177.584 0.077 0.000 1.158 221 A CA 1.563 53.737 52.037 0.228 0.000 0.661 221 A CB -0.550 18.599 19.000 0.248 0.000 0.801 221 A HN 0.538 nan 8.150 nan 0.000 0.452 222 S N -0.720 115.012 115.700 0.053 0.000 2.515 222 S HA -0.002 4.467 4.470 -0.001 0.000 0.231 222 S C 0.770 175.390 174.600 0.033 0.000 0.987 222 S CA -0.015 58.202 58.200 0.027 0.000 0.936 222 S CB -0.224 62.983 63.200 0.011 0.000 0.766 222 S HN 0.501 nan 8.310 nan 0.000 0.528 223 Q N 1.195 120.995 119.800 -0.000 0.000 2.352 223 Q HA 0.210 4.549 4.340 -0.001 0.000 0.260 223 Q C 0.654 176.683 176.000 0.048 0.000 0.976 223 Q CA 0.310 56.072 55.803 -0.069 0.000 0.881 223 Q CB 0.315 28.996 28.738 -0.095 0.000 1.235 223 Q HN 0.660 nan 8.270 nan 0.000 0.419 224 H N 0.400 119.472 119.070 0.003 0.000 2.495 224 H HA -0.016 4.539 4.556 -0.001 0.000 0.287 224 H C 0.212 175.564 175.328 0.039 0.000 1.033 224 H CA 0.435 56.494 56.048 0.018 0.000 1.307 224 H CB 0.828 30.599 29.762 0.016 0.000 1.401 224 H HN 0.524 nan 8.280 nan 0.000 0.555 225 D N 0.540 121.033 120.400 0.154 0.000 2.431 225 D HA 0.081 4.720 4.640 -0.001 0.000 0.213 225 D C -0.379 176.047 176.300 0.211 0.000 1.130 225 D CA 0.183 54.282 54.000 0.166 0.000 0.834 225 D CB 1.222 42.125 40.800 0.173 0.000 0.985 225 D HN 0.032 nan 8.370 nan 0.000 0.504 226 V N 2.304 122.271 119.914 0.090 0.000 2.348 226 V HA 0.077 4.197 4.120 -0.001 0.000 0.270 226 V C 0.553 176.712 176.094 0.107 0.000 1.037 226 V CA -0.136 62.194 62.300 0.050 0.000 0.872 226 V CB 1.612 33.356 31.823 -0.130 0.000 1.002 226 V HN -0.056 nan 8.190 nan 0.000 0.464 227 D N 3.884 124.349 120.400 0.107 0.000 2.363 227 D HA 0.398 5.037 4.640 -0.001 0.000 0.214 227 D C 0.873 177.020 176.300 -0.255 0.000 1.093 227 D CA 1.000 55.041 54.000 0.068 0.000 0.837 227 D CB 1.267 42.104 40.800 0.061 0.000 0.948 227 D HN 0.780 nan 8.370 nan 0.000 0.507 228 G N -0.209 108.256 108.800 -0.559 0.000 2.339 228 G HA2 0.211 4.170 3.960 -0.001 0.000 0.275 228 G HA3 0.211 4.170 3.960 -0.001 0.000 0.275 228 G C -1.769 172.607 174.900 -0.873 0.000 1.323 228 G CA -1.035 43.331 45.100 -1.223 0.000 0.927 228 G HN 0.000 nan 8.290 nan 0.000 0.486 229 F N -0.918 118.979 119.950 -0.089 0.000 2.613 229 F HA 0.775 5.302 4.527 -0.001 0.000 0.310 229 F C -0.366 175.472 175.800 0.064 0.000 1.085 229 F CA -0.904 57.134 58.000 0.064 0.000 0.945 229 F CB 2.202 41.273 39.000 0.119 0.000 1.298 229 F HN 0.484 nan 8.300 nan 0.000 0.455 230 L N 2.835 124.201 121.223 0.239 0.000 2.305 230 L HA 0.802 5.142 4.340 -0.001 0.000 0.284 230 L C -1.214 175.720 176.870 0.106 0.000 1.013 230 L CA -0.619 54.303 54.840 0.137 0.000 0.819 230 L CB 1.354 43.446 42.059 0.056 0.000 1.227 230 L HN 0.377 nan 8.230 nan 0.000 0.417 231 V N 5.833 125.813 119.914 0.109 0.000 2.444 231 V HA 0.655 4.774 4.120 -0.001 0.000 0.294 231 V C 0.630 176.718 176.094 -0.010 0.000 1.022 231 V CA 0.044 62.386 62.300 0.070 0.000 0.850 231 V CB 0.873 32.798 31.823 0.170 0.000 0.992 231 V HN 0.889 nan 8.190 nan 0.000 0.426 232 G N 3.198 111.995 108.800 -0.004 0.000 2.548 232 G HA2 0.256 4.216 3.960 -0.001 0.000 0.221 232 G HA3 0.256 4.216 3.960 -0.001 0.000 0.221 232 G C 1.431 176.323 174.900 -0.015 0.000 1.796 232 G CA 0.701 45.798 45.100 -0.005 0.000 0.889 232 G HN 0.877 nan 8.290 nan 0.000 0.599 233 G N 1.025 109.822 108.800 -0.004 0.000 2.469 233 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.219 233 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.219 233 G C 1.928 176.815 174.900 -0.022 0.000 1.150 233 G CA 1.848 46.943 45.100 -0.009 0.000 0.763 233 G HN 0.815 nan 8.290 nan 0.000 0.561 234 A N 0.875 123.688 122.820 -0.010 0.000 2.168 234 A HA 0.161 4.480 4.320 -0.001 0.000 0.215 234 A C 2.558 180.128 177.584 -0.025 0.000 1.152 234 A CA 1.861 53.904 52.037 0.011 0.000 0.716 234 A CB -0.424 18.608 19.000 0.053 0.000 0.794 234 A HN 0.720 nan 8.150 nan 0.000 0.465 235 S N -0.323 115.271 115.700 -0.176 0.000 2.515 235 S HA 0.051 4.520 4.470 -0.001 0.000 0.231 235 S C 1.321 175.743 174.600 -0.297 0.000 0.987 235 S CA 0.816 58.677 58.200 -0.566 0.000 0.936 235 S CB -0.497 62.300 63.200 -0.672 0.000 0.766 235 S HN 0.470 nan 8.310 nan 0.000 0.528 236 L N -0.006 121.111 121.223 -0.177 0.000 2.592 236 L HA 0.345 4.685 4.340 -0.001 0.000 0.227 236 L C 0.518 177.314 176.870 -0.122 0.000 1.127 236 L CA 0.134 54.844 54.840 -0.218 0.000 0.884 236 L CB -0.162 41.782 42.059 -0.192 0.000 1.065 236 L HN 0.140 nan 8.230 nan 0.000 0.457 237 K N -0.370 120.006 120.400 -0.040 0.000 2.281 237 K HA 0.354 4.673 4.320 -0.001 0.000 0.242 237 K C -1.737 174.907 176.600 0.074 0.000 0.971 237 K CA -1.898 54.394 56.287 0.008 0.000 0.834 237 K CB 1.533 34.045 32.500 0.019 0.000 1.181 237 K HN -0.396 nan 8.250 nan 0.000 0.435 238 P HA -0.273 nan 4.420 nan 0.000 0.217 238 P C 0.801 178.164 177.300 0.105 0.000 1.148 238 P CA 1.389 64.536 63.100 0.079 0.000 0.828 238 P CB 0.090 31.818 31.700 0.047 0.000 0.783 239 E N -1.345 118.914 120.200 0.099 0.000 2.401 239 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 239 E C 1.666 178.364 176.600 0.164 0.000 1.023 239 E CA 0.340 56.801 56.400 0.101 0.000 0.859 239 E CB -1.023 28.721 29.700 0.072 0.000 0.780 239 E HN 0.112 nan 8.360 nan 0.000 0.523 240 F N 1.985 121.955 119.950 0.034 0.000 2.154 240 F HA -0.200 4.327 4.527 -0.001 0.000 0.301 240 F C 1.995 177.831 175.800 0.060 0.000 1.087 240 F CA 1.019 59.051 58.000 0.053 0.000 1.274 240 F CB -0.424 38.621 39.000 0.074 0.000 1.009 240 F HN -0.095 nan 8.300 nan 0.000 0.485 241 V N 0.385 120.315 119.914 0.028 0.000 2.332 241 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 241 V C 2.153 178.221 176.094 -0.043 0.000 1.055 241 V CA 2.295 64.556 62.300 -0.064 0.000 1.038 241 V CB -0.692 31.132 31.823 0.001 0.000 0.651 241 V HN 0.261 nan 8.190 nan 0.000 0.450 242 D N -0.222 120.186 120.400 0.013 0.000 2.178 242 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 242 D C 2.044 178.374 176.300 0.050 0.000 0.974 242 D CA 1.168 55.186 54.000 0.031 0.000 0.841 242 D CB -0.081 40.742 40.800 0.039 0.000 0.953 242 D HN 0.430 nan 8.370 nan 0.000 0.478 243 I N 0.667 121.265 120.570 0.046 0.000 2.252 243 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 243 I C 2.392 178.606 176.117 0.161 0.000 1.102 243 I CA 0.597 61.958 61.300 0.101 0.000 1.385 243 I CB -0.133 37.931 38.000 0.108 0.000 1.064 243 I HN -0.095 nan 8.210 nan 0.000 0.414 244 I N 1.138 121.679 120.570 -0.048 0.000 2.264 244 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 244 I C 1.218 177.418 176.117 0.138 0.000 1.111 244 I CA 1.347 62.630 61.300 -0.029 0.000 1.382 244 I CB -0.406 37.438 38.000 -0.259 0.000 1.060 244 I HN 0.305 nan 8.210 nan 0.000 0.418 245 N N 1.015 119.770 118.700 0.091 0.000 2.322 245 N HA 0.162 4.901 4.740 -0.001 0.000 0.216 245 N C 1.405 176.987 175.510 0.121 0.000 1.144 245 N CA 0.454 53.581 53.050 0.127 0.000 0.830 245 N CB 0.389 38.917 38.487 0.069 0.000 1.034 245 N HN 0.259 nan 8.380 nan 0.000 0.484 246 A N 0.883 123.787 122.820 0.139 0.000 2.019 246 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 246 A C 1.841 179.367 177.584 -0.096 0.000 1.164 246 A CA 1.159 53.254 52.037 0.096 0.000 0.644 246 A CB -0.066 19.134 19.000 0.332 0.000 0.805 246 A HN 0.141 nan 8.150 nan 0.000 0.449 247 K N -0.357 119.847 120.400 -0.327 0.000 2.504 247 K HA 0.128 4.447 4.320 -0.001 0.000 0.199 247 K C -0.382 175.820 176.600 -0.665 0.000 1.028 247 K CA 0.102 56.065 56.287 -0.540 0.000 1.164 247 K CB -0.001 32.011 32.500 -0.812 0.000 0.877 247 K HN 0.595 nan 8.250 nan 0.000 0.508 248 H N 0.000 119.019 119.070 -0.086 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 248 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496