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 2vom_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKQSLG ELIGTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GDSDELIGQK VAHALAEGLG VIACIGEKLD EREAGITEKV VFEQTKVIAD DATA SEQUENCE NVKDWSKVVL AYEPVWAIGT GKTATPQQAQ EVHEKLRGWL KSNVSDAVAQ DATA SEQUENCE STRIIYGGSV TGATCKELAS QPDVDGFLVG GASLKPEFVD IINAKQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.065 0.000 1.055 3 S CA 0.000 58.228 58.200 0.047 0.000 1.107 3 S CB 0.000 63.223 63.200 0.038 0.000 0.593 4 R N 2.180 122.726 120.500 0.076 0.000 2.298 4 R HA 0.366 4.708 4.340 0.002 0.000 0.310 4 R C -0.090 176.288 176.300 0.131 0.000 1.068 4 R CA -0.373 55.785 56.100 0.097 0.000 0.957 4 R CB 0.816 31.170 30.300 0.090 0.000 1.003 4 R HN 0.304 nan 8.270 nan 0.000 0.454 5 K N 3.582 124.069 120.400 0.144 0.000 2.416 5 K HA -0.025 4.296 4.320 0.002 0.000 0.283 5 K C -0.442 176.297 176.600 0.231 0.000 1.037 5 K CA -0.168 56.225 56.287 0.176 0.000 0.995 5 K CB 0.343 32.944 32.500 0.168 0.000 0.938 5 K HN 0.318 nan 8.250 nan 0.000 0.475 6 F N 5.500 125.490 119.950 0.066 0.000 2.590 6 F HA 0.035 4.563 4.527 0.002 0.000 0.389 6 F C -0.614 175.241 175.800 0.092 0.000 1.049 6 F CA 0.241 58.272 58.000 0.053 0.000 1.199 6 F CB 0.035 39.041 39.000 0.010 0.000 1.058 6 F HN 0.420 nan 8.300 nan 0.000 0.556 7 F N 6.747 126.382 119.950 -0.525 0.000 2.426 7 F HA 0.593 5.122 4.527 0.003 0.000 0.348 7 F C -1.377 174.111 175.800 -0.519 0.000 1.124 7 F CA -0.747 57.007 58.000 -0.409 0.000 1.008 7 F CB 0.951 39.776 39.000 -0.292 0.000 1.139 7 F HN 0.094 nan 8.300 nan 0.000 0.452 8 V N 5.664 125.204 119.914 -0.623 0.000 2.409 8 V HA 0.616 4.738 4.120 0.002 0.000 0.290 8 V C 0.082 175.988 176.094 -0.314 0.000 1.017 8 V CA -0.655 61.457 62.300 -0.313 0.000 0.841 8 V CB 1.354 33.055 31.823 -0.204 0.000 1.003 8 V HN 0.924 nan 8.190 nan 0.000 0.426 9 G N 2.646 111.411 108.800 -0.059 0.000 2.416 9 G HA2 0.604 4.565 3.960 0.002 0.000 0.324 9 G HA3 0.604 4.565 3.960 0.002 0.000 0.324 9 G C -0.055 174.926 174.900 0.134 0.000 1.194 9 G CA -0.534 44.548 45.100 -0.030 0.000 0.922 9 G HN 0.950 nan 8.290 nan 0.000 0.467 10 G N 1.031 109.842 108.800 0.017 0.000 2.377 10 G HA2 0.365 4.327 3.960 0.002 0.000 0.316 10 G HA3 0.365 4.327 3.960 0.002 0.000 0.316 10 G C -0.382 174.320 174.900 -0.330 0.000 1.115 10 G CA -0.580 44.404 45.100 -0.195 0.000 0.952 10 G HN 0.526 nan 8.290 nan 0.000 0.441 11 N N 2.600 121.225 118.700 -0.125 0.000 2.469 11 N HA 0.119 4.860 4.740 0.002 0.000 0.239 11 N C 0.634 176.157 175.510 0.022 0.000 1.053 11 N CA -1.093 51.887 53.050 -0.116 0.000 0.937 11 N CB 0.461 38.935 38.487 -0.023 0.000 1.163 11 N HN 0.507 nan 8.380 nan 0.000 0.509 12 W N 3.652 124.898 121.300 -0.090 0.000 2.800 12 W HA 0.124 4.785 4.660 0.002 0.000 0.249 12 W C 1.032 177.518 176.519 -0.054 0.000 1.294 12 W CA -0.304 56.992 57.345 -0.082 0.000 1.402 12 W CB -0.733 28.686 29.460 -0.068 0.000 1.126 12 W HN 0.532 nan 8.180 nan 0.000 0.652 13 K N -1.194 119.273 120.400 0.112 0.000 2.009 13 K HA -0.332 3.989 4.320 0.002 0.000 0.262 13 K C 0.419 177.070 176.600 0.085 0.000 1.647 13 K CA 1.374 57.681 56.287 0.033 0.000 0.655 13 K CB -1.475 31.032 32.500 0.012 0.000 0.797 13 K HN 0.007 nan 8.250 nan 0.000 0.855 14 M N 2.558 122.195 119.600 0.062 0.000 3.561 14 M HA 0.106 4.587 4.480 0.002 0.000 0.230 14 M C -1.127 175.220 176.300 0.079 0.000 1.387 14 M CA 0.057 55.400 55.300 0.072 0.000 1.570 14 M CB -0.373 32.258 32.600 0.051 0.000 1.057 14 M HN 0.279 nan 8.290 nan 0.000 0.607 15 N N 1.049 119.813 118.700 0.107 0.000 2.284 15 N HA 0.748 5.490 4.740 0.002 0.000 0.289 15 N C -0.657 174.876 175.510 0.039 0.000 1.179 15 N CA 0.059 53.142 53.050 0.055 0.000 0.774 15 N CB 2.214 40.710 38.487 0.016 0.000 1.548 15 N HN 0.610 nan 8.380 nan 0.000 0.473 16 G N 0.913 109.690 108.800 -0.039 0.000 2.663 16 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 16 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 16 G C -1.268 173.564 174.900 -0.113 0.000 1.246 16 G CA -0.817 44.197 45.100 -0.143 0.000 0.795 16 G HN 0.513 nan 8.290 nan 0.000 0.627 17 R N -0.109 120.214 120.500 -0.295 0.000 2.869 17 R HA 0.489 4.830 4.340 0.002 0.000 0.263 17 R C 1.360 177.274 176.300 -0.643 0.000 1.066 17 R CA -0.724 55.166 56.100 -0.351 0.000 0.960 17 R CB 0.918 31.131 30.300 -0.145 0.000 1.221 17 R HN 0.618 nan 8.270 nan 0.000 0.474 18 K N 0.832 120.809 120.400 -0.705 0.000 2.113 18 K HA -0.267 4.055 4.320 0.002 0.000 0.208 18 K C 1.757 178.152 176.600 -0.342 0.000 1.047 18 K CA 1.802 57.587 56.287 -0.837 0.000 0.928 18 K CB 0.148 32.158 32.500 -0.817 0.000 0.716 18 K HN 0.285 nan 8.250 nan 0.000 0.446 19 Q N 0.957 120.616 119.800 -0.235 0.000 1.967 19 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 19 Q C 2.137 178.059 176.000 -0.129 0.000 0.985 19 Q CA 2.606 58.333 55.803 -0.127 0.000 0.839 19 Q CB -0.274 28.400 28.738 -0.106 0.000 0.906 19 Q HN 0.345 nan 8.270 nan 0.000 0.423 20 S N -0.471 115.120 115.700 -0.181 0.000 2.368 20 S HA -0.143 4.329 4.470 0.002 0.000 0.225 20 S C 1.875 176.313 174.600 -0.270 0.000 1.030 20 S CA 1.234 59.310 58.200 -0.206 0.000 0.999 20 S CB -0.569 62.496 63.200 -0.226 0.000 0.844 20 S HN 0.295 nan 8.310 nan 0.000 0.459 21 L N 2.594 123.619 121.223 -0.330 0.000 2.017 21 L HA 0.122 4.464 4.340 0.002 0.000 0.208 21 L C 2.901 179.710 176.870 -0.102 0.000 1.073 21 L CA 1.765 56.383 54.840 -0.370 0.000 0.745 21 L CB -1.692 40.199 42.059 -0.280 0.000 0.894 21 L HN 0.502 nan 8.230 nan 0.000 0.432 22 G N -1.460 107.382 108.800 0.070 0.000 2.450 22 G HA2 -0.301 3.660 3.960 0.002 0.000 0.220 22 G HA3 -0.301 3.660 3.960 0.002 0.000 0.220 22 G C 1.615 176.521 174.900 0.009 0.000 1.130 22 G CA 0.876 46.044 45.100 0.114 0.000 0.760 22 G HN 0.472 nan 8.290 nan 0.000 0.557 23 E N -0.630 119.546 120.200 -0.040 0.000 2.072 23 E HA -0.020 4.331 4.350 0.002 0.000 0.190 23 E C 2.360 178.930 176.600 -0.050 0.000 0.982 23 E CA 0.301 56.674 56.400 -0.045 0.000 0.803 23 E CB -0.142 29.520 29.700 -0.063 0.000 0.755 23 E HN 0.289 nan 8.360 nan 0.000 0.453 24 L N 0.954 122.112 121.223 -0.107 0.000 2.046 24 L HA -0.130 4.212 4.340 0.002 0.000 0.208 24 L C 2.051 178.928 176.870 0.012 0.000 1.077 24 L CA 1.451 56.233 54.840 -0.098 0.000 0.747 24 L CB -0.238 41.644 42.059 -0.295 0.000 0.896 24 L HN 0.247 nan 8.230 nan 0.000 0.432 25 I N -1.114 119.468 120.570 0.021 0.000 2.315 25 I HA -0.217 3.954 4.170 0.002 0.000 0.248 25 I C 2.419 178.564 176.117 0.046 0.000 1.117 25 I CA 1.206 62.551 61.300 0.076 0.000 1.404 25 I CB -0.969 37.060 38.000 0.048 0.000 1.071 25 I HN 0.391 nan 8.210 nan 0.000 0.419 26 G N 0.156 108.968 108.800 0.021 0.000 2.440 26 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 26 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 26 G C 1.653 176.571 174.900 0.030 0.000 1.154 26 G CA 1.422 46.533 45.100 0.017 0.000 0.767 26 G HN 0.263 nan 8.290 nan 0.000 0.552 27 T N 1.206 115.782 114.554 0.037 0.000 2.720 27 T HA -0.044 4.308 4.350 0.002 0.000 0.268 27 T C 2.423 177.168 174.700 0.075 0.000 1.037 27 T CA 0.983 63.114 62.100 0.051 0.000 1.144 27 T CB -0.186 68.716 68.868 0.057 0.000 0.864 27 T HN 0.153 nan 8.240 nan 0.000 0.444 28 L N 0.943 122.229 121.223 0.105 0.000 2.072 28 L HA -0.060 4.281 4.340 0.002 0.000 0.205 28 L C 2.518 179.436 176.870 0.080 0.000 1.079 28 L CA 0.834 55.750 54.840 0.126 0.000 0.752 28 L CB -0.528 41.644 42.059 0.189 0.000 0.906 28 L HN 0.175 nan 8.230 nan 0.000 0.436 29 N N 0.448 119.185 118.700 0.060 0.000 2.223 29 N HA -0.144 4.597 4.740 0.002 0.000 0.185 29 N C 1.674 177.204 175.510 0.032 0.000 1.016 29 N CA 1.506 54.579 53.050 0.039 0.000 0.863 29 N CB -0.192 38.310 38.487 0.024 0.000 0.983 29 N HN 0.308 nan 8.380 nan 0.000 0.429 30 A N -0.198 122.641 122.820 0.033 0.000 2.218 30 A HA 0.462 4.783 4.320 0.002 0.000 0.209 30 A C 1.005 178.605 177.584 0.027 0.000 1.168 30 A CA 0.165 52.217 52.037 0.026 0.000 0.804 30 A CB -0.125 18.889 19.000 0.022 0.000 0.834 30 A HN 0.253 nan 8.150 nan 0.000 0.482 31 A N 0.252 123.093 122.820 0.035 0.000 2.340 31 A HA 0.491 4.813 4.320 0.002 0.000 0.268 31 A C 0.301 177.898 177.584 0.023 0.000 1.100 31 A CA -0.412 51.643 52.037 0.030 0.000 0.803 31 A CB 0.179 19.203 19.000 0.040 0.000 1.043 31 A HN 0.332 nan 8.150 nan 0.000 0.488 32 K N 2.356 122.765 120.400 0.015 0.000 2.262 32 K HA 0.397 4.719 4.320 0.002 0.000 0.282 32 K C -0.761 175.844 176.600 0.009 0.000 1.066 32 K CA -0.367 55.927 56.287 0.012 0.000 0.901 32 K CB 0.938 33.443 32.500 0.009 0.000 1.089 32 K HN 0.533 nan 8.250 nan 0.000 0.476 33 V N 6.949 126.870 119.914 0.012 0.000 2.455 33 V HA 0.261 4.382 4.120 0.002 0.000 0.273 33 V C -2.251 173.852 176.094 0.016 0.000 1.045 33 V CA -1.895 60.411 62.300 0.010 0.000 0.976 33 V CB 0.535 32.365 31.823 0.012 0.000 0.993 33 V HN 0.788 nan 8.190 nan 0.000 0.475 34 P HA 0.080 nan 4.420 nan 0.000 0.264 34 P C 0.775 178.092 177.300 0.028 0.000 1.179 34 P CA 0.789 63.900 63.100 0.017 0.000 0.763 34 P CB 0.553 32.262 31.700 0.015 0.000 0.806 35 A N 3.070 125.902 122.820 0.021 0.000 1.873 35 A HA -0.261 4.061 4.320 0.002 0.000 0.219 35 A C 1.472 179.082 177.584 0.044 0.000 1.269 35 A CA 2.315 54.368 52.037 0.027 0.000 0.671 35 A CB -1.400 17.611 19.000 0.018 0.000 0.842 35 A HN 0.616 nan 8.150 nan 0.000 0.460 36 D N -0.193 120.237 120.400 0.049 0.000 3.134 36 D HA 0.327 4.968 4.640 0.002 0.000 0.248 36 D C -0.596 175.776 176.300 0.120 0.000 1.273 36 D CA 0.199 54.244 54.000 0.075 0.000 0.904 36 D CB -0.389 40.449 40.800 0.063 0.000 1.089 36 D HN 0.285 nan 8.370 nan 0.000 0.478 37 T N -0.202 114.419 114.554 0.112 0.000 2.903 37 T HA 0.400 4.752 4.350 0.002 0.000 0.299 37 T C -0.900 173.840 174.700 0.066 0.000 1.093 37 T CA -0.890 61.294 62.100 0.140 0.000 1.002 37 T CB 2.214 71.176 68.868 0.157 0.000 1.127 37 T HN 0.099 nan 8.240 nan 0.000 0.488 38 E N 1.599 121.798 120.200 -0.002 0.000 2.218 38 E HA 0.581 4.932 4.350 0.002 0.000 0.263 38 E C -1.566 174.824 176.600 -0.351 0.000 0.879 38 E CA -0.660 55.677 56.400 -0.105 0.000 0.762 38 E CB 1.107 30.802 29.700 -0.007 0.000 1.166 38 E HN 0.347 nan 8.360 nan 0.000 0.415 39 V N 4.695 124.458 119.914 -0.252 0.000 2.459 39 V HA 0.506 4.627 4.120 0.002 0.000 0.295 39 V C -0.434 175.501 176.094 -0.266 0.000 1.029 39 V CA -0.702 61.436 62.300 -0.269 0.000 0.874 39 V CB 1.571 33.337 31.823 -0.095 0.000 0.985 39 V HN 0.522 nan 8.190 nan 0.000 0.438 40 V N 3.153 122.857 119.914 -0.349 0.000 2.789 40 V HA 0.508 4.630 4.120 0.002 0.000 0.311 40 V C -0.551 175.425 176.094 -0.197 0.000 1.073 40 V CA -0.484 61.643 62.300 -0.288 0.000 0.921 40 V CB 2.198 33.708 31.823 -0.522 0.000 1.009 40 V HN 0.961 nan 8.190 nan 0.000 0.426 41 C N 3.259 122.417 119.300 -0.237 0.000 2.408 41 C HA 0.835 5.296 4.460 0.002 0.000 0.321 41 C C 0.523 175.172 174.990 -0.569 0.000 1.245 41 C CA -0.644 58.077 59.018 -0.495 0.000 1.523 41 C CB 0.988 28.388 27.740 -0.567 0.000 2.178 41 C HN 1.004 nan 8.230 nan 0.000 0.488 42 A N 6.021 128.421 122.820 -0.699 0.000 2.511 42 A HA 0.667 4.989 4.320 0.002 0.000 0.340 42 A C -2.423 174.833 177.584 -0.547 0.000 1.396 42 A CA -1.038 50.726 52.037 -0.456 0.000 0.887 42 A CB 0.090 18.944 19.000 -0.244 0.000 1.145 42 A HN 0.692 nan 8.150 nan 0.000 0.497 43 P HA 0.378 nan 4.420 nan 0.000 0.278 43 P C -2.880 174.521 177.300 0.168 0.000 1.266 43 P CA -1.795 61.311 63.100 0.010 0.000 0.807 43 P CB 0.136 31.964 31.700 0.213 0.000 1.094 44 P HA 0.027 nan 4.420 nan 0.000 0.268 44 P C 1.133 178.496 177.300 0.106 0.000 1.208 44 P CA 0.531 63.747 63.100 0.195 0.000 0.777 44 P CB -0.237 31.625 31.700 0.270 0.000 0.875 45 T N 1.449 116.005 114.554 0.004 0.000 2.737 45 T HA -0.230 4.122 4.350 0.002 0.000 0.269 45 T C 1.668 176.333 174.700 -0.057 0.000 1.040 45 T CA 2.044 64.130 62.100 -0.023 0.000 1.142 45 T CB -0.670 68.167 68.868 -0.051 0.000 0.861 45 T HN 0.489 nan 8.240 nan 0.000 0.456 46 A N -0.090 122.617 122.820 -0.187 0.000 2.168 46 A HA 0.043 4.364 4.320 0.002 0.000 0.215 46 A C 1.262 178.676 177.584 -0.282 0.000 1.152 46 A CA 0.795 52.649 52.037 -0.304 0.000 0.716 46 A CB -0.519 18.177 19.000 -0.508 0.000 0.794 46 A HN 0.609 nan 8.150 nan 0.000 0.465 47 Y N -1.366 118.993 120.300 0.098 0.000 2.531 47 Y HA 0.338 4.889 4.550 0.002 0.000 0.249 47 Y C 1.567 177.597 175.900 0.217 0.000 1.168 47 Y CA -1.196 57.019 58.100 0.191 0.000 1.226 47 Y CB -0.379 38.227 38.460 0.243 0.000 1.177 47 Y HN 0.200 nan 8.280 nan 0.000 0.527 48 I N 0.036 120.746 120.570 0.233 0.000 2.163 48 I HA -0.325 3.847 4.170 0.002 0.000 0.243 48 I C 2.258 178.467 176.117 0.155 0.000 1.085 48 I CA 1.889 63.281 61.300 0.153 0.000 1.347 48 I CB -0.032 38.016 38.000 0.080 0.000 1.044 48 I HN 0.158 nan 8.210 nan 0.000 0.408 49 D N 0.642 121.141 120.400 0.164 0.000 2.084 49 D HA -0.248 4.393 4.640 0.002 0.000 0.194 49 D C 2.042 178.451 176.300 0.183 0.000 0.990 49 D CA 1.326 55.412 54.000 0.143 0.000 0.826 49 D CB -0.215 40.662 40.800 0.129 0.000 0.971 49 D HN 0.261 nan 8.370 nan 0.000 0.453 50 F N 1.113 121.142 119.950 0.133 0.000 2.126 50 F HA -0.153 4.375 4.527 0.003 0.000 0.299 50 F C 2.079 177.951 175.800 0.121 0.000 1.096 50 F CA 2.042 60.124 58.000 0.136 0.000 1.255 50 F CB -0.543 38.581 39.000 0.207 0.000 0.997 50 F HN 0.011 nan 8.300 nan 0.000 0.479 51 A N 0.296 123.205 122.820 0.150 0.000 1.898 51 A HA -0.182 4.139 4.320 0.002 0.000 0.216 51 A C 2.184 179.736 177.584 -0.053 0.000 1.181 51 A CA 1.687 53.743 52.037 0.031 0.000 0.620 51 A CB -0.756 18.371 19.000 0.212 0.000 0.819 51 A HN 0.401 nan 8.150 nan 0.000 0.442 52 R N 0.074 120.571 120.500 -0.004 0.000 2.120 52 R HA -0.093 4.248 4.340 0.002 0.000 0.234 52 R C 2.125 178.397 176.300 -0.047 0.000 1.123 52 R CA 2.041 58.134 56.100 -0.012 0.000 0.975 52 R CB -0.604 29.706 30.300 0.016 0.000 0.866 52 R HN 0.696 nan 8.270 nan 0.000 0.446 53 Q N -0.494 119.256 119.800 -0.082 0.000 2.083 53 Q HA -0.054 4.287 4.340 0.002 0.000 0.198 53 Q C 1.630 177.541 176.000 -0.148 0.000 0.969 53 Q CA 1.223 56.969 55.803 -0.095 0.000 0.838 53 Q CB 0.091 28.783 28.738 -0.076 0.000 0.900 53 Q HN 0.096 nan 8.270 nan 0.000 0.436 54 K N 0.083 120.315 120.400 -0.279 0.000 2.116 54 K HA 0.020 4.341 4.320 0.002 0.000 0.203 54 K C 0.539 177.061 176.600 -0.131 0.000 1.052 54 K CA 0.179 56.309 56.287 -0.261 0.000 0.952 54 K CB -0.290 31.920 32.500 -0.483 0.000 0.729 54 K HN 0.091 nan 8.250 nan 0.000 0.446 55 L N 2.823 123.987 121.223 -0.098 0.000 2.410 55 L HA 0.019 4.361 4.340 0.002 0.000 0.273 55 L C 0.103 176.965 176.870 -0.013 0.000 1.152 55 L CA -0.051 54.775 54.840 -0.023 0.000 0.855 55 L CB 0.168 42.230 42.059 0.005 0.000 1.129 55 L HN 0.079 nan 8.230 nan 0.000 0.463 56 D N 5.785 126.188 120.400 0.004 0.000 2.382 56 D HA 0.105 4.747 4.640 0.002 0.000 0.240 56 D C -1.438 174.871 176.300 0.015 0.000 1.146 56 D CA -0.866 53.139 54.000 0.007 0.000 0.897 56 D CB 1.057 41.865 40.800 0.014 0.000 1.197 56 D HN 0.408 nan 8.370 nan 0.000 0.432 57 P HA -0.201 nan 4.420 nan 0.000 0.223 57 P C 0.605 177.923 177.300 0.030 0.000 1.144 57 P CA 1.191 64.303 63.100 0.021 0.000 0.783 57 P CB -0.132 31.578 31.700 0.017 0.000 0.771 58 K N -0.304 120.113 120.400 0.028 0.000 2.442 58 K HA 0.012 4.333 4.320 0.002 0.000 0.198 58 K C 0.760 177.380 176.600 0.034 0.000 1.042 58 K CA 0.631 56.937 56.287 0.032 0.000 0.958 58 K CB -0.337 32.180 32.500 0.028 0.000 0.766 58 K HN 0.197 nan 8.250 nan 0.000 0.474 59 I N 1.692 122.283 120.570 0.036 0.000 2.406 59 I HA 0.293 4.465 4.170 0.002 0.000 0.290 59 I C -0.312 175.827 176.117 0.038 0.000 0.999 59 I CA -1.132 60.188 61.300 0.033 0.000 1.124 59 I CB 1.892 39.921 38.000 0.049 0.000 1.289 59 I HN 0.083 nan 8.210 nan 0.000 0.441 60 A N 6.246 129.094 122.820 0.048 0.000 2.322 60 A HA 0.725 5.047 4.320 0.002 0.000 0.269 60 A C -0.375 177.246 177.584 0.061 0.000 1.094 60 A CA -0.358 51.745 52.037 0.110 0.000 0.807 60 A CB 0.894 20.058 19.000 0.273 0.000 1.047 60 A HN 0.467 nan 8.150 nan 0.000 0.487 61 V N 0.622 120.590 119.914 0.091 0.000 2.581 61 V HA 0.699 4.821 4.120 0.002 0.000 0.303 61 V C 0.435 176.588 176.094 0.098 0.000 1.041 61 V CA -0.032 62.282 62.300 0.024 0.000 0.907 61 V CB 1.417 33.245 31.823 0.009 0.000 0.994 61 V HN 1.251 nan 8.190 nan 0.000 0.442 62 A N 3.195 126.028 122.820 0.022 0.000 2.380 62 A HA 0.962 5.284 4.320 0.002 0.000 0.315 62 A C -0.163 177.432 177.584 0.018 0.000 1.101 62 A CA -0.365 51.727 52.037 0.091 0.000 0.771 62 A CB 1.647 20.698 19.000 0.086 0.000 1.287 62 A HN 1.275 nan 8.150 nan 0.000 0.436 63 A N 0.269 123.120 122.820 0.052 0.000 2.293 63 A HA 0.536 4.858 4.320 0.002 0.000 0.302 63 A C 0.487 178.077 177.584 0.010 0.000 1.119 63 A CA -0.385 51.665 52.037 0.022 0.000 0.823 63 A CB 0.392 19.411 19.000 0.031 0.000 1.097 63 A HN 0.873 nan 8.150 nan 0.000 0.491 64 Q N -0.189 119.602 119.800 -0.015 0.000 2.425 64 Q HA 0.068 4.409 4.340 0.002 0.000 0.204 64 Q C -0.177 175.812 176.000 -0.018 0.000 0.933 64 Q CA 0.518 56.302 55.803 -0.032 0.000 0.939 64 Q CB 0.137 28.838 28.738 -0.061 0.000 1.044 64 Q HN 0.750 nan 8.270 nan 0.000 0.513 65 N N -1.094 117.603 118.700 -0.005 0.000 3.951 65 N HA 0.222 4.963 4.740 0.002 0.000 0.222 65 N C -2.018 173.502 175.510 0.017 0.000 1.352 65 N CA -0.493 52.559 53.050 0.004 0.000 0.852 65 N CB 1.053 39.525 38.487 -0.026 0.000 1.444 65 N HN 0.119 nan 8.380 nan 0.000 0.473 66 C N -0.942 118.381 119.300 0.038 0.000 3.306 66 C HA 0.716 5.178 4.460 0.002 0.000 0.335 66 C C -1.323 173.738 174.990 0.119 0.000 1.382 66 C CA -1.007 58.052 59.018 0.068 0.000 1.254 66 C CB 0.085 27.861 27.740 0.060 0.000 1.555 66 C HN 0.714 nan 8.230 nan 0.000 0.463 67 Y N 1.720 121.994 120.300 -0.042 0.000 2.496 67 Y HA 0.587 5.138 4.550 0.002 0.000 0.325 67 Y C 1.574 177.421 175.900 -0.089 0.000 1.271 67 Y CA -0.466 57.565 58.100 -0.115 0.000 1.368 67 Y CB 1.216 39.554 38.460 -0.204 0.000 1.415 67 Y HN 0.875 nan 8.280 nan 0.000 0.527 68 K N 0.661 120.476 120.400 -0.974 0.000 2.417 68 K HA 0.350 4.671 4.320 0.002 0.000 0.196 68 K C -0.802 175.253 176.600 -0.908 0.000 1.023 68 K CA 0.433 56.277 56.287 -0.738 0.000 1.122 68 K CB -0.338 31.701 32.500 -0.768 0.000 0.850 68 K HN 0.267 nan 8.250 nan 0.000 0.521 69 V N -2.869 116.575 119.914 -0.783 0.000 3.130 69 V HA 0.310 4.432 4.120 0.002 0.000 0.310 69 V C 1.218 177.152 176.094 -0.266 0.000 1.158 69 V CA -0.449 61.419 62.300 -0.720 0.000 1.029 69 V CB 1.399 33.060 31.823 -0.270 0.000 1.057 69 V HN 0.197 nan 8.190 nan 0.000 0.436 70 T N -1.248 113.275 114.554 -0.051 0.000 2.857 70 T HA 0.102 4.454 4.350 0.002 0.000 0.266 70 T C 0.734 175.518 174.700 0.141 0.000 1.048 70 T CA 1.244 63.450 62.100 0.177 0.000 1.139 70 T CB -0.472 68.501 68.868 0.175 0.000 0.874 70 T HN 0.750 nan 8.240 nan 0.000 0.455 71 N N -0.209 118.573 118.700 0.136 0.000 2.825 71 N HA 0.624 5.365 4.740 0.002 0.000 0.253 71 N C -0.583 175.054 175.510 0.212 0.000 1.426 71 N CA 0.061 53.200 53.050 0.148 0.000 0.851 71 N CB 1.964 40.505 38.487 0.090 0.000 1.470 71 N HN 0.612 nan 8.380 nan 0.000 0.517 72 G N -0.910 107.992 108.800 0.171 0.000 2.356 72 G HA2 0.406 4.368 3.960 0.002 0.000 0.300 72 G HA3 0.406 4.368 3.960 0.002 0.000 0.300 72 G C -1.556 173.234 174.900 -0.184 0.000 1.331 72 G CA -0.222 44.921 45.100 0.071 0.000 0.905 72 G HN 0.581 nan 8.290 nan 0.000 0.587 73 A N 0.042 122.516 122.820 -0.576 0.000 3.048 73 A HA 0.629 4.950 4.320 0.002 0.000 0.264 73 A C -0.572 176.443 177.584 -0.947 0.000 1.796 73 A CA 0.075 51.757 52.037 -0.592 0.000 1.445 73 A CB -1.178 17.543 19.000 -0.465 0.000 1.074 73 A HN 0.919 nan 8.150 nan 0.000 0.621 74 F N 0.409 120.305 119.950 -0.089 0.000 2.622 74 F HA 0.208 4.736 4.527 0.002 0.000 0.338 74 F C 0.657 176.361 175.800 -0.160 0.000 1.334 74 F CA -0.668 57.222 58.000 -0.183 0.000 1.179 74 F CB 0.601 39.407 39.000 -0.324 0.000 1.471 74 F HN 0.137 nan 8.300 nan 0.000 0.576 75 T N 1.102 115.630 114.554 -0.044 0.000 2.866 75 T HA 0.347 4.699 4.350 0.002 0.000 0.293 75 T C 1.197 175.871 174.700 -0.044 0.000 1.005 75 T CA 1.547 63.621 62.100 -0.043 0.000 1.162 75 T CB 0.500 69.335 68.868 -0.055 0.000 0.968 75 T HN 0.986 nan 8.240 nan 0.000 0.530 76 G N 2.791 111.565 108.800 -0.044 0.000 2.195 76 G HA2 -0.176 3.786 3.960 0.002 0.000 0.246 76 G HA3 -0.176 3.786 3.960 0.002 0.000 0.246 76 G C -0.005 174.852 174.900 -0.071 0.000 0.984 76 G CA -0.309 44.754 45.100 -0.062 0.000 0.633 76 G HN 0.624 nan 8.290 nan 0.000 0.525 77 E N 0.260 120.424 120.200 -0.058 0.000 2.232 77 E HA 0.741 5.092 4.350 0.002 0.000 0.264 77 E C 0.568 177.171 176.600 0.006 0.000 0.973 77 E CA -0.357 56.007 56.400 -0.059 0.000 0.849 77 E CB 2.016 31.623 29.700 -0.156 0.000 1.198 77 E HN 0.828 nan 8.360 nan 0.000 0.407 78 I N -2.436 118.153 120.570 0.031 0.000 2.828 78 I HA 0.563 4.734 4.170 0.002 0.000 0.302 78 I C -0.175 176.000 176.117 0.097 0.000 1.101 78 I CA -0.905 60.427 61.300 0.054 0.000 1.031 78 I CB 2.242 40.259 38.000 0.028 0.000 1.231 78 I HN 0.379 nan 8.210 nan 0.000 0.427 79 S N 2.185 117.948 115.700 0.105 0.000 2.681 79 S HA 0.619 5.090 4.470 0.002 0.000 0.299 79 S C -2.221 172.433 174.600 0.090 0.000 1.113 79 S CA -1.443 56.841 58.200 0.140 0.000 1.013 79 S CB 1.630 64.936 63.200 0.177 0.000 1.076 79 S HN 0.553 nan 8.310 nan 0.000 0.534 80 P HA 0.001 nan 4.420 nan 0.000 0.216 80 P C 1.685 178.969 177.300 -0.027 0.000 1.150 80 P CA 1.631 64.716 63.100 -0.026 0.000 0.837 80 P CB -0.407 31.195 31.700 -0.163 0.000 0.786 81 G N -0.807 107.993 108.800 0.001 0.000 2.442 81 G HA2 -0.261 3.701 3.960 0.002 0.000 0.219 81 G HA3 -0.261 3.701 3.960 0.002 0.000 0.219 81 G C 1.424 176.332 174.900 0.013 0.000 1.141 81 G CA 0.858 45.960 45.100 0.003 0.000 0.763 81 G HN 0.229 nan 8.290 nan 0.000 0.554 82 M N -0.193 119.425 119.600 0.030 0.000 2.200 82 M HA 0.140 4.621 4.480 0.002 0.000 0.265 82 M C 2.502 178.813 176.300 0.019 0.000 1.066 82 M CA 0.885 56.201 55.300 0.028 0.000 1.127 82 M CB -0.257 32.365 32.600 0.037 0.000 1.379 82 M HN 0.177 nan 8.290 nan 0.000 0.420 83 I N 0.364 120.944 120.570 0.016 0.000 2.179 83 I HA -0.305 3.867 4.170 0.002 0.000 0.242 83 I C 2.329 178.448 176.117 0.003 0.000 1.088 83 I CA 1.481 62.789 61.300 0.013 0.000 1.357 83 I CB -0.410 37.597 38.000 0.012 0.000 1.051 83 I HN 0.254 nan 8.210 nan 0.000 0.409 84 K N 0.262 120.653 120.400 -0.014 0.000 2.097 84 K HA -0.237 4.084 4.320 0.002 0.000 0.206 84 K C 1.716 178.310 176.600 -0.011 0.000 1.049 84 K CA 1.796 58.068 56.287 -0.025 0.000 0.933 84 K CB -0.310 32.163 32.500 -0.046 0.000 0.717 84 K HN 0.229 nan 8.250 nan 0.000 0.442 85 D N 0.302 120.700 120.400 -0.002 0.000 2.218 85 D HA -0.136 4.506 4.640 0.002 0.000 0.204 85 D C 1.000 177.307 176.300 0.012 0.000 0.976 85 D CA 0.858 54.861 54.000 0.005 0.000 0.853 85 D CB 0.068 40.874 40.800 0.011 0.000 0.939 85 D HN 0.154 nan 8.370 nan 0.000 0.481 86 C N -0.930 118.380 119.300 0.017 0.000 2.697 86 C HA 0.548 5.009 4.460 0.002 0.000 0.267 86 C C 1.860 176.864 174.990 0.024 0.000 1.278 86 C CA 0.366 59.400 59.018 0.027 0.000 1.708 86 C CB -0.704 27.058 27.740 0.037 0.000 1.860 86 C HN 0.620 nan 8.230 nan 0.000 0.589 87 G N 0.477 109.286 108.800 0.014 0.000 2.194 87 G HA2 -0.079 3.883 3.960 0.002 0.000 0.236 87 G HA3 -0.079 3.883 3.960 0.002 0.000 0.236 87 G C 0.191 175.101 174.900 0.016 0.000 0.987 87 G CA 0.162 45.268 45.100 0.011 0.000 0.635 87 G HN 0.867 nan 8.290 nan 0.000 0.520 88 A N 0.227 123.060 122.820 0.021 0.000 2.371 88 A HA 0.729 5.051 4.320 0.002 0.000 0.257 88 A C 1.349 178.941 177.584 0.013 0.000 1.089 88 A CA 1.389 53.449 52.037 0.038 0.000 0.794 88 A CB 0.496 19.523 19.000 0.045 0.000 1.029 88 A HN 1.467 nan 8.150 nan 0.000 0.488 89 T N -2.785 111.788 114.554 0.033 0.000 3.058 89 T HA 0.333 4.684 4.350 0.002 0.000 0.278 89 T C -0.312 174.229 174.700 -0.265 0.000 0.974 89 T CA -0.162 61.864 62.100 -0.124 0.000 0.893 89 T CB -0.255 68.509 68.868 -0.174 0.000 1.138 89 T HN 0.577 nan 8.240 nan 0.000 0.529 90 W N -0.006 121.297 121.300 0.004 0.000 3.029 90 W HA 0.758 5.419 4.660 0.002 0.000 0.339 90 W C -1.368 175.149 176.519 -0.004 0.000 1.198 90 W CA -1.072 56.282 57.345 0.015 0.000 1.148 90 W CB 1.974 31.472 29.460 0.062 0.000 1.451 90 W HN -0.041 nan 8.180 nan 0.000 0.564 91 V N 2.199 122.289 119.914 0.293 0.000 2.777 91 V HA 0.603 4.725 4.120 0.002 0.000 0.306 91 V C -1.541 174.640 176.094 0.144 0.000 1.112 91 V CA -0.922 61.469 62.300 0.152 0.000 0.917 91 V CB 1.917 33.784 31.823 0.074 0.000 1.018 91 V HN 0.325 nan 8.190 nan 0.000 0.426 92 V N 7.842 127.813 119.914 0.095 0.000 2.461 92 V HA 0.517 4.639 4.120 0.002 0.000 0.275 92 V C -0.035 176.100 176.094 0.069 0.000 1.047 92 V CA -0.180 62.169 62.300 0.083 0.000 0.955 92 V CB 1.186 33.053 31.823 0.074 0.000 0.988 92 V HN 0.693 nan 8.190 nan 0.000 0.471 93 L N 3.469 124.727 121.223 0.060 0.000 2.401 93 L HA 0.741 5.083 4.340 0.002 0.000 0.266 93 L C 0.955 177.845 176.870 0.034 0.000 0.991 93 L CA -0.340 54.525 54.840 0.040 0.000 0.818 93 L CB 2.010 44.078 42.059 0.014 0.000 1.321 93 L HN 0.813 nan 8.230 nan 0.000 0.413 94 G N 0.173 108.991 108.800 0.030 0.000 2.143 94 G HA2 -0.263 3.699 3.960 0.002 0.000 0.248 94 G HA3 -0.263 3.699 3.960 0.002 0.000 0.248 94 G C 0.310 175.210 174.900 0.000 0.000 0.991 94 G CA 0.075 45.176 45.100 0.001 0.000 0.689 94 G HN 0.787 nan 8.290 nan 0.000 0.522 95 H N 1.432 120.485 119.070 -0.028 0.000 2.972 95 H HA 0.225 4.782 4.556 0.003 0.000 0.343 95 H C 2.137 177.433 175.328 -0.053 0.000 1.054 95 H CA 1.159 57.193 56.048 -0.025 0.000 1.412 95 H CB 0.899 30.662 29.762 0.001 0.000 1.385 95 H HN 0.408 nan 8.280 nan 0.000 0.600 96 S N 3.156 118.676 115.700 -0.300 0.000 2.407 96 S HA -0.243 4.229 4.470 0.002 0.000 0.235 96 S C 1.633 176.274 174.600 0.069 0.000 1.036 96 S CA 1.752 59.892 58.200 -0.100 0.000 1.013 96 S CB -0.139 63.053 63.200 -0.015 0.000 0.820 96 S HN 0.757 nan 8.310 nan 0.000 0.476 97 E N 0.780 121.202 120.200 0.370 0.000 2.072 97 E HA -0.009 4.343 4.350 0.002 0.000 0.191 97 E C 2.508 179.249 176.600 0.234 0.000 0.985 97 E CA 0.832 57.391 56.400 0.264 0.000 0.801 97 E CB -0.008 29.863 29.700 0.285 0.000 0.750 97 E HN 0.315 nan 8.360 nan 0.000 0.452 98 R N 0.571 121.230 120.500 0.266 0.000 2.096 98 R HA -0.034 4.307 4.340 0.002 0.000 0.235 98 R C 2.155 178.519 176.300 0.106 0.000 1.127 98 R CA 1.125 57.386 56.100 0.268 0.000 0.968 98 R CB -0.425 29.966 30.300 0.151 0.000 0.861 98 R HN 0.193 nan 8.270 nan 0.000 0.440 99 R N -0.574 119.867 120.500 -0.099 0.000 2.057 99 R HA -0.033 4.308 4.340 0.002 0.000 0.229 99 R C 2.038 178.182 176.300 -0.261 0.000 1.136 99 R CA 1.488 57.423 56.100 -0.275 0.000 0.952 99 R CB -0.297 29.633 30.300 -0.617 0.000 0.848 99 R HN 0.481 nan 8.270 nan 0.000 0.430 100 H N -1.024 118.057 119.070 0.018 0.000 2.497 100 H HA 0.087 4.644 4.556 0.003 0.000 0.282 100 H C 1.778 177.046 175.328 -0.100 0.000 1.003 100 H CA 0.446 56.477 56.048 -0.027 0.000 1.307 100 H CB 0.530 30.277 29.762 -0.024 0.000 1.437 100 H HN -0.065 nan 8.280 nan 0.000 0.544 101 V N -0.459 119.383 119.914 -0.119 0.000 2.795 101 V HA -0.051 4.070 4.120 0.002 0.000 0.243 101 V C 0.688 176.404 176.094 -0.630 0.000 1.069 101 V CA 1.095 63.134 62.300 -0.435 0.000 1.089 101 V CB -0.006 31.389 31.823 -0.714 0.000 0.756 101 V HN 0.282 nan 8.190 nan 0.000 0.471 102 F N 0.585 120.547 119.950 0.020 0.000 2.678 102 F HA 0.528 5.056 4.527 0.003 0.000 0.305 102 F C 1.759 177.564 175.800 0.008 0.000 1.090 102 F CA 0.299 58.306 58.000 0.011 0.000 1.272 102 F CB -0.091 38.912 39.000 0.004 0.000 1.060 102 F HN 0.216 nan 8.300 nan 0.000 0.576 103 G N 0.696 109.552 108.800 0.092 0.000 2.198 103 G HA2 -0.287 3.674 3.960 0.002 0.000 0.260 103 G HA3 -0.287 3.674 3.960 0.002 0.000 0.260 103 G C -0.348 174.591 174.900 0.065 0.000 1.025 103 G CA -0.085 45.056 45.100 0.068 0.000 0.769 103 G HN 0.224 nan 8.290 nan 0.000 0.507 104 D N 1.166 121.604 120.400 0.063 0.000 2.382 104 D HA 0.435 5.076 4.640 0.002 0.000 0.259 104 D C 1.211 177.519 176.300 0.012 0.000 1.224 104 D CA 0.885 54.911 54.000 0.043 0.000 0.894 104 D CB 0.912 41.735 40.800 0.038 0.000 1.127 104 D HN 0.568 nan 8.370 nan 0.000 0.487 105 S N 1.748 117.460 115.700 0.019 0.000 2.603 105 S HA 0.123 4.594 4.470 0.002 0.000 0.268 105 S C 1.011 175.611 174.600 0.000 0.000 1.317 105 S CA -0.746 57.461 58.200 0.012 0.000 1.012 105 S CB 1.490 64.701 63.200 0.018 0.000 0.926 105 S HN 0.308 nan 8.310 nan 0.000 0.539 106 D N 0.672 121.073 120.400 0.002 0.000 2.182 106 D HA -0.148 4.494 4.640 0.002 0.000 0.201 106 D C 1.703 177.997 176.300 -0.009 0.000 0.986 106 D CA 1.478 55.476 54.000 -0.003 0.000 0.847 106 D CB -0.070 40.734 40.800 0.006 0.000 0.942 106 D HN 0.885 nan 8.370 nan 0.000 0.467 107 E N 0.502 120.698 120.200 -0.006 0.000 2.072 107 E HA -0.122 4.229 4.350 0.002 0.000 0.191 107 E C 2.375 178.955 176.600 -0.033 0.000 0.985 107 E CA 0.303 56.695 56.400 -0.014 0.000 0.801 107 E CB -0.063 29.633 29.700 -0.007 0.000 0.750 107 E HN 0.185 nan 8.360 nan 0.000 0.452 108 L N 0.847 122.053 121.223 -0.029 0.000 2.046 108 L HA -0.175 4.167 4.340 0.002 0.000 0.208 108 L C 2.409 179.241 176.870 -0.062 0.000 1.077 108 L CA 1.210 56.019 54.840 -0.051 0.000 0.747 108 L CB -0.231 41.819 42.059 -0.016 0.000 0.896 108 L HN 0.320 nan 8.230 nan 0.000 0.432 109 I N -0.443 120.104 120.570 -0.038 0.000 2.264 109 I HA -0.240 3.932 4.170 0.002 0.000 0.248 109 I C 2.529 178.616 176.117 -0.051 0.000 1.111 109 I CA 1.308 62.585 61.300 -0.038 0.000 1.382 109 I CB -0.772 37.212 38.000 -0.027 0.000 1.060 109 I HN 0.333 nan 8.210 nan 0.000 0.418 110 G N 0.003 108.774 108.800 -0.049 0.000 2.418 110 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 110 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 110 G C 1.564 176.425 174.900 -0.066 0.000 1.158 110 G CA 0.367 45.435 45.100 -0.053 0.000 0.771 110 G HN 0.410 nan 8.290 nan 0.000 0.545 111 Q N 0.064 119.815 119.800 -0.080 0.000 2.119 111 Q HA 0.003 4.345 4.340 0.002 0.000 0.201 111 Q C 2.547 178.483 176.000 -0.107 0.000 0.972 111 Q CA 1.049 56.789 55.803 -0.105 0.000 0.847 111 Q CB -0.085 28.563 28.738 -0.151 0.000 0.903 111 Q HN 0.402 nan 8.270 nan 0.000 0.433 112 K N 0.089 120.422 120.400 -0.112 0.000 2.097 112 K HA -0.094 4.228 4.320 0.002 0.000 0.205 112 K C 2.099 178.673 176.600 -0.044 0.000 1.050 112 K CA 1.130 57.368 56.287 -0.082 0.000 0.938 112 K CB -0.034 32.425 32.500 -0.068 0.000 0.718 112 K HN 0.012 nan 8.250 nan 0.000 0.442 113 V N 1.534 121.411 119.914 -0.062 0.000 2.295 113 V HA -0.273 3.848 4.120 0.002 0.000 0.246 113 V C 2.388 178.427 176.094 -0.091 0.000 1.049 113 V CA 2.093 64.344 62.300 -0.081 0.000 1.024 113 V CB -0.702 31.059 31.823 -0.104 0.000 0.648 113 V HN 0.360 nan 8.190 nan 0.000 0.447 114 A N -0.966 121.809 122.820 -0.075 0.000 1.883 114 A HA -0.318 4.004 4.320 0.002 0.000 0.217 114 A C 2.268 179.831 177.584 -0.034 0.000 1.186 114 A CA 2.234 54.233 52.037 -0.065 0.000 0.624 114 A CB -0.969 18.002 19.000 -0.048 0.000 0.822 114 A HN 0.729 nan 8.150 nan 0.000 0.444 115 H N -0.485 118.517 119.070 -0.114 0.000 2.357 115 H HA -0.021 4.537 4.556 0.003 0.000 0.301 115 H C 2.339 177.611 175.328 -0.093 0.000 1.082 115 H CA 1.325 57.309 56.048 -0.107 0.000 1.342 115 H CB -0.039 29.644 29.762 -0.132 0.000 1.389 115 H HN 0.439 nan 8.280 nan 0.000 0.511 116 A N 1.332 124.049 122.820 -0.172 0.000 1.902 116 A HA -0.125 4.196 4.320 0.002 0.000 0.217 116 A C 2.703 180.159 177.584 -0.212 0.000 1.181 116 A CA 1.250 53.162 52.037 -0.209 0.000 0.623 116 A CB -0.837 18.103 19.000 -0.101 0.000 0.818 116 A HN 0.420 nan 8.150 nan 0.000 0.443 117 L N -0.938 120.181 121.223 -0.173 0.000 2.093 117 L HA -0.165 4.177 4.340 0.002 0.000 0.208 117 L C 3.066 179.838 176.870 -0.164 0.000 1.085 117 L CA 0.969 55.708 54.840 -0.169 0.000 0.755 117 L CB -0.541 41.420 42.059 -0.164 0.000 0.904 117 L HN 0.443 nan 8.230 nan 0.000 0.435 118 A N -0.593 122.130 122.820 -0.162 0.000 2.019 118 A HA -0.163 4.159 4.320 0.002 0.000 0.219 118 A C 2.040 179.522 177.584 -0.169 0.000 1.164 118 A CA 1.289 53.244 52.037 -0.136 0.000 0.644 118 A CB -0.249 18.698 19.000 -0.089 0.000 0.805 118 A HN 0.325 nan 8.150 nan 0.000 0.449 119 E N -1.240 118.803 120.200 -0.261 0.000 2.502 119 E HA 0.153 4.505 4.350 0.002 0.000 0.194 119 E C 1.178 177.674 176.600 -0.173 0.000 1.062 119 E CA 0.662 56.917 56.400 -0.241 0.000 0.867 119 E CB -0.122 29.365 29.700 -0.355 0.000 0.888 119 E HN 0.790 nan 8.360 nan 0.000 0.510 120 G N 1.265 109.964 108.800 -0.168 0.000 2.132 120 G HA2 -0.256 3.706 3.960 0.002 0.000 0.234 120 G HA3 -0.256 3.706 3.960 0.002 0.000 0.234 120 G C -0.026 174.759 174.900 -0.191 0.000 0.989 120 G CA 0.223 45.229 45.100 -0.157 0.000 0.676 120 G HN 0.196 nan 8.290 nan 0.000 0.522 121 L N 1.115 122.217 121.223 -0.203 0.000 2.399 121 L HA 0.800 5.141 4.340 0.002 0.000 0.265 121 L C 1.149 177.839 176.870 -0.301 0.000 1.089 121 L CA 0.181 54.884 54.840 -0.229 0.000 0.802 121 L CB 1.180 43.145 42.059 -0.157 0.000 1.180 121 L HN 0.321 nan 8.230 nan 0.000 0.454 122 G N 1.914 110.421 108.800 -0.488 0.000 2.448 122 G HA2 0.546 4.508 3.960 0.002 0.000 0.285 122 G HA3 0.546 4.508 3.960 0.002 0.000 0.285 122 G C -1.408 173.464 174.900 -0.047 0.000 1.176 122 G CA -0.342 44.348 45.100 -0.682 0.000 0.852 122 G HN 0.462 nan 8.290 nan 0.000 0.530 123 V N 2.076 122.092 119.914 0.169 0.000 2.588 123 V HA 0.368 4.489 4.120 0.002 0.000 0.304 123 V C -0.268 175.988 176.094 0.270 0.000 1.042 123 V CA -0.539 61.893 62.300 0.220 0.000 0.877 123 V CB 1.817 33.651 31.823 0.019 0.000 0.996 123 V HN 0.640 nan 8.190 nan 0.000 0.425 124 I N 4.339 125.021 120.570 0.187 0.000 2.337 124 I HA 0.557 4.729 4.170 0.002 0.000 0.285 124 I C 0.554 176.682 176.117 0.019 0.000 1.041 124 I CA -0.223 61.090 61.300 0.021 0.000 1.199 124 I CB 1.299 39.283 38.000 -0.027 0.000 1.370 124 I HN 0.698 nan 8.210 nan 0.000 0.470 125 A N 6.256 129.075 122.820 -0.002 0.000 2.276 125 A HA 0.527 4.848 4.320 0.002 0.000 0.300 125 A C -0.274 177.304 177.584 -0.009 0.000 1.235 125 A CA -0.353 51.680 52.037 -0.007 0.000 0.867 125 A CB 0.173 19.159 19.000 -0.024 0.000 1.137 125 A HN 0.755 nan 8.150 nan 0.000 0.527 126 C N 3.208 122.498 119.300 -0.016 0.000 2.365 126 C HA 0.774 5.235 4.460 0.002 0.000 0.351 126 C C 0.368 175.338 174.990 -0.033 0.000 1.240 126 C CA -0.436 58.555 59.018 -0.044 0.000 2.062 126 C CB -0.587 27.091 27.740 -0.103 0.000 2.387 126 C HN 0.778 nan 8.230 nan 0.000 0.537 127 I N 0.179 120.744 120.570 -0.009 0.000 2.994 127 I HA 1.014 5.186 4.170 0.002 0.000 0.306 127 I C -0.272 175.893 176.117 0.081 0.000 1.195 127 I CA -0.525 60.801 61.300 0.043 0.000 1.001 127 I CB 2.333 40.377 38.000 0.072 0.000 1.244 127 I HN 0.839 nan 8.210 nan 0.000 0.437 128 G N 2.429 111.309 108.800 0.133 0.000 2.402 128 G HA2 0.356 4.317 3.960 0.002 0.000 0.301 128 G HA3 0.356 4.317 3.960 0.002 0.000 0.301 128 G C -1.974 173.043 174.900 0.195 0.000 1.615 128 G CA -0.683 44.513 45.100 0.160 0.000 0.889 128 G HN 0.977 nan 8.290 nan 0.000 0.647 129 E N 1.440 121.805 120.200 0.276 0.000 2.222 129 E HA 0.522 4.874 4.350 0.002 0.000 0.272 129 E C -0.417 176.306 176.600 0.206 0.000 0.982 129 E CA -0.506 56.013 56.400 0.197 0.000 0.842 129 E CB 2.054 31.845 29.700 0.151 0.000 1.144 129 E HN 0.444 nan 8.360 nan 0.000 0.397 130 K N 1.141 121.584 120.400 0.073 0.000 2.102 130 K HA 0.110 4.431 4.320 0.002 0.000 0.244 130 K C 1.064 177.745 176.600 0.136 0.000 1.021 130 K CA -0.674 55.631 56.287 0.030 0.000 0.913 130 K CB 0.637 33.070 32.500 -0.111 0.000 1.062 130 K HN 0.308 nan 8.250 nan 0.000 0.485 131 L N 2.271 123.582 121.223 0.147 0.000 2.012 131 L HA -0.247 4.094 4.340 0.002 0.000 0.210 131 L C 1.947 178.856 176.870 0.066 0.000 1.073 131 L CA 2.086 57.031 54.840 0.175 0.000 0.748 131 L CB -0.711 41.432 42.059 0.140 0.000 0.891 131 L HN 0.887 nan 8.230 nan 0.000 0.431 132 D N -0.981 119.436 120.400 0.029 0.000 2.123 132 D HA -0.274 4.368 4.640 0.002 0.000 0.196 132 D C 1.680 177.974 176.300 -0.010 0.000 0.992 132 D CA 1.907 55.909 54.000 0.004 0.000 0.833 132 D CB -0.526 40.272 40.800 -0.004 0.000 0.954 132 D HN 0.615 nan 8.370 nan 0.000 0.455 133 E N 0.098 120.293 120.200 -0.007 0.000 2.106 133 E HA -0.164 4.188 4.350 0.002 0.000 0.192 133 E C 2.301 178.868 176.600 -0.055 0.000 0.984 133 E CA 0.762 57.149 56.400 -0.021 0.000 0.806 133 E CB -0.050 29.647 29.700 -0.005 0.000 0.750 133 E HN 0.130 nan 8.360 nan 0.000 0.458 134 R N 1.410 121.869 120.500 -0.069 0.000 2.073 134 R HA -0.150 4.191 4.340 0.002 0.000 0.234 134 R C 2.068 178.277 176.300 -0.153 0.000 1.134 134 R CA 1.441 57.428 56.100 -0.188 0.000 0.952 134 R CB -0.063 30.055 30.300 -0.305 0.000 0.850 134 R HN 0.036 nan 8.270 nan 0.000 0.433 135 E N 0.390 120.538 120.200 -0.086 0.000 2.049 135 E HA -0.194 4.158 4.350 0.002 0.000 0.198 135 E C 1.812 178.376 176.600 -0.061 0.000 1.007 135 E CA 1.678 58.040 56.400 -0.063 0.000 0.809 135 E CB -0.584 29.100 29.700 -0.027 0.000 0.749 135 E HN 0.486 nan 8.360 nan 0.000 0.450 136 A N 0.111 122.900 122.820 -0.051 0.000 2.248 136 A HA 0.152 4.474 4.320 0.002 0.000 0.210 136 A C 1.644 179.194 177.584 -0.056 0.000 1.174 136 A CA 1.235 53.246 52.037 -0.044 0.000 0.750 136 A CB -0.543 18.439 19.000 -0.031 0.000 0.780 136 A HN 0.329 nan 8.150 nan 0.000 0.478 137 G N -0.182 108.568 108.800 -0.082 0.000 2.176 137 G HA2 -0.261 3.700 3.960 0.002 0.000 0.252 137 G HA3 -0.261 3.700 3.960 0.002 0.000 0.252 137 G C 0.448 175.292 174.900 -0.094 0.000 1.024 137 G CA 0.404 45.447 45.100 -0.095 0.000 0.755 137 G HN 1.341 nan 8.290 nan 0.000 0.507 138 I N -3.192 117.323 120.570 -0.091 0.000 3.889 138 I HA 0.322 4.493 4.170 0.002 0.000 0.332 138 I C 1.658 177.704 176.117 -0.119 0.000 1.493 138 I CA 0.255 61.502 61.300 -0.088 0.000 1.158 138 I CB -0.197 37.772 38.000 -0.053 0.000 1.117 138 I HN -0.072 nan 8.210 nan 0.000 0.411 139 T N 1.587 116.051 114.554 -0.150 0.000 2.597 139 T HA -0.211 4.140 4.350 0.002 0.000 0.267 139 T C 1.653 176.201 174.700 -0.252 0.000 1.053 139 T CA 2.471 64.474 62.100 -0.163 0.000 1.165 139 T CB -0.175 68.576 68.868 -0.195 0.000 0.863 139 T HN 0.559 nan 8.240 nan 0.000 0.427 140 E N 0.482 120.455 120.200 -0.377 0.000 2.058 140 E HA -0.167 4.185 4.350 0.002 0.000 0.194 140 E C 2.339 178.504 176.600 -0.726 0.000 0.997 140 E CA 1.059 56.988 56.400 -0.784 0.000 0.801 140 E CB -0.141 29.101 29.700 -0.763 0.000 0.746 140 E HN 0.418 nan 8.360 nan 0.000 0.450 141 K N 0.932 121.148 120.400 -0.308 0.000 2.032 141 K HA -0.183 4.139 4.320 0.002 0.000 0.209 141 K C 2.091 178.661 176.600 -0.050 0.000 1.048 141 K CA 1.435 57.667 56.287 -0.092 0.000 0.927 141 K CB -0.034 32.447 32.500 -0.031 0.000 0.712 141 K HN -0.030 nan 8.250 nan 0.000 0.441 142 V N 1.275 121.143 119.914 -0.076 0.000 2.270 142 V HA -0.236 3.885 4.120 0.002 0.000 0.245 142 V C 2.402 178.488 176.094 -0.012 0.000 1.043 142 V CA 1.863 64.151 62.300 -0.020 0.000 1.014 142 V CB -0.336 31.487 31.823 0.000 0.000 0.645 142 V HN 0.437 nan 8.190 nan 0.000 0.447 143 V N -2.991 116.889 119.914 -0.056 0.000 2.626 143 V HA -0.167 3.955 4.120 0.002 0.000 0.252 143 V C 2.327 178.429 176.094 0.013 0.000 1.067 143 V CA 1.674 63.966 62.300 -0.013 0.000 1.081 143 V CB -1.091 30.719 31.823 -0.022 0.000 0.686 143 V HN 0.330 nan 8.190 nan 0.000 0.468 144 F N 1.529 121.357 119.950 -0.203 0.000 2.146 144 F HA 0.065 4.594 4.527 0.002 0.000 0.298 144 F C 2.583 178.178 175.800 -0.341 0.000 1.096 144 F CA 1.268 59.029 58.000 -0.399 0.000 1.275 144 F CB -1.013 37.906 39.000 -0.134 0.000 1.008 144 F HN 0.290 nan 8.300 nan 0.000 0.480 145 E N -0.111 120.125 120.200 0.059 0.000 2.051 145 E HA -0.236 4.115 4.350 0.002 0.000 0.192 145 E C 2.113 178.695 176.600 -0.030 0.000 0.991 145 E CA 1.351 57.769 56.400 0.030 0.000 0.799 145 E CB -0.288 29.442 29.700 0.049 0.000 0.748 145 E HN 0.528 nan 8.360 nan 0.000 0.449 146 Q N -0.008 119.771 119.800 -0.035 0.000 2.084 146 Q HA -0.114 4.228 4.340 0.002 0.000 0.202 146 Q C 2.257 178.199 176.000 -0.095 0.000 0.978 146 Q CA 1.687 57.467 55.803 -0.039 0.000 0.844 146 Q CB -0.101 28.633 28.738 -0.006 0.000 0.898 146 Q HN 0.216 nan 8.270 nan 0.000 0.426 147 T N 1.195 115.626 114.554 -0.205 0.000 2.821 147 T HA -0.153 4.199 4.350 0.002 0.000 0.267 147 T C 1.698 176.178 174.700 -0.365 0.000 1.046 147 T CA 1.317 63.223 62.100 -0.323 0.000 1.139 147 T CB -0.102 68.403 68.868 -0.605 0.000 0.871 147 T HN 0.243 nan 8.240 nan 0.000 0.454 148 K N 0.930 121.080 120.400 -0.418 0.000 2.057 148 K HA -0.082 4.240 4.320 0.002 0.000 0.207 148 K C 2.179 178.809 176.600 0.050 0.000 1.049 148 K CA 1.014 57.261 56.287 -0.066 0.000 0.931 148 K CB -0.317 32.256 32.500 0.121 0.000 0.714 148 K HN 0.125 nan 8.250 nan 0.000 0.440 149 V N 1.576 121.491 119.914 0.001 0.000 2.332 149 V HA -0.273 3.849 4.120 0.002 0.000 0.248 149 V C 2.265 178.360 176.094 0.001 0.000 1.055 149 V CA 1.824 64.131 62.300 0.012 0.000 1.038 149 V CB -0.327 31.494 31.823 -0.004 0.000 0.651 149 V HN 0.326 nan 8.190 nan 0.000 0.450 150 I N 0.217 120.777 120.570 -0.016 0.000 2.163 150 I HA -0.221 3.951 4.170 0.002 0.000 0.240 150 I C 2.691 178.786 176.117 -0.038 0.000 1.081 150 I CA 1.491 62.762 61.300 -0.048 0.000 1.353 150 I CB -0.647 37.326 38.000 -0.045 0.000 1.054 150 I HN 0.270 nan 8.210 nan 0.000 0.407 151 A N 0.477 123.383 122.820 0.143 0.000 1.917 151 A HA -0.280 4.041 4.320 0.002 0.000 0.219 151 A C 1.895 179.600 177.584 0.201 0.000 1.182 151 A CA 2.263 54.525 52.037 0.376 0.000 0.633 151 A CB -0.741 18.679 19.000 0.701 0.000 0.819 151 A HN 0.390 nan 8.150 nan 0.000 0.448 152 D N -0.031 120.458 120.400 0.148 0.000 2.351 152 D HA -0.076 4.566 4.640 0.002 0.000 0.216 152 D C 0.705 177.021 176.300 0.025 0.000 0.968 152 D CA 0.783 54.839 54.000 0.094 0.000 0.899 152 D CB -0.213 40.634 40.800 0.078 0.000 0.907 152 D HN 0.492 nan 8.370 nan 0.000 0.514 153 N N -0.104 118.581 118.700 -0.026 0.000 2.235 153 N HA 0.061 4.803 4.740 0.002 0.000 0.231 153 N C -0.719 174.702 175.510 -0.149 0.000 1.177 153 N CA 0.039 53.045 53.050 -0.073 0.000 0.874 153 N CB 2.262 40.705 38.487 -0.075 0.000 1.097 153 N HN -0.072 nan 8.380 nan 0.000 0.518 154 V N 1.759 121.552 119.914 -0.202 0.000 2.378 154 V HA 0.256 4.378 4.120 0.002 0.000 0.288 154 V C 0.923 176.889 176.094 -0.214 0.000 1.016 154 V CA -0.572 61.497 62.300 -0.385 0.000 0.840 154 V CB 2.193 33.431 31.823 -0.974 0.000 0.994 154 V HN -0.007 nan 8.190 nan 0.000 0.431 155 K N 1.641 121.951 120.400 -0.150 0.000 2.202 155 K HA 0.169 4.491 4.320 0.002 0.000 0.201 155 K C 0.148 176.749 176.600 0.002 0.000 1.051 155 K CA 0.345 56.609 56.287 -0.039 0.000 0.977 155 K CB 0.531 33.009 32.500 -0.036 0.000 0.792 155 K HN 0.608 nan 8.250 nan 0.000 0.469 156 D N -0.908 119.454 120.400 -0.063 0.000 2.620 156 D HA 0.095 4.736 4.640 0.002 0.000 0.252 156 D C -0.515 175.771 176.300 -0.023 0.000 1.207 156 D CA -0.561 53.451 54.000 0.020 0.000 0.884 156 D CB 0.663 41.462 40.800 -0.001 0.000 1.262 156 D HN -0.060 nan 8.370 nan 0.000 0.552 157 W N 2.195 123.500 121.300 0.008 0.000 3.180 157 W HA -0.015 4.647 4.660 0.002 0.000 0.254 157 W C 2.408 178.938 176.519 0.018 0.000 1.318 157 W CA 0.352 57.706 57.345 0.016 0.000 1.608 157 W CB -0.042 29.433 29.460 0.026 0.000 1.124 157 W HN 0.474 nan 8.180 nan 0.000 0.694 158 S N 0.483 116.292 115.700 0.181 0.000 2.400 158 S HA -0.190 4.281 4.470 0.002 0.000 0.232 158 S C 1.484 176.140 174.600 0.094 0.000 1.025 158 S CA 1.089 59.364 58.200 0.124 0.000 0.993 158 S CB -0.227 63.015 63.200 0.070 0.000 0.808 158 S HN 0.190 nan 8.310 nan 0.000 0.478 159 K N 1.066 121.480 120.400 0.024 0.000 2.440 159 K HA 0.390 4.712 4.320 0.002 0.000 0.206 159 K C -0.618 175.999 176.600 0.029 0.000 1.025 159 K CA -0.038 56.212 56.287 -0.062 0.000 1.135 159 K CB 0.905 33.285 32.500 -0.200 0.000 0.856 159 K HN 0.293 nan 8.250 nan 0.000 0.502 160 V N 1.413 121.394 119.914 0.111 0.000 2.513 160 V HA 0.369 4.491 4.120 0.002 0.000 0.299 160 V C -0.212 175.988 176.094 0.176 0.000 1.035 160 V CA -0.923 61.447 62.300 0.116 0.000 0.889 160 V CB 2.297 34.071 31.823 -0.082 0.000 0.988 160 V HN -0.194 nan 8.190 nan 0.000 0.440 161 V N 5.637 125.593 119.914 0.070 0.000 2.588 161 V HA 0.484 4.605 4.120 0.002 0.000 0.304 161 V C -0.369 175.680 176.094 -0.073 0.000 1.042 161 V CA -0.526 61.695 62.300 -0.132 0.000 0.877 161 V CB 1.968 33.396 31.823 -0.658 0.000 0.996 161 V HN 0.636 nan 8.190 nan 0.000 0.425 162 L N 3.993 125.207 121.223 -0.015 0.000 2.307 162 L HA 0.812 5.154 4.340 0.002 0.000 0.282 162 L C 0.292 177.134 176.870 -0.048 0.000 1.051 162 L CA -0.397 54.451 54.840 0.013 0.000 0.804 162 L CB 1.645 43.749 42.059 0.075 0.000 1.197 162 L HN 0.748 nan 8.230 nan 0.000 0.431 163 A N 3.260 126.064 122.820 -0.028 0.000 2.311 163 A HA 0.413 4.735 4.320 0.002 0.000 0.306 163 A C -1.327 176.271 177.584 0.022 0.000 1.189 163 A CA -0.409 51.619 52.037 -0.016 0.000 0.791 163 A CB 0.642 19.620 19.000 -0.035 0.000 1.172 163 A HN 0.564 nan 8.150 nan 0.000 0.481 164 Y N 1.981 122.239 120.300 -0.070 0.000 2.365 164 Y HA 0.432 4.984 4.550 0.002 0.000 0.340 164 Y C -0.020 175.863 175.900 -0.028 0.000 1.016 164 Y CA -0.309 57.777 58.100 -0.024 0.000 1.196 164 Y CB 0.777 39.241 38.460 0.007 0.000 1.167 164 Y HN 0.670 nan 8.280 nan 0.000 0.509 165 E N 8.971 128.763 120.200 -0.680 0.000 2.101 165 E HA 0.216 4.567 4.350 0.002 0.000 0.260 165 E C -2.511 173.579 176.600 -0.849 0.000 0.897 165 E CA -2.309 53.672 56.400 -0.697 0.000 0.744 165 E CB 1.048 30.488 29.700 -0.433 0.000 1.140 165 E HN 0.469 nan 8.360 nan 0.000 0.419 166 P HA -0.011 nan 4.420 nan 0.000 0.241 166 P C 0.953 177.834 177.300 -0.698 0.000 1.760 166 P CA 0.080 62.782 63.100 -0.663 0.000 1.081 166 P CB 0.271 31.665 31.700 -0.510 0.000 1.975 167 V N 2.321 122.038 119.914 -0.329 0.000 2.380 167 V HA -0.224 3.898 4.120 0.002 0.000 0.251 167 V C 2.467 178.439 176.094 -0.203 0.000 1.063 167 V CA 2.042 64.213 62.300 -0.215 0.000 1.055 167 V CB -1.561 30.214 31.823 -0.080 0.000 0.657 167 V HN 0.532 nan 8.190 nan 0.000 0.455 168 W N 1.238 122.505 121.300 -0.055 0.000 2.331 168 W HA -0.186 4.476 4.660 0.003 0.000 0.291 168 W C 2.137 178.649 176.519 -0.011 0.000 1.214 168 W CA 1.515 58.843 57.345 -0.028 0.000 1.228 168 W CB -1.202 28.261 29.460 0.006 0.000 1.135 168 W HN 0.316 nan 8.180 nan 0.000 0.537 169 A N 1.481 123.767 122.820 -0.890 0.000 1.911 169 A HA 0.120 4.441 4.320 0.002 0.000 0.212 169 A C 1.346 178.716 177.584 -0.358 0.000 1.189 169 A CA 0.161 51.761 52.037 -0.730 0.000 0.639 169 A CB -0.944 17.313 19.000 -1.239 0.000 0.839 169 A HN 0.147 nan 8.150 nan 0.000 0.449 170 I N 1.716 122.067 120.570 -0.365 0.000 2.978 170 I HA 0.042 4.213 4.170 0.002 0.000 0.293 170 I C 1.328 177.371 176.117 -0.123 0.000 1.218 170 I CA 1.090 62.265 61.300 -0.209 0.000 1.393 170 I CB -0.799 37.089 38.000 -0.187 0.000 1.394 170 I HN 0.504 nan 8.210 nan 0.000 0.541 171 G N 4.846 113.594 108.800 -0.087 0.000 2.290 171 G HA2 -0.259 3.702 3.960 0.002 0.000 0.270 171 G HA3 -0.259 3.702 3.960 0.002 0.000 0.270 171 G C 0.509 175.387 174.900 -0.038 0.000 0.891 171 G CA 0.629 45.698 45.100 -0.050 0.000 1.321 171 G HN 0.973 nan 8.290 nan 0.000 0.425 172 T N -3.079 111.459 114.554 -0.028 0.000 3.328 172 T HA 0.481 4.832 4.350 0.002 0.000 0.297 172 T C 1.996 176.709 174.700 0.022 0.000 0.882 172 T CA 1.365 63.467 62.100 0.003 0.000 0.906 172 T CB 0.360 69.243 68.868 0.026 0.000 1.210 172 T HN 2.229 nan 8.240 nan 0.000 0.631 173 G N 1.922 110.728 108.800 0.010 0.000 2.175 173 G HA2 -0.207 3.754 3.960 0.002 0.000 0.244 173 G HA3 -0.207 3.754 3.960 0.002 0.000 0.244 173 G C 0.014 174.939 174.900 0.042 0.000 0.982 173 G CA 0.182 45.296 45.100 0.023 0.000 0.641 173 G HN 0.656 nan 8.290 nan 0.000 0.527 174 K N 0.664 121.093 120.400 0.049 0.000 2.132 174 K HA 0.769 5.090 4.320 0.002 0.000 0.241 174 K C 0.169 176.778 176.600 0.016 0.000 1.000 174 K CA 0.359 56.706 56.287 0.099 0.000 0.911 174 K CB 1.309 33.948 32.500 0.231 0.000 1.093 174 K HN 0.675 nan 8.250 nan 0.000 0.460 175 T N -2.434 112.156 114.554 0.061 0.000 3.348 175 T HA 0.468 4.819 4.350 0.002 0.000 0.328 175 T C -0.374 174.376 174.700 0.083 0.000 0.913 175 T CA -0.961 61.145 62.100 0.010 0.000 1.043 175 T CB 0.878 69.768 68.868 0.036 0.000 1.021 175 T HN 0.540 nan 8.240 nan 0.000 0.461 176 A N 3.517 126.325 122.820 -0.019 0.000 2.520 176 A HA 0.558 4.879 4.320 0.002 0.000 0.245 176 A C 1.041 178.735 177.584 0.184 0.000 1.072 176 A CA -0.009 52.157 52.037 0.216 0.000 0.761 176 A CB -0.283 18.813 19.000 0.160 0.000 1.004 176 A HN 1.252 nan 8.150 nan 0.000 0.499 177 T N 0.864 115.539 114.554 0.201 0.000 2.918 177 T HA 0.541 4.892 4.350 0.002 0.000 0.283 177 T C -1.491 173.233 174.700 0.040 0.000 1.001 177 T CA -1.498 60.661 62.100 0.098 0.000 1.041 177 T CB 1.398 70.320 68.868 0.091 0.000 1.028 177 T HN 0.431 nan 8.240 nan 0.000 0.511 178 P HA -0.137 nan 4.420 nan 0.000 0.219 178 P C 1.016 178.284 177.300 -0.054 0.000 1.146 178 P CA 1.153 64.199 63.100 -0.090 0.000 0.808 178 P CB 0.199 31.863 31.700 -0.060 0.000 0.779 179 Q N 0.568 120.366 119.800 -0.003 0.000 2.083 179 Q HA -0.152 4.189 4.340 0.002 0.000 0.198 179 Q C 2.474 178.493 176.000 0.032 0.000 0.969 179 Q CA 1.612 57.421 55.803 0.009 0.000 0.838 179 Q CB -1.004 27.745 28.738 0.018 0.000 0.900 179 Q HN 0.527 nan 8.270 nan 0.000 0.436 180 Q N -0.546 119.302 119.800 0.080 0.000 2.369 180 Q HA 0.123 4.465 4.340 0.002 0.000 0.206 180 Q C 1.757 177.866 176.000 0.182 0.000 0.963 180 Q CA 1.018 56.899 55.803 0.130 0.000 0.894 180 Q CB -0.139 28.722 28.738 0.206 0.000 0.965 180 Q HN 0.291 nan 8.270 nan 0.000 0.475 181 A N 1.588 124.479 122.820 0.119 0.000 1.872 181 A HA -0.222 4.100 4.320 0.002 0.000 0.214 181 A C 2.182 179.769 177.584 0.005 0.000 1.187 181 A CA 1.466 53.562 52.037 0.097 0.000 0.614 181 A CB -0.489 18.310 19.000 -0.334 0.000 0.826 181 A HN 0.326 nan 8.150 nan 0.000 0.442 182 Q N 0.514 120.271 119.800 -0.072 0.000 2.096 182 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 182 Q C 1.897 177.916 176.000 0.032 0.000 0.982 182 Q CA 2.474 58.248 55.803 -0.049 0.000 0.850 182 Q CB -0.487 28.227 28.738 -0.041 0.000 0.901 182 Q HN 0.758 nan 8.270 nan 0.000 0.422 183 E N -0.978 119.239 120.200 0.029 0.000 2.070 183 E HA -0.194 4.158 4.350 0.002 0.000 0.197 183 E C 1.774 178.381 176.600 0.013 0.000 1.004 183 E CA 1.886 58.299 56.400 0.021 0.000 0.805 183 E CB -0.068 29.636 29.700 0.006 0.000 0.744 183 E HN 0.308 nan 8.360 nan 0.000 0.451 184 V N 1.119 121.025 119.914 -0.014 0.000 2.307 184 V HA -0.242 3.880 4.120 0.002 0.000 0.245 184 V C 2.317 178.386 176.094 -0.042 0.000 1.045 184 V CA 2.135 64.346 62.300 -0.149 0.000 1.024 184 V CB -0.866 30.622 31.823 -0.558 0.000 0.651 184 V HN 0.425 nan 8.190 nan 0.000 0.449 185 H N -0.242 118.772 119.070 -0.092 0.000 2.352 185 H HA -0.227 4.330 4.556 0.002 0.000 0.299 185 H C 2.478 177.819 175.328 0.022 0.000 1.097 185 H CA 1.950 57.995 56.048 -0.004 0.000 1.311 185 H CB 0.185 29.977 29.762 0.049 0.000 1.377 185 H HN 0.535 nan 8.280 nan 0.000 0.504 186 E N 0.891 121.182 120.200 0.152 0.000 2.077 186 E HA -0.154 4.197 4.350 0.002 0.000 0.193 186 E C 2.060 178.723 176.600 0.105 0.000 0.989 186 E CA 0.748 57.209 56.400 0.101 0.000 0.800 186 E CB 0.262 30.004 29.700 0.070 0.000 0.746 186 E HN 0.209 nan 8.360 nan 0.000 0.452 187 K N 0.382 120.853 120.400 0.119 0.000 2.097 187 K HA -0.105 4.216 4.320 0.002 0.000 0.205 187 K C 2.256 179.049 176.600 0.321 0.000 1.050 187 K CA 0.697 57.113 56.287 0.215 0.000 0.938 187 K CB -0.304 32.300 32.500 0.173 0.000 0.718 187 K HN 0.281 nan 8.250 nan 0.000 0.442 188 L N 0.187 121.541 121.223 0.217 0.000 2.056 188 L HA -0.105 4.236 4.340 0.002 0.000 0.207 188 L C 2.772 179.734 176.870 0.153 0.000 1.078 188 L CA 1.065 56.028 54.840 0.205 0.000 0.749 188 L CB -0.310 41.773 42.059 0.040 0.000 0.901 188 L HN 0.154 nan 8.230 nan 0.000 0.433 189 R N 0.096 120.650 120.500 0.090 0.000 2.092 189 R HA -0.122 4.219 4.340 0.002 0.000 0.231 189 R C 2.216 178.530 176.300 0.023 0.000 1.119 189 R CA 1.281 57.404 56.100 0.038 0.000 0.970 189 R CB -0.355 29.964 30.300 0.032 0.000 0.864 189 R HN 0.388 nan 8.270 nan 0.000 0.440 190 G N -0.397 108.437 108.800 0.056 0.000 2.422 190 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 190 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 190 G C 1.124 175.989 174.900 -0.059 0.000 1.140 190 G CA 0.460 45.565 45.100 0.008 0.000 0.775 190 G HN 0.539 nan 8.290 nan 0.000 0.545 191 W N 1.012 122.185 121.300 -0.212 0.000 2.381 191 W HA 0.056 4.717 4.660 0.002 0.000 0.301 191 W C 2.294 178.638 176.519 -0.291 0.000 1.205 191 W CA 0.978 58.083 57.345 -0.400 0.000 1.285 191 W CB -0.144 28.939 29.460 -0.628 0.000 1.133 191 W HN 0.106 nan 8.180 nan 0.000 0.521 192 L N 0.755 122.022 121.223 0.074 0.000 2.046 192 L HA -0.246 4.095 4.340 0.002 0.000 0.208 192 L C 2.621 179.308 176.870 -0.306 0.000 1.077 192 L CA 1.924 56.690 54.840 -0.123 0.000 0.747 192 L CB -1.000 40.947 42.059 -0.187 0.000 0.896 192 L HN -0.026 nan 8.230 nan 0.000 0.432 193 K N -0.389 119.872 120.400 -0.232 0.000 2.026 193 K HA -0.219 4.102 4.320 0.002 0.000 0.208 193 K C 2.364 178.803 176.600 -0.267 0.000 1.048 193 K CA 1.859 58.018 56.287 -0.213 0.000 0.929 193 K CB -0.099 32.315 32.500 -0.143 0.000 0.713 193 K HN 0.115 nan 8.250 nan 0.000 0.439 194 S N 0.126 115.620 115.700 -0.343 0.000 2.436 194 S HA 0.021 4.493 4.470 0.002 0.000 0.228 194 S C 1.317 175.618 174.600 -0.499 0.000 1.014 194 S CA 0.748 58.722 58.200 -0.376 0.000 0.950 194 S CB -0.088 62.890 63.200 -0.370 0.000 0.784 194 S HN 0.390 nan 8.310 nan 0.000 0.504 195 N N -0.024 118.209 118.700 -0.779 0.000 2.250 195 N HA 0.177 4.919 4.740 0.002 0.000 0.190 195 N C 0.926 176.122 175.510 -0.524 0.000 1.116 195 N CA 0.481 53.022 53.050 -0.849 0.000 0.881 195 N CB 1.081 38.508 38.487 -1.766 0.000 1.006 195 N HN 0.286 nan 8.380 nan 0.000 0.491 196 V N -0.337 119.326 119.914 -0.418 0.000 3.444 196 V HA 0.237 4.359 4.120 0.002 0.000 0.210 196 V C 0.325 176.302 176.094 -0.195 0.000 1.217 196 V CA 0.383 62.545 62.300 -0.229 0.000 1.302 196 V CB 0.602 32.264 31.823 -0.269 0.000 1.341 196 V HN 0.302 nan 8.190 nan 0.000 0.522 197 S N -1.307 114.258 115.700 -0.226 0.000 2.622 197 S HA 0.171 4.642 4.470 0.002 0.000 0.275 197 S C -0.036 174.464 174.600 -0.166 0.000 1.112 197 S CA 0.095 58.196 58.200 -0.165 0.000 0.837 197 S CB 1.198 64.329 63.200 -0.114 0.000 1.082 197 S HN 0.370 nan 8.310 nan 0.000 0.456 198 D N 1.083 121.408 120.400 -0.124 0.000 2.178 198 D HA -0.100 4.542 4.640 0.002 0.000 0.201 198 D C 1.912 178.157 176.300 -0.093 0.000 0.980 198 D CA 1.615 55.552 54.000 -0.105 0.000 0.842 198 D CB -0.229 40.525 40.800 -0.077 0.000 0.948 198 D HN 0.708 nan 8.370 nan 0.000 0.472 199 A N 0.484 123.255 122.820 -0.082 0.000 1.902 199 A HA -0.109 4.213 4.320 0.002 0.000 0.217 199 A C 2.608 180.142 177.584 -0.083 0.000 1.181 199 A CA 1.312 53.312 52.037 -0.061 0.000 0.623 199 A CB -0.765 18.211 19.000 -0.039 0.000 0.818 199 A HN 0.216 nan 8.150 nan 0.000 0.443 200 V N -0.170 119.658 119.914 -0.144 0.000 2.358 200 V HA -0.223 3.899 4.120 0.002 0.000 0.246 200 V C 3.051 179.002 176.094 -0.239 0.000 1.047 200 V CA 1.821 63.979 62.300 -0.236 0.000 1.035 200 V CB -1.153 30.375 31.823 -0.492 0.000 0.658 200 V HN 0.616 nan 8.190 nan 0.000 0.452 201 A N -1.092 121.599 122.820 -0.214 0.000 1.908 201 A HA -0.255 4.067 4.320 0.002 0.000 0.218 201 A C 2.184 179.716 177.584 -0.086 0.000 1.181 201 A CA 1.651 53.594 52.037 -0.158 0.000 0.627 201 A CB -0.412 18.509 19.000 -0.132 0.000 0.818 201 A HN 0.503 nan 8.150 nan 0.000 0.445 202 Q N -0.204 119.557 119.800 -0.066 0.000 2.245 202 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 202 Q C 2.264 178.259 176.000 -0.008 0.000 0.955 202 Q CA 1.621 57.408 55.803 -0.028 0.000 0.870 202 Q CB -0.105 28.620 28.738 -0.022 0.000 0.945 202 Q HN 0.820 nan 8.270 nan 0.000 0.461 203 S N -1.521 114.172 115.700 -0.012 0.000 2.502 203 S HA 0.098 4.570 4.470 0.002 0.000 0.215 203 S C 0.869 175.493 174.600 0.040 0.000 1.009 203 S CA -0.295 57.919 58.200 0.023 0.000 0.908 203 S CB 0.184 63.404 63.200 0.034 0.000 0.801 203 S HN -0.014 nan 8.310 nan 0.000 0.505 204 T N 3.801 118.362 114.554 0.011 0.000 2.761 204 T HA 0.396 4.748 4.350 0.002 0.000 0.296 204 T C -0.122 174.596 174.700 0.031 0.000 0.934 204 T CA -0.271 61.855 62.100 0.043 0.000 1.091 204 T CB 0.488 69.351 68.868 -0.008 0.000 0.896 204 T HN 0.178 nan 8.240 nan 0.000 0.515 205 R N 2.748 123.263 120.500 0.026 0.000 2.389 205 R HA 0.385 4.727 4.340 0.002 0.000 0.295 205 R C -0.153 176.126 176.300 -0.035 0.000 1.075 205 R CA -0.003 56.090 56.100 -0.013 0.000 1.005 205 R CB 0.099 30.349 30.300 -0.083 0.000 0.987 205 R HN 0.600 nan 8.270 nan 0.000 0.452 206 I N 5.721 126.292 120.570 0.002 0.000 2.390 206 I HA 0.312 4.483 4.170 0.002 0.000 0.283 206 I C 0.045 176.203 176.117 0.067 0.000 1.016 206 I CA -0.689 60.593 61.300 -0.029 0.000 1.151 206 I CB 0.783 38.740 38.000 -0.071 0.000 1.293 206 I HN 0.528 nan 8.210 nan 0.000 0.458 207 I N 2.760 123.351 120.570 0.034 0.000 2.577 207 I HA 0.439 4.611 4.170 0.002 0.000 0.305 207 I C -0.918 175.417 176.117 0.363 0.000 0.986 207 I CA -0.794 60.587 61.300 0.135 0.000 1.189 207 I CB 1.423 39.426 38.000 0.005 0.000 1.355 207 I HN 0.406 nan 8.210 nan 0.000 0.476 208 Y N 3.826 124.322 120.300 0.327 0.000 2.365 208 Y HA 0.537 5.088 4.550 0.002 0.000 0.340 208 Y C 0.890 176.992 175.900 0.337 0.000 1.016 208 Y CA -0.641 57.727 58.100 0.447 0.000 1.196 208 Y CB 1.547 40.266 38.460 0.431 0.000 1.167 208 Y HN 0.757 nan 8.280 nan 0.000 0.509 209 G N 4.092 112.690 108.800 -0.337 0.000 3.605 209 G HA2 0.308 4.270 3.960 0.002 0.000 0.277 209 G HA3 0.308 4.270 3.960 0.002 0.000 0.277 209 G C 0.468 175.004 174.900 -0.606 0.000 1.093 209 G CA 0.145 45.038 45.100 -0.345 0.000 0.821 209 G HN 0.977 nan 8.290 nan 0.000 0.532 210 G N -0.035 107.983 108.800 -1.303 0.000 2.525 210 G HA2 0.377 4.338 3.960 0.002 0.000 0.287 210 G HA3 0.377 4.338 3.960 0.002 0.000 0.287 210 G C 0.228 174.927 174.900 -0.334 0.000 1.350 210 G CA -0.137 44.449 45.100 -0.856 0.000 1.039 210 G HN 0.254 nan 8.290 nan 0.000 0.513 211 S N -1.266 114.370 115.700 -0.105 0.000 2.515 211 S HA 0.289 4.761 4.470 0.002 0.000 0.285 211 S C -0.184 174.458 174.600 0.069 0.000 1.265 211 S CA -0.387 57.802 58.200 -0.017 0.000 1.079 211 S CB -0.315 62.874 63.200 -0.018 0.000 0.877 211 S HN 0.492 nan 8.310 nan 0.000 0.493 212 V N 5.590 125.501 119.914 -0.004 0.000 2.638 212 V HA 0.655 4.776 4.120 0.002 0.000 0.306 212 V C 0.294 176.327 176.094 -0.100 0.000 1.052 212 V CA -0.630 61.612 62.300 -0.096 0.000 0.885 212 V CB 1.911 33.541 31.823 -0.321 0.000 0.999 212 V HN 1.021 nan 8.190 nan 0.000 0.424 213 T N 0.501 114.996 114.554 -0.099 0.000 2.887 213 T HA 0.572 4.923 4.350 0.002 0.000 0.292 213 T C 1.206 175.866 174.700 -0.066 0.000 1.087 213 T CA 0.081 62.149 62.100 -0.055 0.000 1.009 213 T CB 1.865 70.719 68.868 -0.023 0.000 1.203 213 T HN 0.760 nan 8.240 nan 0.000 0.518 214 G N -0.070 108.713 108.800 -0.029 0.000 2.462 214 G HA2 0.055 4.017 3.960 0.002 0.000 0.220 214 G HA3 0.055 4.017 3.960 0.002 0.000 0.220 214 G C 1.481 176.370 174.900 -0.018 0.000 1.121 214 G CA 0.738 45.826 45.100 -0.021 0.000 0.758 214 G HN 1.159 nan 8.290 nan 0.000 0.559 215 A N 0.194 123.005 122.820 -0.016 0.000 2.119 215 A HA 0.196 4.517 4.320 0.002 0.000 0.216 215 A C 2.374 179.952 177.584 -0.011 0.000 1.152 215 A CA 2.120 54.151 52.037 -0.010 0.000 0.708 215 A CB -0.222 18.775 19.000 -0.005 0.000 0.805 215 A HN 0.506 nan 8.150 nan 0.000 0.460 216 T N -4.512 110.027 114.554 -0.025 0.000 3.003 216 T HA -0.029 4.323 4.350 0.002 0.000 0.261 216 T C 1.770 176.454 174.700 -0.026 0.000 1.003 216 T CA 0.760 62.849 62.100 -0.020 0.000 0.917 216 T CB -1.217 67.641 68.868 -0.017 0.000 1.084 216 T HN 0.687 nan 8.240 nan 0.000 0.522 217 C N 1.570 120.828 119.300 -0.070 0.000 2.425 217 C HA 0.152 4.613 4.460 0.002 0.000 0.277 217 C C 2.496 177.583 174.990 0.162 0.000 1.280 217 C CA 0.749 59.727 59.018 -0.065 0.000 1.744 217 C CB -1.321 26.339 27.740 -0.133 0.000 1.989 217 C HN 0.379 nan 8.230 nan 0.000 0.491 218 K N 1.344 121.794 120.400 0.083 0.000 2.001 218 K HA -0.175 4.146 4.320 0.002 0.000 0.214 218 K C 2.264 178.908 176.600 0.074 0.000 1.050 218 K CA 2.253 58.581 56.287 0.069 0.000 0.934 218 K CB -0.618 31.897 32.500 0.025 0.000 0.718 218 K HN 0.746 nan 8.250 nan 0.000 0.443 219 E N -0.148 120.084 120.200 0.053 0.000 2.110 219 E HA -0.168 4.184 4.350 0.002 0.000 0.193 219 E C 1.965 178.598 176.600 0.056 0.000 0.988 219 E CA 0.987 57.410 56.400 0.038 0.000 0.804 219 E CB -0.019 29.692 29.700 0.018 0.000 0.745 219 E HN 0.212 nan 8.360 nan 0.000 0.458 220 L N 0.158 121.447 121.223 0.110 0.000 2.056 220 L HA -0.132 4.209 4.340 0.002 0.000 0.207 220 L C 2.584 179.574 176.870 0.199 0.000 1.078 220 L CA 1.054 55.980 54.840 0.142 0.000 0.749 220 L CB -0.354 41.871 42.059 0.277 0.000 0.901 220 L HN 0.183 nan 8.230 nan 0.000 0.433 221 A N -0.187 122.837 122.820 0.341 0.000 2.019 221 A HA -0.195 4.127 4.320 0.002 0.000 0.219 221 A C 2.451 180.071 177.584 0.060 0.000 1.164 221 A CA 1.773 53.946 52.037 0.226 0.000 0.644 221 A CB -0.591 18.546 19.000 0.228 0.000 0.805 221 A HN 0.536 nan 8.150 nan 0.000 0.449 222 S N -0.679 115.043 115.700 0.037 0.000 2.481 222 S HA -0.033 4.439 4.470 0.002 0.000 0.231 222 S C 0.755 175.353 174.600 -0.002 0.000 0.996 222 S CA 0.056 58.255 58.200 -0.001 0.000 0.942 222 S CB -0.300 62.898 63.200 -0.003 0.000 0.768 222 S HN 0.511 nan 8.310 nan 0.000 0.520 223 Q N 2.261 122.058 119.800 -0.006 0.000 2.263 223 Q HA 0.193 4.534 4.340 0.002 0.000 0.289 223 Q C -1.686 174.307 176.000 -0.011 0.000 1.061 223 Q CA -1.576 54.211 55.803 -0.027 0.000 0.927 223 Q CB 0.228 28.919 28.738 -0.078 0.000 1.154 223 Q HN 0.198 nan 8.270 nan 0.000 0.378 224 P HA -0.186 nan 4.420 nan 0.000 0.216 224 P C 0.139 177.461 177.300 0.037 0.000 1.154 224 P CA 1.510 64.620 63.100 0.017 0.000 0.865 224 P CB 0.342 32.051 31.700 0.014 0.000 0.789 225 D N -1.685 118.741 120.400 0.044 0.000 2.402 225 D HA 0.093 4.735 4.640 0.002 0.000 0.216 225 D C -0.223 176.183 176.300 0.177 0.000 1.128 225 D CA 0.171 54.234 54.000 0.104 0.000 0.833 225 D CB 0.763 41.643 40.800 0.133 0.000 0.971 225 D HN 0.042 nan 8.370 nan 0.000 0.503 226 V N 2.349 122.289 119.914 0.043 0.000 2.333 226 V HA 0.074 4.196 4.120 0.002 0.000 0.274 226 V C 0.474 176.605 176.094 0.061 0.000 1.028 226 V CA -0.292 62.004 62.300 -0.007 0.000 0.851 226 V CB 1.602 33.292 31.823 -0.222 0.000 1.000 226 V HN -0.031 nan 8.190 nan 0.000 0.456 227 D N 4.103 124.553 120.400 0.084 0.000 2.358 227 D HA 0.405 5.047 4.640 0.002 0.000 0.224 227 D C 0.869 177.036 176.300 -0.221 0.000 1.123 227 D CA 0.837 54.873 54.000 0.060 0.000 0.833 227 D CB 1.297 42.137 40.800 0.066 0.000 0.946 227 D HN 0.766 nan 8.370 nan 0.000 0.505 228 G N -0.108 108.367 108.800 -0.542 0.000 2.339 228 G HA2 0.233 4.195 3.960 0.002 0.000 0.275 228 G HA3 0.233 4.195 3.960 0.002 0.000 0.275 228 G C -1.764 172.527 174.900 -1.014 0.000 1.323 228 G CA -1.049 43.318 45.100 -1.223 0.000 0.927 228 G HN 0.025 nan 8.290 nan 0.000 0.486 229 F N -1.146 118.753 119.950 -0.085 0.000 2.626 229 F HA 0.750 5.278 4.527 0.002 0.000 0.311 229 F C -0.407 175.449 175.800 0.094 0.000 1.088 229 F CA -0.870 57.178 58.000 0.081 0.000 0.949 229 F CB 2.221 41.290 39.000 0.115 0.000 1.322 229 F HN 0.472 nan 8.300 nan 0.000 0.461 230 L N 3.083 124.484 121.223 0.298 0.000 2.356 230 L HA 0.626 4.967 4.340 0.002 0.000 0.264 230 L C -1.101 175.874 176.870 0.174 0.000 1.029 230 L CA -0.499 54.455 54.840 0.189 0.000 0.897 230 L CB 0.580 42.702 42.059 0.106 0.000 1.256 230 L HN 0.372 nan 8.230 nan 0.000 0.444 231 V N 4.738 124.784 119.914 0.219 0.000 2.614 231 V HA 0.523 4.644 4.120 0.002 0.000 0.291 231 V C 1.115 177.281 176.094 0.120 0.000 1.049 231 V CA 0.425 62.836 62.300 0.185 0.000 1.038 231 V CB 0.630 32.647 31.823 0.323 0.000 0.980 231 V HN 0.818 nan 8.190 nan 0.000 0.481 232 G N 3.036 111.885 108.800 0.083 0.000 3.226 232 G HA2 0.323 4.284 3.960 0.002 0.000 0.190 232 G HA3 0.323 4.284 3.960 0.002 0.000 0.190 232 G C 1.382 176.321 174.900 0.066 0.000 1.988 232 G CA 0.371 45.513 45.100 0.070 0.000 0.859 232 G HN 0.906 nan 8.290 nan 0.000 0.631 233 G N 0.821 109.646 108.800 0.042 0.000 2.503 233 G HA2 -0.018 3.943 3.960 0.002 0.000 0.221 233 G HA3 -0.018 3.943 3.960 0.002 0.000 0.221 233 G C 1.936 176.855 174.900 0.031 0.000 1.131 233 G CA 1.889 47.005 45.100 0.028 0.000 0.756 233 G HN 0.855 nan 8.290 nan 0.000 0.572 234 A N 1.097 123.950 122.820 0.055 0.000 2.067 234 A HA 0.052 4.373 4.320 0.002 0.000 0.219 234 A C 2.630 180.290 177.584 0.126 0.000 1.158 234 A CA 2.102 54.190 52.037 0.086 0.000 0.661 234 A CB -0.536 18.523 19.000 0.099 0.000 0.801 234 A HN 0.762 nan 8.150 nan 0.000 0.452 235 S N -0.185 115.563 115.700 0.080 0.000 2.507 235 S HA 0.012 4.484 4.470 0.002 0.000 0.235 235 S C 1.404 175.919 174.600 -0.141 0.000 0.988 235 S CA 1.070 59.189 58.200 -0.136 0.000 0.944 235 S CB -0.520 62.606 63.200 -0.123 0.000 0.762 235 S HN 0.495 nan 8.310 nan 0.000 0.526 236 L N 0.844 122.007 121.223 -0.100 0.000 2.591 236 L HA 0.276 4.617 4.340 0.002 0.000 0.228 236 L C 0.886 177.673 176.870 -0.139 0.000 1.133 236 L CA 0.071 54.781 54.840 -0.217 0.000 0.880 236 L CB -0.341 41.614 42.059 -0.173 0.000 1.033 236 L HN 0.455 nan 8.230 nan 0.000 0.450 237 K N -1.668 118.709 120.400 -0.038 0.000 2.395 237 K HA 0.467 4.789 4.320 0.002 0.000 0.245 237 K C -2.422 174.218 176.600 0.067 0.000 1.017 237 K CA -1.866 54.420 56.287 -0.002 0.000 0.852 237 K CB 1.174 33.678 32.500 0.006 0.000 1.311 237 K HN -0.408 nan 8.250 nan 0.000 0.452 238 P HA -0.219 nan 4.420 nan 0.000 0.218 238 P C 0.916 178.277 177.300 0.103 0.000 1.146 238 P CA 1.335 64.479 63.100 0.073 0.000 0.820 238 P CB 0.160 31.882 31.700 0.037 0.000 0.778 239 E N -1.728 118.528 120.200 0.094 0.000 2.219 239 E HA -0.233 4.118 4.350 0.002 0.000 0.198 239 E C 1.648 178.331 176.600 0.138 0.000 0.998 239 E CA 0.572 57.025 56.400 0.089 0.000 0.818 239 E CB -0.495 29.247 29.700 0.070 0.000 0.741 239 E HN 0.127 nan 8.360 nan 0.000 0.477 240 F N 0.570 120.540 119.950 0.032 0.000 2.120 240 F HA -0.250 4.279 4.527 0.002 0.000 0.300 240 F C 1.981 177.818 175.800 0.062 0.000 1.095 240 F CA 1.288 59.321 58.000 0.056 0.000 1.249 240 F CB -0.506 38.546 39.000 0.087 0.000 0.995 240 F HN -0.115 nan 8.300 nan 0.000 0.480 241 V N 0.421 120.351 119.914 0.027 0.000 2.392 241 V HA -0.310 3.811 4.120 0.002 0.000 0.249 241 V C 2.161 178.208 176.094 -0.078 0.000 1.059 241 V CA 2.175 64.434 62.300 -0.068 0.000 1.051 241 V CB -0.746 31.092 31.823 0.024 0.000 0.658 241 V HN 0.310 nan 8.190 nan 0.000 0.455 242 D N 0.119 120.501 120.400 -0.029 0.000 2.117 242 D HA -0.113 4.528 4.640 0.002 0.000 0.197 242 D C 2.097 178.386 176.300 -0.019 0.000 0.987 242 D CA 1.380 55.370 54.000 -0.016 0.000 0.829 242 D CB -0.095 40.706 40.800 0.001 0.000 0.961 242 D HN 0.418 nan 8.370 nan 0.000 0.460 243 I N 0.960 121.501 120.570 -0.048 0.000 2.286 243 I HA -0.205 3.967 4.170 0.002 0.000 0.248 243 I C 2.426 178.593 176.117 0.084 0.000 1.115 243 I CA 0.629 61.926 61.300 -0.005 0.000 1.392 243 I CB -0.160 37.800 38.000 -0.067 0.000 1.065 243 I HN -0.066 nan 8.210 nan 0.000 0.418 244 I N 0.924 121.424 120.570 -0.117 0.000 2.454 244 I HA -0.260 3.911 4.170 0.002 0.000 0.254 244 I C 1.292 177.463 176.117 0.090 0.000 1.156 244 I CA 1.240 62.506 61.300 -0.057 0.000 1.433 244 I CB -0.344 37.517 38.000 -0.231 0.000 1.082 244 I HN 0.319 nan 8.210 nan 0.000 0.432 245 N N 0.855 119.574 118.700 0.032 0.000 2.279 245 N HA 0.189 4.931 4.740 0.002 0.000 0.226 245 N C 1.493 176.997 175.510 -0.010 0.000 1.126 245 N CA 0.334 53.386 53.050 0.003 0.000 0.846 245 N CB 0.726 39.205 38.487 -0.014 0.000 1.050 245 N HN 0.211 nan 8.380 nan 0.000 0.502 246 A N 0.652 123.510 122.820 0.064 0.000 2.076 246 A HA -0.147 4.174 4.320 0.002 0.000 0.220 246 A C 2.171 179.678 177.584 -0.129 0.000 1.160 246 A CA 1.446 53.521 52.037 0.063 0.000 0.653 246 A CB -0.041 19.188 19.000 0.381 0.000 0.801 246 A HN 0.035 nan 8.150 nan 0.000 0.455 247 K N -0.378 119.805 120.400 -0.361 0.000 2.404 247 K HA 0.095 4.416 4.320 0.002 0.000 0.194 247 K C 0.676 177.151 176.600 -0.207 0.000 1.023 247 K CA 0.069 56.112 56.287 -0.406 0.000 1.094 247 K CB 0.097 32.171 32.500 -0.710 0.000 0.841 247 K HN 0.445 nan 8.250 nan 0.000 0.523 248 Q N 0.000 119.718 119.800 -0.137 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 248 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 248 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481