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 1r2s_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKKNLG ELITTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GESDELIGQK VAHALSEGLG 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 0.000 174.635 174.600 0.059 0.000 1.055 3 S CA 0.000 58.225 58.200 0.042 0.000 1.107 3 S CB 0.000 63.223 63.200 0.038 0.000 0.593 4 R N 0.772 121.315 120.500 0.071 0.000 2.265 4 R HA 0.447 4.788 4.340 0.001 0.000 0.314 4 R C -0.250 176.125 176.300 0.125 0.000 1.053 4 R CA -0.728 55.428 56.100 0.092 0.000 0.931 4 R CB 0.808 31.161 30.300 0.088 0.000 1.024 4 R HN 0.637 nan 8.270 nan 0.000 0.457 5 K N 2.692 123.174 120.400 0.137 0.000 2.451 5 K HA -0.034 4.287 4.320 0.001 0.000 0.280 5 K C -0.528 176.210 176.600 0.231 0.000 1.020 5 K CA -0.022 56.369 56.287 0.172 0.000 1.008 5 K CB 0.328 32.928 32.500 0.167 0.000 0.917 5 K HN 0.323 nan 8.250 nan 0.000 0.478 6 F N 5.229 125.217 119.950 0.064 0.000 2.543 6 F HA 0.143 4.671 4.527 0.001 0.000 0.375 6 F C -0.589 175.269 175.800 0.096 0.000 1.075 6 F CA -0.007 58.023 58.000 0.050 0.000 1.225 6 F CB 0.150 39.151 39.000 0.002 0.000 1.099 6 F HN 0.403 nan 8.300 nan 0.000 0.561 7 F N 6.479 126.120 119.950 -0.516 0.000 2.449 7 F HA 0.610 5.137 4.527 0.001 0.000 0.342 7 F C -1.423 174.081 175.800 -0.492 0.000 1.127 7 F CA -0.774 56.994 58.000 -0.387 0.000 0.975 7 F CB 1.098 39.934 39.000 -0.273 0.000 1.146 7 F HN 0.103 nan 8.300 nan 0.000 0.444 8 V N 5.632 125.127 119.914 -0.699 0.000 2.409 8 V HA 0.605 4.726 4.120 0.001 0.000 0.290 8 V C 0.102 175.954 176.094 -0.403 0.000 1.017 8 V CA -0.681 61.384 62.300 -0.391 0.000 0.841 8 V CB 1.308 32.983 31.823 -0.246 0.000 1.003 8 V HN 0.942 nan 8.190 nan 0.000 0.426 9 G N 2.584 111.286 108.800 -0.163 0.000 2.379 9 G HA2 0.614 4.575 3.960 0.001 0.000 0.327 9 G HA3 0.614 4.575 3.960 0.001 0.000 0.327 9 G C -0.055 174.934 174.900 0.148 0.000 1.145 9 G CA -0.520 44.533 45.100 -0.078 0.000 0.905 9 G HN 0.959 nan 8.290 nan 0.000 0.466 10 G N 0.875 109.703 108.800 0.046 0.000 2.468 10 G HA2 0.374 4.334 3.960 0.001 0.000 0.315 10 G HA3 0.374 4.334 3.960 0.001 0.000 0.315 10 G C -0.519 174.279 174.900 -0.169 0.000 1.203 10 G CA -0.609 44.413 45.100 -0.129 0.000 0.962 10 G HN 0.537 nan 8.290 nan 0.000 0.476 11 N N 2.485 121.165 118.700 -0.034 0.000 2.437 11 N HA 0.130 4.871 4.740 0.001 0.000 0.243 11 N C 0.658 176.237 175.510 0.116 0.000 1.041 11 N CA -1.087 51.943 53.050 -0.034 0.000 0.940 11 N CB 0.499 38.975 38.487 -0.018 0.000 1.133 11 N HN 0.497 nan 8.380 nan 0.000 0.506 12 W N 3.776 125.011 121.300 -0.108 0.000 2.595 12 W HA 0.085 4.746 4.660 0.001 0.000 0.257 12 W C 1.096 177.578 176.519 -0.063 0.000 1.267 12 W CA -0.255 57.033 57.345 -0.094 0.000 1.300 12 W CB -0.703 28.712 29.460 -0.076 0.000 1.120 12 W HN 0.538 nan 8.180 nan 0.000 0.618 13 K N -1.167 119.305 120.400 0.120 0.000 2.086 13 K HA -0.339 3.982 4.320 0.001 0.000 0.169 13 K C 0.463 177.115 176.600 0.086 0.000 1.526 13 K CA 1.447 57.761 56.287 0.046 0.000 0.602 13 K CB -1.515 30.997 32.500 0.020 0.000 0.605 13 K HN 0.026 nan 8.250 nan 0.000 0.921 14 M N 2.616 122.256 119.600 0.067 0.000 3.512 14 M HA 0.121 4.601 4.480 0.001 0.000 0.231 14 M C -1.199 175.146 176.300 0.075 0.000 1.345 14 M CA 0.021 55.367 55.300 0.076 0.000 1.504 14 M CB -0.306 32.330 32.600 0.060 0.000 1.074 14 M HN 0.274 nan 8.290 nan 0.000 0.615 15 N N 1.439 120.195 118.700 0.094 0.000 2.264 15 N HA 0.732 5.472 4.740 0.001 0.000 0.288 15 N C -0.793 174.731 175.510 0.023 0.000 1.094 15 N CA -0.150 52.924 53.050 0.040 0.000 0.817 15 N CB 2.296 40.778 38.487 -0.008 0.000 1.604 15 N HN 0.632 nan 8.380 nan 0.000 0.473 16 G N 1.164 109.945 108.800 -0.033 0.000 2.617 16 G HA2 -0.096 3.865 3.960 0.001 0.000 0.686 16 G HA3 -0.096 3.865 3.960 0.001 0.000 0.686 16 G C -1.301 173.522 174.900 -0.128 0.000 1.214 16 G CA -0.886 44.139 45.100 -0.125 0.000 0.796 16 G HN 0.435 nan 8.290 nan 0.000 0.654 17 R N 0.315 120.682 120.500 -0.221 0.000 2.939 17 R HA 0.554 4.894 4.340 0.001 0.000 0.254 17 R C 1.470 177.484 176.300 -0.477 0.000 1.123 17 R CA -0.933 55.011 56.100 -0.260 0.000 1.020 17 R CB 0.785 31.019 30.300 -0.110 0.000 1.206 17 R HN 0.627 nan 8.270 nan 0.000 0.491 18 K N 0.984 121.076 120.400 -0.513 0.000 2.152 18 K HA -0.162 4.159 4.320 0.001 0.000 0.206 18 K C 1.720 178.166 176.600 -0.257 0.000 1.048 18 K CA 1.586 57.485 56.287 -0.646 0.000 0.933 18 K CB 0.158 32.325 32.500 -0.554 0.000 0.721 18 K HN 0.281 nan 8.250 nan 0.000 0.447 19 K N 0.886 121.187 120.400 -0.165 0.000 1.991 19 K HA -0.127 4.194 4.320 0.001 0.000 0.207 19 K C 1.758 178.314 176.600 -0.074 0.000 1.045 19 K CA 1.671 57.912 56.287 -0.076 0.000 0.937 19 K CB -0.083 32.378 32.500 -0.064 0.000 0.720 19 K HN 0.202 nan 8.250 nan 0.000 0.438 20 N N 1.193 119.824 118.700 -0.116 0.000 2.396 20 N HA -0.147 4.593 4.740 0.001 0.000 0.180 20 N C 1.751 177.158 175.510 -0.171 0.000 1.028 20 N CA 1.000 53.972 53.050 -0.129 0.000 0.893 20 N CB -0.482 37.923 38.487 -0.137 0.000 0.967 20 N HN 0.251 nan 8.380 nan 0.000 0.440 21 L N -0.172 120.937 121.223 -0.190 0.000 2.179 21 L HA 0.128 4.468 4.340 0.001 0.000 0.208 21 L C 2.502 179.367 176.870 -0.009 0.000 1.096 21 L CA 1.016 55.739 54.840 -0.196 0.000 0.779 21 L CB -0.649 41.299 42.059 -0.185 0.000 0.922 21 L HN 0.296 nan 8.230 nan 0.000 0.443 22 G N -0.284 108.574 108.800 0.097 0.000 2.422 22 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 22 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 22 G C 1.432 176.345 174.900 0.022 0.000 1.140 22 G CA 0.356 45.530 45.100 0.123 0.000 0.775 22 G HN 0.378 nan 8.290 nan 0.000 0.545 23 E N -0.495 119.695 120.200 -0.017 0.000 2.051 23 E HA -0.008 4.343 4.350 0.001 0.000 0.189 23 E C 2.329 178.899 176.600 -0.050 0.000 0.979 23 E CA 0.374 56.754 56.400 -0.033 0.000 0.803 23 E CB -0.168 29.504 29.700 -0.047 0.000 0.761 23 E HN 0.284 nan 8.360 nan 0.000 0.451 24 L N 1.323 122.485 121.223 -0.103 0.000 2.081 24 L HA -0.195 4.146 4.340 0.001 0.000 0.212 24 L C 1.972 178.818 176.870 -0.040 0.000 1.080 24 L CA 1.598 56.359 54.840 -0.132 0.000 0.754 24 L CB -0.247 41.613 42.059 -0.331 0.000 0.893 24 L HN 0.149 nan 8.230 nan 0.000 0.433 25 I N -1.436 119.130 120.570 -0.006 0.000 2.315 25 I HA -0.273 3.898 4.170 0.001 0.000 0.248 25 I C 2.172 178.310 176.117 0.034 0.000 1.117 25 I CA 1.492 62.826 61.300 0.056 0.000 1.404 25 I CB -0.503 37.525 38.000 0.046 0.000 1.071 25 I HN 0.247 nan 8.210 nan 0.000 0.419 26 T N -0.065 114.496 114.554 0.012 0.000 2.788 26 T HA -0.161 4.189 4.350 0.001 0.000 0.268 26 T C 1.905 176.616 174.700 0.019 0.000 1.044 26 T CA 1.927 64.033 62.100 0.011 0.000 1.139 26 T CB -0.235 68.634 68.868 0.003 0.000 0.867 26 T HN 0.356 nan 8.240 nan 0.000 0.454 27 T N 2.401 116.967 114.554 0.020 0.000 2.708 27 T HA 0.025 4.376 4.350 0.001 0.000 0.266 27 T C 1.965 176.699 174.700 0.057 0.000 1.037 27 T CA 0.967 63.086 62.100 0.030 0.000 1.146 27 T CB -0.437 68.445 68.868 0.023 0.000 0.865 27 T HN 0.271 nan 8.240 nan 0.000 0.435 28 L N 1.075 122.348 121.223 0.084 0.000 2.046 28 L HA -0.102 4.239 4.340 0.001 0.000 0.208 28 L C 2.534 179.452 176.870 0.080 0.000 1.077 28 L CA 0.981 55.892 54.840 0.118 0.000 0.747 28 L CB -0.714 41.452 42.059 0.179 0.000 0.896 28 L HN 0.164 nan 8.230 nan 0.000 0.432 29 N N 0.366 119.101 118.700 0.059 0.000 2.205 29 N HA -0.167 4.573 4.740 0.001 0.000 0.186 29 N C 1.787 177.316 175.510 0.031 0.000 1.015 29 N CA 1.521 54.594 53.050 0.039 0.000 0.862 29 N CB -0.234 38.268 38.487 0.024 0.000 0.986 29 N HN 0.364 nan 8.380 nan 0.000 0.429 30 A N 0.327 123.166 122.820 0.031 0.000 1.970 30 A HA 0.344 4.664 4.320 0.001 0.000 0.216 30 A C 1.161 178.759 177.584 0.025 0.000 1.170 30 A CA 0.631 52.682 52.037 0.024 0.000 0.645 30 A CB -0.590 18.422 19.000 0.020 0.000 0.816 30 A HN 0.282 nan 8.150 nan 0.000 0.447 31 A N 0.494 123.333 122.820 0.033 0.000 2.511 31 A HA 0.344 4.665 4.320 0.001 0.000 0.242 31 A C 0.508 178.105 177.584 0.021 0.000 1.069 31 A CA -0.086 51.968 52.037 0.028 0.000 0.763 31 A CB 0.017 19.040 19.000 0.038 0.000 1.001 31 A HN 0.355 nan 8.150 nan 0.000 0.498 32 K N 2.762 123.170 120.400 0.013 0.000 2.276 32 K HA 0.386 4.706 4.320 0.001 0.000 0.285 32 K C -1.112 175.493 176.600 0.007 0.000 1.062 32 K CA -0.237 56.056 56.287 0.011 0.000 0.918 32 K CB 0.671 33.176 32.500 0.008 0.000 1.055 32 K HN 0.427 nan 8.250 nan 0.000 0.477 33 V N 7.551 127.471 119.914 0.010 0.000 2.385 33 V HA 0.168 4.289 4.120 0.001 0.000 0.269 33 V C -1.926 174.176 176.094 0.013 0.000 1.043 33 V CA -1.764 60.542 62.300 0.009 0.000 0.906 33 V CB 0.829 32.660 31.823 0.013 0.000 0.995 33 V HN 0.798 nan 8.190 nan 0.000 0.467 34 P HA 0.039 nan 4.420 nan 0.000 0.266 34 P C 0.848 178.163 177.300 0.025 0.000 1.186 34 P CA 0.235 63.343 63.100 0.013 0.000 0.767 34 P CB 0.657 32.363 31.700 0.009 0.000 0.820 35 A N 2.666 125.499 122.820 0.022 0.000 1.873 35 A HA -0.191 4.129 4.320 0.001 0.000 0.218 35 A C 1.081 178.691 177.584 0.044 0.000 1.193 35 A CA 1.815 53.869 52.037 0.029 0.000 0.629 35 A CB -0.881 18.132 19.000 0.021 0.000 0.826 35 A HN 0.541 nan 8.150 nan 0.000 0.447 36 D N 0.334 120.763 120.400 0.049 0.000 3.071 36 D HA 0.287 4.927 4.640 0.001 0.000 0.259 36 D C -0.764 175.608 176.300 0.119 0.000 1.331 36 D CA 0.354 54.399 54.000 0.075 0.000 0.861 36 D CB 0.105 40.942 40.800 0.063 0.000 1.059 36 D HN 0.203 nan 8.370 nan 0.000 0.486 37 T N -0.082 114.537 114.554 0.109 0.000 2.928 37 T HA 0.288 4.638 4.350 0.001 0.000 0.296 37 T C -0.347 174.389 174.700 0.060 0.000 1.000 37 T CA -0.718 61.462 62.100 0.135 0.000 0.989 37 T CB 2.495 71.451 68.868 0.147 0.000 1.005 37 T HN -0.045 nan 8.240 nan 0.000 0.442 38 E N 2.415 122.625 120.200 0.017 0.000 2.109 38 E HA 0.531 4.881 4.350 0.001 0.000 0.278 38 E C -1.116 175.294 176.600 -0.318 0.000 0.954 38 E CA -0.575 55.783 56.400 -0.071 0.000 0.779 38 E CB 0.800 30.536 29.700 0.060 0.000 1.093 38 E HN 0.321 nan 8.360 nan 0.000 0.401 39 V N 5.260 125.036 119.914 -0.231 0.000 2.417 39 V HA 0.380 4.501 4.120 0.001 0.000 0.291 39 V C -0.468 175.475 176.094 -0.253 0.000 1.024 39 V CA -0.707 61.445 62.300 -0.247 0.000 0.861 39 V CB 1.624 33.398 31.823 -0.083 0.000 0.985 39 V HN 0.456 nan 8.190 nan 0.000 0.436 40 V N 3.845 123.547 119.914 -0.354 0.000 2.588 40 V HA 0.476 4.596 4.120 0.001 0.000 0.304 40 V C -0.362 175.604 176.094 -0.213 0.000 1.042 40 V CA -0.485 61.626 62.300 -0.316 0.000 0.877 40 V CB 2.003 33.495 31.823 -0.551 0.000 0.996 40 V HN 0.947 nan 8.190 nan 0.000 0.425 41 C N 3.569 122.719 119.300 -0.250 0.000 2.411 41 C HA 0.868 5.329 4.460 0.001 0.000 0.330 41 C C 0.558 175.195 174.990 -0.589 0.000 1.224 41 C CA -0.583 58.140 59.018 -0.492 0.000 1.770 41 C CB 1.059 28.447 27.740 -0.586 0.000 2.297 41 C HN 1.000 nan 8.230 nan 0.000 0.507 42 A N 5.345 127.712 122.820 -0.754 0.000 2.431 42 A HA 0.693 5.013 4.320 0.001 0.000 0.318 42 A C -2.656 174.579 177.584 -0.581 0.000 1.330 42 A CA -1.061 50.672 52.037 -0.508 0.000 0.804 42 A CB 0.276 19.125 19.000 -0.251 0.000 1.135 42 A HN 0.682 nan 8.150 nan 0.000 0.483 43 P HA 0.394 nan 4.420 nan 0.000 0.279 43 P C -2.844 174.531 177.300 0.125 0.000 1.252 43 P CA -1.712 61.348 63.100 -0.066 0.000 0.811 43 P CB 0.138 31.859 31.700 0.034 0.000 1.035 44 P HA -0.013 nan 4.420 nan 0.000 0.267 44 P C 1.150 178.514 177.300 0.106 0.000 1.201 44 P CA 0.538 63.754 63.100 0.192 0.000 0.775 44 P CB -0.247 31.631 31.700 0.296 0.000 0.854 45 T N 1.516 116.075 114.554 0.008 0.000 2.720 45 T HA -0.207 4.144 4.350 0.001 0.000 0.268 45 T C 1.780 176.438 174.700 -0.070 0.000 1.037 45 T CA 1.976 64.060 62.100 -0.026 0.000 1.144 45 T CB -0.721 68.119 68.868 -0.047 0.000 0.864 45 T HN 0.492 nan 8.240 nan 0.000 0.444 46 A N 0.349 123.050 122.820 -0.197 0.000 2.084 46 A HA -0.114 4.207 4.320 0.001 0.000 0.221 46 A C 1.483 178.852 177.584 -0.358 0.000 1.161 46 A CA 1.396 53.210 52.037 -0.372 0.000 0.653 46 A CB -0.708 17.906 19.000 -0.643 0.000 0.802 46 A HN 0.667 nan 8.150 nan 0.000 0.457 47 Y N -1.570 118.774 120.300 0.072 0.000 2.531 47 Y HA 0.342 4.893 4.550 0.001 0.000 0.249 47 Y C 1.588 177.602 175.900 0.191 0.000 1.168 47 Y CA -1.008 57.184 58.100 0.154 0.000 1.226 47 Y CB -0.385 38.194 38.460 0.199 0.000 1.177 47 Y HN 0.174 nan 8.280 nan 0.000 0.527 48 I N 0.194 120.888 120.570 0.206 0.000 2.113 48 I HA -0.369 3.802 4.170 0.001 0.000 0.242 48 I C 2.350 178.552 176.117 0.141 0.000 1.064 48 I CA 1.923 63.300 61.300 0.128 0.000 1.320 48 I CB -0.121 37.915 38.000 0.061 0.000 1.028 48 I HN 0.168 nan 8.210 nan 0.000 0.406 49 D N 0.477 120.966 120.400 0.148 0.000 2.092 49 D HA -0.261 4.379 4.640 0.001 0.000 0.193 49 D C 2.044 178.450 176.300 0.177 0.000 0.994 49 D CA 1.420 55.501 54.000 0.135 0.000 0.828 49 D CB -0.269 40.604 40.800 0.123 0.000 0.963 49 D HN 0.303 nan 8.370 nan 0.000 0.450 50 F N 1.058 121.079 119.950 0.119 0.000 2.126 50 F HA -0.193 4.334 4.527 0.001 0.000 0.299 50 F C 2.069 177.934 175.800 0.109 0.000 1.096 50 F CA 2.057 60.133 58.000 0.128 0.000 1.255 50 F CB -0.434 38.688 39.000 0.205 0.000 0.997 50 F HN 0.001 nan 8.300 nan 0.000 0.479 51 A N 0.430 123.321 122.820 0.118 0.000 1.877 51 A HA -0.200 4.121 4.320 0.001 0.000 0.216 51 A C 2.200 179.742 177.584 -0.069 0.000 1.186 51 A CA 1.783 53.824 52.037 0.006 0.000 0.620 51 A CB -0.798 18.275 19.000 0.121 0.000 0.822 51 A HN 0.419 nan 8.150 nan 0.000 0.443 52 R N -0.134 120.353 120.500 -0.023 0.000 2.115 52 R HA -0.080 4.261 4.340 0.001 0.000 0.230 52 R C 2.141 178.413 176.300 -0.047 0.000 1.111 52 R CA 1.916 58.002 56.100 -0.023 0.000 0.976 52 R CB -0.540 29.763 30.300 0.005 0.000 0.870 52 R HN 0.677 nan 8.270 nan 0.000 0.445 53 Q N -0.474 119.281 119.800 -0.076 0.000 2.172 53 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 53 Q C 1.409 177.337 176.000 -0.121 0.000 0.964 53 Q CA 1.330 57.084 55.803 -0.081 0.000 0.855 53 Q CB 0.216 28.914 28.738 -0.067 0.000 0.918 53 Q HN 0.182 nan 8.270 nan 0.000 0.444 54 K N -0.204 120.068 120.400 -0.213 0.000 2.284 54 K HA 0.120 4.441 4.320 0.001 0.000 0.198 54 K C 0.384 176.920 176.600 -0.106 0.000 1.048 54 K CA 0.182 56.347 56.287 -0.203 0.000 0.987 54 K CB 0.400 32.677 32.500 -0.372 0.000 0.800 54 K HN 0.179 nan 8.250 nan 0.000 0.486 55 L N 2.470 123.647 121.223 -0.077 0.000 2.349 55 L HA 0.072 4.413 4.340 0.001 0.000 0.275 55 L C 0.093 176.957 176.870 -0.009 0.000 1.115 55 L CA -0.394 54.434 54.840 -0.019 0.000 0.820 55 L CB 0.587 42.647 42.059 0.001 0.000 1.135 55 L HN 0.022 nan 8.230 nan 0.000 0.445 56 D N 4.461 124.864 120.400 0.006 0.000 2.525 56 D HA -0.031 4.610 4.640 0.001 0.000 0.235 56 D C -1.502 174.808 176.300 0.016 0.000 1.137 56 D CA -0.516 53.490 54.000 0.012 0.000 0.868 56 D CB 0.995 41.806 40.800 0.020 0.000 1.180 56 D HN 0.272 nan 8.370 nan 0.000 0.465 57 P HA -0.174 nan 4.420 nan 0.000 0.223 57 P C 0.714 178.033 177.300 0.032 0.000 1.144 57 P CA 1.244 64.358 63.100 0.022 0.000 0.783 57 P CB -0.002 31.710 31.700 0.020 0.000 0.771 58 K N -0.781 119.637 120.400 0.030 0.000 2.283 58 K HA -0.030 4.290 4.320 0.001 0.000 0.202 58 K C 0.597 177.219 176.600 0.036 0.000 1.048 58 K CA 0.860 57.168 56.287 0.035 0.000 0.948 58 K CB -0.348 32.170 32.500 0.030 0.000 0.742 58 K HN 0.153 nan 8.250 nan 0.000 0.458 59 I N 1.617 122.208 120.570 0.035 0.000 2.412 59 I HA 0.291 4.461 4.170 0.001 0.000 0.296 59 I C -0.182 175.954 176.117 0.031 0.000 0.987 59 I CA -1.158 60.158 61.300 0.028 0.000 1.180 59 I CB 1.844 39.867 38.000 0.039 0.000 1.340 59 I HN 0.112 nan 8.210 nan 0.000 0.455 60 A N 6.061 128.900 122.820 0.031 0.000 2.286 60 A HA 0.741 5.062 4.320 0.001 0.000 0.286 60 A C -0.468 177.130 177.584 0.024 0.000 1.097 60 A CA -0.418 51.671 52.037 0.088 0.000 0.821 60 A CB 0.926 20.068 19.000 0.236 0.000 1.076 60 A HN 0.461 nan 8.150 nan 0.000 0.490 61 V N 0.653 120.603 119.914 0.062 0.000 2.513 61 V HA 0.690 4.811 4.120 0.001 0.000 0.299 61 V C 0.436 176.573 176.094 0.072 0.000 1.035 61 V CA -0.153 62.142 62.300 -0.009 0.000 0.889 61 V CB 1.230 33.039 31.823 -0.023 0.000 0.988 61 V HN 1.226 nan 8.190 nan 0.000 0.440 62 A N 3.272 126.095 122.820 0.005 0.000 2.356 62 A HA 0.967 5.287 4.320 0.001 0.000 0.323 62 A C -0.005 177.580 177.584 0.002 0.000 1.119 62 A CA -0.336 51.747 52.037 0.077 0.000 0.790 62 A CB 1.570 20.624 19.000 0.091 0.000 1.273 62 A HN 1.289 nan 8.150 nan 0.000 0.452 63 A N 0.191 123.032 122.820 0.035 0.000 2.286 63 A HA 0.520 4.840 4.320 0.001 0.000 0.286 63 A C 0.497 178.080 177.584 -0.002 0.000 1.097 63 A CA -0.321 51.720 52.037 0.007 0.000 0.821 63 A CB 0.294 19.304 19.000 0.018 0.000 1.076 63 A HN 0.871 nan 8.150 nan 0.000 0.490 64 Q N -0.240 119.546 119.800 -0.023 0.000 2.425 64 Q HA 0.101 4.441 4.340 0.001 0.000 0.204 64 Q C -0.255 175.729 176.000 -0.026 0.000 0.933 64 Q CA 0.330 56.109 55.803 -0.040 0.000 0.939 64 Q CB 0.198 28.898 28.738 -0.065 0.000 1.044 64 Q HN 0.689 nan 8.270 nan 0.000 0.513 65 N N -1.000 117.694 118.700 -0.011 0.000 3.545 65 N HA 0.227 4.968 4.740 0.001 0.000 0.227 65 N C -1.943 173.573 175.510 0.010 0.000 1.380 65 N CA -0.483 52.566 53.050 -0.003 0.000 0.892 65 N CB 1.062 39.531 38.487 -0.030 0.000 1.441 65 N HN 0.124 nan 8.380 nan 0.000 0.497 66 C N -1.149 118.167 119.300 0.027 0.000 3.295 66 C HA 0.722 5.183 4.460 0.001 0.000 0.341 66 C C -0.935 174.112 174.990 0.095 0.000 1.418 66 C CA -0.949 58.100 59.018 0.052 0.000 1.240 66 C CB 0.341 28.112 27.740 0.052 0.000 1.562 66 C HN 0.688 nan 8.230 nan 0.000 0.457 67 Y N 1.544 121.798 120.300 -0.077 0.000 2.534 67 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 67 Y C 1.471 177.279 175.900 -0.154 0.000 1.279 67 Y CA -0.365 57.642 58.100 -0.155 0.000 1.436 67 Y CB 1.107 39.418 38.460 -0.248 0.000 1.573 67 Y HN 0.854 nan 8.280 nan 0.000 0.567 68 K N 0.302 120.193 120.400 -0.848 0.000 2.413 68 K HA 0.438 4.758 4.320 0.001 0.000 0.204 68 K C -1.064 174.962 176.600 -0.957 0.000 1.041 68 K CA 0.181 56.021 56.287 -0.745 0.000 1.082 68 K CB 0.080 32.109 32.500 -0.785 0.000 0.871 68 K HN 0.259 nan 8.250 nan 0.000 0.535 69 V N -3.555 115.865 119.914 -0.823 0.000 3.141 69 V HA 0.371 4.491 4.120 0.001 0.000 0.312 69 V C 0.846 176.735 176.094 -0.341 0.000 1.157 69 V CA -0.746 61.130 62.300 -0.706 0.000 1.041 69 V CB 1.538 33.193 31.823 -0.281 0.000 1.071 69 V HN 0.036 nan 8.190 nan 0.000 0.441 70 T N 0.774 115.281 114.554 -0.078 0.000 3.014 70 T HA 0.219 4.569 4.350 0.001 0.000 0.263 70 T C 0.619 175.381 174.700 0.103 0.000 1.078 70 T CA 1.075 63.259 62.100 0.139 0.000 1.135 70 T CB -0.624 68.354 68.868 0.183 0.000 0.895 70 T HN 0.786 nan 8.240 nan 0.000 0.480 71 N N -1.005 117.755 118.700 0.099 0.000 2.823 71 N HA 0.587 5.327 4.740 0.001 0.000 0.251 71 N C -0.540 175.081 175.510 0.185 0.000 1.392 71 N CA 0.139 53.260 53.050 0.119 0.000 0.864 71 N CB 1.821 40.358 38.487 0.082 0.000 1.481 71 N HN 0.424 nan 8.380 nan 0.000 0.508 72 G N -0.678 108.239 108.800 0.195 0.000 2.362 72 G HA2 0.409 4.370 3.960 0.001 0.000 0.288 72 G HA3 0.409 4.370 3.960 0.001 0.000 0.288 72 G C -1.630 173.302 174.900 0.053 0.000 1.305 72 G CA -0.152 45.066 45.100 0.196 0.000 0.910 72 G HN 0.605 nan 8.290 nan 0.000 0.518 73 A N -0.046 122.577 122.820 -0.328 0.000 3.056 73 A HA 0.681 5.001 4.320 0.001 0.000 0.274 73 A C -0.626 176.393 177.584 -0.943 0.000 1.661 73 A CA -0.067 51.663 52.037 -0.512 0.000 1.363 73 A CB -1.180 17.555 19.000 -0.442 0.000 1.139 73 A HN 0.952 nan 8.150 nan 0.000 0.598 74 F N 0.830 120.714 119.950 -0.109 0.000 2.710 74 F HA 0.188 4.715 4.527 0.001 0.000 0.345 74 F C 1.010 176.705 175.800 -0.175 0.000 1.362 74 F CA -0.563 57.314 58.000 -0.205 0.000 1.175 74 F CB 0.876 39.640 39.000 -0.394 0.000 1.561 74 F HN 0.326 nan 8.300 nan 0.000 0.593 75 T N -1.105 113.414 114.554 -0.058 0.000 2.908 75 T HA 0.401 4.751 4.350 0.001 0.000 0.301 75 T C 1.249 175.920 174.700 -0.049 0.000 1.019 75 T CA 0.900 62.971 62.100 -0.048 0.000 1.152 75 T CB 1.099 69.931 68.868 -0.059 0.000 0.966 75 T HN 1.227 nan 8.240 nan 0.000 0.540 76 G N 2.629 111.401 108.800 -0.047 0.000 2.175 76 G HA2 -0.169 3.791 3.960 0.001 0.000 0.244 76 G HA3 -0.169 3.791 3.960 0.001 0.000 0.244 76 G C -0.040 174.817 174.900 -0.071 0.000 0.982 76 G CA 0.169 45.232 45.100 -0.061 0.000 0.641 76 G HN 0.841 nan 8.290 nan 0.000 0.527 77 E N -0.022 120.140 120.200 -0.062 0.000 2.239 77 E HA 0.771 5.122 4.350 0.001 0.000 0.261 77 E C 0.623 177.213 176.600 -0.015 0.000 1.016 77 E CA -0.312 56.047 56.400 -0.069 0.000 0.882 77 E CB 1.923 31.526 29.700 -0.161 0.000 1.190 77 E HN 0.862 nan 8.360 nan 0.000 0.415 78 I N -2.578 117.997 120.570 0.008 0.000 2.865 78 I HA 0.549 4.720 4.170 0.001 0.000 0.302 78 I C -0.238 175.918 176.117 0.065 0.000 1.140 78 I CA -0.880 60.438 61.300 0.031 0.000 1.021 78 I CB 2.268 40.276 38.000 0.013 0.000 1.233 78 I HN 0.376 nan 8.210 nan 0.000 0.427 79 S N 2.466 118.210 115.700 0.072 0.000 2.651 79 S HA 0.633 5.104 4.470 0.001 0.000 0.291 79 S C -2.166 172.481 174.600 0.078 0.000 1.141 79 S CA -1.370 56.891 58.200 0.101 0.000 1.027 79 S CB 1.624 64.897 63.200 0.122 0.000 1.043 79 S HN 0.587 nan 8.310 nan 0.000 0.530 80 P HA -0.007 nan 4.420 nan 0.000 0.216 80 P C 1.719 179.015 177.300 -0.005 0.000 1.153 80 P CA 1.749 64.856 63.100 0.012 0.000 0.858 80 P CB -0.449 31.215 31.700 -0.060 0.000 0.789 81 G N -0.782 108.026 108.800 0.013 0.000 2.475 81 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 81 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 81 G C 1.412 176.319 174.900 0.012 0.000 1.125 81 G CA 0.873 45.977 45.100 0.006 0.000 0.755 81 G HN 0.234 nan 8.290 nan 0.000 0.565 82 M N -0.357 119.258 119.600 0.024 0.000 2.236 82 M HA 0.157 4.638 4.480 0.001 0.000 0.266 82 M C 2.510 178.819 176.300 0.015 0.000 1.070 82 M CA 0.819 56.132 55.300 0.021 0.000 1.137 82 M CB -0.264 32.352 32.600 0.027 0.000 1.378 82 M HN 0.188 nan 8.290 nan 0.000 0.426 83 I N 0.330 120.907 120.570 0.012 0.000 2.163 83 I HA -0.278 3.893 4.170 0.001 0.000 0.240 83 I C 2.549 178.667 176.117 0.002 0.000 1.081 83 I CA 1.363 62.669 61.300 0.010 0.000 1.353 83 I CB -0.404 37.601 38.000 0.010 0.000 1.054 83 I HN 0.243 nan 8.210 nan 0.000 0.407 84 K N 0.559 120.951 120.400 -0.013 0.000 2.044 84 K HA -0.288 4.033 4.320 0.001 0.000 0.210 84 K C 1.832 178.427 176.600 -0.010 0.000 1.049 84 K CA 2.142 58.416 56.287 -0.022 0.000 0.927 84 K CB -0.201 32.276 32.500 -0.038 0.000 0.713 84 K HN 0.186 nan 8.250 nan 0.000 0.443 85 D N -0.106 120.292 120.400 -0.003 0.000 2.182 85 D HA -0.154 4.486 4.640 0.001 0.000 0.201 85 D C 1.166 177.472 176.300 0.010 0.000 0.986 85 D CA 0.991 54.993 54.000 0.004 0.000 0.847 85 D CB -0.011 40.794 40.800 0.008 0.000 0.942 85 D HN 0.260 nan 8.370 nan 0.000 0.467 86 C N -1.001 118.308 119.300 0.014 0.000 2.626 86 C HA 0.518 4.978 4.460 0.001 0.000 0.266 86 C C 1.812 176.814 174.990 0.020 0.000 1.317 86 C CA 0.341 59.372 59.018 0.022 0.000 1.716 86 C CB -0.735 27.024 27.740 0.031 0.000 1.819 86 C HN 0.591 nan 8.230 nan 0.000 0.578 87 G N 0.376 109.183 108.800 0.012 0.000 2.141 87 G HA2 0.007 3.967 3.960 0.001 0.000 0.231 87 G HA3 0.007 3.967 3.960 0.001 0.000 0.231 87 G C 0.066 174.977 174.900 0.018 0.000 0.984 87 G CA 0.144 45.251 45.100 0.011 0.000 0.660 87 G HN 0.872 nan 8.290 nan 0.000 0.525 88 A N -0.280 122.552 122.820 0.019 0.000 2.302 88 A HA 0.845 5.165 4.320 0.001 0.000 0.285 88 A C 1.334 178.930 177.584 0.020 0.000 1.105 88 A CA 1.069 53.128 52.037 0.036 0.000 0.816 88 A CB 0.753 19.777 19.000 0.039 0.000 1.067 88 A HN 1.414 nan 8.150 nan 0.000 0.489 89 T N -3.267 111.318 114.554 0.051 0.000 2.986 89 T HA 0.249 4.600 4.350 0.001 0.000 0.264 89 T C -0.167 174.390 174.700 -0.239 0.000 0.964 89 T CA -0.091 61.956 62.100 -0.088 0.000 0.895 89 T CB -0.133 68.671 68.868 -0.107 0.000 1.163 89 T HN 0.550 nan 8.240 nan 0.000 0.517 90 W N 0.484 121.787 121.300 0.005 0.000 2.820 90 W HA 0.780 5.441 4.660 0.001 0.000 0.350 90 W C -1.019 175.498 176.519 -0.004 0.000 1.116 90 W CA -1.007 56.347 57.345 0.015 0.000 1.146 90 W CB 1.843 31.339 29.460 0.060 0.000 1.433 90 W HN -0.027 nan 8.180 nan 0.000 0.561 91 V N 2.091 122.164 119.914 0.266 0.000 2.888 91 V HA 0.611 4.731 4.120 0.001 0.000 0.309 91 V C -1.476 174.712 176.094 0.156 0.000 1.114 91 V CA -1.045 61.345 62.300 0.151 0.000 0.940 91 V CB 2.119 33.984 31.823 0.069 0.000 1.021 91 V HN 0.290 nan 8.190 nan 0.000 0.426 92 V N 7.686 127.661 119.914 0.103 0.000 2.385 92 V HA 0.464 4.585 4.120 0.001 0.000 0.269 92 V C 0.006 176.142 176.094 0.071 0.000 1.043 92 V CA -0.173 62.182 62.300 0.091 0.000 0.906 92 V CB 1.000 32.862 31.823 0.065 0.000 0.995 92 V HN 0.660 nan 8.190 nan 0.000 0.467 93 L N 3.635 124.900 121.223 0.070 0.000 2.342 93 L HA 0.738 5.078 4.340 0.001 0.000 0.271 93 L C 1.137 178.039 176.870 0.052 0.000 1.008 93 L CA -0.348 54.521 54.840 0.048 0.000 0.818 93 L CB 1.804 43.876 42.059 0.022 0.000 1.296 93 L HN 0.813 nan 8.230 nan 0.000 0.427 94 G N 0.239 109.066 108.800 0.045 0.000 2.179 94 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 94 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 94 G C 0.382 175.305 174.900 0.038 0.000 1.010 94 G CA 0.136 45.252 45.100 0.027 0.000 0.736 94 G HN 0.807 nan 8.290 nan 0.000 0.513 95 H N 1.092 120.155 119.070 -0.013 0.000 3.016 95 H HA 0.156 4.712 4.556 0.001 0.000 0.345 95 H C 2.161 177.464 175.328 -0.041 0.000 1.066 95 H CA 1.257 57.297 56.048 -0.013 0.000 1.390 95 H CB 0.789 30.556 29.762 0.009 0.000 1.344 95 H HN 0.416 nan 8.280 nan 0.000 0.605 96 S N 3.012 118.425 115.700 -0.478 0.000 2.387 96 S HA -0.222 4.249 4.470 0.001 0.000 0.230 96 S C 1.643 176.221 174.600 -0.036 0.000 1.035 96 S CA 1.675 59.726 58.200 -0.248 0.000 1.014 96 S CB -0.159 62.925 63.200 -0.194 0.000 0.836 96 S HN 0.753 nan 8.310 nan 0.000 0.466 97 E N 0.927 121.297 120.200 0.283 0.000 2.106 97 E HA -0.030 4.321 4.350 0.001 0.000 0.192 97 E C 2.543 179.322 176.600 0.298 0.000 0.984 97 E CA 0.857 57.444 56.400 0.312 0.000 0.806 97 E CB 0.005 29.939 29.700 0.389 0.000 0.750 97 E HN 0.457 nan 8.360 nan 0.000 0.458 98 R N 0.435 121.106 120.500 0.286 0.000 2.090 98 R HA -0.005 4.335 4.340 0.001 0.000 0.228 98 R C 2.212 178.575 176.300 0.105 0.000 1.110 98 R CA 0.799 57.055 56.100 0.261 0.000 0.973 98 R CB -0.376 30.011 30.300 0.144 0.000 0.869 98 R HN 0.142 nan 8.270 nan 0.000 0.440 99 R N -0.027 120.417 120.500 -0.093 0.000 2.073 99 R HA -0.076 4.264 4.340 0.001 0.000 0.234 99 R C 1.912 178.027 176.300 -0.307 0.000 1.134 99 R CA 1.357 57.266 56.100 -0.318 0.000 0.952 99 R CB -0.137 29.741 30.300 -0.703 0.000 0.850 99 R HN 0.406 nan 8.270 nan 0.000 0.433 100 H N -1.476 117.615 119.070 0.034 0.000 2.729 100 H HA 0.161 4.717 4.556 0.001 0.000 0.263 100 H C 1.966 177.255 175.328 -0.065 0.000 0.961 100 H CA 0.437 56.479 56.048 -0.010 0.000 1.217 100 H CB 0.426 30.177 29.762 -0.017 0.000 1.447 100 H HN -0.011 nan 8.280 nan 0.000 0.496 101 V N 0.085 119.970 119.914 -0.048 0.000 2.492 101 V HA -0.076 4.045 4.120 0.001 0.000 0.241 101 V C 1.401 177.199 176.094 -0.494 0.000 1.041 101 V CA 1.255 63.356 62.300 -0.330 0.000 1.057 101 V CB -0.303 31.206 31.823 -0.523 0.000 0.711 101 V HN 0.126 nan 8.190 nan 0.000 0.468 102 F N 0.613 120.579 119.950 0.028 0.000 2.695 102 F HA 0.493 5.021 4.527 0.000 0.000 0.303 102 F C 1.744 177.554 175.800 0.017 0.000 1.091 102 F CA 0.426 58.438 58.000 0.021 0.000 1.300 102 F CB -0.327 38.683 39.000 0.016 0.000 1.071 102 F HN 0.238 nan 8.300 nan 0.000 0.578 103 G N 1.439 110.306 108.800 0.111 0.000 2.323 103 G HA2 -0.309 3.652 3.960 0.001 0.000 0.292 103 G HA3 -0.309 3.652 3.960 0.001 0.000 0.292 103 G C -0.023 174.924 174.900 0.079 0.000 1.040 103 G CA -0.156 44.991 45.100 0.078 0.000 0.942 103 G HN 0.425 nan 8.290 nan 0.000 0.506 104 E N 0.729 120.975 120.200 0.076 0.000 2.324 104 E HA 0.356 4.707 4.350 0.001 0.000 0.271 104 E C 1.092 177.706 176.600 0.023 0.000 1.028 104 E CA 0.439 56.872 56.400 0.055 0.000 0.890 104 E CB 0.693 30.425 29.700 0.053 0.000 1.004 104 E HN 0.572 nan 8.360 nan 0.000 0.431 105 S N 2.644 118.361 115.700 0.028 0.000 2.617 105 S HA 0.076 4.546 4.470 0.001 0.000 0.269 105 S C 0.755 175.360 174.600 0.007 0.000 1.292 105 S CA -0.783 57.429 58.200 0.020 0.000 1.010 105 S CB 1.310 64.526 63.200 0.026 0.000 0.944 105 S HN 0.432 nan 8.310 nan 0.000 0.536 106 D N 1.004 121.409 120.400 0.009 0.000 2.116 106 D HA -0.178 4.462 4.640 0.001 0.000 0.193 106 D C 1.717 178.016 176.300 -0.001 0.000 0.998 106 D CA 1.767 55.770 54.000 0.005 0.000 0.836 106 D CB -0.283 40.525 40.800 0.014 0.000 0.951 106 D HN 0.884 nan 8.370 nan 0.000 0.449 107 E N 0.219 120.420 120.200 0.002 0.000 2.070 107 E HA -0.220 4.131 4.350 0.001 0.000 0.197 107 E C 2.251 178.835 176.600 -0.026 0.000 1.004 107 E CA 0.801 57.196 56.400 -0.007 0.000 0.805 107 E CB -0.106 29.593 29.700 -0.001 0.000 0.744 107 E HN 0.080 nan 8.360 nan 0.000 0.451 108 L N 0.692 121.901 121.223 -0.024 0.000 2.093 108 L HA -0.109 4.231 4.340 0.001 0.000 0.208 108 L C 2.101 178.936 176.870 -0.058 0.000 1.085 108 L CA 1.395 56.206 54.840 -0.047 0.000 0.755 108 L CB -0.260 41.789 42.059 -0.015 0.000 0.904 108 L HN 0.210 nan 8.230 nan 0.000 0.435 109 I N -0.480 120.070 120.570 -0.033 0.000 2.252 109 I HA -0.195 3.975 4.170 0.001 0.000 0.245 109 I C 2.454 178.544 176.117 -0.044 0.000 1.102 109 I CA 1.389 62.670 61.300 -0.032 0.000 1.385 109 I CB -0.936 37.054 38.000 -0.017 0.000 1.064 109 I HN 0.387 nan 8.210 nan 0.000 0.414 110 G N -0.296 108.480 108.800 -0.040 0.000 2.418 110 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 110 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 110 G C 1.572 176.435 174.900 -0.061 0.000 1.158 110 G CA 0.473 45.547 45.100 -0.044 0.000 0.771 110 G HN 0.398 nan 8.290 nan 0.000 0.545 111 Q N 0.014 119.768 119.800 -0.077 0.000 2.124 111 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 111 Q C 2.582 178.513 176.000 -0.114 0.000 0.977 111 Q CA 1.178 56.917 55.803 -0.106 0.000 0.850 111 Q CB -0.105 28.543 28.738 -0.149 0.000 0.901 111 Q HN 0.420 nan 8.270 nan 0.000 0.429 112 K N -0.007 120.321 120.400 -0.120 0.000 2.097 112 K HA -0.104 4.216 4.320 0.001 0.000 0.205 112 K C 2.093 178.664 176.600 -0.048 0.000 1.050 112 K CA 1.125 57.356 56.287 -0.093 0.000 0.938 112 K CB -0.041 32.411 32.500 -0.079 0.000 0.718 112 K HN 0.005 nan 8.250 nan 0.000 0.442 113 V N 1.435 121.313 119.914 -0.060 0.000 2.261 113 V HA -0.286 3.834 4.120 0.001 0.000 0.246 113 V C 2.348 178.390 176.094 -0.088 0.000 1.047 113 V CA 2.176 64.431 62.300 -0.075 0.000 1.015 113 V CB -0.686 31.083 31.823 -0.090 0.000 0.642 113 V HN 0.380 nan 8.190 nan 0.000 0.446 114 A N -1.293 121.483 122.820 -0.074 0.000 1.933 114 A HA -0.277 4.044 4.320 0.001 0.000 0.218 114 A C 2.255 179.811 177.584 -0.048 0.000 1.175 114 A CA 1.955 53.950 52.037 -0.072 0.000 0.628 114 A CB -0.845 18.123 19.000 -0.054 0.000 0.814 114 A HN 0.726 nan 8.150 nan 0.000 0.444 115 H N -0.329 118.670 119.070 -0.118 0.000 2.363 115 H HA 0.008 4.565 4.556 0.001 0.000 0.301 115 H C 2.309 177.576 175.328 -0.100 0.000 1.074 115 H CA 1.370 57.350 56.048 -0.112 0.000 1.354 115 H CB -0.041 29.639 29.762 -0.136 0.000 1.397 115 H HN 0.423 nan 8.280 nan 0.000 0.516 116 A N 1.174 123.912 122.820 -0.136 0.000 1.933 116 A HA -0.104 4.217 4.320 0.001 0.000 0.218 116 A C 2.716 180.179 177.584 -0.201 0.000 1.175 116 A CA 1.101 53.035 52.037 -0.172 0.000 0.628 116 A CB -0.745 18.206 19.000 -0.081 0.000 0.814 116 A HN 0.404 nan 8.150 nan 0.000 0.444 117 L N -0.311 120.805 121.223 -0.180 0.000 2.027 117 L HA -0.147 4.194 4.340 0.001 0.000 0.206 117 L C 2.974 179.734 176.870 -0.183 0.000 1.074 117 L CA 1.502 56.232 54.840 -0.183 0.000 0.745 117 L CB -0.459 41.493 42.059 -0.178 0.000 0.898 117 L HN 0.565 nan 8.230 nan 0.000 0.433 118 S N -0.522 115.067 115.700 -0.185 0.000 2.440 118 S HA -0.212 4.258 4.470 0.001 0.000 0.240 118 S C 1.659 176.136 174.600 -0.204 0.000 1.014 118 S CA 1.328 59.424 58.200 -0.173 0.000 0.980 118 S CB -0.242 62.873 63.200 -0.142 0.000 0.775 118 S HN 0.408 nan 8.310 nan 0.000 0.499 119 E N -0.050 119.989 120.200 -0.269 0.000 2.474 119 E HA 0.213 4.564 4.350 0.001 0.000 0.195 119 E C 1.293 177.789 176.600 -0.174 0.000 1.039 119 E CA 0.526 56.782 56.400 -0.240 0.000 0.881 119 E CB 0.312 29.819 29.700 -0.322 0.000 0.970 119 E HN 0.727 nan 8.360 nan 0.000 0.486 120 G N 1.211 109.907 108.800 -0.173 0.000 2.176 120 G HA2 -0.236 3.724 3.960 0.001 0.000 0.232 120 G HA3 -0.236 3.724 3.960 0.001 0.000 0.232 120 G C 0.309 175.089 174.900 -0.200 0.000 0.986 120 G CA -0.092 44.910 45.100 -0.162 0.000 0.643 120 G HN 0.187 nan 8.290 nan 0.000 0.522 121 L N 0.966 122.062 121.223 -0.212 0.000 2.418 121 L HA 0.593 4.933 4.340 0.001 0.000 0.265 121 L C 1.413 178.072 176.870 -0.352 0.000 1.143 121 L CA -0.049 54.640 54.840 -0.252 0.000 0.809 121 L CB 1.015 42.973 42.059 -0.169 0.000 1.124 121 L HN 0.210 nan 8.230 nan 0.000 0.456 122 G N 1.294 109.739 108.800 -0.591 0.000 2.420 122 G HA2 0.474 4.435 3.960 0.001 0.000 0.284 122 G HA3 0.474 4.435 3.960 0.001 0.000 0.284 122 G C -0.832 173.956 174.900 -0.186 0.000 1.177 122 G CA -0.298 44.312 45.100 -0.817 0.000 0.841 122 G HN 0.316 nan 8.290 nan 0.000 0.527 123 V N 2.523 122.462 119.914 0.042 0.000 2.487 123 V HA 0.358 4.479 4.120 0.001 0.000 0.298 123 V C -0.168 176.094 176.094 0.279 0.000 1.028 123 V CA -0.534 61.863 62.300 0.161 0.000 0.860 123 V CB 1.635 33.459 31.823 0.001 0.000 0.991 123 V HN 0.615 nan 8.190 nan 0.000 0.427 124 I N 4.401 125.115 120.570 0.241 0.000 2.307 124 I HA 0.603 4.774 4.170 0.001 0.000 0.289 124 I C 0.473 176.636 176.117 0.077 0.000 1.021 124 I CA -0.180 61.187 61.300 0.111 0.000 1.224 124 I CB 1.417 39.466 38.000 0.081 0.000 1.376 124 I HN 0.680 nan 8.210 nan 0.000 0.470 125 A N 6.422 129.271 122.820 0.049 0.000 2.258 125 A HA 0.559 4.880 4.320 0.001 0.000 0.316 125 A C -0.407 177.200 177.584 0.037 0.000 1.279 125 A CA -0.413 51.646 52.037 0.036 0.000 0.876 125 A CB 0.280 19.288 19.000 0.014 0.000 1.170 125 A HN 0.772 nan 8.150 nan 0.000 0.520 126 C N 3.204 122.523 119.300 0.032 0.000 2.388 126 C HA 0.730 5.191 4.460 0.001 0.000 0.362 126 C C 0.479 175.471 174.990 0.003 0.000 1.266 126 C CA -0.372 58.652 59.018 0.011 0.000 2.028 126 C CB -0.950 26.781 27.740 -0.015 0.000 2.440 126 C HN 0.776 nan 8.230 nan 0.000 0.547 127 I N 0.421 121.004 120.570 0.023 0.000 3.174 127 I HA 1.057 5.228 4.170 0.001 0.000 0.313 127 I C -0.076 176.097 176.117 0.093 0.000 1.155 127 I CA -0.502 60.832 61.300 0.057 0.000 0.977 127 I CB 2.205 40.251 38.000 0.077 0.000 1.248 127 I HN 0.892 nan 8.210 nan 0.000 0.453 128 G N 1.541 110.429 108.800 0.146 0.000 2.352 128 G HA2 0.346 4.307 3.960 0.001 0.000 0.305 128 G HA3 0.346 4.307 3.960 0.001 0.000 0.305 128 G C -2.044 172.975 174.900 0.198 0.000 1.537 128 G CA -0.647 44.579 45.100 0.209 0.000 0.959 128 G HN 1.019 nan 8.290 nan 0.000 0.668 129 E N 0.645 121.004 120.200 0.265 0.000 2.202 129 E HA 0.559 4.909 4.350 0.001 0.000 0.272 129 E C -0.176 176.535 176.600 0.186 0.000 0.951 129 E CA -0.647 55.863 56.400 0.184 0.000 0.813 129 E CB 1.747 31.524 29.700 0.128 0.000 1.151 129 E HN 0.703 nan 8.360 nan 0.000 0.398 130 K N 1.852 122.283 120.400 0.051 0.000 2.127 130 K HA 0.228 4.549 4.320 0.001 0.000 0.240 130 K C 1.115 177.772 176.600 0.095 0.000 1.024 130 K CA -0.788 55.510 56.287 0.018 0.000 0.918 130 K CB 0.866 33.257 32.500 -0.181 0.000 1.108 130 K HN 0.356 nan 8.250 nan 0.000 0.485 131 L N 1.187 122.478 121.223 0.112 0.000 2.027 131 L HA -0.203 4.137 4.340 0.001 0.000 0.206 131 L C 2.022 178.918 176.870 0.044 0.000 1.074 131 L CA 2.460 57.390 54.840 0.150 0.000 0.745 131 L CB -0.852 41.293 42.059 0.142 0.000 0.898 131 L HN 0.961 nan 8.230 nan 0.000 0.433 132 D N -0.854 119.554 120.400 0.013 0.000 2.133 132 D HA -0.294 4.347 4.640 0.001 0.000 0.195 132 D C 1.741 178.026 176.300 -0.024 0.000 0.997 132 D CA 2.130 56.125 54.000 -0.009 0.000 0.840 132 D CB -0.341 40.450 40.800 -0.014 0.000 0.947 132 D HN 0.625 nan 8.370 nan 0.000 0.452 133 E N -0.474 119.710 120.200 -0.027 0.000 2.107 133 E HA -0.117 4.234 4.350 0.001 0.000 0.191 133 E C 2.258 178.810 176.600 -0.080 0.000 0.982 133 E CA 0.680 57.054 56.400 -0.042 0.000 0.809 133 E CB -0.128 29.555 29.700 -0.029 0.000 0.756 133 E HN 0.312 nan 8.360 nan 0.000 0.459 134 R N 1.545 121.978 120.500 -0.112 0.000 2.073 134 R HA -0.157 4.183 4.340 0.001 0.000 0.234 134 R C 1.826 178.018 176.300 -0.180 0.000 1.134 134 R CA 1.579 57.541 56.100 -0.230 0.000 0.952 134 R CB -0.006 30.005 30.300 -0.481 0.000 0.850 134 R HN 0.111 nan 8.270 nan 0.000 0.433 135 E N -0.189 119.942 120.200 -0.115 0.000 2.204 135 E HA -0.150 4.201 4.350 0.001 0.000 0.195 135 E C 1.610 178.169 176.600 -0.069 0.000 0.990 135 E CA 0.941 57.292 56.400 -0.083 0.000 0.821 135 E CB 0.006 29.682 29.700 -0.042 0.000 0.750 135 E HN 0.519 nan 8.360 nan 0.000 0.477 136 A N 0.231 123.012 122.820 -0.065 0.000 2.206 136 A HA 0.187 4.508 4.320 0.001 0.000 0.211 136 A C 1.734 179.281 177.584 -0.063 0.000 1.158 136 A CA 0.856 52.861 52.037 -0.053 0.000 0.761 136 A CB -0.235 18.739 19.000 -0.042 0.000 0.801 136 A HN 0.324 nan 8.150 nan 0.000 0.473 137 G N -0.231 108.516 108.800 -0.088 0.000 2.136 137 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 137 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 137 G C 0.500 175.342 174.900 -0.098 0.000 0.989 137 G CA 0.391 45.435 45.100 -0.094 0.000 0.682 137 G HN 1.393 nan 8.290 nan 0.000 0.522 138 I N -2.859 117.651 120.570 -0.100 0.000 3.816 138 I HA 0.410 4.580 4.170 0.001 0.000 0.334 138 I C 1.520 177.558 176.117 -0.131 0.000 1.551 138 I CA 0.335 61.575 61.300 -0.100 0.000 1.153 138 I CB -0.006 37.955 38.000 -0.066 0.000 1.197 138 I HN -0.103 nan 8.210 nan 0.000 0.439 139 T N 1.005 115.462 114.554 -0.161 0.000 2.624 139 T HA -0.249 4.102 4.350 0.001 0.000 0.268 139 T C 1.596 176.134 174.700 -0.271 0.000 1.041 139 T CA 2.530 64.522 62.100 -0.179 0.000 1.159 139 T CB -0.145 68.604 68.868 -0.197 0.000 0.863 139 T HN 0.607 nan 8.240 nan 0.000 0.434 140 E N 0.553 120.530 120.200 -0.371 0.000 2.038 140 E HA -0.170 4.180 4.350 0.001 0.000 0.195 140 E C 2.362 178.509 176.600 -0.755 0.000 1.000 140 E CA 1.127 57.092 56.400 -0.725 0.000 0.803 140 E CB 0.049 29.443 29.700 -0.510 0.000 0.750 140 E HN 0.369 nan 8.360 nan 0.000 0.448 141 K N 0.015 120.215 120.400 -0.334 0.000 2.026 141 K HA -0.138 4.183 4.320 0.001 0.000 0.208 141 K C 2.231 178.763 176.600 -0.114 0.000 1.048 141 K CA 1.315 57.515 56.287 -0.145 0.000 0.929 141 K CB -0.300 32.164 32.500 -0.059 0.000 0.713 141 K HN 0.105 nan 8.250 nan 0.000 0.439 142 V N 1.836 121.676 119.914 -0.124 0.000 2.307 142 V HA -0.209 3.912 4.120 0.001 0.000 0.245 142 V C 2.574 178.635 176.094 -0.056 0.000 1.045 142 V CA 1.826 64.091 62.300 -0.058 0.000 1.024 142 V CB -0.562 31.243 31.823 -0.030 0.000 0.651 142 V HN 0.221 nan 8.190 nan 0.000 0.449 143 V N -2.175 117.668 119.914 -0.118 0.000 2.343 143 V HA -0.208 3.912 4.120 0.001 0.000 0.247 143 V C 2.355 178.420 176.094 -0.049 0.000 1.051 143 V CA 1.920 64.173 62.300 -0.077 0.000 1.036 143 V CB -1.160 30.612 31.823 -0.086 0.000 0.654 143 V HN 0.332 nan 8.190 nan 0.000 0.451 144 F N 1.244 121.058 119.950 -0.226 0.000 2.134 144 F HA -0.001 4.526 4.527 0.001 0.000 0.299 144 F C 2.562 178.166 175.800 -0.327 0.000 1.097 144 F CA 1.807 59.547 58.000 -0.433 0.000 1.264 144 F CB -1.313 37.562 39.000 -0.210 0.000 1.001 144 F HN 0.286 nan 8.300 nan 0.000 0.479 145 E N 0.322 120.555 120.200 0.056 0.000 2.110 145 E HA -0.185 4.166 4.350 0.001 0.000 0.193 145 E C 2.183 178.777 176.600 -0.009 0.000 0.988 145 E CA 1.200 57.626 56.400 0.043 0.000 0.804 145 E CB -0.298 29.434 29.700 0.052 0.000 0.745 145 E HN 0.442 nan 8.360 nan 0.000 0.458 146 Q N -0.812 118.970 119.800 -0.029 0.000 2.050 146 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 146 Q C 2.145 178.098 176.000 -0.079 0.000 0.980 146 Q CA 2.275 58.060 55.803 -0.031 0.000 0.840 146 Q CB -0.210 28.525 28.738 -0.006 0.000 0.898 146 Q HN 0.461 nan 8.270 nan 0.000 0.424 147 T N -0.381 114.054 114.554 -0.199 0.000 2.904 147 T HA -0.118 4.233 4.350 0.001 0.000 0.267 147 T C 1.656 176.191 174.700 -0.275 0.000 1.059 147 T CA 1.169 63.092 62.100 -0.294 0.000 1.137 147 T CB -0.132 68.406 68.868 -0.551 0.000 0.879 147 T HN 0.221 nan 8.240 nan 0.000 0.467 148 K N 1.344 121.587 120.400 -0.262 0.000 2.032 148 K HA -0.109 4.211 4.320 0.001 0.000 0.209 148 K C 2.159 178.832 176.600 0.122 0.000 1.048 148 K CA 1.485 57.837 56.287 0.107 0.000 0.927 148 K CB -0.552 32.101 32.500 0.255 0.000 0.712 148 K HN 0.253 nan 8.250 nan 0.000 0.441 149 V N 1.578 121.524 119.914 0.053 0.000 2.392 149 V HA -0.270 3.851 4.120 0.001 0.000 0.249 149 V C 2.329 178.441 176.094 0.031 0.000 1.059 149 V CA 1.857 64.183 62.300 0.043 0.000 1.051 149 V CB -0.401 31.435 31.823 0.022 0.000 0.658 149 V HN 0.321 nan 8.190 nan 0.000 0.455 150 I N 0.367 120.950 120.570 0.022 0.000 2.133 150 I HA -0.182 3.989 4.170 0.001 0.000 0.238 150 I C 2.720 178.853 176.117 0.026 0.000 1.074 150 I CA 1.455 62.757 61.300 0.003 0.000 1.342 150 I CB -0.701 37.301 38.000 0.003 0.000 1.053 150 I HN 0.241 nan 8.210 nan 0.000 0.404 151 A N 0.408 123.343 122.820 0.192 0.000 1.927 151 A HA -0.307 4.014 4.320 0.001 0.000 0.220 151 A C 1.863 179.585 177.584 0.229 0.000 1.185 151 A CA 2.400 54.677 52.037 0.400 0.000 0.639 151 A CB -0.835 18.581 19.000 0.694 0.000 0.820 151 A HN 0.395 nan 8.150 nan 0.000 0.451 152 D N -0.403 120.099 120.400 0.170 0.000 2.384 152 D HA -0.061 4.579 4.640 0.001 0.000 0.222 152 D C 0.999 177.323 176.300 0.039 0.000 0.976 152 D CA 0.735 54.800 54.000 0.108 0.000 0.915 152 D CB -0.103 40.752 40.800 0.092 0.000 0.896 152 D HN 0.479 nan 8.370 nan 0.000 0.523 153 N N -0.690 118.006 118.700 -0.008 0.000 2.159 153 N HA 0.047 4.788 4.740 0.001 0.000 0.217 153 N C -0.627 174.803 175.510 -0.132 0.000 1.223 153 N CA 0.031 53.046 53.050 -0.059 0.000 0.896 153 N CB 2.051 40.501 38.487 -0.062 0.000 1.064 153 N HN -0.062 nan 8.380 nan 0.000 0.518 154 V N 1.383 121.176 119.914 -0.201 0.000 2.407 154 V HA 0.225 4.345 4.120 0.001 0.000 0.278 154 V C 1.161 177.106 176.094 -0.250 0.000 1.037 154 V CA -0.214 61.851 62.300 -0.392 0.000 0.900 154 V CB 2.365 33.609 31.823 -0.965 0.000 0.983 154 V HN -0.042 nan 8.190 nan 0.000 0.459 155 K N 1.909 122.187 120.400 -0.203 0.000 2.214 155 K HA 0.105 4.425 4.320 0.001 0.000 0.201 155 K C 0.252 176.815 176.600 -0.061 0.000 1.049 155 K CA 0.469 56.704 56.287 -0.087 0.000 0.978 155 K CB 0.355 32.814 32.500 -0.068 0.000 0.842 155 K HN 0.738 nan 8.250 nan 0.000 0.474 156 D N -1.084 119.235 120.400 -0.136 0.000 2.440 156 D HA 0.098 4.738 4.640 0.001 0.000 0.252 156 D C -0.511 175.745 176.300 -0.074 0.000 1.180 156 D CA -0.553 53.420 54.000 -0.045 0.000 0.894 156 D CB 0.331 41.106 40.800 -0.042 0.000 1.111 156 D HN 0.026 nan 8.370 nan 0.000 0.544 157 W N 2.225 123.524 121.300 -0.003 0.000 2.825 157 W HA -0.048 4.612 4.660 0.001 0.000 0.243 157 W C 2.315 178.838 176.519 0.006 0.000 1.293 157 W CA 0.693 58.042 57.345 0.007 0.000 1.403 157 W CB 0.080 29.550 29.460 0.017 0.000 1.134 157 W HN 0.486 nan 8.180 nan 0.000 0.666 158 S N -0.333 115.465 115.700 0.163 0.000 2.481 158 S HA -0.065 4.405 4.470 0.001 0.000 0.231 158 S C 1.328 175.967 174.600 0.066 0.000 0.996 158 S CA 0.724 58.991 58.200 0.112 0.000 0.942 158 S CB -0.173 63.069 63.200 0.070 0.000 0.768 158 S HN 0.282 nan 8.310 nan 0.000 0.520 159 K N 0.982 121.380 120.400 -0.004 0.000 2.514 159 K HA 0.372 4.693 4.320 0.001 0.000 0.207 159 K C -1.013 175.559 176.600 -0.046 0.000 1.035 159 K CA -0.061 56.166 56.287 -0.100 0.000 1.113 159 K CB 1.159 33.529 32.500 -0.216 0.000 0.846 159 K HN 0.207 nan 8.250 nan 0.000 0.491 160 V N 1.550 121.497 119.914 0.055 0.000 2.495 160 V HA 0.335 4.455 4.120 0.001 0.000 0.298 160 V C -0.346 175.834 176.094 0.143 0.000 1.031 160 V CA -0.902 61.440 62.300 0.071 0.000 0.871 160 V CB 2.142 33.914 31.823 -0.085 0.000 0.988 160 V HN -0.188 nan 8.190 nan 0.000 0.432 161 V N 5.978 125.941 119.914 0.080 0.000 2.540 161 V HA 0.481 4.601 4.120 0.001 0.000 0.302 161 V C -0.270 175.821 176.094 -0.005 0.000 1.035 161 V CA -0.563 61.694 62.300 -0.070 0.000 0.873 161 V CB 1.921 33.457 31.823 -0.478 0.000 0.992 161 V HN 0.638 nan 8.190 nan 0.000 0.428 162 L N 4.249 125.496 121.223 0.039 0.000 2.292 162 L HA 0.746 5.087 4.340 0.001 0.000 0.284 162 L C 0.397 177.287 176.870 0.033 0.000 1.065 162 L CA -0.275 54.601 54.840 0.060 0.000 0.806 162 L CB 1.498 43.612 42.059 0.092 0.000 1.175 162 L HN 0.758 nan 8.230 nan 0.000 0.431 163 A N 3.711 126.558 122.820 0.045 0.000 2.287 163 A HA 0.415 4.735 4.320 0.001 0.000 0.317 163 A C -1.276 176.359 177.584 0.084 0.000 1.220 163 A CA -0.399 51.677 52.037 0.065 0.000 0.835 163 A CB 0.604 19.636 19.000 0.054 0.000 1.180 163 A HN 0.573 nan 8.150 nan 0.000 0.500 164 Y N 2.034 122.322 120.300 -0.020 0.000 2.350 164 Y HA 0.434 4.984 4.550 0.001 0.000 0.340 164 Y C -0.068 175.823 175.900 -0.015 0.000 1.006 164 Y CA -0.420 57.672 58.100 -0.014 0.000 1.166 164 Y CB 0.787 39.221 38.460 -0.042 0.000 1.168 164 Y HN 0.687 nan 8.280 nan 0.000 0.502 165 E N 8.792 128.608 120.200 -0.639 0.000 2.114 165 E HA 0.241 4.591 4.350 0.001 0.000 0.266 165 E C -2.538 173.535 176.600 -0.878 0.000 0.896 165 E CA -2.326 53.673 56.400 -0.667 0.000 0.750 165 E CB 1.189 30.654 29.700 -0.392 0.000 1.121 165 E HN 0.445 nan 8.360 nan 0.000 0.413 166 P HA 0.026 nan 4.420 nan 0.000 0.238 166 P C 0.847 177.791 177.300 -0.593 0.000 1.794 166 P CA -0.023 62.718 63.100 -0.597 0.000 1.088 166 P CB 0.325 31.735 31.700 -0.483 0.000 1.923 167 V N 1.991 121.756 119.914 -0.248 0.000 2.469 167 V HA -0.200 3.920 4.120 0.001 0.000 0.251 167 V C 2.241 178.248 176.094 -0.145 0.000 1.064 167 V CA 1.839 64.040 62.300 -0.165 0.000 1.066 167 V CB -1.383 30.410 31.823 -0.050 0.000 0.667 167 V HN 0.552 nan 8.190 nan 0.000 0.461 168 W N 0.985 122.252 121.300 -0.056 0.000 2.468 168 W HA 0.079 4.740 4.660 0.001 0.000 0.262 168 W C 1.324 177.835 176.519 -0.013 0.000 1.241 168 W CA 0.911 58.238 57.345 -0.029 0.000 1.232 168 W CB -0.679 28.781 29.460 0.000 0.000 1.124 168 W HN 0.355 nan 8.180 nan 0.000 0.597 169 A N 0.756 123.089 122.820 -0.811 0.000 2.701 169 A HA 0.500 4.821 4.320 0.001 0.000 0.297 169 A C -0.393 176.952 177.584 -0.398 0.000 1.197 169 A CA -0.382 51.240 52.037 -0.691 0.000 0.963 169 A CB -0.594 17.675 19.000 -1.217 0.000 1.175 169 A HN 0.172 nan 8.150 nan 0.000 0.531 170 I N 0.076 120.486 120.570 -0.267 0.000 2.411 170 I HA 0.457 4.628 4.170 0.001 0.000 0.284 170 I C 1.103 177.160 176.117 -0.099 0.000 1.012 170 I CA -0.213 60.984 61.300 -0.172 0.000 1.119 170 I CB 1.709 39.608 38.000 -0.169 0.000 1.261 170 I HN 0.429 nan 8.210 nan 0.000 0.448 171 G N 3.566 112.322 108.800 -0.074 0.000 2.305 171 G HA2 -0.265 3.696 3.960 0.001 0.000 0.287 171 G HA3 -0.265 3.696 3.960 0.001 0.000 0.287 171 G C 0.532 175.412 174.900 -0.033 0.000 1.036 171 G CA 0.859 45.932 45.100 -0.044 0.000 0.887 171 G HN 0.631 nan 8.290 nan 0.000 0.505 172 T N -0.986 113.547 114.554 -0.036 0.000 2.969 172 T HA 0.425 4.776 4.350 0.001 0.000 0.250 172 T C 1.877 176.580 174.700 0.005 0.000 1.021 172 T CA 1.096 63.191 62.100 -0.007 0.000 1.003 172 T CB 0.410 69.284 68.868 0.010 0.000 1.040 172 T HN 1.991 nan 8.240 nan 0.000 0.492 173 G N 2.652 111.448 108.800 -0.008 0.000 2.289 173 G HA2 -0.229 3.731 3.960 0.001 0.000 0.280 173 G HA3 -0.229 3.731 3.960 0.001 0.000 0.280 173 G C -0.163 174.751 174.900 0.023 0.000 1.089 173 G CA -0.170 44.933 45.100 0.004 0.000 0.939 173 G HN 0.436 nan 8.290 nan 0.000 0.499 174 K N 0.978 121.385 120.400 0.011 0.000 2.803 174 K HA 0.295 4.615 4.320 0.001 0.000 0.229 174 K C 0.538 177.131 176.600 -0.011 0.000 1.084 174 K CA -0.030 56.291 56.287 0.058 0.000 1.063 174 K CB 0.931 33.523 32.500 0.153 0.000 1.254 174 K HN 0.477 nan 8.250 nan 0.000 0.551 175 T N -0.917 113.639 114.554 0.003 0.000 2.919 175 T HA 0.395 4.745 4.350 0.001 0.000 0.302 175 T C 0.468 175.185 174.700 0.027 0.000 1.031 175 T CA -0.648 61.435 62.100 -0.028 0.000 1.127 175 T CB 1.242 70.115 68.868 0.008 0.000 0.952 175 T HN 0.385 nan 8.240 nan 0.000 0.540 176 A N 3.679 126.483 122.820 -0.028 0.000 2.363 176 A HA 0.588 4.908 4.320 0.001 0.000 0.270 176 A C 1.033 178.716 177.584 0.164 0.000 1.121 176 A CA -0.519 51.620 52.037 0.171 0.000 0.800 176 A CB -0.100 19.008 19.000 0.180 0.000 1.052 176 A HN 1.203 nan 8.150 nan 0.000 0.493 177 T N 0.842 115.507 114.554 0.184 0.000 2.904 177 T HA 0.394 4.744 4.350 0.001 0.000 0.290 177 T C -1.846 172.887 174.700 0.055 0.000 1.018 177 T CA -1.337 60.824 62.100 0.101 0.000 1.075 177 T CB 0.745 69.667 68.868 0.091 0.000 0.986 177 T HN 0.326 nan 8.240 nan 0.000 0.523 178 P HA -0.182 nan 4.420 nan 0.000 0.216 178 P C 1.896 179.179 177.300 -0.028 0.000 1.154 178 P CA 1.188 64.253 63.100 -0.058 0.000 0.865 178 P CB 0.011 31.690 31.700 -0.035 0.000 0.789 179 Q N -0.342 119.467 119.800 0.014 0.000 2.096 179 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 179 Q C 2.181 178.215 176.000 0.057 0.000 0.982 179 Q CA 1.551 57.370 55.803 0.027 0.000 0.850 179 Q CB -0.906 27.852 28.738 0.033 0.000 0.901 179 Q HN 0.528 nan 8.270 nan 0.000 0.422 180 Q N 0.208 120.069 119.800 0.103 0.000 2.119 180 Q HA -0.055 4.286 4.340 0.001 0.000 0.201 180 Q C 2.159 178.290 176.000 0.219 0.000 0.972 180 Q CA 1.189 57.094 55.803 0.170 0.000 0.847 180 Q CB -0.199 28.705 28.738 0.277 0.000 0.903 180 Q HN 0.400 nan 8.270 nan 0.000 0.433 181 A N 1.155 124.089 122.820 0.191 0.000 1.865 181 A HA -0.305 4.016 4.320 0.001 0.000 0.217 181 A C 2.090 179.764 177.584 0.149 0.000 1.191 181 A CA 1.870 54.037 52.037 0.216 0.000 0.623 181 A CB -0.732 18.148 19.000 -0.201 0.000 0.826 181 A HN 0.296 nan 8.150 nan 0.000 0.444 182 Q N 0.446 120.253 119.800 0.011 0.000 2.112 182 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 182 Q C 1.985 178.029 176.000 0.073 0.000 0.987 182 Q CA 2.575 58.383 55.803 0.009 0.000 0.858 182 Q CB -0.496 28.232 28.738 -0.016 0.000 0.905 182 Q HN 0.794 nan 8.270 nan 0.000 0.420 183 E N -0.864 119.375 120.200 0.065 0.000 2.110 183 E HA -0.151 4.200 4.350 0.001 0.000 0.193 183 E C 1.702 178.325 176.600 0.038 0.000 0.988 183 E CA 1.689 58.118 56.400 0.049 0.000 0.804 183 E CB -0.026 29.693 29.700 0.032 0.000 0.745 183 E HN 0.338 nan 8.360 nan 0.000 0.458 184 V N 1.222 121.147 119.914 0.019 0.000 2.488 184 V HA -0.160 3.961 4.120 0.001 0.000 0.246 184 V C 2.341 178.397 176.094 -0.063 0.000 1.046 184 V CA 1.655 63.875 62.300 -0.133 0.000 1.053 184 V CB -0.741 30.784 31.823 -0.496 0.000 0.679 184 V HN 0.393 nan 8.190 nan 0.000 0.458 185 H N -0.006 119.029 119.070 -0.059 0.000 2.387 185 H HA -0.198 4.359 4.556 0.001 0.000 0.299 185 H C 2.425 177.772 175.328 0.032 0.000 1.090 185 H CA 1.925 57.981 56.048 0.013 0.000 1.332 185 H CB 0.276 30.073 29.762 0.058 0.000 1.386 185 H HN 0.538 nan 8.280 nan 0.000 0.516 186 E N 1.316 121.608 120.200 0.153 0.000 2.106 186 E HA -0.138 4.213 4.350 0.001 0.000 0.192 186 E C 1.978 178.641 176.600 0.105 0.000 0.984 186 E CA 0.903 57.365 56.400 0.104 0.000 0.806 186 E CB 0.205 29.952 29.700 0.078 0.000 0.750 186 E HN 0.333 nan 8.360 nan 0.000 0.458 187 K N -0.005 120.472 120.400 0.128 0.000 2.116 187 K HA -0.037 4.284 4.320 0.001 0.000 0.203 187 K C 2.208 178.980 176.600 0.286 0.000 1.052 187 K CA 0.657 57.080 56.287 0.228 0.000 0.952 187 K CB 0.042 32.703 32.500 0.269 0.000 0.729 187 K HN 0.178 nan 8.250 nan 0.000 0.446 188 L N 0.456 121.802 121.223 0.206 0.000 1.994 188 L HA -0.180 4.161 4.340 0.001 0.000 0.208 188 L C 2.679 179.616 176.870 0.111 0.000 1.071 188 L CA 1.271 56.203 54.840 0.154 0.000 0.745 188 L CB -0.345 41.729 42.059 0.024 0.000 0.892 188 L HN 0.157 nan 8.230 nan 0.000 0.431 189 R N 0.022 120.567 120.500 0.075 0.000 2.105 189 R HA -0.166 4.174 4.340 0.001 0.000 0.239 189 R C 2.216 178.527 176.300 0.019 0.000 1.135 189 R CA 1.500 57.624 56.100 0.039 0.000 0.967 189 R CB -0.503 29.822 30.300 0.041 0.000 0.861 189 R HN 0.444 nan 8.270 nan 0.000 0.442 190 G N -0.547 108.275 108.800 0.038 0.000 2.432 190 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 190 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 190 G C 1.137 176.000 174.900 -0.061 0.000 1.135 190 G CA 0.572 45.670 45.100 -0.004 0.000 0.767 190 G HN 0.568 nan 8.290 nan 0.000 0.550 191 W N 0.862 122.003 121.300 -0.266 0.000 2.418 191 W HA 0.111 4.772 4.660 0.001 0.000 0.292 191 W C 2.246 178.590 176.519 -0.291 0.000 1.213 191 W CA 0.771 57.866 57.345 -0.417 0.000 1.283 191 W CB -0.044 29.002 29.460 -0.691 0.000 1.119 191 W HN 0.107 nan 8.180 nan 0.000 0.542 192 L N 0.682 121.946 121.223 0.068 0.000 2.056 192 L HA -0.188 4.153 4.340 0.001 0.000 0.207 192 L C 2.554 179.268 176.870 -0.260 0.000 1.078 192 L CA 1.715 56.494 54.840 -0.102 0.000 0.749 192 L CB -0.967 41.003 42.059 -0.148 0.000 0.901 192 L HN -0.063 nan 8.230 nan 0.000 0.433 193 K N 0.431 120.714 120.400 -0.196 0.000 2.032 193 K HA -0.224 4.097 4.320 0.001 0.000 0.209 193 K C 2.215 178.673 176.600 -0.236 0.000 1.048 193 K CA 2.090 58.265 56.287 -0.186 0.000 0.927 193 K CB -0.070 32.355 32.500 -0.125 0.000 0.712 193 K HN 0.338 nan 8.250 nan 0.000 0.441 194 S N -0.767 114.750 115.700 -0.304 0.000 2.503 194 S HA 0.093 4.564 4.470 0.001 0.000 0.217 194 S C 1.371 175.712 174.600 -0.432 0.000 0.999 194 S CA 0.135 58.142 58.200 -0.321 0.000 0.914 194 S CB 0.059 63.088 63.200 -0.284 0.000 0.782 194 S HN 0.314 nan 8.310 nan 0.000 0.520 195 N N 0.612 118.917 118.700 -0.660 0.000 2.322 195 N HA 0.233 4.974 4.740 0.001 0.000 0.181 195 N C 0.989 176.211 175.510 -0.480 0.000 1.088 195 N CA 0.611 53.207 53.050 -0.757 0.000 0.885 195 N CB 0.887 38.422 38.487 -1.586 0.000 1.013 195 N HN 0.311 nan 8.380 nan 0.000 0.472 196 V N -0.306 119.372 119.914 -0.395 0.000 3.669 196 V HA 0.250 4.371 4.120 0.001 0.000 0.203 196 V C 0.468 176.437 176.094 -0.208 0.000 1.149 196 V CA 0.395 62.545 62.300 -0.249 0.000 1.346 196 V CB 0.484 32.116 31.823 -0.318 0.000 1.510 196 V HN 0.302 nan 8.190 nan 0.000 0.506 197 S N -1.678 113.885 115.700 -0.229 0.000 2.627 197 S HA 0.263 4.733 4.470 0.001 0.000 0.268 197 S C -0.229 174.275 174.600 -0.160 0.000 1.130 197 S CA -0.312 57.789 58.200 -0.165 0.000 0.819 197 S CB 1.252 64.380 63.200 -0.119 0.000 1.100 197 S HN 0.161 nan 8.310 nan 0.000 0.465 198 D N 1.186 121.516 120.400 -0.116 0.000 2.084 198 D HA -0.005 4.636 4.640 0.001 0.000 0.194 198 D C 2.288 178.536 176.300 -0.086 0.000 0.990 198 D CA 2.138 56.082 54.000 -0.094 0.000 0.826 198 D CB -0.735 40.024 40.800 -0.068 0.000 0.971 198 D HN 0.734 nan 8.370 nan 0.000 0.453 199 A N 0.468 123.244 122.820 -0.073 0.000 1.908 199 A HA -0.163 4.157 4.320 0.001 0.000 0.218 199 A C 2.578 180.118 177.584 -0.074 0.000 1.181 199 A CA 1.480 53.485 52.037 -0.054 0.000 0.627 199 A CB -0.808 18.172 19.000 -0.034 0.000 0.818 199 A HN 0.174 nan 8.150 nan 0.000 0.445 200 V N -0.340 119.494 119.914 -0.134 0.000 2.358 200 V HA -0.217 3.904 4.120 0.001 0.000 0.246 200 V C 3.053 179.014 176.094 -0.223 0.000 1.047 200 V CA 1.875 64.041 62.300 -0.223 0.000 1.035 200 V CB -1.111 30.434 31.823 -0.464 0.000 0.658 200 V HN 0.629 nan 8.190 nan 0.000 0.452 201 A N -1.058 121.642 122.820 -0.200 0.000 1.902 201 A HA -0.299 4.021 4.320 0.001 0.000 0.217 201 A C 2.137 179.677 177.584 -0.073 0.000 1.181 201 A CA 2.067 54.018 52.037 -0.142 0.000 0.623 201 A CB -0.465 18.461 19.000 -0.123 0.000 0.818 201 A HN 0.576 nan 8.150 nan 0.000 0.443 202 Q N -0.443 119.323 119.800 -0.056 0.000 2.311 202 Q HA -0.052 4.289 4.340 0.001 0.000 0.203 202 Q C 2.018 178.016 176.000 -0.003 0.000 0.954 202 Q CA 1.398 57.187 55.803 -0.023 0.000 0.885 202 Q CB 0.068 28.794 28.738 -0.020 0.000 0.963 202 Q HN 0.833 nan 8.270 nan 0.000 0.471 203 S N -2.291 113.406 115.700 -0.006 0.000 2.526 203 S HA 0.143 4.614 4.470 0.001 0.000 0.220 203 S C 0.646 175.273 174.600 0.044 0.000 1.017 203 S CA -0.458 57.757 58.200 0.025 0.000 0.930 203 S CB 0.512 63.731 63.200 0.032 0.000 0.856 203 S HN -0.038 nan 8.310 nan 0.000 0.497 204 T N 3.876 118.445 114.554 0.025 0.000 2.851 204 T HA 0.347 4.697 4.350 0.001 0.000 0.298 204 T C -0.142 174.589 174.700 0.052 0.000 0.977 204 T CA -0.268 61.869 62.100 0.061 0.000 1.126 204 T CB 0.572 69.461 68.868 0.035 0.000 0.916 204 T HN 0.320 nan 8.240 nan 0.000 0.529 205 R N 2.794 123.321 120.500 0.046 0.000 2.254 205 R HA 0.475 4.815 4.340 0.001 0.000 0.318 205 R C -0.401 175.910 176.300 0.017 0.000 1.031 205 R CA -0.405 55.706 56.100 0.019 0.000 0.905 205 R CB 0.708 30.988 30.300 -0.033 0.000 1.050 205 R HN 0.565 nan 8.270 nan 0.000 0.456 206 I N 5.497 126.111 120.570 0.072 0.000 2.354 206 I HA 0.319 4.490 4.170 0.001 0.000 0.286 206 I C 0.338 176.589 176.117 0.223 0.000 1.007 206 I CA -0.692 60.669 61.300 0.102 0.000 1.167 206 I CB 1.030 39.080 38.000 0.084 0.000 1.320 206 I HN 0.534 nan 8.210 nan 0.000 0.458 207 I N 3.279 123.958 120.570 0.181 0.000 2.607 207 I HA 0.480 4.650 4.170 0.001 0.000 0.305 207 I C -1.181 175.196 176.117 0.433 0.000 0.995 207 I CA -0.809 60.629 61.300 0.230 0.000 1.148 207 I CB 1.694 39.762 38.000 0.114 0.000 1.323 207 I HN 0.457 nan 8.210 nan 0.000 0.461 208 Y N 3.857 124.355 120.300 0.329 0.000 2.326 208 Y HA 0.606 5.156 4.550 0.001 0.000 0.337 208 Y C 0.723 176.822 175.900 0.331 0.000 1.023 208 Y CA -0.551 57.803 58.100 0.422 0.000 1.143 208 Y CB 1.753 40.453 38.460 0.400 0.000 1.183 208 Y HN 0.760 nan 8.280 nan 0.000 0.485 209 G N 4.069 112.707 108.800 -0.271 0.000 3.805 209 G HA2 0.331 4.292 3.960 0.001 0.000 0.290 209 G HA3 0.331 4.292 3.960 0.001 0.000 0.290 209 G C 0.389 174.978 174.900 -0.519 0.000 1.077 209 G CA 0.092 45.039 45.100 -0.255 0.000 0.852 209 G HN 0.996 nan 8.290 nan 0.000 0.531 210 G N 0.033 108.148 108.800 -1.143 0.000 2.525 210 G HA2 0.378 4.339 3.960 0.001 0.000 0.287 210 G HA3 0.378 4.339 3.960 0.001 0.000 0.287 210 G C 0.216 174.929 174.900 -0.311 0.000 1.350 210 G CA -0.117 44.476 45.100 -0.846 0.000 1.039 210 G HN 0.304 nan 8.290 nan 0.000 0.513 211 S N -0.653 114.974 115.700 -0.123 0.000 2.465 211 S HA 0.356 4.827 4.470 0.001 0.000 0.280 211 S C -0.010 174.616 174.600 0.043 0.000 1.232 211 S CA -0.550 57.627 58.200 -0.038 0.000 1.066 211 S CB -0.606 62.568 63.200 -0.043 0.000 0.929 211 S HN 1.066 nan 8.310 nan 0.000 0.494 212 V N 3.322 123.225 119.914 -0.020 0.000 2.656 212 V HA 0.876 4.997 4.120 0.001 0.000 0.307 212 V C 0.172 176.207 176.094 -0.099 0.000 1.051 212 V CA -0.640 61.601 62.300 -0.098 0.000 0.893 212 V CB 1.106 32.711 31.823 -0.362 0.000 0.999 212 V HN 0.896 nan 8.190 nan 0.000 0.426 213 T N 0.312 114.813 114.554 -0.088 0.000 2.910 213 T HA 0.641 4.991 4.350 0.001 0.000 0.287 213 T C 1.291 175.953 174.700 -0.064 0.000 1.050 213 T CA 0.040 62.107 62.100 -0.055 0.000 1.011 213 T CB 1.558 70.410 68.868 -0.027 0.000 1.195 213 T HN 1.154 nan 8.240 nan 0.000 0.540 214 G N -0.133 108.648 108.800 -0.031 0.000 2.485 214 G HA2 0.007 3.967 3.960 0.001 0.000 0.221 214 G HA3 0.007 3.967 3.960 0.001 0.000 0.221 214 G C 1.494 176.383 174.900 -0.017 0.000 1.115 214 G CA 0.875 45.963 45.100 -0.021 0.000 0.751 214 G HN 1.121 nan 8.290 nan 0.000 0.567 215 A N 0.382 123.192 122.820 -0.016 0.000 1.935 215 A HA 0.124 4.444 4.320 0.001 0.000 0.214 215 A C 2.572 180.152 177.584 -0.007 0.000 1.178 215 A CA 2.176 54.208 52.037 -0.008 0.000 0.640 215 A CB -0.505 18.492 19.000 -0.005 0.000 0.825 215 A HN 0.470 nan 8.150 nan 0.000 0.447 216 T N -2.801 111.742 114.554 -0.018 0.000 3.051 216 T HA -0.120 4.231 4.350 0.001 0.000 0.255 216 T C 1.989 176.689 174.700 0.000 0.000 1.085 216 T CA 1.108 63.203 62.100 -0.008 0.000 1.109 216 T CB -1.360 67.506 68.868 -0.004 0.000 0.921 216 T HN 0.792 nan 8.240 nan 0.000 0.488 217 C N 1.886 121.161 119.300 -0.042 0.000 2.413 217 C HA 0.052 4.513 4.460 0.001 0.000 0.277 217 C C 2.530 177.630 174.990 0.184 0.000 1.265 217 C CA 0.701 59.709 59.018 -0.017 0.000 1.752 217 C CB -1.346 26.313 27.740 -0.134 0.000 1.998 217 C HN 0.483 nan 8.230 nan 0.000 0.489 218 K N 0.932 121.391 120.400 0.098 0.000 2.057 218 K HA -0.181 4.140 4.320 0.001 0.000 0.207 218 K C 2.328 178.975 176.600 0.079 0.000 1.049 218 K CA 2.095 58.432 56.287 0.083 0.000 0.931 218 K CB -0.307 32.214 32.500 0.035 0.000 0.714 218 K HN 0.732 nan 8.250 nan 0.000 0.440 219 E N 0.565 120.803 120.200 0.064 0.000 2.152 219 E HA -0.120 4.230 4.350 0.001 0.000 0.192 219 E C 1.785 178.417 176.600 0.054 0.000 0.983 219 E CA 0.621 57.047 56.400 0.043 0.000 0.818 219 E CB 0.130 29.845 29.700 0.025 0.000 0.758 219 E HN 0.206 nan 8.360 nan 0.000 0.467 220 L N 0.024 121.313 121.223 0.111 0.000 2.156 220 L HA -0.024 4.317 4.340 0.001 0.000 0.208 220 L C 2.428 179.382 176.870 0.140 0.000 1.095 220 L CA 0.827 55.739 54.840 0.120 0.000 0.770 220 L CB -0.207 41.994 42.059 0.237 0.000 0.914 220 L HN 0.177 nan 8.230 nan 0.000 0.439 221 A N -0.380 122.584 122.820 0.239 0.000 2.119 221 A HA -0.084 4.236 4.320 0.001 0.000 0.216 221 A C 2.244 179.840 177.584 0.021 0.000 1.152 221 A CA 1.244 53.364 52.037 0.139 0.000 0.708 221 A CB -0.334 18.784 19.000 0.196 0.000 0.805 221 A HN 0.462 nan 8.150 nan 0.000 0.460 222 S N -0.401 115.308 115.700 0.015 0.000 2.593 222 S HA 0.100 4.570 4.470 0.001 0.000 0.217 222 S C 0.486 175.077 174.600 -0.016 0.000 0.966 222 S CA -0.315 57.877 58.200 -0.014 0.000 0.914 222 S CB -0.054 63.139 63.200 -0.012 0.000 0.776 222 S HN 0.466 nan 8.310 nan 0.000 0.523 223 Q N 2.045 121.831 119.800 -0.024 0.000 2.332 223 Q HA 0.278 4.618 4.340 0.001 0.000 0.263 223 Q C -1.788 174.195 176.000 -0.028 0.000 0.979 223 Q CA -2.119 53.661 55.803 -0.039 0.000 0.885 223 Q CB 0.491 29.178 28.738 -0.084 0.000 1.218 223 Q HN 0.119 nan 8.270 nan 0.000 0.405 224 P HA -0.108 nan 4.420 nan 0.000 0.216 224 P C 0.045 177.356 177.300 0.017 0.000 1.150 224 P CA 1.286 64.388 63.100 0.003 0.000 0.837 224 P CB 0.429 32.134 31.700 0.008 0.000 0.786 225 D N -1.337 119.073 120.400 0.016 0.000 2.402 225 D HA 0.103 4.744 4.640 0.001 0.000 0.216 225 D C -0.182 176.157 176.300 0.065 0.000 1.128 225 D CA 0.142 54.181 54.000 0.065 0.000 0.833 225 D CB 0.798 41.664 40.800 0.111 0.000 0.971 225 D HN 0.026 nan 8.370 nan 0.000 0.503 226 V N 1.999 121.874 119.914 -0.065 0.000 2.383 226 V HA 0.090 4.210 4.120 0.001 0.000 0.275 226 V C 0.581 176.672 176.094 -0.005 0.000 1.036 226 V CA -0.264 61.947 62.300 -0.148 0.000 0.889 226 V CB 1.919 33.568 31.823 -0.290 0.000 0.985 226 V HN -0.034 nan 8.190 nan 0.000 0.459 227 D N 3.910 124.324 120.400 0.024 0.000 2.402 227 D HA 0.403 5.044 4.640 0.001 0.000 0.216 227 D C 0.802 176.951 176.300 -0.252 0.000 1.128 227 D CA 0.921 54.942 54.000 0.035 0.000 0.833 227 D CB 1.397 42.233 40.800 0.059 0.000 0.971 227 D HN 0.782 nan 8.370 nan 0.000 0.503 228 G N 0.110 108.580 108.800 -0.551 0.000 2.320 228 G HA2 0.156 4.117 3.960 0.001 0.000 0.274 228 G HA3 0.156 4.117 3.960 0.001 0.000 0.274 228 G C -1.694 172.712 174.900 -0.822 0.000 1.324 228 G CA -1.080 43.312 45.100 -1.180 0.000 0.957 228 G HN 0.070 nan 8.290 nan 0.000 0.481 229 F N -0.790 119.106 119.950 -0.090 0.000 2.588 229 F HA 0.690 5.217 4.527 0.001 0.000 0.310 229 F C -0.305 175.553 175.800 0.097 0.000 1.082 229 F CA -0.914 57.130 58.000 0.072 0.000 0.929 229 F CB 2.402 41.454 39.000 0.086 0.000 1.254 229 F HN 0.450 nan 8.300 nan 0.000 0.455 230 L N 3.983 125.397 121.223 0.318 0.000 2.277 230 L HA 0.628 4.969 4.340 0.001 0.000 0.284 230 L C -1.002 175.976 176.870 0.180 0.000 1.028 230 L CA -0.535 54.433 54.840 0.213 0.000 0.835 230 L CB 0.987 43.138 42.059 0.153 0.000 1.215 230 L HN 0.368 nan 8.230 nan 0.000 0.425 231 V N 5.656 125.686 119.914 0.194 0.000 2.439 231 V HA 0.615 4.736 4.120 0.001 0.000 0.282 231 V C 0.972 177.123 176.094 0.096 0.000 1.039 231 V CA 0.101 62.493 62.300 0.153 0.000 0.913 231 V CB 0.746 32.726 31.823 0.262 0.000 0.983 231 V HN 0.865 nan 8.190 nan 0.000 0.460 232 G N 3.204 112.041 108.800 0.061 0.000 3.142 232 G HA2 0.268 4.229 3.960 0.001 0.000 0.178 232 G HA3 0.268 4.229 3.960 0.001 0.000 0.178 232 G C 1.400 176.319 174.900 0.032 0.000 1.941 232 G CA 0.453 45.583 45.100 0.050 0.000 0.902 232 G HN 0.915 nan 8.290 nan 0.000 0.517 233 G N 0.663 109.471 108.800 0.014 0.000 2.475 233 G HA2 0.018 3.978 3.960 0.001 0.000 0.220 233 G HA3 0.018 3.978 3.960 0.001 0.000 0.220 233 G C 1.901 176.792 174.900 -0.015 0.000 1.125 233 G CA 1.736 46.833 45.100 -0.005 0.000 0.755 233 G HN 0.839 nan 8.290 nan 0.000 0.565 234 A N 0.826 123.652 122.820 0.009 0.000 2.172 234 A HA 0.115 4.435 4.320 0.001 0.000 0.216 234 A C 2.548 180.151 177.584 0.033 0.000 1.154 234 A CA 1.802 53.858 52.037 0.033 0.000 0.701 234 A CB -0.355 18.683 19.000 0.063 0.000 0.789 234 A HN 0.335 nan 8.150 nan 0.000 0.465 235 S N 0.007 115.677 115.700 -0.050 0.000 2.469 235 S HA -0.076 4.395 4.470 0.001 0.000 0.238 235 S C 1.340 175.738 174.600 -0.338 0.000 0.998 235 S CA 1.278 59.291 58.200 -0.313 0.000 0.957 235 S CB -0.312 62.805 63.200 -0.138 0.000 0.764 235 S HN 0.568 nan 8.310 nan 0.000 0.514 236 L N -0.060 121.013 121.223 -0.251 0.000 2.585 236 L HA 0.241 4.582 4.340 0.001 0.000 0.226 236 L C 0.503 177.254 176.870 -0.199 0.000 1.113 236 L CA 0.285 54.925 54.840 -0.334 0.000 0.876 236 L CB 0.014 41.891 42.059 -0.303 0.000 1.072 236 L HN 0.096 nan 8.230 nan 0.000 0.468 237 K N -0.341 120.003 120.400 -0.094 0.000 2.258 237 K HA 0.382 4.702 4.320 0.001 0.000 0.236 237 K C -1.905 174.712 176.600 0.029 0.000 1.008 237 K CA -1.879 54.386 56.287 -0.038 0.000 0.869 237 K CB 0.837 33.326 32.500 -0.018 0.000 1.171 237 K HN -0.390 nan 8.250 nan 0.000 0.447 238 P HA -0.108 nan 4.420 nan 0.000 0.225 238 P C 0.550 177.902 177.300 0.085 0.000 1.148 238 P CA 0.956 64.093 63.100 0.062 0.000 0.779 238 P CB 0.219 31.937 31.700 0.029 0.000 0.780 239 E N -1.488 118.755 120.200 0.072 0.000 2.208 239 E HA -0.253 4.097 4.350 0.001 0.000 0.202 239 E C 1.549 178.223 176.600 0.124 0.000 1.014 239 E CA 0.862 57.306 56.400 0.073 0.000 0.819 239 E CB -0.533 29.200 29.700 0.055 0.000 0.735 239 E HN 0.215 nan 8.360 nan 0.000 0.469 240 F N 0.477 120.430 119.950 0.005 0.000 2.126 240 F HA -0.221 4.307 4.527 0.001 0.000 0.299 240 F C 2.043 177.867 175.800 0.040 0.000 1.096 240 F CA 1.082 59.098 58.000 0.027 0.000 1.255 240 F CB -0.287 38.741 39.000 0.047 0.000 0.997 240 F HN -0.160 nan 8.300 nan 0.000 0.479 241 V N 0.147 120.090 119.914 0.049 0.000 2.407 241 V HA -0.301 3.819 4.120 0.001 0.000 0.248 241 V C 2.097 178.152 176.094 -0.065 0.000 1.055 241 V CA 2.061 64.337 62.300 -0.041 0.000 1.049 241 V CB -0.795 31.044 31.823 0.026 0.000 0.662 241 V HN 0.248 nan 8.190 nan 0.000 0.455 242 D N 0.279 120.662 120.400 -0.028 0.000 2.117 242 D HA -0.115 4.526 4.640 0.001 0.000 0.197 242 D C 2.071 178.356 176.300 -0.026 0.000 0.987 242 D CA 1.358 55.347 54.000 -0.020 0.000 0.829 242 D CB -0.220 40.578 40.800 -0.003 0.000 0.961 242 D HN 0.419 nan 8.370 nan 0.000 0.460 243 I N 0.854 121.388 120.570 -0.060 0.000 2.286 243 I HA -0.214 3.957 4.170 0.001 0.000 0.248 243 I C 2.375 178.506 176.117 0.025 0.000 1.115 243 I CA 0.643 61.924 61.300 -0.031 0.000 1.392 243 I CB -0.128 37.815 38.000 -0.094 0.000 1.065 243 I HN -0.048 nan 8.210 nan 0.000 0.418 244 I N 0.874 121.337 120.570 -0.178 0.000 2.335 244 I HA -0.288 3.883 4.170 0.001 0.000 0.251 244 I C 1.244 177.386 176.117 0.042 0.000 1.129 244 I CA 1.299 62.528 61.300 -0.117 0.000 1.402 244 I CB -0.422 37.424 38.000 -0.257 0.000 1.069 244 I HN 0.343 nan 8.210 nan 0.000 0.424 245 N N 0.936 119.641 118.700 0.009 0.000 2.295 245 N HA 0.178 4.919 4.740 0.001 0.000 0.221 245 N C 1.483 176.988 175.510 -0.010 0.000 1.129 245 N CA 0.399 53.447 53.050 -0.003 0.000 0.836 245 N CB 0.671 39.148 38.487 -0.017 0.000 1.040 245 N HN 0.238 nan 8.380 nan 0.000 0.494 246 A N 0.919 123.775 122.820 0.060 0.000 2.019 246 A HA -0.102 4.218 4.320 0.001 0.000 0.219 246 A C 1.952 179.474 177.584 -0.102 0.000 1.164 246 A CA 1.164 53.245 52.037 0.073 0.000 0.644 246 A CB -0.104 19.114 19.000 0.363 0.000 0.805 246 A HN 0.092 nan 8.150 nan 0.000 0.449 247 K N 0.095 120.289 120.400 -0.343 0.000 2.500 247 K HA 0.082 4.403 4.320 0.001 0.000 0.206 247 K C -0.086 176.367 176.600 -0.245 0.000 1.034 247 K CA -0.049 55.969 56.287 -0.448 0.000 1.179 247 K CB -0.013 31.921 32.500 -0.942 0.000 0.884 247 K HN 0.737 nan 8.250 nan 0.000 0.493 248 Q N 0.000 119.711 119.800 -0.148 0.000 2.315 248 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 248 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 248 Q CB 0.000 28.693 28.738 -0.074 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481