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 2o56_1_C DATA FIRST_RESID 1 DATA SEQUENCE LMKITSVDII DVANDFXXXX XKWRPVVVKI NTDEGISGFG EVGLAYGVGA DATA SEQUENCE SAGIGMAKDL SAIIIGMDPM NNEAIWEKML KKTFWGQGGG GIFSAAMSGI DATA SEQUENCE DIALWDIKGK AWGVPLYKML GGKSREKIRT YASQLQFGWG DGSDKDMLTE DATA SEQUENCE PEQYAQAALT AVSEGYDAIK VDTVAMDRHG NWNQQNLNGP LTDKILRLGY DATA SEQUENCE DRMAAIRDAV GPDVDIIAEM HAFTDTTSAI QFGRMIEELG IFYYEEPVMP DATA SEQUENCE LNPAQMKQVA DKVNIPLAAG ERIYWRWGYR PFLENGSLSV IQPDICTCGG DATA SEQUENCE ITEVKKICDM AHVYDKTVQI HVCGGPISTA VALHMETAIP NFVIHELHRY DATA SEQUENCE ALLEPNTQTC KYNYLPKNGM YEVPELPGIG QELTEETMKK SPTITVK 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.004 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 M N -0.364 119.235 119.600 -0.002 0.000 2.471 2 M HA 0.756 5.236 4.480 0.000 0.000 0.309 2 M C -0.769 175.520 176.300 -0.018 0.000 1.186 2 M CA -0.386 54.908 55.300 -0.011 0.000 1.008 2 M CB 1.611 34.200 32.600 -0.018 0.000 1.551 2 M HN 0.622 nan 8.290 nan 0.000 0.477 3 K N 1.226 121.614 120.400 -0.020 0.000 2.422 3 K HA 0.598 4.918 4.320 0.000 0.000 0.251 3 K C -1.421 175.162 176.600 -0.029 0.000 0.933 3 K CA -0.639 55.635 56.287 -0.023 0.000 0.798 3 K CB 2.752 35.242 32.500 -0.017 0.000 1.238 3 K HN 0.671 nan 8.250 nan 0.000 0.428 4 I N 2.627 123.177 120.570 -0.033 0.000 2.517 4 I HA -0.044 4.126 4.170 0.000 0.000 0.285 4 I C 1.473 177.571 176.117 -0.032 0.000 1.106 4 I CA 0.347 61.625 61.300 -0.038 0.000 1.402 4 I CB 1.013 38.987 38.000 -0.042 0.000 1.399 4 I HN 0.835 nan 8.210 nan 0.000 0.535 5 T N 0.310 114.844 114.554 -0.033 0.000 3.042 5 T HA 0.158 4.508 4.350 0.000 0.000 0.245 5 T C 0.571 175.253 174.700 -0.031 0.000 1.029 5 T CA 0.279 62.362 62.100 -0.028 0.000 1.120 5 T CB 0.234 69.088 68.868 -0.024 0.000 0.917 5 T HN 0.621 nan 8.240 nan 0.000 0.467 6 S N -0.240 115.436 115.700 -0.040 0.000 2.596 6 S HA 0.704 5.174 4.470 0.000 0.000 0.270 6 S C -1.661 172.904 174.600 -0.058 0.000 1.155 6 S CA -0.831 57.343 58.200 -0.043 0.000 0.827 6 S CB 2.101 65.278 63.200 -0.039 0.000 1.130 6 S HN 0.227 nan 8.310 nan 0.000 0.467 7 V N 1.784 121.663 119.914 -0.058 0.000 2.638 7 V HA 0.518 4.638 4.120 0.000 0.000 0.306 7 V C -1.312 174.741 176.094 -0.068 0.000 1.052 7 V CA -0.700 61.556 62.300 -0.073 0.000 0.885 7 V CB 1.888 33.672 31.823 -0.066 0.000 0.999 7 V HN 0.972 nan 8.190 nan 0.000 0.424 8 D N 4.346 124.696 120.400 -0.083 0.000 2.193 8 D HA 0.567 5.207 4.640 0.000 0.000 0.244 8 D C -0.718 175.544 176.300 -0.063 0.000 1.064 8 D CA -0.150 53.811 54.000 -0.066 0.000 0.845 8 D CB 2.749 43.508 40.800 -0.069 0.000 1.148 8 D HN 0.266 nan 8.370 nan 0.000 0.464 9 I N 2.575 123.118 120.570 -0.044 0.000 2.355 9 I HA 0.290 4.460 4.170 0.000 0.000 0.288 9 I C -0.016 176.087 176.117 -0.023 0.000 0.999 9 I CA -0.343 60.935 61.300 -0.038 0.000 1.163 9 I CB 1.276 39.250 38.000 -0.043 0.000 1.316 9 I HN 0.151 nan 8.210 nan 0.000 0.454 10 I N 5.030 125.594 120.570 -0.010 0.000 2.382 10 I HA 0.231 4.401 4.170 0.000 0.000 0.286 10 I C -0.375 175.745 176.117 0.005 0.000 1.002 10 I CA -0.572 60.732 61.300 0.008 0.000 1.135 10 I CB 1.400 39.423 38.000 0.038 0.000 1.288 10 I HN 0.440 nan 8.210 nan 0.000 0.448 11 D N 6.905 127.304 120.400 -0.003 0.000 2.402 11 D HA 0.115 4.755 4.640 0.000 0.000 0.235 11 D C -0.272 176.032 176.300 0.007 0.000 1.226 11 D CA -0.105 53.889 54.000 -0.010 0.000 0.918 11 D CB 0.735 41.526 40.800 -0.015 0.000 1.043 11 D HN 0.086 nan 8.370 nan 0.000 0.506 12 V N 3.648 123.569 119.914 0.013 0.000 2.450 12 V HA 0.240 4.360 4.120 0.000 0.000 0.281 12 V C 0.982 177.109 176.094 0.055 0.000 1.019 12 V CA -0.650 61.676 62.300 0.044 0.000 1.062 12 V CB 0.235 32.099 31.823 0.067 0.000 0.979 12 V HN 0.660 nan 8.190 nan 0.000 0.477 13 A N 5.809 128.660 122.820 0.051 0.000 2.450 13 A HA 0.568 4.888 4.320 0.000 0.000 0.255 13 A C 0.301 177.924 177.584 0.064 0.000 1.096 13 A CA -0.147 51.920 52.037 0.050 0.000 0.778 13 A CB -0.174 18.845 19.000 0.031 0.000 1.031 13 A HN 1.143 nan 8.150 nan 0.000 0.494 14 N N 0.300 119.048 118.700 0.079 0.000 2.825 14 N HA 0.407 5.147 4.740 0.000 0.000 0.253 14 N C -0.717 174.805 175.510 0.020 0.000 1.426 14 N CA -0.761 52.330 53.050 0.069 0.000 0.851 14 N CB 0.999 39.612 38.487 0.210 0.000 1.470 14 N HN 0.160 nan 8.380 nan 0.000 0.517 15 D N -0.644 119.687 120.400 -0.116 0.000 2.333 15 D HA 0.120 4.760 4.640 0.000 0.000 0.208 15 D C 0.067 176.317 176.300 -0.083 0.000 0.984 15 D CA 0.494 54.412 54.000 -0.138 0.000 0.873 15 D CB -0.145 40.526 40.800 -0.215 0.000 0.935 15 D HN 0.258 nan 8.370 nan 0.000 0.521 23 W N 3.094 124.387 121.300 -0.011 0.000 2.499 23 W HA 0.501 5.162 4.660 0.000 0.000 0.320 23 W C -1.095 175.441 176.519 0.029 0.000 1.010 23 W CA -0.472 56.866 57.345 -0.012 0.000 1.267 23 W CB 1.238 30.684 29.460 -0.024 0.000 1.316 23 W HN 0.429 nan 8.180 nan 0.000 0.431 24 R N 6.290 126.533 120.500 -0.428 0.000 2.564 24 R HA 0.228 4.568 4.340 0.000 0.000 0.282 24 R C -2.369 173.648 176.300 -0.473 0.000 1.573 24 R CA -1.540 54.355 56.100 -0.340 0.000 1.588 24 R CB 1.432 31.627 30.300 -0.176 0.000 1.154 24 R HN 0.131 nan 8.270 nan 0.000 0.606 25 P HA 0.054 nan 4.420 nan 0.000 0.268 25 P C -0.432 176.782 177.300 -0.143 0.000 1.205 25 P CA -0.034 62.870 63.100 -0.328 0.000 0.771 25 P CB 1.403 33.018 31.700 -0.141 0.000 0.858 26 V N 3.784 123.641 119.914 -0.095 0.000 2.638 26 V HA 0.350 4.470 4.120 0.000 0.000 0.306 26 V C 0.062 176.159 176.094 0.004 0.000 1.052 26 V CA -0.711 61.561 62.300 -0.047 0.000 0.885 26 V CB 2.518 34.299 31.823 -0.070 0.000 0.999 26 V HN 0.270 nan 8.190 nan 0.000 0.424 27 V N 4.800 124.732 119.914 0.030 0.000 2.604 27 V HA 0.550 4.670 4.120 0.000 0.000 0.305 27 V C -0.489 175.623 176.094 0.030 0.000 1.043 27 V CA -0.644 61.699 62.300 0.073 0.000 0.888 27 V CB 2.406 34.319 31.823 0.149 0.000 0.995 27 V HN 0.603 nan 8.190 nan 0.000 0.429 28 V N 4.596 124.522 119.914 0.020 0.000 2.398 28 V HA 0.477 4.597 4.120 0.000 0.000 0.286 28 V C -0.064 175.961 176.094 -0.115 0.000 1.026 28 V CA -0.701 61.577 62.300 -0.037 0.000 0.868 28 V CB 1.561 33.370 31.823 -0.023 0.000 0.982 28 V HN 0.816 nan 8.190 nan 0.000 0.443 29 K N 5.703 125.980 120.400 -0.204 0.000 2.425 29 K HA 0.606 4.926 4.320 0.000 0.000 0.259 29 K C -1.205 175.230 176.600 -0.275 0.000 0.978 29 K CA -0.530 55.503 56.287 -0.424 0.000 0.883 29 K CB 1.121 33.294 32.500 -0.544 0.000 1.110 29 K HN 0.624 nan 8.250 nan 0.000 0.436 30 I N 4.019 124.442 120.570 -0.245 0.000 2.359 30 I HA 0.233 4.403 4.170 0.000 0.000 0.294 30 I C -0.271 175.760 176.117 -0.143 0.000 0.987 30 I CA -0.863 60.348 61.300 -0.149 0.000 1.225 30 I CB 1.370 39.310 38.000 -0.100 0.000 1.366 30 I HN 0.536 nan 8.210 nan 0.000 0.466 31 N N 4.236 122.873 118.700 -0.105 0.000 2.314 31 N HA 0.481 5.221 4.740 0.000 0.000 0.304 31 N C -0.557 174.920 175.510 -0.055 0.000 1.073 31 N CA -0.476 52.527 53.050 -0.078 0.000 0.822 31 N CB 2.324 40.770 38.487 -0.068 0.000 1.280 31 N HN 0.588 nan 8.380 nan 0.000 0.489 32 T N -2.935 111.594 114.554 -0.041 0.000 2.932 32 T HA 0.225 4.575 4.350 0.000 0.000 0.289 32 T C 0.806 175.493 174.700 -0.021 0.000 1.039 32 T CA -0.747 61.333 62.100 -0.033 0.000 1.024 32 T CB 1.389 70.237 68.868 -0.034 0.000 1.090 32 T HN 0.428 nan 8.240 nan 0.000 0.496 33 D N 0.229 120.619 120.400 -0.017 0.000 2.265 33 D HA -0.162 4.478 4.640 0.000 0.000 0.208 33 D C 1.107 177.404 176.300 -0.005 0.000 0.977 33 D CA 1.046 55.040 54.000 -0.010 0.000 0.871 33 D CB -0.296 40.499 40.800 -0.009 0.000 0.925 33 D HN 0.818 nan 8.370 nan 0.000 0.485 34 E N -0.488 119.709 120.200 -0.005 0.000 2.489 34 E HA 0.215 4.565 4.350 0.000 0.000 0.193 34 E C 1.140 177.744 176.600 0.006 0.000 1.057 34 E CA 0.299 56.701 56.400 0.003 0.000 0.866 34 E CB 0.065 29.767 29.700 0.004 0.000 0.916 34 E HN 0.497 nan 8.360 nan 0.000 0.500 35 G N 1.797 110.599 108.800 0.003 0.000 2.184 35 G HA2 -0.299 3.662 3.960 0.000 0.000 0.264 35 G HA3 -0.299 3.662 3.960 0.000 0.000 0.264 35 G C 0.277 175.187 174.900 0.017 0.000 0.975 35 G CA 0.042 45.148 45.100 0.010 0.000 0.642 35 G HN 0.243 nan 8.290 nan 0.000 0.536 36 I N 1.926 122.501 120.570 0.009 0.000 2.371 36 I HA 0.416 4.586 4.170 0.000 0.000 0.290 36 I C 0.357 176.474 176.117 -0.000 0.000 1.028 36 I CA -0.140 61.169 61.300 0.014 0.000 1.345 36 I CB 1.530 39.531 38.000 0.001 0.000 1.407 36 I HN 0.049 nan 8.210 nan 0.000 0.501 37 S N 3.939 119.654 115.700 0.024 0.000 2.472 37 S HA 0.671 5.141 4.470 0.000 0.000 0.303 37 S C 0.128 174.730 174.600 0.003 0.000 1.099 37 S CA -0.696 57.486 58.200 -0.030 0.000 1.077 37 S CB 1.819 64.987 63.200 -0.053 0.000 1.031 37 S HN 0.793 nan 8.310 nan 0.000 0.487 38 G N 1.462 110.208 108.800 -0.090 0.000 2.388 38 G HA2 0.691 4.651 3.960 0.000 0.000 0.330 38 G HA3 0.691 4.651 3.960 0.000 0.000 0.330 38 G C -1.268 173.550 174.900 -0.136 0.000 1.142 38 G CA -0.515 44.584 45.100 -0.002 0.000 0.908 38 G HN 0.521 nan 8.290 nan 0.000 0.473 39 F N 0.665 120.649 119.950 0.057 0.000 2.469 39 F HA 0.704 5.232 4.527 0.000 0.000 0.332 39 F C 0.790 176.637 175.800 0.079 0.000 1.103 39 F CA -0.264 57.776 58.000 0.067 0.000 0.979 39 F CB 2.828 41.877 39.000 0.083 0.000 1.137 39 F HN 0.693 nan 8.300 nan 0.000 0.463 40 G N 1.706 110.633 108.800 0.212 0.000 2.690 40 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 40 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 40 G C -2.204 172.784 174.900 0.146 0.000 1.403 40 G CA -0.637 44.562 45.100 0.165 0.000 0.864 40 G HN 0.537 nan 8.290 nan 0.000 0.480 41 E N -0.150 120.129 120.200 0.131 0.000 2.222 41 E HA 0.548 4.898 4.350 0.000 0.000 0.267 41 E C -1.078 175.568 176.600 0.077 0.000 0.884 41 E CA -0.669 55.794 56.400 0.106 0.000 0.764 41 E CB 2.465 32.241 29.700 0.127 0.000 1.169 41 E HN 0.229 nan 8.360 nan 0.000 0.413 42 V N 3.395 123.329 119.914 0.033 0.000 2.364 42 V HA 0.380 4.500 4.120 0.000 0.000 0.272 42 V C 0.672 176.755 176.094 -0.018 0.000 1.036 42 V CA -0.304 61.999 62.300 0.004 0.000 0.880 42 V CB 1.284 33.086 31.823 -0.035 0.000 0.991 42 V HN 0.807 nan 8.190 nan 0.000 0.460 43 G N 5.259 114.065 108.800 0.010 0.000 3.343 43 G HA2 0.486 4.446 3.960 0.000 0.000 0.279 43 G HA3 0.486 4.446 3.960 0.000 0.000 0.279 43 G C 0.002 174.841 174.900 -0.101 0.000 0.919 43 G CA -0.128 44.980 45.100 0.013 0.000 1.812 43 G HN 0.699 nan 8.290 nan 0.000 0.584 44 L N 1.198 122.299 121.223 -0.204 0.000 3.393 44 L HA 0.233 4.573 4.340 0.000 0.000 0.319 44 L C 1.884 178.501 176.870 -0.422 0.000 1.309 44 L CA -0.344 54.300 54.840 -0.326 0.000 0.962 44 L CB 0.930 42.859 42.059 -0.217 0.000 1.391 44 L HN 0.429 nan 8.230 nan 0.000 0.607 45 A N -0.090 122.438 122.820 -0.486 0.000 2.066 45 A HA 0.007 4.327 4.320 0.000 0.000 0.218 45 A C 0.729 178.072 177.584 -0.402 0.000 1.157 45 A CA 1.081 52.759 52.037 -0.598 0.000 0.670 45 A CB -0.303 18.052 19.000 -1.075 0.000 0.804 45 A HN 0.502 nan 8.150 nan 0.000 0.453 46 Y N -4.075 116.132 120.300 -0.154 0.000 2.753 46 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 46 Y C 0.922 176.847 175.900 0.041 0.000 1.147 46 Y CA -1.464 56.649 58.100 0.022 0.000 1.173 46 Y CB -0.029 38.521 38.460 0.150 0.000 1.361 46 Y HN 0.684 nan 8.280 nan 0.000 0.545 47 G N -0.179 108.765 108.800 0.241 0.000 2.692 47 G HA2 -0.149 3.811 3.960 0.000 0.000 0.248 47 G HA3 -0.149 3.811 3.960 0.000 0.000 0.248 47 G C -1.400 173.521 174.900 0.035 0.000 1.340 47 G CA -0.316 44.868 45.100 0.139 0.000 0.896 47 G HN 1.016 nan 8.290 nan 0.000 0.570 48 V N 0.901 120.829 119.914 0.022 0.000 2.370 48 V HA 0.699 4.819 4.120 0.000 0.000 0.283 48 V C 1.215 177.288 176.094 -0.036 0.000 1.023 48 V CA 1.242 63.541 62.300 -0.001 0.000 0.857 48 V CB 0.555 32.388 31.823 0.016 0.000 0.985 48 V HN 2.515 nan 8.190 nan 0.000 0.443 49 G N 3.523 112.290 108.800 -0.056 0.000 3.254 49 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 49 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 49 G C 0.968 175.814 174.900 -0.091 0.000 0.964 49 G CA 0.473 45.530 45.100 -0.073 0.000 0.823 49 G HN 0.967 nan 8.290 nan 0.000 0.579 50 A N 1.338 124.094 122.820 -0.105 0.000 1.948 50 A HA 0.051 4.371 4.320 0.000 0.000 0.220 50 A C 2.552 180.083 177.584 -0.089 0.000 1.177 50 A CA 2.881 54.849 52.037 -0.116 0.000 0.636 50 A CB -0.693 18.228 19.000 -0.132 0.000 0.815 50 A HN 0.932 nan 8.150 nan 0.000 0.449 51 S N -0.047 115.611 115.700 -0.070 0.000 2.399 51 S HA -0.022 4.448 4.470 0.000 0.000 0.231 51 S C 2.219 176.782 174.600 -0.062 0.000 1.022 51 S CA 1.130 59.296 58.200 -0.058 0.000 0.983 51 S CB -0.444 62.729 63.200 -0.045 0.000 0.803 51 S HN 0.830 nan 8.310 nan 0.000 0.480 52 A N 1.740 124.520 122.820 -0.067 0.000 1.898 52 A HA 0.154 4.474 4.320 0.000 0.000 0.216 52 A C 2.361 179.896 177.584 -0.082 0.000 1.181 52 A CA 1.527 53.521 52.037 -0.071 0.000 0.620 52 A CB -1.456 17.502 19.000 -0.071 0.000 0.819 52 A HN 0.503 nan 8.150 nan 0.000 0.442 53 G N 0.318 109.064 108.800 -0.090 0.000 2.476 53 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 53 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 53 G C 1.522 176.368 174.900 -0.089 0.000 1.164 53 G CA 1.255 46.297 45.100 -0.097 0.000 0.768 53 G HN 0.479 nan 8.290 nan 0.000 0.560 54 I N 1.177 121.701 120.570 -0.077 0.000 2.163 54 I HA -0.115 4.055 4.170 0.000 0.000 0.243 54 I C 3.079 179.157 176.117 -0.066 0.000 1.085 54 I CA 1.243 62.503 61.300 -0.066 0.000 1.347 54 I CB -0.447 37.519 38.000 -0.056 0.000 1.044 54 I HN 0.252 nan 8.210 nan 0.000 0.408 55 G N 0.017 108.778 108.800 -0.065 0.000 2.422 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 55 G C 1.619 176.475 174.900 -0.074 0.000 1.140 55 G CA 0.591 45.655 45.100 -0.060 0.000 0.775 55 G HN 0.184 nan 8.290 nan 0.000 0.545 56 M N 1.420 120.961 119.600 -0.098 0.000 2.099 56 M HA 0.231 4.711 4.480 0.000 0.000 0.262 56 M C 2.726 178.926 176.300 -0.165 0.000 1.067 56 M CA 1.634 56.846 55.300 -0.147 0.000 1.124 56 M CB -0.398 32.091 32.600 -0.186 0.000 1.353 56 M HN 0.207 nan 8.290 nan 0.000 0.410 57 A N -0.033 122.707 122.820 -0.133 0.000 1.908 57 A HA -0.247 4.073 4.320 0.000 0.000 0.218 57 A C 2.249 179.777 177.584 -0.093 0.000 1.181 57 A CA 2.186 54.155 52.037 -0.114 0.000 0.627 57 A CB -0.926 18.023 19.000 -0.084 0.000 0.818 57 A HN 0.620 nan 8.150 nan 0.000 0.445 58 K N -0.582 119.772 120.400 -0.077 0.000 2.026 58 K HA -0.216 4.104 4.320 0.000 0.000 0.208 58 K C 1.285 177.851 176.600 -0.056 0.000 1.048 58 K CA 1.814 58.066 56.287 -0.059 0.000 0.929 58 K CB -0.285 32.187 32.500 -0.048 0.000 0.713 58 K HN 0.344 nan 8.250 nan 0.000 0.439 59 D N 1.000 121.363 120.400 -0.061 0.000 2.117 59 D HA -0.125 4.515 4.640 0.000 0.000 0.198 59 D C 2.047 178.315 176.300 -0.054 0.000 0.982 59 D CA 0.943 54.917 54.000 -0.043 0.000 0.828 59 D CB -0.133 40.650 40.800 -0.029 0.000 0.967 59 D HN 0.227 nan 8.370 nan 0.000 0.464 60 L N 0.519 121.681 121.223 -0.102 0.000 2.093 60 L HA -0.130 4.210 4.340 0.000 0.000 0.208 60 L C 2.418 179.242 176.870 -0.076 0.000 1.085 60 L CA 0.777 55.550 54.840 -0.112 0.000 0.755 60 L CB -0.281 41.659 42.059 -0.198 0.000 0.904 60 L HN -0.065 nan 8.230 nan 0.000 0.435 61 S N 0.054 115.711 115.700 -0.071 0.000 2.400 61 S HA -0.207 4.263 4.470 0.000 0.000 0.232 61 S C 2.191 176.766 174.600 -0.042 0.000 1.025 61 S CA 1.181 59.348 58.200 -0.056 0.000 0.993 61 S CB -0.314 62.852 63.200 -0.056 0.000 0.808 61 S HN 0.516 nan 8.310 nan 0.000 0.478 62 A N 1.784 124.583 122.820 -0.036 0.000 1.978 62 A HA -0.075 4.245 4.320 0.000 0.000 0.220 62 A C 2.080 179.652 177.584 -0.020 0.000 1.170 62 A CA 1.491 53.514 52.037 -0.024 0.000 0.636 62 A CB -0.780 18.209 19.000 -0.017 0.000 0.810 62 A HN 0.717 nan 8.150 nan 0.000 0.448 63 I N -2.297 118.261 120.570 -0.021 0.000 3.578 63 I HA 0.136 4.306 4.170 0.000 0.000 0.295 63 I C 1.687 177.792 176.117 -0.019 0.000 1.280 63 I CA 0.857 62.148 61.300 -0.015 0.000 1.347 63 I CB -0.010 37.986 38.000 -0.006 0.000 1.051 63 I HN 0.396 nan 8.210 nan 0.000 0.460 64 I N -1.072 119.482 120.570 -0.027 0.000 4.070 64 I HA 0.288 4.458 4.170 0.000 0.000 0.328 64 I C 0.566 176.666 176.117 -0.028 0.000 1.298 64 I CA -0.329 60.954 61.300 -0.028 0.000 1.173 64 I CB 0.089 38.069 38.000 -0.034 0.000 1.051 64 I HN -0.149 nan 8.210 nan 0.000 0.409 65 I N 3.955 124.508 120.570 -0.028 0.000 2.826 65 I HA 0.054 4.224 4.170 0.000 0.000 0.295 65 I C 1.582 177.686 176.117 -0.021 0.000 1.213 65 I CA 1.658 62.943 61.300 -0.026 0.000 1.436 65 I CB -0.659 37.326 38.000 -0.024 0.000 1.348 65 I HN 0.655 nan 8.210 nan 0.000 0.570 66 G N 5.528 114.315 108.800 -0.022 0.000 2.241 66 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 66 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 66 G C 0.374 175.263 174.900 -0.017 0.000 0.998 66 G CA -0.153 44.937 45.100 -0.017 0.000 0.621 66 G HN 0.488 nan 8.290 nan 0.000 0.519 67 M N 1.051 120.638 119.600 -0.021 0.000 2.255 67 M HA 0.364 4.844 4.480 0.000 0.000 0.336 67 M C -0.006 176.278 176.300 -0.027 0.000 1.135 67 M CA -0.541 54.747 55.300 -0.021 0.000 1.145 67 M CB 0.699 33.286 32.600 -0.020 0.000 1.473 67 M HN 0.130 nan 8.290 nan 0.000 0.462 68 D N 3.503 123.887 120.400 -0.026 0.000 2.339 68 D HA 0.124 4.764 4.640 0.000 0.000 0.256 68 D C -1.687 174.581 176.300 -0.052 0.000 1.214 68 D CA -1.845 52.136 54.000 -0.033 0.000 0.877 68 D CB 1.006 41.792 40.800 -0.023 0.000 1.111 68 D HN 0.241 nan 8.370 nan 0.000 0.478 69 P HA -0.078 nan 4.420 nan 0.000 0.237 69 P C 1.349 178.557 177.300 -0.153 0.000 1.178 69 P CA 0.388 63.429 63.100 -0.099 0.000 0.766 69 P CB 0.177 31.818 31.700 -0.098 0.000 0.876 70 M N -0.697 118.819 119.600 -0.140 0.000 2.476 70 M HA -0.005 4.475 4.480 0.000 0.000 0.262 70 M C 0.367 176.564 176.300 -0.172 0.000 1.079 70 M CA 0.935 56.126 55.300 -0.182 0.000 1.104 70 M CB -1.342 31.205 32.600 -0.088 0.000 1.409 70 M HN -0.062 nan 8.290 nan 0.000 0.467 71 N N 2.328 120.960 118.700 -0.112 0.000 3.331 71 N HA 0.050 4.790 4.740 0.000 0.000 0.303 71 N C 0.827 176.292 175.510 -0.075 0.000 1.326 71 N CA -0.048 52.956 53.050 -0.075 0.000 1.207 71 N CB -0.391 38.077 38.487 -0.031 0.000 1.477 71 N HN 0.404 nan 8.380 nan 0.000 0.541 72 N N 0.610 119.220 118.700 -0.151 0.000 2.166 72 N HA -0.170 4.570 4.740 0.000 0.000 0.186 72 N C 0.828 176.373 175.510 0.059 0.000 1.019 72 N CA 0.956 53.952 53.050 -0.090 0.000 0.856 72 N CB 0.149 38.466 38.487 -0.282 0.000 0.993 72 N HN 0.248 nan 8.380 nan 0.000 0.426 73 E N 1.443 121.664 120.200 0.034 0.000 2.058 73 E HA -0.099 4.251 4.350 0.000 0.000 0.194 73 E C 2.103 178.782 176.600 0.131 0.000 0.997 73 E CA 1.392 57.848 56.400 0.093 0.000 0.801 73 E CB -0.404 29.329 29.700 0.054 0.000 0.746 73 E HN 0.556 nan 8.360 nan 0.000 0.450 74 A N 0.935 123.802 122.820 0.078 0.000 1.933 74 A HA -0.134 4.186 4.320 0.000 0.000 0.218 74 A C 2.289 179.923 177.584 0.083 0.000 1.175 74 A CA 1.046 53.126 52.037 0.073 0.000 0.628 74 A CB -0.539 18.483 19.000 0.038 0.000 0.814 74 A HN 0.152 nan 8.150 nan 0.000 0.444 75 I N -3.041 117.577 120.570 0.081 0.000 2.233 75 I HA -0.213 3.957 4.170 0.000 0.000 0.243 75 I C 2.346 178.516 176.117 0.089 0.000 1.093 75 I CA 1.109 62.444 61.300 0.059 0.000 1.380 75 I CB -0.316 37.703 38.000 0.031 0.000 1.067 75 I HN 0.624 nan 8.210 nan 0.000 0.413 76 W N 2.022 123.322 121.300 0.000 0.000 2.317 76 W HA -0.324 4.336 4.660 0.000 0.000 0.318 76 W C 2.623 179.125 176.519 -0.029 0.000 1.227 76 W CA 2.290 59.632 57.345 -0.005 0.000 1.269 76 W CB -0.024 29.446 29.460 0.016 0.000 1.155 76 W HN 0.088 nan 8.180 nan 0.000 0.484 77 E N 0.360 120.757 120.200 0.328 0.000 2.150 77 E HA -0.219 4.131 4.350 0.000 0.000 0.193 77 E C 2.078 178.700 176.600 0.037 0.000 0.985 77 E CA 1.608 58.137 56.400 0.215 0.000 0.814 77 E CB -0.330 29.495 29.700 0.208 0.000 0.752 77 E HN 0.189 nan 8.360 nan 0.000 0.466 78 K N -0.267 120.147 120.400 0.023 0.000 2.057 78 K HA -0.138 4.182 4.320 0.000 0.000 0.207 78 K C 2.027 178.598 176.600 -0.048 0.000 1.049 78 K CA 1.646 57.927 56.287 -0.010 0.000 0.931 78 K CB -0.081 32.419 32.500 0.001 0.000 0.714 78 K HN 0.222 nan 8.250 nan 0.000 0.440 79 M N 0.466 120.000 119.600 -0.110 0.000 2.175 79 M HA -0.159 4.321 4.480 0.000 0.000 0.264 79 M C 2.177 178.410 176.300 -0.111 0.000 1.063 79 M CA 0.881 56.110 55.300 -0.118 0.000 1.119 79 M CB -0.265 32.190 32.600 -0.243 0.000 1.377 79 M HN 0.175 nan 8.290 nan 0.000 0.415 80 L N 0.795 121.806 121.223 -0.353 0.000 1.989 80 L HA -0.184 4.156 4.340 0.000 0.000 0.211 80 L C 2.199 178.942 176.870 -0.212 0.000 1.071 80 L CA 2.012 56.619 54.840 -0.389 0.000 0.749 80 L CB -0.384 41.413 42.059 -0.438 0.000 0.890 80 L HN 0.086 nan 8.230 nan 0.000 0.431 81 K N -0.947 119.376 120.400 -0.128 0.000 2.334 81 K HA 0.148 4.468 4.320 0.000 0.000 0.195 81 K C 1.191 177.750 176.600 -0.068 0.000 1.045 81 K CA 0.358 56.585 56.287 -0.100 0.000 1.004 81 K CB 0.331 32.802 32.500 -0.049 0.000 0.837 81 K HN 0.249 nan 8.250 nan 0.000 0.510 82 K N 0.835 121.217 120.400 -0.031 0.000 2.414 82 K HA 0.123 4.443 4.320 0.000 0.000 0.204 82 K C 0.999 177.619 176.600 0.034 0.000 1.026 82 K CA 0.315 56.603 56.287 0.000 0.000 1.108 82 K CB 1.097 33.600 32.500 0.005 0.000 0.855 82 K HN 0.136 nan 8.250 nan 0.000 0.517 83 T N -3.143 111.443 114.554 0.053 0.000 3.010 83 T HA 0.141 4.491 4.350 0.000 0.000 0.257 83 T C 1.073 175.838 174.700 0.107 0.000 1.020 83 T CA -0.293 61.895 62.100 0.146 0.000 0.938 83 T CB -0.236 68.837 68.868 0.342 0.000 1.049 83 T HN 0.126 nan 8.240 nan 0.000 0.522 84 F N 0.509 120.323 119.950 -0.226 0.000 2.551 84 F HA -0.371 4.156 4.527 0.000 0.000 0.704 84 F C 0.714 176.209 175.800 -0.508 0.000 0.486 84 F CA 1.850 59.560 58.000 -0.482 0.000 0.741 84 F CB -1.389 37.149 39.000 -0.769 0.000 1.617 84 F HN 0.299 nan 8.300 nan 0.000 0.268 85 W N 0.721 122.038 121.300 0.029 0.000 2.519 85 W HA 0.212 4.872 4.660 0.000 0.000 0.266 85 W C 2.367 178.480 176.519 -0.676 0.000 1.253 85 W CA 0.831 58.070 57.345 -0.177 0.000 1.274 85 W CB -1.064 28.426 29.460 0.050 0.000 1.114 85 W HN 0.413 nan 8.180 nan 0.000 0.596 86 G N 0.746 109.101 108.800 -0.741 0.000 2.505 86 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 86 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 86 G C 1.361 176.019 174.900 -0.403 0.000 1.145 86 G CA 0.974 45.496 45.100 -0.963 0.000 0.761 86 G HN 0.328 nan 8.290 nan 0.000 0.571 87 Q N -0.051 119.534 119.800 -0.359 0.000 2.472 87 Q HA 0.088 4.428 4.340 0.000 0.000 0.208 87 Q C 2.503 178.358 176.000 -0.240 0.000 0.958 87 Q CA 0.461 56.084 55.803 -0.300 0.000 0.932 87 Q CB 0.119 28.645 28.738 -0.355 0.000 1.007 87 Q HN 0.474 nan 8.270 nan 0.000 0.508 88 G N -0.110 108.565 108.800 -0.208 0.000 2.838 88 G HA2 0.337 4.297 3.960 0.000 0.000 0.210 88 G HA3 0.337 4.297 3.960 0.000 0.000 0.210 88 G C 0.592 175.414 174.900 -0.129 0.000 1.153 88 G CA 0.267 45.299 45.100 -0.113 0.000 0.778 88 G HN 0.460 nan 8.290 nan 0.000 0.539 89 G N -1.473 107.205 108.800 -0.202 0.000 2.829 89 G HA2 0.472 4.432 3.960 0.000 0.000 0.628 89 G HA3 0.472 4.432 3.960 0.000 0.000 0.628 89 G C 0.159 174.881 174.900 -0.297 0.000 1.412 89 G CA -0.144 44.736 45.100 -0.367 0.000 0.864 89 G HN 2.017 nan 8.290 nan 0.000 0.544 90 G N -2.201 106.361 108.800 -0.397 0.000 2.345 90 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 90 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 90 G C 0.945 175.557 174.900 -0.480 0.000 1.476 90 G CA 0.814 45.769 45.100 -0.242 0.000 0.978 90 G HN 2.157 nan 8.290 nan 0.000 0.656 91 G N -0.394 108.089 108.800 -0.528 0.000 2.402 91 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 91 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 91 G C 1.716 176.371 174.900 -0.408 0.000 1.162 91 G CA 1.710 46.287 45.100 -0.872 0.000 0.777 91 G HN 0.582 nan 8.290 nan 0.000 0.539 92 I N 0.193 120.646 120.570 -0.195 0.000 2.142 92 I HA -0.057 4.113 4.170 0.000 0.000 0.240 92 I C 2.430 178.510 176.117 -0.061 0.000 1.078 92 I CA 0.727 61.960 61.300 -0.111 0.000 1.343 92 I CB -1.424 36.533 38.000 -0.071 0.000 1.046 92 I HN 0.158 nan 8.210 nan 0.000 0.405 93 F N 1.534 121.410 119.950 -0.123 0.000 2.065 93 F HA -0.316 4.211 4.527 0.000 0.000 0.298 93 F C 3.080 178.895 175.800 0.025 0.000 1.112 93 F CA 2.314 60.297 58.000 -0.030 0.000 1.212 93 F CB -0.206 38.808 39.000 0.024 0.000 0.975 93 F HN 0.032 nan 8.300 nan 0.000 0.476 94 S N -0.209 115.630 115.700 0.232 0.000 2.368 94 S HA -0.182 4.288 4.470 0.000 0.000 0.225 94 S C 2.225 176.925 174.600 0.167 0.000 1.030 94 S CA 1.149 59.545 58.200 0.327 0.000 0.999 94 S CB -0.731 62.466 63.200 -0.005 0.000 0.844 94 S HN 0.478 nan 8.310 nan 0.000 0.459 95 A N 1.281 124.093 122.820 -0.013 0.000 1.902 95 A HA 0.173 4.493 4.320 0.000 0.000 0.217 95 A C 2.456 180.040 177.584 0.000 0.000 1.181 95 A CA 1.898 53.935 52.037 0.001 0.000 0.623 95 A CB -1.345 17.616 19.000 -0.064 0.000 0.818 95 A HN 0.760 nan 8.150 nan 0.000 0.443 96 A N -0.673 122.108 122.820 -0.064 0.000 1.873 96 A HA -0.102 4.219 4.320 0.000 0.000 0.215 96 A C 2.255 179.786 177.584 -0.089 0.000 1.186 96 A CA 1.730 53.703 52.037 -0.106 0.000 0.616 96 A CB -0.552 18.327 19.000 -0.201 0.000 0.823 96 A HN 0.506 nan 8.150 nan 0.000 0.442 97 M N -0.007 119.533 119.600 -0.100 0.000 2.106 97 M HA -0.182 4.298 4.480 0.000 0.000 0.259 97 M C 2.389 178.738 176.300 0.082 0.000 1.068 97 M CA 1.891 57.153 55.300 -0.064 0.000 1.100 97 M CB -0.393 32.162 32.600 -0.075 0.000 1.351 97 M HN 0.478 nan 8.290 nan 0.000 0.404 98 S N 0.152 115.950 115.700 0.162 0.000 2.368 98 S HA -0.085 4.385 4.470 0.000 0.000 0.225 98 S C 1.962 176.658 174.600 0.161 0.000 1.030 98 S CA 1.386 59.718 58.200 0.221 0.000 0.999 98 S CB -0.805 62.534 63.200 0.232 0.000 0.844 98 S HN 0.694 nan 8.310 nan 0.000 0.459 99 G N 1.462 110.322 108.800 0.099 0.000 2.408 99 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 99 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 99 G C 1.360 176.304 174.900 0.074 0.000 1.150 99 G CA 0.516 45.664 45.100 0.081 0.000 0.776 99 G HN 0.461 nan 8.290 nan 0.000 0.542 100 I N 0.691 121.289 120.570 0.048 0.000 2.179 100 I HA -0.146 4.024 4.170 0.000 0.000 0.242 100 I C 2.428 178.602 176.117 0.096 0.000 1.088 100 I CA 1.641 62.963 61.300 0.036 0.000 1.357 100 I CB -0.173 37.821 38.000 -0.010 0.000 1.051 100 I HN 0.166 nan 8.210 nan 0.000 0.409 101 D N 1.013 121.512 120.400 0.165 0.000 2.104 101 D HA -0.191 4.449 4.640 0.000 0.000 0.194 101 D C 2.164 178.667 176.300 0.338 0.000 0.994 101 D CA 1.429 55.599 54.000 0.283 0.000 0.830 101 D CB -0.020 41.023 40.800 0.405 0.000 0.959 101 D HN 0.279 nan 8.370 nan 0.000 0.452 102 I N 0.387 121.110 120.570 0.255 0.000 2.226 102 I HA -0.251 3.919 4.170 0.000 0.000 0.245 102 I C 2.419 178.668 176.117 0.220 0.000 1.100 102 I CA 1.067 62.505 61.300 0.230 0.000 1.374 102 I CB -0.307 37.791 38.000 0.165 0.000 1.057 102 I HN 0.077 nan 8.210 nan 0.000 0.413 103 A N 0.692 123.604 122.820 0.153 0.000 1.969 103 A HA -0.112 4.208 4.320 0.000 0.000 0.218 103 A C 2.282 179.903 177.584 0.062 0.000 1.169 103 A CA 1.191 53.284 52.037 0.094 0.000 0.635 103 A CB -0.660 18.352 19.000 0.021 0.000 0.810 103 A HN 0.388 nan 8.150 nan 0.000 0.445 104 L N -2.779 118.485 121.223 0.068 0.000 2.056 104 L HA -0.182 4.158 4.340 0.000 0.000 0.207 104 L C 2.509 179.309 176.870 -0.118 0.000 1.078 104 L CA 1.129 55.944 54.840 -0.041 0.000 0.749 104 L CB -0.487 41.537 42.059 -0.059 0.000 0.901 104 L HN 0.583 nan 8.230 nan 0.000 0.433 105 W N 0.450 121.709 121.300 -0.069 0.000 2.402 105 W HA -0.167 4.493 4.660 0.000 0.000 0.286 105 W C 2.332 178.768 176.519 -0.139 0.000 1.221 105 W CA 1.103 58.377 57.345 -0.119 0.000 1.257 105 W CB -0.292 29.119 29.460 -0.082 0.000 1.120 105 W HN 0.195 nan 8.180 nan 0.000 0.551 106 D N 0.356 120.837 120.400 0.136 0.000 2.084 106 D HA -0.190 4.450 4.640 0.000 0.000 0.194 106 D C 1.953 178.251 176.300 -0.003 0.000 0.990 106 D CA 1.611 55.659 54.000 0.080 0.000 0.826 106 D CB -0.366 40.522 40.800 0.147 0.000 0.971 106 D HN 0.072 nan 8.370 nan 0.000 0.453 107 I N 0.335 120.879 120.570 -0.044 0.000 2.151 107 I HA -0.280 3.890 4.170 0.000 0.000 0.243 107 I C 2.545 178.521 176.117 -0.235 0.000 1.080 107 I CA 1.208 62.443 61.300 -0.108 0.000 1.339 107 I CB -0.277 37.652 38.000 -0.119 0.000 1.039 107 I HN 0.049 nan 8.210 nan 0.000 0.409 108 K N 0.842 121.022 120.400 -0.367 0.000 2.044 108 K HA -0.206 4.114 4.320 0.000 0.000 0.210 108 K C 2.104 178.275 176.600 -0.715 0.000 1.049 108 K CA 1.852 57.703 56.287 -0.726 0.000 0.927 108 K CB -0.442 31.551 32.500 -0.845 0.000 0.713 108 K HN 0.439 nan 8.250 nan 0.000 0.443 109 G N 0.958 109.558 108.800 -0.334 0.000 2.402 109 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 109 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 109 G C 1.280 176.133 174.900 -0.079 0.000 1.162 109 G CA 0.706 45.711 45.100 -0.158 0.000 0.777 109 G HN 0.289 nan 8.290 nan 0.000 0.539 110 K N 0.647 121.004 120.400 -0.072 0.000 2.057 110 K HA 0.017 4.337 4.320 0.000 0.000 0.207 110 K C 2.919 179.515 176.600 -0.007 0.000 1.049 110 K CA 1.011 57.291 56.287 -0.013 0.000 0.931 110 K CB -0.237 32.269 32.500 0.010 0.000 0.714 110 K HN 0.259 nan 8.250 nan 0.000 0.440 111 A N 0.656 123.424 122.820 -0.087 0.000 1.940 111 A HA -0.165 4.155 4.320 0.000 0.000 0.219 111 A C 1.335 179.036 177.584 0.194 0.000 1.176 111 A CA 1.298 53.322 52.037 -0.020 0.000 0.631 111 A CB -0.546 18.360 19.000 -0.158 0.000 0.814 111 A HN 0.411 nan 8.150 nan 0.000 0.446 112 W N -1.611 119.681 121.300 -0.013 0.000 3.114 112 W HA 0.397 5.057 4.660 0.000 0.000 0.279 112 W C 1.461 177.972 176.519 -0.013 0.000 1.277 112 W CA 0.047 57.382 57.345 -0.017 0.000 1.630 112 W CB -0.982 28.463 29.460 -0.025 0.000 1.087 112 W HN 0.627 nan 8.180 nan 0.000 0.637 113 G N 1.212 110.123 108.800 0.186 0.000 2.225 113 G HA2 -0.175 3.785 3.960 0.000 0.000 0.264 113 G HA3 -0.175 3.785 3.960 0.000 0.000 0.264 113 G C -0.547 174.407 174.900 0.090 0.000 1.060 113 G CA 0.224 45.389 45.100 0.109 0.000 0.833 113 G HN 0.033 nan 8.290 nan 0.000 0.498 114 V N 1.313 121.282 119.914 0.092 0.000 2.638 114 V HA 0.596 4.716 4.120 0.000 0.000 0.306 114 V C -1.817 174.258 176.094 -0.032 0.000 1.052 114 V CA -1.691 60.638 62.300 0.048 0.000 0.885 114 V CB 2.590 34.495 31.823 0.138 0.000 0.999 114 V HN 0.184 nan 8.190 nan 0.000 0.424 115 P HA 0.092 nan 4.420 nan 0.000 0.272 115 P C 0.802 177.929 177.300 -0.288 0.000 1.223 115 P CA -0.205 62.800 63.100 -0.159 0.000 0.784 115 P CB 1.284 32.925 31.700 -0.099 0.000 0.923 116 L N 4.214 125.181 121.223 -0.426 0.000 2.013 116 L HA -0.255 4.085 4.340 0.000 0.000 0.212 116 L C 2.658 179.419 176.870 -0.183 0.000 1.073 116 L CA 2.073 56.677 54.840 -0.393 0.000 0.753 116 L CB -1.963 39.688 42.059 -0.679 0.000 0.890 116 L HN 0.470 nan 8.230 nan 0.000 0.432 117 Y N -0.739 119.601 120.300 0.066 0.000 2.193 117 Y HA -0.245 4.305 4.550 0.000 0.000 0.285 117 Y C 2.284 178.216 175.900 0.054 0.000 1.166 117 Y CA 1.842 60.004 58.100 0.103 0.000 1.181 117 Y CB -1.146 37.399 38.460 0.142 0.000 0.976 117 Y HN 0.143 nan 8.280 nan 0.000 0.520 118 K N 0.157 120.238 120.400 -0.531 0.000 2.097 118 K HA -0.061 4.259 4.320 0.000 0.000 0.205 118 K C 2.007 178.588 176.600 -0.031 0.000 1.050 118 K CA 1.798 57.923 56.287 -0.271 0.000 0.938 118 K CB -0.204 32.074 32.500 -0.371 0.000 0.718 118 K HN 0.444 nan 8.250 nan 0.000 0.442 119 M N 0.406 120.019 119.600 0.022 0.000 2.476 119 M HA -0.071 4.409 4.480 0.000 0.000 0.262 119 M C 1.307 177.728 176.300 0.202 0.000 1.079 119 M CA 1.109 56.535 55.300 0.211 0.000 1.104 119 M CB 0.079 32.891 32.600 0.353 0.000 1.409 119 M HN 0.091 nan 8.290 nan 0.000 0.467 120 L N -0.639 120.622 121.223 0.063 0.000 2.628 120 L HA 0.258 4.598 4.340 0.000 0.000 0.229 120 L C 1.079 177.972 176.870 0.037 0.000 1.137 120 L CA 0.069 54.909 54.840 0.001 0.000 0.909 120 L CB 0.079 42.080 42.059 -0.097 0.000 1.137 120 L HN 0.560 nan 8.230 nan 0.000 0.470 121 G N -0.948 107.892 108.800 0.066 0.000 2.192 121 G HA2 0.040 4.000 3.960 0.000 0.000 0.193 121 G HA3 0.040 4.000 3.960 0.000 0.000 0.193 121 G C 0.473 175.420 174.900 0.079 0.000 0.999 121 G CA -0.308 44.829 45.100 0.062 0.000 0.659 121 G HN 0.743 nan 8.290 nan 0.000 0.503 122 G N -0.577 108.301 108.800 0.130 0.000 2.396 122 G HA2 0.268 4.228 3.960 0.000 0.000 0.254 122 G HA3 0.268 4.228 3.960 0.000 0.000 0.254 122 G C -0.451 174.619 174.900 0.284 0.000 1.248 122 G CA 0.226 45.444 45.100 0.197 0.000 1.033 122 G HN 1.010 nan 8.290 nan 0.000 0.502 123 K N 0.428 120.957 120.400 0.215 0.000 2.296 123 K HA 0.600 4.920 4.320 0.000 0.000 0.257 123 K C 0.921 177.521 176.600 -0.001 0.000 1.088 123 K CA 0.157 56.471 56.287 0.045 0.000 0.980 123 K CB 0.125 32.614 32.500 -0.018 0.000 1.430 123 K HN 0.347 nan 8.250 nan 0.000 0.441 124 S N 3.435 119.124 115.700 -0.018 0.000 2.562 124 S HA 0.017 4.487 4.470 0.000 0.000 0.221 124 S C 0.027 174.612 174.600 -0.025 0.000 0.975 124 S CA 0.092 58.285 58.200 -0.013 0.000 0.918 124 S CB -0.110 63.086 63.200 -0.008 0.000 0.772 124 S HN 0.706 nan 8.310 nan 0.000 0.531 125 R N -0.428 120.030 120.500 -0.069 0.000 2.663 125 R HA 0.415 4.755 4.340 0.000 0.000 0.267 125 R C -0.851 175.382 176.300 -0.111 0.000 1.038 125 R CA -0.729 55.334 56.100 -0.062 0.000 0.886 125 R CB 0.751 31.033 30.300 -0.031 0.000 1.249 125 R HN -0.225 nan 8.270 nan 0.000 0.463 126 E N 1.102 121.255 120.200 -0.077 0.000 2.250 126 E HA 0.148 4.498 4.350 0.000 0.000 0.192 126 E C -0.308 176.233 176.600 -0.099 0.000 0.986 126 E CA 0.914 57.259 56.400 -0.092 0.000 0.849 126 E CB 0.421 30.090 29.700 -0.053 0.000 0.797 126 E HN 0.396 nan 8.360 nan 0.000 0.482 127 K N 0.413 120.772 120.400 -0.069 0.000 2.482 127 K HA 0.451 4.771 4.320 0.000 0.000 0.257 127 K C -0.710 175.871 176.600 -0.032 0.000 0.969 127 K CA -0.773 55.484 56.287 -0.051 0.000 0.842 127 K CB 2.315 34.806 32.500 -0.016 0.000 1.359 127 K HN -0.170 nan 8.250 nan 0.000 0.441 128 I N 2.627 123.188 120.570 -0.015 0.000 2.390 128 I HA 0.260 4.430 4.170 0.000 0.000 0.283 128 I C 0.268 176.506 176.117 0.202 0.000 1.016 128 I CA -0.538 60.782 61.300 0.033 0.000 1.151 128 I CB 1.063 38.987 38.000 -0.127 0.000 1.293 128 I HN 0.534 nan 8.210 nan 0.000 0.458 129 R N 4.239 124.935 120.500 0.327 0.000 2.570 129 R HA 0.274 4.614 4.340 0.000 0.000 0.277 129 R C -0.586 175.930 176.300 0.360 0.000 1.039 129 R CA 0.474 56.743 56.100 0.282 0.000 1.065 129 R CB 0.628 31.072 30.300 0.240 0.000 0.964 129 R HN 0.588 nan 8.270 nan 0.000 0.428 130 T N 4.569 119.300 114.554 0.295 0.000 2.893 130 T HA 0.355 4.705 4.350 0.000 0.000 0.291 130 T C -1.293 173.577 174.700 0.283 0.000 1.028 130 T CA -0.543 61.753 62.100 0.328 0.000 0.995 130 T CB 0.963 70.050 68.868 0.364 0.000 1.051 130 T HN 0.526 nan 8.240 nan 0.000 0.470 131 Y N 0.158 120.526 120.300 0.113 0.000 2.487 131 Y HA 0.823 5.373 4.550 0.000 0.000 0.337 131 Y C -0.165 175.540 175.900 -0.325 0.000 1.076 131 Y CA -1.899 56.147 58.100 -0.089 0.000 1.115 131 Y CB 0.712 39.094 38.460 -0.131 0.000 1.235 131 Y HN 0.696 nan 8.280 nan 0.000 0.468 132 A N 2.695 125.229 122.820 -0.477 0.000 2.396 132 A HA 0.423 4.743 4.320 0.000 0.000 0.279 132 A C 0.144 177.482 177.584 -0.409 0.000 1.165 132 A CA -0.167 51.270 52.037 -1.001 0.000 0.824 132 A CB -0.413 17.475 19.000 -1.853 0.000 1.100 132 A HN 0.757 nan 8.150 nan 0.000 0.516 133 S N 2.068 117.626 115.700 -0.237 0.000 2.565 133 S HA 0.451 4.921 4.470 0.000 0.000 0.290 133 S C -0.243 174.370 174.600 0.021 0.000 1.150 133 S CA -0.309 57.862 58.200 -0.048 0.000 1.058 133 S CB 0.305 63.283 63.200 -0.370 0.000 1.032 133 S HN 0.781 nan 8.310 nan 0.000 0.510 134 Q N 2.183 122.011 119.800 0.047 0.000 2.459 134 Q HA -0.143 4.197 4.340 0.000 0.000 0.314 134 Q C 0.154 176.163 176.000 0.016 0.000 1.432 134 Q CA 0.183 56.023 55.803 0.062 0.000 0.823 134 Q CB -2.057 26.812 28.738 0.218 0.000 1.124 134 Q HN 0.678 nan 8.270 nan 0.000 0.392 135 L N 1.075 122.290 121.223 -0.013 0.000 2.465 135 L HA -0.140 4.200 4.340 0.000 0.000 0.224 135 L C 2.641 179.430 176.870 -0.134 0.000 1.145 135 L CA 2.095 56.927 54.840 -0.013 0.000 0.834 135 L CB -0.230 41.808 42.059 -0.036 0.000 0.944 135 L HN 0.487 nan 8.230 nan 0.000 0.451 136 Q N -1.671 117.995 119.800 -0.223 0.000 2.439 136 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 136 Q C 0.739 176.513 176.000 -0.377 0.000 0.978 136 Q CA 1.369 56.957 55.803 -0.359 0.000 0.897 136 Q CB -0.385 28.245 28.738 -0.180 0.000 0.956 136 Q HN 0.391 nan 8.270 nan 0.000 0.483 137 F N 0.782 120.688 119.950 -0.073 0.000 2.668 137 F HA 0.525 5.052 4.527 0.000 0.000 0.301 137 F C 1.219 176.986 175.800 -0.054 0.000 1.106 137 F CA -0.116 57.827 58.000 -0.095 0.000 1.289 137 F CB 0.387 39.318 39.000 -0.116 0.000 1.006 137 F HN 0.203 nan 8.300 nan 0.000 0.535 138 G N -0.158 108.695 108.800 0.088 0.000 2.746 138 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 138 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 138 G C -1.197 173.846 174.900 0.238 0.000 1.350 138 G CA -0.747 44.408 45.100 0.091 0.000 0.837 138 G HN 0.268 nan 8.290 nan 0.000 0.564 139 W N 0.295 121.574 121.300 -0.034 0.000 3.118 139 W HA 0.572 5.232 4.660 0.000 0.000 0.328 139 W C 0.534 177.048 176.519 -0.010 0.000 1.239 139 W CA 0.775 58.105 57.345 -0.025 0.000 1.176 139 W CB 1.766 31.204 29.460 -0.038 0.000 1.433 139 W HN 2.555 nan 8.180 nan 0.000 0.562 140 G N 2.488 111.091 108.800 -0.329 0.000 2.663 140 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 140 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 140 G C -1.005 173.787 174.900 -0.181 0.000 1.288 140 G CA -0.319 44.693 45.100 -0.147 0.000 0.836 140 G HN 0.749 nan 8.290 nan 0.000 0.584 141 D N -0.712 119.621 120.400 -0.111 0.000 2.339 141 D HA 0.506 5.146 4.640 0.000 0.000 0.245 141 D C 1.424 177.687 176.300 -0.061 0.000 1.115 141 D CA 0.731 54.674 54.000 -0.094 0.000 0.917 141 D CB 1.155 41.914 40.800 -0.068 0.000 1.192 141 D HN 2.152 nan 8.370 nan 0.000 0.428 142 G N 0.965 109.730 108.800 -0.057 0.000 2.155 142 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 142 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 142 G C 0.712 175.589 174.900 -0.037 0.000 0.983 142 G CA 0.558 45.634 45.100 -0.039 0.000 0.676 142 G HN 1.125 nan 8.290 nan 0.000 0.528 143 S N -0.793 114.874 115.700 -0.054 0.000 2.583 143 S HA 0.353 4.823 4.470 0.000 0.000 0.239 143 S C 1.070 175.640 174.600 -0.050 0.000 0.966 143 S CA 0.732 58.907 58.200 -0.042 0.000 0.973 143 S CB 0.409 63.586 63.200 -0.038 0.000 0.794 143 S HN 0.172 nan 8.310 nan 0.000 0.463 144 D N 2.869 123.236 120.400 -0.055 0.000 2.219 144 D HA -0.032 4.608 4.640 0.000 0.000 0.205 144 D C 1.314 177.564 176.300 -0.083 0.000 0.970 144 D CA 1.012 54.974 54.000 -0.065 0.000 0.851 144 D CB 0.110 40.886 40.800 -0.040 0.000 0.943 144 D HN 0.644 nan 8.370 nan 0.000 0.488 145 K N 0.824 121.183 120.400 -0.070 0.000 3.206 145 K HA 0.189 4.509 4.320 0.000 0.000 0.180 145 K C -1.205 175.367 176.600 -0.047 0.000 1.088 145 K CA -0.513 55.718 56.287 -0.094 0.000 0.872 145 K CB 0.311 32.747 32.500 -0.106 0.000 0.976 145 K HN -0.256 nan 8.250 nan 0.000 0.564 146 D N 2.293 122.685 120.400 -0.013 0.000 2.424 146 D HA 0.102 4.742 4.640 0.000 0.000 0.244 146 D C 0.072 176.422 176.300 0.083 0.000 1.134 146 D CA 0.479 54.495 54.000 0.026 0.000 0.881 146 D CB 0.708 41.523 40.800 0.024 0.000 1.191 146 D HN 0.289 nan 8.370 nan 0.000 0.445 147 M N 3.060 122.710 119.600 0.084 0.000 2.016 147 M HA 0.245 4.725 4.480 0.000 0.000 0.315 147 M C -0.800 175.559 176.300 0.100 0.000 0.930 147 M CA -0.457 54.934 55.300 0.151 0.000 0.899 147 M CB 0.441 33.134 32.600 0.154 0.000 1.401 147 M HN 0.143 nan 8.290 nan 0.000 0.386 148 L N 2.660 123.887 121.223 0.007 0.000 2.380 148 L HA 0.316 4.657 4.340 0.000 0.000 0.273 148 L C 1.465 178.418 176.870 0.140 0.000 1.138 148 L CA -0.034 54.743 54.840 -0.105 0.000 0.832 148 L CB 0.724 42.440 42.059 -0.571 0.000 1.124 148 L HN 0.724 nan 8.230 nan 0.000 0.454 149 T N -2.397 112.292 114.554 0.225 0.000 3.019 149 T HA 0.169 4.519 4.350 0.000 0.000 0.247 149 T C 0.532 175.415 174.700 0.304 0.000 0.992 149 T CA -0.344 61.930 62.100 0.290 0.000 1.036 149 T CB 0.439 69.399 68.868 0.155 0.000 1.063 149 T HN 0.388 nan 8.240 nan 0.000 0.476 150 E N 2.310 122.668 120.200 0.264 0.000 2.216 150 E HA 0.332 4.682 4.350 0.000 0.000 0.279 150 E C -2.068 174.685 176.600 0.256 0.000 0.997 150 E CA -2.717 53.794 56.400 0.184 0.000 0.817 150 E CB 1.637 31.406 29.700 0.116 0.000 1.096 150 E HN 0.008 nan 8.360 nan 0.000 0.393 151 P HA -0.276 nan 4.420 nan 0.000 0.217 151 P C 1.282 178.668 177.300 0.144 0.000 1.158 151 P CA 1.831 64.983 63.100 0.088 0.000 0.887 151 P CB 0.367 32.072 31.700 0.008 0.000 0.792 152 E N -0.126 120.138 120.200 0.107 0.000 2.118 152 E HA -0.244 4.106 4.350 0.000 0.000 0.195 152 E C 2.004 178.661 176.600 0.095 0.000 0.992 152 E CA 1.537 57.987 56.400 0.083 0.000 0.804 152 E CB -0.743 28.991 29.700 0.058 0.000 0.741 152 E HN 0.293 nan 8.360 nan 0.000 0.458 153 Q N -1.094 118.778 119.800 0.120 0.000 2.123 153 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 153 Q C 1.905 177.914 176.000 0.015 0.000 0.966 153 Q CA 1.450 57.286 55.803 0.054 0.000 0.845 153 Q CB -0.205 28.548 28.738 0.025 0.000 0.907 153 Q HN 0.459 nan 8.270 nan 0.000 0.439 154 Y N 0.507 120.819 120.300 0.019 0.000 2.114 154 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 154 Y C 2.536 178.432 175.900 -0.007 0.000 1.143 154 Y CA 1.107 59.211 58.100 0.007 0.000 1.135 154 Y CB -0.457 38.002 38.460 -0.002 0.000 0.980 154 Y HN 0.151 nan 8.280 nan 0.000 0.499 155 A N -0.293 122.613 122.820 0.143 0.000 1.917 155 A HA -0.330 3.990 4.320 0.000 0.000 0.219 155 A C 2.104 179.712 177.584 0.039 0.000 1.182 155 A CA 2.207 54.281 52.037 0.062 0.000 0.633 155 A CB -0.767 18.258 19.000 0.042 0.000 0.819 155 A HN 0.430 nan 8.150 nan 0.000 0.448 156 Q N -0.428 119.398 119.800 0.042 0.000 2.123 156 Q HA 0.067 4.407 4.340 0.000 0.000 0.199 156 Q C 2.089 178.113 176.000 0.040 0.000 0.966 156 Q CA 1.909 57.733 55.803 0.035 0.000 0.845 156 Q CB -0.710 28.048 28.738 0.034 0.000 0.907 156 Q HN 0.558 nan 8.270 nan 0.000 0.439 157 A N 0.234 123.072 122.820 0.030 0.000 1.902 157 A HA -0.059 4.261 4.320 0.000 0.000 0.217 157 A C 2.260 179.860 177.584 0.026 0.000 1.181 157 A CA 1.946 54.015 52.037 0.053 0.000 0.623 157 A CB -1.065 17.940 19.000 0.008 0.000 0.818 157 A HN 0.468 nan 8.150 nan 0.000 0.443 158 A N -0.367 122.445 122.820 -0.014 0.000 1.898 158 A HA -0.010 4.310 4.320 0.000 0.000 0.216 158 A C 2.166 179.722 177.584 -0.047 0.000 1.181 158 A CA 1.411 53.408 52.037 -0.066 0.000 0.620 158 A CB -0.577 18.393 19.000 -0.050 0.000 0.819 158 A HN 0.464 nan 8.150 nan 0.000 0.442 159 L N -0.578 120.642 121.223 -0.006 0.000 2.083 159 L HA -0.172 4.168 4.340 0.000 0.000 0.209 159 L C 2.779 179.672 176.870 0.038 0.000 1.083 159 L CA 1.764 56.610 54.840 0.009 0.000 0.752 159 L CB -0.793 41.276 42.059 0.016 0.000 0.899 159 L HN 0.375 nan 8.230 nan 0.000 0.433 160 T N -0.223 114.375 114.554 0.074 0.000 2.746 160 T HA -0.180 4.170 4.350 0.000 0.000 0.267 160 T C 1.988 176.811 174.700 0.205 0.000 1.039 160 T CA 1.309 63.499 62.100 0.150 0.000 1.142 160 T CB -0.237 68.759 68.868 0.213 0.000 0.866 160 T HN 0.459 nan 8.240 nan 0.000 0.444 161 A N 0.990 123.854 122.820 0.073 0.000 1.902 161 A HA -0.034 4.286 4.320 0.000 0.000 0.217 161 A C 2.600 180.245 177.584 0.102 0.000 1.181 161 A CA 1.285 53.259 52.037 -0.105 0.000 0.623 161 A CB -1.040 17.553 19.000 -0.679 0.000 0.818 161 A HN 0.343 nan 8.150 nan 0.000 0.443 162 V N 1.087 121.012 119.914 0.019 0.000 2.332 162 V HA -0.267 3.853 4.120 0.000 0.000 0.248 162 V C 3.013 179.120 176.094 0.022 0.000 1.055 162 V CA 2.444 64.752 62.300 0.014 0.000 1.038 162 V CB -0.980 30.833 31.823 -0.017 0.000 0.651 162 V HN 0.837 nan 8.190 nan 0.000 0.450 163 S N 0.135 115.861 115.700 0.045 0.000 2.419 163 S HA -0.236 4.234 4.470 0.000 0.000 0.235 163 S C 1.599 176.224 174.600 0.040 0.000 1.019 163 S CA 1.694 59.917 58.200 0.039 0.000 0.982 163 S CB -0.518 62.713 63.200 0.052 0.000 0.789 163 S HN 0.767 nan 8.310 nan 0.000 0.490 164 E N 0.625 120.881 120.200 0.095 0.000 2.489 164 E HA 0.285 4.635 4.350 0.000 0.000 0.193 164 E C 1.210 177.694 176.600 -0.194 0.000 1.057 164 E CA 0.226 56.661 56.400 0.058 0.000 0.866 164 E CB -0.066 29.822 29.700 0.313 0.000 0.916 164 E HN 0.750 nan 8.360 nan 0.000 0.500 165 G N 0.734 109.411 108.800 -0.206 0.000 2.184 165 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 165 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 165 G C -0.351 174.304 174.900 -0.408 0.000 0.995 165 G CA -0.546 44.367 45.100 -0.311 0.000 0.651 165 G HN 0.178 nan 8.290 nan 0.000 0.511 166 Y N 1.944 122.208 120.300 -0.061 0.000 2.359 166 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 166 Y C 1.037 176.870 175.900 -0.111 0.000 1.058 166 Y CA -0.373 57.668 58.100 -0.098 0.000 1.244 166 Y CB 1.063 39.416 38.460 -0.178 0.000 1.187 166 Y HN 0.230 nan 8.280 nan 0.000 0.510 167 D N 0.577 120.990 120.400 0.022 0.000 2.463 167 D HA 0.452 5.092 4.640 0.000 0.000 0.224 167 D C -0.362 175.872 176.300 -0.110 0.000 1.174 167 D CA -0.201 53.768 54.000 -0.052 0.000 0.829 167 D CB 0.080 40.841 40.800 -0.066 0.000 0.993 167 D HN 0.413 nan 8.370 nan 0.000 0.497 168 A N 0.206 122.977 122.820 -0.082 0.000 2.566 168 A HA 0.666 4.986 4.320 0.000 0.000 0.297 168 A C -1.226 176.271 177.584 -0.146 0.000 1.059 168 A CA -0.989 50.939 52.037 -0.181 0.000 0.691 168 A CB 1.149 20.017 19.000 -0.221 0.000 1.282 168 A HN 0.329 nan 8.150 nan 0.000 0.401 169 I N -1.339 119.091 120.570 -0.234 0.000 2.969 169 I HA 0.873 5.043 4.170 0.000 0.000 0.307 169 I C -0.769 175.167 176.117 -0.302 0.000 1.149 169 I CA -0.782 60.377 61.300 -0.235 0.000 1.008 169 I CB 2.228 40.086 38.000 -0.236 0.000 1.232 169 I HN 0.643 nan 8.210 nan 0.000 0.435 170 K N 2.992 123.260 120.400 -0.220 0.000 2.371 170 K HA 0.872 5.192 4.320 0.000 0.000 0.251 170 K C -2.101 174.449 176.600 -0.083 0.000 0.934 170 K CA -0.895 55.255 56.287 -0.228 0.000 0.798 170 K CB 2.476 34.816 32.500 -0.267 0.000 1.204 170 K HN 0.740 nan 8.250 nan 0.000 0.427 171 V N 2.715 122.604 119.914 -0.041 0.000 2.891 171 V HA 0.289 4.409 4.120 0.000 0.000 0.304 171 V C -1.939 174.208 176.094 0.089 0.000 1.171 171 V CA -0.732 61.596 62.300 0.047 0.000 0.943 171 V CB 2.011 33.892 31.823 0.096 0.000 1.037 171 V HN 0.949 nan 8.190 nan 0.000 0.427 172 D N 3.776 124.270 120.400 0.156 0.000 2.396 172 D HA 0.304 4.944 4.640 0.000 0.000 0.225 172 D C 0.998 177.424 176.300 0.210 0.000 1.121 172 D CA 0.404 54.528 54.000 0.207 0.000 0.853 172 D CB 1.877 42.932 40.800 0.425 0.000 1.043 172 D HN 0.809 nan 8.370 nan 0.000 0.500 173 T N 0.141 114.745 114.554 0.083 0.000 3.086 173 T HA 0.102 4.452 4.350 0.000 0.000 0.250 173 T C 1.360 175.991 174.700 -0.115 0.000 1.074 173 T CA -0.009 62.052 62.100 -0.065 0.000 0.988 173 T CB 0.301 69.079 68.868 -0.150 0.000 0.988 173 T HN 0.149 nan 8.240 nan 0.000 0.530 174 V N 0.584 120.419 119.914 -0.133 0.000 3.048 174 V HA 0.404 4.524 4.120 0.000 0.000 0.241 174 V C 2.876 178.884 176.094 -0.143 0.000 1.129 174 V CA 0.812 62.972 62.300 -0.233 0.000 1.128 174 V CB -0.388 31.146 31.823 -0.480 0.000 0.849 174 V HN 0.560 nan 8.190 nan 0.000 0.475 175 A N -0.617 122.129 122.820 -0.122 0.000 2.167 175 A HA 0.118 4.438 4.320 0.000 0.000 0.214 175 A C 1.236 178.627 177.584 -0.322 0.000 1.151 175 A CA 0.668 52.481 52.037 -0.372 0.000 0.735 175 A CB -0.350 18.203 19.000 -0.746 0.000 0.802 175 A HN 0.424 nan 8.150 nan 0.000 0.467 176 M N 1.988 121.623 119.600 0.058 0.000 2.144 176 M HA 0.283 4.763 4.480 0.000 0.000 0.356 176 M C -0.171 176.179 176.300 0.084 0.000 1.217 176 M CA -0.931 54.502 55.300 0.222 0.000 1.087 176 M CB 0.726 33.573 32.600 0.411 0.000 1.609 176 M HN 0.435 nan 8.290 nan 0.000 0.467 177 D N 4.142 124.576 120.400 0.057 0.000 2.414 177 D HA 0.092 4.732 4.640 0.000 0.000 0.251 177 D C 0.774 177.059 176.300 -0.025 0.000 1.252 177 D CA -0.197 53.800 54.000 -0.004 0.000 0.999 177 D CB 0.391 41.190 40.800 -0.002 0.000 1.093 177 D HN 0.723 nan 8.370 nan 0.000 0.515 178 R N -0.452 119.944 120.500 -0.172 0.000 2.189 178 R HA -0.130 4.210 4.340 0.000 0.000 0.223 178 R C 0.983 177.160 176.300 -0.204 0.000 1.092 178 R CA 1.168 57.138 56.100 -0.217 0.000 0.989 178 R CB -0.945 29.171 30.300 -0.306 0.000 0.876 178 R HN 0.568 nan 8.270 nan 0.000 0.457 179 H N -0.104 119.008 119.070 0.069 0.000 2.539 179 H HA 0.250 4.806 4.556 0.000 0.000 0.267 179 H C 0.854 176.233 175.328 0.085 0.000 0.982 179 H CA 0.279 56.367 56.048 0.067 0.000 1.146 179 H CB 0.818 30.610 29.762 0.050 0.000 1.382 179 H HN 0.565 nan 8.280 nan 0.000 0.577 180 G N 0.898 109.805 108.800 0.178 0.000 2.132 180 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 180 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 180 G C -0.497 174.529 174.900 0.210 0.000 1.000 180 G CA -0.402 44.813 45.100 0.192 0.000 0.693 180 G HN 0.341 nan 8.290 nan 0.000 0.515 181 N N 0.181 118.999 118.700 0.197 0.000 2.472 181 N HA 0.260 5.000 4.740 0.000 0.000 0.277 181 N C -0.319 175.325 175.510 0.224 0.000 1.081 181 N CA -0.219 52.941 53.050 0.185 0.000 0.973 181 N CB 1.158 39.720 38.487 0.125 0.000 1.105 181 N HN 0.423 nan 8.380 nan 0.000 0.470 182 W N 3.435 124.764 121.300 0.049 0.000 2.316 182 W HA 0.088 4.748 4.660 0.000 0.000 0.308 182 W C 0.169 176.647 176.519 -0.068 0.000 1.106 182 W CA -0.372 57.001 57.345 0.047 0.000 1.262 182 W CB 0.133 29.664 29.460 0.119 0.000 1.233 182 W HN 0.647 nan 8.180 nan 0.000 0.447 183 N N 3.694 121.907 118.700 -0.811 0.000 2.727 183 N HA -0.268 4.472 4.740 0.000 0.000 0.251 183 N C -0.058 175.158 175.510 -0.489 0.000 1.040 183 N CA 1.319 53.796 53.050 -0.954 0.000 0.712 183 N CB -1.069 36.478 38.487 -1.566 0.000 0.912 183 N HN 0.733 nan 8.380 nan 0.000 0.545 184 Q N -1.139 118.489 119.800 -0.287 0.000 2.164 184 Q HA 0.101 4.441 4.340 0.000 0.000 0.226 184 Q C -0.091 175.835 176.000 -0.124 0.000 0.813 184 Q CA -0.130 55.577 55.803 -0.160 0.000 0.978 184 Q CB 0.513 29.210 28.738 -0.068 0.000 1.149 184 Q HN 0.730 nan 8.270 nan 0.000 0.489 185 Q N 0.089 119.798 119.800 -0.151 0.000 2.226 185 Q HA 0.355 4.695 4.340 0.000 0.000 0.256 185 Q C -0.587 175.347 176.000 -0.111 0.000 0.962 185 Q CA -0.858 54.883 55.803 -0.103 0.000 0.887 185 Q CB 0.958 29.647 28.738 -0.080 0.000 1.282 185 Q HN -0.174 nan 8.270 nan 0.000 0.449 186 N N 1.907 120.565 118.700 -0.071 0.000 2.405 186 N HA 0.113 4.853 4.740 0.000 0.000 0.260 186 N C -0.525 174.958 175.510 -0.045 0.000 1.152 186 N CA -0.049 52.968 53.050 -0.056 0.000 0.948 186 N CB 0.313 38.779 38.487 -0.034 0.000 1.111 186 N HN 0.716 nan 8.380 nan 0.000 0.485 187 L N 2.116 123.313 121.223 -0.043 0.000 2.791 187 L HA 0.292 4.632 4.340 0.000 0.000 0.239 187 L C -0.034 176.839 176.870 0.005 0.000 1.203 187 L CA -0.260 54.566 54.840 -0.023 0.000 1.002 187 L CB -0.323 41.721 42.059 -0.025 0.000 1.295 187 L HN 0.429 nan 8.230 nan 0.000 0.504 188 N N 1.197 119.899 118.700 0.004 0.000 2.456 188 N HA 0.570 5.310 4.740 0.000 0.000 0.288 188 N C 0.485 176.003 175.510 0.014 0.000 1.059 188 N CA 0.535 53.594 53.050 0.015 0.000 0.946 188 N CB 2.051 40.545 38.487 0.013 0.000 1.150 188 N HN 0.221 nan 8.380 nan 0.000 0.479 189 G N 1.871 110.683 108.800 0.021 0.000 2.660 189 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 189 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 189 G C -3.099 171.815 174.900 0.024 0.000 1.328 189 G CA -1.081 44.030 45.100 0.019 0.000 0.884 189 G HN 0.435 nan 8.290 nan 0.000 0.531 190 P HA 0.538 nan 4.420 nan 0.000 0.271 190 P C -0.130 177.181 177.300 0.020 0.000 1.216 190 P CA -0.030 63.084 63.100 0.023 0.000 0.771 190 P CB 0.664 32.374 31.700 0.017 0.000 0.864 191 L N 1.821 123.058 121.223 0.024 0.000 2.354 191 L HA 0.428 4.768 4.340 0.000 0.000 0.269 191 L C 0.640 177.521 176.870 0.018 0.000 1.005 191 L CA -0.822 54.030 54.840 0.019 0.000 0.819 191 L CB 1.772 43.844 42.059 0.023 0.000 1.311 191 L HN 0.214 nan 8.230 nan 0.000 0.423 192 T N -0.268 114.293 114.554 0.012 0.000 2.940 192 T HA -0.069 4.281 4.350 0.000 0.000 0.309 192 T C 0.859 175.567 174.700 0.014 0.000 1.056 192 T CA -0.014 62.092 62.100 0.010 0.000 1.137 192 T CB 0.975 69.847 68.868 0.007 0.000 0.976 192 T HN 0.732 nan 8.240 nan 0.000 0.547 193 D N 1.891 122.298 120.400 0.011 0.000 2.158 193 D HA -0.189 4.451 4.640 0.000 0.000 0.197 193 D C 2.063 178.375 176.300 0.021 0.000 0.995 193 D CA 1.631 55.638 54.000 0.013 0.000 0.846 193 D CB 0.035 40.834 40.800 -0.002 0.000 0.941 193 D HN 0.728 nan 8.370 nan 0.000 0.456 194 K N 0.374 120.783 120.400 0.015 0.000 2.147 194 K HA -0.142 4.178 4.320 0.000 0.000 0.205 194 K C 2.215 178.824 176.600 0.014 0.000 1.049 194 K CA 1.393 57.690 56.287 0.015 0.000 0.936 194 K CB -0.508 31.997 32.500 0.008 0.000 0.722 194 K HN 0.275 nan 8.250 nan 0.000 0.446 195 I N 1.322 121.898 120.570 0.010 0.000 2.208 195 I HA -0.249 3.921 4.170 0.000 0.000 0.245 195 I C 2.279 178.399 176.117 0.005 0.000 1.097 195 I CA 1.347 62.645 61.300 -0.004 0.000 1.363 195 I CB -0.283 37.710 38.000 -0.011 0.000 1.051 195 I HN 0.157 nan 8.210 nan 0.000 0.413 196 L N -0.223 121.032 121.223 0.053 0.000 2.463 196 L HA 0.032 4.372 4.340 0.000 0.000 0.219 196 L C 2.541 179.540 176.870 0.214 0.000 1.088 196 L CA 0.111 55.035 54.840 0.140 0.000 0.849 196 L CB -0.243 41.953 42.059 0.228 0.000 1.012 196 L HN 0.119 nan 8.230 nan 0.000 0.468 197 R N 1.029 121.606 120.500 0.128 0.000 2.096 197 R HA -0.187 4.153 4.340 0.000 0.000 0.235 197 R C 2.097 178.489 176.300 0.153 0.000 1.127 197 R CA 1.472 57.653 56.100 0.135 0.000 0.968 197 R CB -0.543 29.795 30.300 0.064 0.000 0.861 197 R HN 0.187 nan 8.270 nan 0.000 0.440 198 L N 0.044 121.316 121.223 0.081 0.000 2.017 198 L HA 0.065 4.405 4.340 0.000 0.000 0.208 198 L C 2.131 179.010 176.870 0.015 0.000 1.073 198 L CA 2.447 57.304 54.840 0.029 0.000 0.745 198 L CB -1.277 40.774 42.059 -0.013 0.000 0.894 198 L HN 0.308 nan 8.230 nan 0.000 0.432 199 G N -1.597 107.235 108.800 0.053 0.000 2.476 199 G HA2 -0.413 3.547 3.960 0.000 0.000 0.218 199 G HA3 -0.413 3.547 3.960 0.000 0.000 0.218 199 G C 1.617 176.674 174.900 0.261 0.000 1.164 199 G CA 1.168 46.324 45.100 0.093 0.000 0.768 199 G HN 0.564 nan 8.290 nan 0.000 0.560 200 Y N 1.797 122.246 120.300 0.250 0.000 2.145 200 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 200 Y C 2.472 178.372 175.900 -0.000 0.000 1.145 200 Y CA 2.108 60.258 58.100 0.083 0.000 1.148 200 Y CB -0.105 38.364 38.460 0.014 0.000 0.981 200 Y HN 0.187 nan 8.280 nan 0.000 0.507 201 D N -0.054 120.356 120.400 0.016 0.000 2.117 201 D HA -0.148 4.492 4.640 0.000 0.000 0.197 201 D C 2.235 178.424 176.300 -0.184 0.000 0.987 201 D CA 1.467 55.414 54.000 -0.089 0.000 0.829 201 D CB -0.279 40.538 40.800 0.029 0.000 0.961 201 D HN 0.401 nan 8.370 nan 0.000 0.460 202 R N -0.204 120.173 120.500 -0.205 0.000 2.105 202 R HA -0.098 4.242 4.340 0.000 0.000 0.239 202 R C 2.198 178.347 176.300 -0.251 0.000 1.135 202 R CA 1.158 57.065 56.100 -0.321 0.000 0.967 202 R CB -0.242 29.610 30.300 -0.747 0.000 0.861 202 R HN 0.141 nan 8.270 nan 0.000 0.442 203 M N 0.181 119.635 119.600 -0.244 0.000 2.236 203 M HA 0.046 4.526 4.480 0.000 0.000 0.266 203 M C 2.087 178.222 176.300 -0.275 0.000 1.070 203 M CA 1.548 56.724 55.300 -0.206 0.000 1.137 203 M CB -0.014 32.491 32.600 -0.159 0.000 1.378 203 M HN 0.146 nan 8.290 nan 0.000 0.426 204 A N -0.123 122.423 122.820 -0.457 0.000 1.930 204 A HA 0.052 4.373 4.320 0.000 0.000 0.217 204 A C 2.338 179.795 177.584 -0.211 0.000 1.175 204 A CA 1.768 53.553 52.037 -0.419 0.000 0.627 204 A CB -1.355 17.271 19.000 -0.624 0.000 0.815 204 A HN 0.603 nan 8.150 nan 0.000 0.443 205 A N 0.281 123.002 122.820 -0.166 0.000 1.883 205 A HA -0.156 4.164 4.320 0.000 0.000 0.217 205 A C 2.122 179.675 177.584 -0.052 0.000 1.186 205 A CA 1.665 53.656 52.037 -0.077 0.000 0.624 205 A CB -0.684 18.294 19.000 -0.038 0.000 0.822 205 A HN 0.515 nan 8.150 nan 0.000 0.444 206 I N -1.061 119.478 120.570 -0.052 0.000 2.099 206 I HA -0.300 3.870 4.170 0.000 0.000 0.239 206 I C 2.703 178.784 176.117 -0.061 0.000 1.066 206 I CA 1.972 63.250 61.300 -0.036 0.000 1.324 206 I CB -0.363 37.621 38.000 -0.027 0.000 1.037 206 I HN 0.342 nan 8.210 nan 0.000 0.401 207 R N 1.553 121.999 120.500 -0.089 0.000 2.083 207 R HA -0.212 4.128 4.340 0.000 0.000 0.237 207 R C 1.800 178.060 176.300 -0.066 0.000 1.137 207 R CA 2.023 58.072 56.100 -0.086 0.000 0.951 207 R CB -0.815 29.423 30.300 -0.104 0.000 0.851 207 R HN 0.321 nan 8.270 nan 0.000 0.434 208 D N 0.011 120.372 120.400 -0.065 0.000 2.123 208 D HA -0.158 4.482 4.640 0.000 0.000 0.196 208 D C 1.691 177.971 176.300 -0.034 0.000 0.992 208 D CA 1.878 55.851 54.000 -0.045 0.000 0.833 208 D CB -0.406 40.368 40.800 -0.042 0.000 0.954 208 D HN 0.428 nan 8.370 nan 0.000 0.455 209 A N 0.572 123.373 122.820 -0.031 0.000 1.898 209 A HA -0.113 4.208 4.320 0.000 0.000 0.216 209 A C 2.394 179.962 177.584 -0.027 0.000 1.181 209 A CA 2.012 54.036 52.037 -0.021 0.000 0.620 209 A CB -0.520 18.472 19.000 -0.012 0.000 0.819 209 A HN 0.247 nan 8.150 nan 0.000 0.442 210 V N -3.708 116.184 119.914 -0.038 0.000 3.354 210 V HA 0.513 4.633 4.120 0.000 0.000 0.258 210 V C 1.295 177.363 176.094 -0.044 0.000 1.159 210 V CA 0.451 62.725 62.300 -0.044 0.000 1.125 210 V CB -1.374 30.414 31.823 -0.059 0.000 0.774 210 V HN 1.692 nan 8.190 nan 0.000 0.464 211 G N 1.530 110.305 108.800 -0.043 0.000 2.741 211 G HA2 -0.183 3.777 3.960 0.000 0.000 0.222 211 G HA3 -0.183 3.777 3.960 0.000 0.000 0.222 211 G C -1.191 173.681 174.900 -0.047 0.000 1.364 211 G CA 0.034 45.110 45.100 -0.040 0.000 0.866 211 G HN 0.394 nan 8.290 nan 0.000 0.555 212 P HA 0.149 nan 4.420 nan 0.000 0.231 212 P C 0.497 177.768 177.300 -0.048 0.000 1.168 212 P CA 1.414 64.490 63.100 -0.040 0.000 0.779 212 P CB 0.214 31.897 31.700 -0.028 0.000 0.844 213 D N -0.563 119.806 120.400 -0.052 0.000 2.363 213 D HA 0.107 4.747 4.640 0.000 0.000 0.214 213 D C 0.119 176.367 176.300 -0.085 0.000 1.093 213 D CA 0.104 54.069 54.000 -0.058 0.000 0.837 213 D CB 0.696 41.470 40.800 -0.043 0.000 0.948 213 D HN 0.026 nan 8.370 nan 0.000 0.507 214 V N 1.788 121.643 119.914 -0.098 0.000 2.398 214 V HA 0.155 4.275 4.120 0.000 0.000 0.286 214 V C 0.139 176.124 176.094 -0.183 0.000 1.026 214 V CA -0.876 61.344 62.300 -0.132 0.000 0.868 214 V CB 2.224 33.983 31.823 -0.107 0.000 0.982 214 V HN -0.078 nan 8.190 nan 0.000 0.443 215 D N 4.416 124.641 120.400 -0.292 0.000 2.302 215 D HA 0.477 5.117 4.640 0.000 0.000 0.248 215 D C -0.377 175.719 176.300 -0.339 0.000 1.094 215 D CA 0.166 53.917 54.000 -0.414 0.000 0.897 215 D CB 2.141 42.356 40.800 -0.975 0.000 1.200 215 D HN 0.316 nan 8.370 nan 0.000 0.429 216 I N 2.550 122.975 120.570 -0.242 0.000 2.447 216 I HA 0.282 4.452 4.170 0.000 0.000 0.287 216 I C -0.137 175.857 176.117 -0.205 0.000 1.023 216 I CA -0.636 60.538 61.300 -0.210 0.000 1.083 216 I CB 1.596 39.513 38.000 -0.138 0.000 1.245 216 I HN 0.078 nan 8.210 nan 0.000 0.434 217 I N 5.585 125.960 120.570 -0.324 0.000 2.331 217 I HA 0.442 4.612 4.170 0.000 0.000 0.292 217 I C 0.520 176.537 176.117 -0.166 0.000 0.998 217 I CA -0.261 60.819 61.300 -0.367 0.000 1.267 217 I CB 1.525 39.098 38.000 -0.712 0.000 1.386 217 I HN 0.595 nan 8.210 nan 0.000 0.476 218 A N 5.531 128.341 122.820 -0.017 0.000 2.269 218 A HA 0.484 4.804 4.320 0.000 0.000 0.302 218 A C -0.256 177.423 177.584 0.158 0.000 1.266 218 A CA -0.360 51.762 52.037 0.141 0.000 0.894 218 A CB 0.343 19.508 19.000 0.275 0.000 1.147 218 A HN 0.725 nan 8.150 nan 0.000 0.537 219 E N 2.887 123.121 120.200 0.057 0.000 2.166 219 E HA 0.531 4.881 4.350 0.000 0.000 0.275 219 E C 0.105 176.648 176.600 -0.095 0.000 0.941 219 E CA -0.497 55.854 56.400 -0.081 0.000 0.784 219 E CB 0.794 30.387 29.700 -0.179 0.000 1.115 219 E HN 0.477 nan 8.360 nan 0.000 0.399 220 M N 2.191 121.671 119.600 -0.199 0.000 2.304 220 M HA 0.150 4.630 4.480 0.000 0.000 0.281 220 M C -0.054 176.064 176.300 -0.303 0.000 1.014 220 M CA 0.188 55.385 55.300 -0.171 0.000 1.054 220 M CB -1.069 31.423 32.600 -0.180 0.000 1.551 220 M HN 0.865 nan 8.290 nan 0.000 0.548 221 H N 0.824 119.654 119.070 -0.399 0.000 3.047 221 H HA -0.169 4.387 4.556 0.000 0.000 0.263 221 H C 0.871 175.804 175.328 -0.658 0.000 1.168 221 H CA 0.711 56.357 56.048 -0.670 0.000 1.152 221 H CB -1.651 27.230 29.762 -1.468 0.000 1.278 221 H HN 0.585 nan 8.280 nan 0.000 0.339 222 A N -1.160 121.492 122.820 -0.280 0.000 2.799 222 A HA -0.286 4.034 4.320 0.000 0.000 0.287 222 A C 1.175 178.769 177.584 0.016 0.000 1.484 222 A CA 1.506 53.469 52.037 -0.124 0.000 0.813 222 A CB -2.207 16.750 19.000 -0.072 0.000 1.009 222 A HN 0.448 nan 8.150 nan 0.000 0.545 223 F N 0.537 120.489 119.950 0.004 0.000 2.569 223 F HA 0.087 4.614 4.527 0.000 0.000 0.295 223 F C 1.974 177.743 175.800 -0.053 0.000 1.115 223 F CA 1.159 59.133 58.000 -0.044 0.000 1.450 223 F CB -0.905 38.029 39.000 -0.109 0.000 1.107 223 F HN 0.504 nan 8.300 nan 0.000 0.563 224 T N -0.678 113.944 114.554 0.113 0.000 2.849 224 T HA 0.385 4.735 4.350 0.000 0.000 0.284 224 T C -0.101 174.625 174.700 0.045 0.000 1.004 224 T CA -0.793 61.342 62.100 0.057 0.000 1.021 224 T CB 1.669 70.560 68.868 0.040 0.000 1.013 224 T HN 0.107 nan 8.240 nan 0.000 0.527 225 D N -0.407 120.018 120.400 0.041 0.000 2.595 225 D HA 0.296 4.936 4.640 0.000 0.000 0.268 225 D C 1.246 177.570 176.300 0.039 0.000 1.181 225 D CA -0.760 53.261 54.000 0.034 0.000 1.085 225 D CB -0.254 40.564 40.800 0.031 0.000 1.186 225 D HN 0.389 nan 8.370 nan 0.000 0.621 226 T N -0.581 113.994 114.554 0.036 0.000 2.684 226 T HA -0.127 4.223 4.350 0.000 0.000 0.267 226 T C 1.747 176.481 174.700 0.058 0.000 1.036 226 T CA 2.447 64.573 62.100 0.043 0.000 1.148 226 T CB -0.604 68.284 68.868 0.033 0.000 0.863 226 T HN 0.515 nan 8.240 nan 0.000 0.436 227 T N 2.200 116.784 114.554 0.049 0.000 2.701 227 T HA -0.112 4.238 4.350 0.000 0.000 0.263 227 T C 2.540 177.283 174.700 0.072 0.000 1.040 227 T CA 1.663 63.794 62.100 0.052 0.000 1.147 227 T CB -0.509 68.381 68.868 0.037 0.000 0.865 227 T HN 0.609 nan 8.240 nan 0.000 0.426 228 S N 2.155 117.899 115.700 0.074 0.000 2.383 228 S HA 0.029 4.499 4.470 0.000 0.000 0.227 228 S C 2.435 177.134 174.600 0.165 0.000 1.026 228 S CA 0.894 59.154 58.200 0.099 0.000 0.981 228 S CB -0.675 62.566 63.200 0.067 0.000 0.818 228 S HN 0.493 nan 8.310 nan 0.000 0.472 229 A N 1.903 124.817 122.820 0.156 0.000 1.933 229 A HA 0.086 4.406 4.320 0.000 0.000 0.218 229 A C 2.202 179.977 177.584 0.319 0.000 1.175 229 A CA 1.418 53.603 52.037 0.246 0.000 0.628 229 A CB -0.775 18.295 19.000 0.117 0.000 0.814 229 A HN 0.584 nan 8.150 nan 0.000 0.444 230 I N -1.087 119.599 120.570 0.193 0.000 2.286 230 I HA -0.248 3.922 4.170 0.000 0.000 0.245 230 I C 2.769 178.952 176.117 0.111 0.000 1.104 230 I CA 1.510 62.896 61.300 0.144 0.000 1.397 230 I CB -0.307 37.746 38.000 0.089 0.000 1.072 230 I HN 0.493 nan 8.210 nan 0.000 0.417 231 Q N 0.610 120.483 119.800 0.122 0.000 2.020 231 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 231 Q C 2.277 178.351 176.000 0.124 0.000 0.982 231 Q CA 2.061 57.923 55.803 0.098 0.000 0.838 231 Q CB -0.154 28.646 28.738 0.104 0.000 0.899 231 Q HN 0.413 nan 8.270 nan 0.000 0.423 232 F N 0.218 120.200 119.950 0.053 0.000 2.146 232 F HA -0.020 4.507 4.527 0.000 0.000 0.298 232 F C 1.943 177.728 175.800 -0.025 0.000 1.096 232 F CA 1.787 59.817 58.000 0.051 0.000 1.275 232 F CB -0.734 38.337 39.000 0.117 0.000 1.008 232 F HN 0.149 nan 8.300 nan 0.000 0.480 233 G N 0.058 108.816 108.800 -0.071 0.000 2.422 233 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 233 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 233 G C 1.884 176.573 174.900 -0.352 0.000 1.146 233 G CA 0.626 45.450 45.100 -0.460 0.000 0.769 233 G HN 0.295 nan 8.290 nan 0.000 0.547 234 R N -0.601 119.788 120.500 -0.184 0.000 2.115 234 R HA 0.092 4.432 4.340 0.000 0.000 0.230 234 R C 2.712 178.898 176.300 -0.190 0.000 1.111 234 R CA 1.102 57.112 56.100 -0.150 0.000 0.976 234 R CB -0.283 29.967 30.300 -0.083 0.000 0.870 234 R HN 0.384 nan 8.270 nan 0.000 0.445 235 M N 0.330 119.785 119.600 -0.243 0.000 2.132 235 M HA -0.114 4.366 4.480 0.000 0.000 0.263 235 M C 2.141 178.310 176.300 -0.218 0.000 1.065 235 M CA 1.596 56.728 55.300 -0.280 0.000 1.122 235 M CB -0.171 32.256 32.600 -0.288 0.000 1.365 235 M HN 0.184 nan 8.290 nan 0.000 0.411 236 I N -3.244 117.123 120.570 -0.339 0.000 3.793 236 I HA 0.078 4.248 4.170 0.000 0.000 0.315 236 I C 1.502 177.502 176.117 -0.195 0.000 1.275 236 I CA 0.300 61.450 61.300 -0.250 0.000 1.214 236 I CB -0.425 37.273 38.000 -0.503 0.000 1.018 236 I HN 0.190 nan 8.210 nan 0.000 0.439 237 E N 2.515 122.598 120.200 -0.195 0.000 2.070 237 E HA -0.284 4.066 4.350 0.000 0.000 0.197 237 E C 1.877 178.425 176.600 -0.087 0.000 1.004 237 E CA 2.331 58.644 56.400 -0.146 0.000 0.805 237 E CB -0.098 29.528 29.700 -0.124 0.000 0.744 237 E HN 0.806 nan 8.360 nan 0.000 0.451 238 E N 0.433 120.601 120.200 -0.053 0.000 2.409 238 E HA -0.147 4.204 4.350 0.000 0.000 0.198 238 E C 1.615 178.202 176.600 -0.023 0.000 1.024 238 E CA 0.631 57.016 56.400 -0.024 0.000 0.861 238 E CB -0.181 29.519 29.700 0.000 0.000 0.788 238 E HN 0.303 nan 8.360 nan 0.000 0.521 239 L N 0.525 121.723 121.223 -0.042 0.000 2.591 239 L HA 0.208 4.548 4.340 0.000 0.000 0.228 239 L C 1.006 177.838 176.870 -0.064 0.000 1.133 239 L CA 0.231 55.032 54.840 -0.066 0.000 0.880 239 L CB -0.425 41.565 42.059 -0.115 0.000 1.033 239 L HN 0.380 nan 8.230 nan 0.000 0.450 240 G N 1.759 110.528 108.800 -0.052 0.000 2.368 240 G HA2 -0.221 3.740 3.960 0.000 0.000 0.290 240 G HA3 -0.221 3.740 3.960 0.000 0.000 0.290 240 G C -0.065 174.822 174.900 -0.022 0.000 1.098 240 G CA -0.472 44.610 45.100 -0.030 0.000 1.073 240 G HN 0.115 nan 8.290 nan 0.000 0.511 241 I N 0.868 121.415 120.570 -0.039 0.000 2.471 241 I HA 0.240 4.410 4.170 0.000 0.000 0.286 241 I C 1.656 177.802 176.117 0.047 0.000 1.079 241 I CA -0.797 60.485 61.300 -0.030 0.000 1.398 241 I CB 0.404 38.351 38.000 -0.089 0.000 1.403 241 I HN 0.173 nan 8.210 nan 0.000 0.530 242 F N 7.929 127.789 119.950 -0.150 0.000 2.051 242 F HA -0.151 4.376 4.527 0.000 0.000 0.296 242 F C 0.566 176.365 175.800 -0.001 0.000 1.122 242 F CA 1.293 59.210 58.000 -0.139 0.000 1.201 242 F CB 0.004 38.817 39.000 -0.312 0.000 0.978 242 F HN 0.522 nan 8.300 nan 0.000 0.472 243 Y N -4.361 115.937 120.300 -0.004 0.000 2.670 243 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 243 Y C -1.789 174.168 175.900 0.094 0.000 1.185 243 Y CA -2.386 55.693 58.100 -0.035 0.000 1.053 243 Y CB 0.257 38.636 38.460 -0.135 0.000 1.298 243 Y HN -0.099 nan 8.280 nan 0.000 0.459 244 Y N 2.160 122.556 120.300 0.161 0.000 2.388 244 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 244 Y C -0.552 175.408 175.900 0.099 0.000 0.963 244 Y CA -1.832 56.319 58.100 0.086 0.000 1.240 244 Y CB 1.056 39.552 38.460 0.061 0.000 1.118 244 Y HN 0.847 nan 8.280 nan 0.000 0.484 245 E N 4.569 124.797 120.200 0.047 0.000 2.197 245 E HA 0.217 4.567 4.350 0.000 0.000 0.281 245 E C -0.502 175.973 176.600 -0.208 0.000 0.995 245 E CA -0.293 56.091 56.400 -0.028 0.000 0.808 245 E CB 0.587 30.321 29.700 0.056 0.000 1.093 245 E HN 0.742 nan 8.360 nan 0.000 0.394 246 E N 3.020 123.103 120.200 -0.195 0.000 2.183 246 E HA -0.172 4.178 4.350 0.000 0.000 0.196 246 E C -1.810 174.620 176.600 -0.284 0.000 1.364 246 E CA 0.098 56.365 56.400 -0.222 0.000 0.700 246 E CB -0.478 29.104 29.700 -0.196 0.000 1.106 246 E HN 0.559 nan 8.360 nan 0.000 0.347 247 P HA -0.079 nan 4.420 nan 0.000 0.220 247 P C 0.675 177.871 177.300 -0.174 0.000 1.148 247 P CA 0.994 63.846 63.100 -0.412 0.000 0.803 247 P CB 0.414 31.804 31.700 -0.517 0.000 0.782 248 V N -0.470 119.371 119.914 -0.122 0.000 3.147 248 V HA 0.413 4.533 4.120 0.000 0.000 0.306 248 V C -0.387 175.676 176.094 -0.051 0.000 1.209 248 V CA -1.573 60.695 62.300 -0.052 0.000 1.023 248 V CB 2.210 34.026 31.823 -0.012 0.000 1.059 248 V HN -0.038 nan 8.190 nan 0.000 0.435 249 M N 4.952 124.538 119.600 -0.022 0.000 2.245 249 M HA 0.457 4.937 4.480 0.000 0.000 0.330 249 M C -1.721 174.581 176.300 0.003 0.000 1.098 249 M CA -0.716 54.570 55.300 -0.023 0.000 1.172 249 M CB 0.527 33.129 32.600 0.002 0.000 1.467 249 M HN 0.477 nan 8.290 nan 0.000 0.454 250 P HA 0.076 nan 4.420 nan 0.000 0.249 250 P C 1.210 178.599 177.300 0.148 0.000 1.229 250 P CA 0.617 63.783 63.100 0.111 0.000 0.788 250 P CB 0.104 31.750 31.700 -0.091 0.000 1.072 251 L N -0.687 120.567 121.223 0.051 0.000 2.131 251 L HA -0.055 4.285 4.340 0.000 0.000 0.210 251 L C 1.170 178.044 176.870 0.007 0.000 1.092 251 L CA 1.017 55.871 54.840 0.024 0.000 0.759 251 L CB -0.629 41.438 42.059 0.013 0.000 0.903 251 L HN 0.078 nan 8.230 nan 0.000 0.435 252 N N -0.336 118.366 118.700 0.004 0.000 2.564 252 N HA 0.194 4.934 4.740 0.000 0.000 0.248 252 N C -2.106 173.363 175.510 -0.068 0.000 0.986 252 N CA -2.180 50.847 53.050 -0.038 0.000 0.921 252 N CB 1.610 40.081 38.487 -0.026 0.000 1.136 252 N HN -0.238 nan 8.380 nan 0.000 0.509 253 P HA -0.014 nan 4.420 nan 0.000 0.228 253 P C 0.612 177.771 177.300 -0.236 0.000 1.151 253 P CA 0.708 63.541 63.100 -0.445 0.000 0.770 253 P CB 0.320 31.448 31.700 -0.952 0.000 0.786 254 A N -0.694 122.041 122.820 -0.141 0.000 2.067 254 A HA -0.157 4.163 4.320 0.000 0.000 0.217 254 A C 2.094 179.658 177.584 -0.032 0.000 1.156 254 A CA 1.034 53.021 52.037 -0.083 0.000 0.683 254 A CB -0.677 18.284 19.000 -0.065 0.000 0.808 254 A HN 0.075 nan 8.150 nan 0.000 0.455 255 Q N -1.090 118.702 119.800 -0.013 0.000 2.079 255 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 255 Q C 1.966 177.989 176.000 0.038 0.000 0.974 255 Q CA 1.631 57.444 55.803 0.016 0.000 0.840 255 Q CB -0.652 28.098 28.738 0.020 0.000 0.898 255 Q HN 0.634 nan 8.270 nan 0.000 0.430 256 M N 1.223 120.867 119.600 0.074 0.000 2.106 256 M HA -0.200 4.280 4.480 0.000 0.000 0.259 256 M C 1.897 178.242 176.300 0.076 0.000 1.068 256 M CA 1.616 56.981 55.300 0.107 0.000 1.100 256 M CB -0.199 32.562 32.600 0.267 0.000 1.351 256 M HN -0.037 nan 8.290 nan 0.000 0.404 257 K N -0.283 120.143 120.400 0.043 0.000 2.097 257 K HA -0.194 4.126 4.320 0.000 0.000 0.206 257 K C 1.995 178.610 176.600 0.025 0.000 1.049 257 K CA 1.844 58.145 56.287 0.023 0.000 0.933 257 K CB -0.498 31.993 32.500 -0.015 0.000 0.717 257 K HN 0.492 nan 8.250 nan 0.000 0.442 258 Q N -0.059 119.754 119.800 0.022 0.000 2.079 258 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 258 Q C 1.781 177.806 176.000 0.043 0.000 0.974 258 Q CA 1.786 57.604 55.803 0.026 0.000 0.840 258 Q CB -0.227 28.523 28.738 0.020 0.000 0.898 258 Q HN 0.139 nan 8.270 nan 0.000 0.430 259 V N 0.936 120.884 119.914 0.057 0.000 2.287 259 V HA -0.293 3.827 4.120 0.000 0.000 0.248 259 V C 2.354 178.502 176.094 0.090 0.000 1.053 259 V CA 1.867 64.219 62.300 0.086 0.000 1.027 259 V CB -1.440 30.440 31.823 0.095 0.000 0.646 259 V HN 0.546 nan 8.190 nan 0.000 0.447 260 A N -0.102 122.763 122.820 0.075 0.000 1.940 260 A HA -0.278 4.042 4.320 0.000 0.000 0.219 260 A C 1.974 179.587 177.584 0.047 0.000 1.176 260 A CA 2.158 54.236 52.037 0.067 0.000 0.631 260 A CB -0.649 18.385 19.000 0.057 0.000 0.814 260 A HN 0.552 nan 8.150 nan 0.000 0.446 261 D N -0.446 119.977 120.400 0.037 0.000 2.144 261 D HA -0.071 4.569 4.640 0.000 0.000 0.200 261 D C 1.605 177.918 176.300 0.023 0.000 0.978 261 D CA 1.074 55.089 54.000 0.025 0.000 0.833 261 D CB -0.023 40.788 40.800 0.019 0.000 0.961 261 D HN 0.296 nan 8.370 nan 0.000 0.470 262 K N -0.164 120.255 120.400 0.032 0.000 2.354 262 K HA 0.195 4.515 4.320 0.000 0.000 0.194 262 K C -0.057 176.555 176.600 0.021 0.000 1.038 262 K CA 0.038 56.340 56.287 0.025 0.000 1.052 262 K CB 1.717 34.235 32.500 0.030 0.000 0.861 262 K HN -0.014 nan 8.250 nan 0.000 0.535 263 V N 3.107 123.042 119.914 0.034 0.000 2.444 263 V HA 0.215 4.335 4.120 0.000 0.000 0.294 263 V C -0.262 175.835 176.094 0.005 0.000 1.022 263 V CA -0.889 61.421 62.300 0.016 0.000 0.850 263 V CB 1.629 33.493 31.823 0.069 0.000 0.992 263 V HN 0.112 nan 8.190 nan 0.000 0.426 264 N N 5.660 124.343 118.700 -0.028 0.000 3.052 264 N HA 0.394 5.134 4.740 0.000 0.000 0.302 264 N C -0.607 174.882 175.510 -0.035 0.000 1.332 264 N CA 0.244 53.280 53.050 -0.024 0.000 1.129 264 N CB 0.256 38.726 38.487 -0.029 0.000 1.436 264 N HN 0.576 nan 8.380 nan 0.000 0.536 265 I N 0.386 120.944 120.570 -0.019 0.000 2.582 265 I HA 0.327 4.497 4.170 0.000 0.000 0.292 265 I C -2.374 173.775 176.117 0.053 0.000 1.066 265 I CA -2.388 58.907 61.300 -0.009 0.000 1.053 265 I CB 2.673 40.630 38.000 -0.071 0.000 1.241 265 I HN -0.201 nan 8.210 nan 0.000 0.421 266 P HA 0.148 nan 4.420 nan 0.000 0.264 266 P C -0.825 176.535 177.300 0.100 0.000 1.193 266 P CA 0.105 63.229 63.100 0.040 0.000 0.763 266 P CB 0.337 32.028 31.700 -0.016 0.000 0.810 267 L N 2.089 123.354 121.223 0.069 0.000 2.375 267 L HA 0.672 5.012 4.340 0.000 0.000 0.271 267 L C 0.619 177.472 176.870 -0.028 0.000 1.107 267 L CA -0.681 54.200 54.840 0.069 0.000 0.806 267 L CB 1.012 43.101 42.059 0.050 0.000 1.146 267 L HN 0.359 nan 8.230 nan 0.000 0.447 268 A N 2.045 124.847 122.820 -0.029 0.000 2.401 268 A HA 0.978 5.298 4.320 0.000 0.000 0.310 268 A C -0.763 176.757 177.584 -0.106 0.000 1.075 268 A CA -0.183 51.782 52.037 -0.119 0.000 0.746 268 A CB 1.927 20.816 19.000 -0.185 0.000 1.277 268 A HN 0.881 nan 8.150 nan 0.000 0.425 269 A N -0.513 122.227 122.820 -0.133 0.000 2.566 269 A HA 0.844 5.164 4.320 0.000 0.000 0.290 269 A C 0.176 177.683 177.584 -0.127 0.000 1.071 269 A CA 0.105 52.038 52.037 -0.173 0.000 0.658 269 A CB 0.362 19.175 19.000 -0.312 0.000 1.285 269 A HN 2.560 nan 8.150 nan 0.000 0.427 270 G N -0.737 107.967 108.800 -0.160 0.000 3.509 270 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 270 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 270 G C 0.646 175.522 174.900 -0.039 0.000 0.951 270 G CA 0.974 46.045 45.100 -0.048 0.000 0.844 270 G HN 1.245 nan 8.290 nan 0.000 0.568 271 E N 0.519 120.662 120.200 -0.095 0.000 2.268 271 E HA 0.019 4.369 4.350 0.000 0.000 0.195 271 E C 1.685 178.228 176.600 -0.095 0.000 0.995 271 E CA 0.431 56.743 56.400 -0.147 0.000 0.836 271 E CB -0.042 29.340 29.700 -0.530 0.000 0.763 271 E HN 0.394 nan 8.360 nan 0.000 0.491 272 R N 0.629 120.991 120.500 -0.229 0.000 2.700 272 R HA 0.413 4.753 4.340 0.000 0.000 0.377 272 R C -0.502 175.236 176.300 -0.937 0.000 1.130 272 R CA -0.159 55.724 56.100 -0.361 0.000 1.055 272 R CB 0.580 30.782 30.300 -0.162 0.000 1.387 272 R HN 0.150 nan 8.270 nan 0.000 0.580 273 I N 0.850 120.844 120.570 -0.959 0.000 2.466 273 I HA 0.334 4.504 4.170 0.000 0.000 0.289 273 I C -1.151 174.509 176.117 -0.762 0.000 1.026 273 I CA -1.107 59.560 61.300 -1.055 0.000 1.078 273 I CB 1.563 38.858 38.000 -1.175 0.000 1.249 273 I HN -0.043 nan 8.210 nan 0.000 0.429 274 Y N 4.660 124.868 120.300 -0.152 0.000 2.376 274 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 274 Y C -0.634 175.383 175.900 0.194 0.000 0.965 274 Y CA -1.140 56.928 58.100 -0.054 0.000 1.078 274 Y CB 1.004 39.186 38.460 -0.463 0.000 1.193 274 Y HN 0.472 nan 8.280 nan 0.000 0.452 275 W N 0.306 121.971 121.300 0.608 0.000 3.078 275 W HA -0.219 4.441 4.660 0.000 0.000 0.320 275 W C 1.180 178.020 176.519 0.535 0.000 0.239 275 W CA -1.381 56.332 57.345 0.613 0.000 0.459 275 W CB -0.418 29.533 29.460 0.819 0.000 2.859 275 W HN 0.725 nan 8.180 nan 0.000 0.416 276 R N -0.341 120.500 120.500 0.569 0.000 2.103 276 R HA -0.192 4.148 4.340 0.000 0.000 0.242 276 R C 2.106 178.569 176.300 0.271 0.000 1.142 276 R CA 2.656 58.880 56.100 0.207 0.000 0.960 276 R CB -0.370 29.773 30.300 -0.261 0.000 0.858 276 R HN 0.490 nan 8.270 nan 0.000 0.439 277 W N -0.377 121.146 121.300 0.373 0.000 2.374 277 W HA -0.057 4.603 4.660 0.000 0.000 0.288 277 W C 2.129 178.776 176.519 0.214 0.000 1.218 277 W CA 1.097 58.610 57.345 0.280 0.000 1.245 277 W CB -0.532 29.121 29.460 0.322 0.000 1.126 277 W HN 0.323 nan 8.180 nan 0.000 0.545 278 G N -1.040 108.035 108.800 0.458 0.000 2.403 278 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 278 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 278 G C 1.102 176.053 174.900 0.085 0.000 1.154 278 G CA 0.473 45.675 45.100 0.171 0.000 0.784 278 G HN 0.218 nan 8.290 nan 0.000 0.538 279 Y N 0.253 120.680 120.300 0.211 0.000 2.395 279 Y HA 0.088 4.638 4.550 0.000 0.000 0.293 279 Y C 2.801 178.798 175.900 0.163 0.000 1.123 279 Y CA 0.873 59.083 58.100 0.184 0.000 1.227 279 Y CB -0.074 38.432 38.460 0.077 0.000 1.012 279 Y HN 0.046 nan 8.280 nan 0.000 0.552 280 R N 0.890 121.515 120.500 0.209 0.000 2.112 280 R HA -0.199 4.142 4.340 0.000 0.000 0.242 280 R C -0.839 175.445 176.300 -0.028 0.000 1.137 280 R CA 2.183 58.317 56.100 0.057 0.000 0.944 280 R CB -1.486 28.840 30.300 0.044 0.000 0.857 280 R HN 0.226 nan 8.270 nan 0.000 0.435 281 P HA -0.120 nan 4.420 nan 0.000 0.221 281 P C 0.902 177.999 177.300 -0.337 0.000 1.150 281 P CA 1.299 64.252 63.100 -0.245 0.000 0.800 281 P CB -0.201 31.264 31.700 -0.391 0.000 0.787 282 F N -0.691 119.200 119.950 -0.099 0.000 2.456 282 F HA 0.043 4.570 4.527 0.000 0.000 0.298 282 F C 2.439 178.156 175.800 -0.139 0.000 1.104 282 F CA 0.710 58.651 58.000 -0.098 0.000 1.435 282 F CB -0.949 38.000 39.000 -0.085 0.000 1.078 282 F HN -0.233 nan 8.300 nan 0.000 0.546 283 L N -0.485 120.691 121.223 -0.079 0.000 2.095 283 L HA -0.086 4.254 4.340 0.000 0.000 0.204 283 L C 2.171 178.736 176.870 -0.509 0.000 1.080 283 L CA 1.201 55.777 54.840 -0.440 0.000 0.759 283 L CB -0.520 41.065 42.059 -0.789 0.000 0.914 283 L HN 0.096 nan 8.230 nan 0.000 0.439 284 E N 0.546 120.546 120.200 -0.333 0.000 2.208 284 E HA -0.160 4.190 4.350 0.000 0.000 0.193 284 E C 1.417 177.963 176.600 -0.091 0.000 0.988 284 E CA 1.094 57.389 56.400 -0.175 0.000 0.828 284 E CB -0.094 29.542 29.700 -0.106 0.000 0.763 284 E HN 0.537 nan 8.360 nan 0.000 0.478 285 N N -0.080 118.555 118.700 -0.109 0.000 2.353 285 N HA -0.007 4.733 4.740 0.000 0.000 0.185 285 N C 1.168 176.661 175.510 -0.028 0.000 1.098 285 N CA 0.948 53.954 53.050 -0.074 0.000 0.872 285 N CB 0.517 38.934 38.487 -0.118 0.000 0.970 285 N HN 0.126 nan 8.380 nan 0.000 0.467 286 G N -0.164 108.627 108.800 -0.015 0.000 2.153 286 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 286 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 286 G C 0.975 175.898 174.900 0.038 0.000 0.994 286 G CA 0.927 46.041 45.100 0.023 0.000 0.698 286 G HN 0.741 nan 8.290 nan 0.000 0.521 287 S N -1.131 114.604 115.700 0.058 0.000 2.414 287 S HA 0.359 4.829 4.470 0.000 0.000 0.227 287 S C 1.130 175.778 174.600 0.079 0.000 1.022 287 S CA 0.571 58.820 58.200 0.082 0.000 0.958 287 S CB 0.184 63.459 63.200 0.125 0.000 0.797 287 S HN 0.558 nan 8.310 nan 0.000 0.493 288 L N 1.509 122.781 121.223 0.082 0.000 2.325 288 L HA 0.447 4.787 4.340 0.000 0.000 0.279 288 L C 0.701 177.571 176.870 0.001 0.000 1.054 288 L CA -0.520 54.336 54.840 0.027 0.000 0.804 288 L CB 1.834 43.901 42.059 0.014 0.000 1.200 288 L HN 0.128 nan 8.230 nan 0.000 0.436 289 S N 0.979 116.652 115.700 -0.045 0.000 2.499 289 S HA 0.166 4.636 4.470 0.000 0.000 0.225 289 S C 0.247 174.765 174.600 -0.137 0.000 1.050 289 S CA -0.027 58.131 58.200 -0.071 0.000 0.928 289 S CB 0.750 63.901 63.200 -0.081 0.000 0.803 289 S HN 0.337 nan 8.310 nan 0.000 0.506 290 V N 3.656 123.436 119.914 -0.222 0.000 2.531 290 V HA 0.532 4.652 4.120 0.000 0.000 0.301 290 V C -0.579 175.384 176.094 -0.217 0.000 1.034 290 V CA -1.020 61.084 62.300 -0.327 0.000 0.865 290 V CB 1.521 32.884 31.823 -0.767 0.000 0.995 290 V HN 0.390 nan 8.190 nan 0.000 0.424 291 I N 2.060 122.551 120.570 -0.133 0.000 2.460 291 I HA 0.668 4.838 4.170 0.000 0.000 0.298 291 I C -0.197 175.906 176.117 -0.022 0.000 0.989 291 I CA -0.373 60.902 61.300 -0.043 0.000 1.173 291 I CB 1.659 39.630 38.000 -0.048 0.000 1.338 291 I HN 0.611 nan 8.210 nan 0.000 0.456 292 Q N 4.913 124.752 119.800 0.065 0.000 2.656 292 Q HA 0.363 4.703 4.340 0.000 0.000 0.389 292 Q C -2.533 173.583 176.000 0.194 0.000 0.883 292 Q CA -1.763 54.114 55.803 0.123 0.000 1.056 292 Q CB 0.732 29.555 28.738 0.141 0.000 1.391 292 Q HN 0.528 nan 8.270 nan 0.000 0.399 293 P HA -0.058 nan 4.420 nan 0.000 0.271 293 P C -0.548 176.908 177.300 0.258 0.000 1.216 293 P CA 0.107 63.354 63.100 0.245 0.000 0.776 293 P CB 1.031 32.812 31.700 0.135 0.000 0.881 294 D N 2.416 123.002 120.400 0.310 0.000 2.280 294 D HA 0.143 4.783 4.640 0.000 0.000 0.243 294 D C 1.371 177.838 176.300 0.278 0.000 1.129 294 D CA -0.468 53.741 54.000 0.347 0.000 0.848 294 D CB 0.768 41.839 40.800 0.452 0.000 1.107 294 D HN 0.200 nan 8.370 nan 0.000 0.471 295 I N 2.345 123.046 120.570 0.219 0.000 2.361 295 I HA -0.268 3.902 4.170 0.000 0.000 0.251 295 I C 2.196 178.436 176.117 0.205 0.000 1.133 295 I CA 0.685 62.095 61.300 0.184 0.000 1.413 295 I CB 0.077 38.146 38.000 0.115 0.000 1.073 295 I HN 0.472 nan 8.210 nan 0.000 0.424 296 C N -0.242 119.181 119.300 0.206 0.000 2.539 296 C HA 0.021 4.481 4.460 0.000 0.000 0.268 296 C C 2.520 177.616 174.990 0.175 0.000 1.395 296 C CA 0.810 59.936 59.018 0.181 0.000 1.757 296 C CB -1.050 26.789 27.740 0.164 0.000 1.851 296 C HN 0.508 nan 8.230 nan 0.000 0.545 297 T N -1.682 113.004 114.554 0.221 0.000 3.026 297 T HA 0.023 4.373 4.350 0.000 0.000 0.245 297 T C 1.150 176.008 174.700 0.263 0.000 1.004 297 T CA 0.593 62.806 62.100 0.189 0.000 1.069 297 T CB -0.052 68.941 68.868 0.209 0.000 1.005 297 T HN 0.474 nan 8.240 nan 0.000 0.472 298 C N 1.850 121.388 119.300 0.397 0.000 2.778 298 C HA 0.702 5.162 4.460 0.000 0.000 0.294 298 C C 1.919 177.332 174.990 0.706 0.000 1.331 298 C CA -0.290 59.071 59.018 0.572 0.000 1.741 298 C CB -0.947 27.122 27.740 0.550 0.000 2.106 298 C HN 0.827 nan 8.230 nan 0.000 0.603 299 G N -0.412 108.770 108.800 0.637 0.000 2.559 299 G HA2 0.404 4.364 3.960 0.000 0.000 0.202 299 G HA3 0.404 4.364 3.960 0.000 0.000 0.202 299 G C 0.388 175.643 174.900 0.591 0.000 0.992 299 G CA 0.140 45.719 45.100 0.799 0.000 0.764 299 G HN 1.412 nan 8.290 nan 0.000 0.525 300 G N -0.553 108.477 108.800 0.382 0.000 2.660 300 G HA2 -0.023 3.937 3.960 0.000 0.000 0.247 300 G HA3 -0.023 3.937 3.960 0.000 0.000 0.247 300 G C 0.845 175.829 174.900 0.140 0.000 1.328 300 G CA -0.034 45.230 45.100 0.272 0.000 0.884 300 G HN 0.883 nan 8.290 nan 0.000 0.531 301 I N 0.497 121.078 120.570 0.017 0.000 2.233 301 I HA -0.109 4.061 4.170 0.000 0.000 0.243 301 I C 3.094 179.058 176.117 -0.255 0.000 1.093 301 I CA 2.171 63.302 61.300 -0.281 0.000 1.380 301 I CB -0.640 36.875 38.000 -0.809 0.000 1.067 301 I HN 0.694 nan 8.210 nan 0.000 0.413 302 T N -0.070 114.492 114.554 0.014 0.000 2.665 302 T HA -0.270 4.080 4.350 0.000 0.000 0.268 302 T C 1.818 176.410 174.700 -0.180 0.000 1.035 302 T CA 2.004 64.150 62.100 0.076 0.000 1.151 302 T CB -0.235 68.723 68.868 0.149 0.000 0.862 302 T HN 0.299 nan 8.240 nan 0.000 0.438 303 E N 0.393 120.440 120.200 -0.254 0.000 2.122 303 E HA 0.007 4.357 4.350 0.000 0.000 0.190 303 E C 2.111 178.667 176.600 -0.074 0.000 0.977 303 E CA 0.403 56.618 56.400 -0.307 0.000 0.820 303 E CB -0.369 29.163 29.700 -0.281 0.000 0.770 303 E HN 0.232 nan 8.360 nan 0.000 0.462 304 V N 1.070 120.986 119.914 0.003 0.000 2.427 304 V HA -0.205 3.915 4.120 0.000 0.000 0.248 304 V C 2.284 178.337 176.094 -0.069 0.000 1.051 304 V CA 1.796 64.098 62.300 0.003 0.000 1.048 304 V CB -0.521 31.332 31.823 0.051 0.000 0.666 304 V HN 0.199 nan 8.190 nan 0.000 0.456 305 K N 1.181 121.516 120.400 -0.107 0.000 2.044 305 K HA -0.216 4.104 4.320 0.000 0.000 0.210 305 K C 2.031 178.577 176.600 -0.090 0.000 1.049 305 K CA 1.805 58.025 56.287 -0.112 0.000 0.927 305 K CB -0.373 32.041 32.500 -0.144 0.000 0.713 305 K HN 0.441 nan 8.250 nan 0.000 0.443 306 K N -0.106 120.232 120.400 -0.103 0.000 2.097 306 K HA -0.062 4.258 4.320 0.000 0.000 0.206 306 K C 2.201 178.748 176.600 -0.089 0.000 1.049 306 K CA 1.623 57.849 56.287 -0.101 0.000 0.933 306 K CB -0.250 32.160 32.500 -0.151 0.000 0.717 306 K HN 0.153 nan 8.250 nan 0.000 0.442 307 I N 0.962 121.475 120.570 -0.096 0.000 2.163 307 I HA -0.379 3.791 4.170 0.000 0.000 0.243 307 I C 2.429 178.457 176.117 -0.148 0.000 1.085 307 I CA 1.090 62.303 61.300 -0.145 0.000 1.347 307 I CB -0.437 37.414 38.000 -0.247 0.000 1.044 307 I HN 0.258 nan 8.210 nan 0.000 0.408 308 C N 0.656 119.885 119.300 -0.119 0.000 2.413 308 C HA -0.175 4.285 4.460 0.000 0.000 0.276 308 C C 2.466 177.440 174.990 -0.027 0.000 1.248 308 C CA 0.810 59.781 59.018 -0.078 0.000 1.742 308 C CB -1.077 26.625 27.740 -0.064 0.000 2.017 308 C HN 0.536 nan 8.230 nan 0.000 0.481 309 D N 0.198 120.583 120.400 -0.024 0.000 2.097 309 D HA -0.156 4.484 4.640 0.000 0.000 0.195 309 D C 2.007 178.346 176.300 0.066 0.000 0.989 309 D CA 1.131 55.141 54.000 0.017 0.000 0.827 309 D CB -0.581 40.216 40.800 -0.005 0.000 0.966 309 D HN 0.481 nan 8.370 nan 0.000 0.456 310 M N 0.707 120.332 119.600 0.040 0.000 2.080 310 M HA -0.188 4.292 4.480 0.000 0.000 0.260 310 M C 2.032 178.447 176.300 0.191 0.000 1.068 310 M CA 1.843 57.199 55.300 0.093 0.000 1.109 310 M CB 0.043 32.675 32.600 0.054 0.000 1.342 310 M HN 0.015 nan 8.290 nan 0.000 0.405 311 A N -1.258 121.641 122.820 0.132 0.000 1.972 311 A HA -0.251 4.069 4.320 0.000 0.000 0.219 311 A C 1.779 179.500 177.584 0.228 0.000 1.169 311 A CA 2.043 54.184 52.037 0.174 0.000 0.635 311 A CB -1.179 17.843 19.000 0.037 0.000 0.810 311 A HN 0.729 nan 8.150 nan 0.000 0.446 312 H N 0.128 119.232 119.070 0.056 0.000 2.422 312 H HA -0.093 4.463 4.556 0.000 0.000 0.298 312 H C 1.765 177.091 175.328 -0.003 0.000 1.098 312 H CA 1.761 57.824 56.048 0.024 0.000 1.315 312 H CB -0.325 29.439 29.762 0.005 0.000 1.382 312 H HN 0.168 nan 8.280 nan 0.000 0.523 313 V N -0.294 119.591 119.914 -0.048 0.000 2.594 313 V HA -0.252 3.868 4.120 0.000 0.000 0.253 313 V C 1.115 176.941 176.094 -0.448 0.000 1.069 313 V CA 1.721 63.839 62.300 -0.302 0.000 1.082 313 V CB -0.726 30.868 31.823 -0.383 0.000 0.680 313 V HN 0.484 nan 8.190 nan 0.000 0.469 314 Y N -0.813 119.462 120.300 -0.041 0.000 2.607 314 Y HA 0.326 4.876 4.550 0.000 0.000 0.266 314 Y C 0.658 176.539 175.900 -0.030 0.000 1.178 314 Y CA -0.692 57.392 58.100 -0.026 0.000 1.226 314 Y CB -0.144 38.319 38.460 0.004 0.000 1.144 314 Y HN 0.218 nan 8.280 nan 0.000 0.528 315 D N 0.370 120.789 120.400 0.031 0.000 2.800 315 D HA -0.168 4.472 4.640 0.000 0.000 0.232 315 D C -0.648 175.687 176.300 0.058 0.000 1.137 315 D CA 0.624 54.632 54.000 0.012 0.000 0.718 315 D CB -0.624 40.170 40.800 -0.010 0.000 1.084 315 D HN 0.173 nan 8.370 nan 0.000 0.432 316 K N 0.205 120.662 120.400 0.096 0.000 2.143 316 K HA 0.571 4.891 4.320 0.000 0.000 0.272 316 K C 0.934 177.561 176.600 0.045 0.000 1.001 316 K CA -0.429 55.887 56.287 0.048 0.000 0.915 316 K CB 1.154 33.680 32.500 0.042 0.000 1.047 316 K HN 0.241 nan 8.250 nan 0.000 0.458 317 T N -2.443 112.095 114.554 -0.026 0.000 2.936 317 T HA 0.599 4.949 4.350 0.000 0.000 0.282 317 T C -0.051 174.598 174.700 -0.084 0.000 1.003 317 T CA -0.842 61.233 62.100 -0.042 0.000 1.005 317 T CB 1.247 70.067 68.868 -0.080 0.000 1.097 317 T HN 0.147 nan 8.240 nan 0.000 0.532 318 V N 1.954 121.834 119.914 -0.056 0.000 2.483 318 V HA 0.467 4.587 4.120 0.000 0.000 0.297 318 V C -0.414 175.686 176.094 0.010 0.000 1.027 318 V CA -0.765 61.526 62.300 -0.015 0.000 0.855 318 V CB 1.484 33.336 31.823 0.049 0.000 0.995 318 V HN 0.981 nan 8.190 nan 0.000 0.424 319 Q N 5.128 124.939 119.800 0.018 0.000 2.394 319 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 319 Q C -0.745 175.352 176.000 0.161 0.000 1.021 319 Q CA -0.759 55.125 55.803 0.135 0.000 0.805 319 Q CB 1.282 30.144 28.738 0.207 0.000 1.226 319 Q HN 0.611 nan 8.270 nan 0.000 0.476 320 I N 4.209 124.888 120.570 0.182 0.000 2.752 320 I HA -0.104 4.066 4.170 0.000 0.000 0.289 320 I C 0.889 177.087 176.117 0.135 0.000 1.197 320 I CA 0.525 61.913 61.300 0.146 0.000 1.432 320 I CB -0.224 37.848 38.000 0.119 0.000 1.359 320 I HN 0.599 nan 8.210 nan 0.000 0.571 321 H N 6.835 125.976 119.070 0.119 0.000 2.848 321 H HA 0.309 4.865 4.556 0.000 0.000 0.317 321 H C -1.331 174.089 175.328 0.153 0.000 1.046 321 H CA -0.149 55.990 56.048 0.150 0.000 1.470 321 H CB 1.008 30.885 29.762 0.192 0.000 1.483 321 H HN 0.300 nan 8.280 nan 0.000 0.548 322 V N 6.241 125.896 119.914 -0.432 0.000 2.447 322 V HA 0.137 4.257 4.120 0.000 0.000 0.292 322 V C -0.399 175.619 176.094 -0.127 0.000 1.021 322 V CA -0.671 61.520 62.300 -0.181 0.000 0.850 322 V CB 1.270 33.024 31.823 -0.114 0.000 1.005 322 V HN 0.895 nan 8.190 nan 0.000 0.426 323 C N 4.596 123.910 119.300 0.023 0.000 3.432 323 C HA 0.787 5.247 4.460 0.000 0.000 0.242 323 C C 0.665 175.961 174.990 0.509 0.000 1.152 323 C CA 0.419 59.540 59.018 0.171 0.000 1.242 323 C CB -0.758 26.991 27.740 0.016 0.000 1.802 323 C HN 1.112 nan 8.230 nan 0.000 0.577 324 G N 1.067 110.193 108.800 0.544 0.000 2.933 324 G HA2 0.687 4.647 3.960 0.000 0.000 0.203 324 G HA3 0.687 4.647 3.960 0.000 0.000 0.203 324 G C 0.163 175.471 174.900 0.679 0.000 1.170 324 G CA 0.315 45.742 45.100 0.545 0.000 0.880 324 G HN 0.832 nan 8.290 nan 0.000 0.573 325 G N -0.524 108.550 108.800 0.457 0.000 2.563 325 G HA2 0.485 4.445 3.960 0.000 0.000 0.283 325 G HA3 0.485 4.445 3.960 0.000 0.000 0.283 325 G C -1.325 173.763 174.900 0.312 0.000 1.309 325 G CA -0.526 44.831 45.100 0.428 0.000 1.022 325 G HN 0.290 nan 8.290 nan 0.000 0.501 326 P HA -0.097 nan 4.420 nan 0.000 0.217 326 P C 1.848 179.275 177.300 0.211 0.000 1.148 326 P CA 0.825 64.060 63.100 0.225 0.000 0.828 326 P CB 0.134 31.956 31.700 0.202 0.000 0.783 327 I N -1.325 119.365 120.570 0.200 0.000 2.252 327 I HA -0.227 3.943 4.170 0.000 0.000 0.245 327 I C 2.475 178.696 176.117 0.174 0.000 1.102 327 I CA 1.453 62.866 61.300 0.188 0.000 1.385 327 I CB -0.663 37.451 38.000 0.189 0.000 1.064 327 I HN 0.018 nan 8.210 nan 0.000 0.414 328 S N 0.106 115.915 115.700 0.181 0.000 2.359 328 S HA -0.230 4.240 4.470 0.000 0.000 0.224 328 S C 2.097 176.780 174.600 0.138 0.000 1.035 328 S CA 2.415 60.715 58.200 0.168 0.000 1.018 328 S CB -0.325 62.993 63.200 0.196 0.000 0.876 328 S HN 0.417 nan 8.310 nan 0.000 0.448 329 T N 1.858 116.494 114.554 0.137 0.000 2.746 329 T HA -0.016 4.335 4.350 0.000 0.000 0.267 329 T C 2.022 176.711 174.700 -0.018 0.000 1.039 329 T CA 1.376 63.524 62.100 0.080 0.000 1.142 329 T CB -0.701 68.215 68.868 0.080 0.000 0.866 329 T HN 0.540 nan 8.240 nan 0.000 0.444 330 A N 1.468 124.301 122.820 0.023 0.000 1.858 330 A HA -0.086 4.234 4.320 0.000 0.000 0.216 330 A C 2.663 180.282 177.584 0.059 0.000 1.190 330 A CA 2.034 54.051 52.037 -0.034 0.000 0.617 330 A CB -1.154 17.905 19.000 0.097 0.000 0.827 330 A HN 0.507 nan 8.150 nan 0.000 0.443 331 V N -2.307 117.687 119.914 0.135 0.000 2.490 331 V HA -0.056 4.064 4.120 0.000 0.000 0.250 331 V C 2.484 178.627 176.094 0.081 0.000 1.061 331 V CA 1.930 64.317 62.300 0.145 0.000 1.064 331 V CB -1.455 30.429 31.823 0.102 0.000 0.670 331 V HN 0.544 nan 8.190 nan 0.000 0.461 332 A N 0.854 123.710 122.820 0.059 0.000 1.902 332 A HA -0.021 4.299 4.320 0.000 0.000 0.217 332 A C 2.253 179.831 177.584 -0.010 0.000 1.181 332 A CA 2.085 54.159 52.037 0.061 0.000 0.623 332 A CB -0.698 18.370 19.000 0.113 0.000 0.818 332 A HN 0.587 nan 8.150 nan 0.000 0.443 333 L N -1.223 119.914 121.223 -0.143 0.000 2.042 333 L HA -0.224 4.116 4.340 0.000 0.000 0.210 333 L C 2.702 179.379 176.870 -0.322 0.000 1.076 333 L CA 1.417 56.047 54.840 -0.350 0.000 0.749 333 L CB -0.838 40.881 42.059 -0.567 0.000 0.893 333 L HN 0.488 nan 8.230 nan 0.000 0.432 334 H N -1.088 117.902 119.070 -0.133 0.000 2.321 334 H HA -0.188 4.368 4.556 0.000 0.000 0.300 334 H C 2.227 177.512 175.328 -0.072 0.000 1.087 334 H CA 1.894 57.910 56.048 -0.054 0.000 1.319 334 H CB -0.126 29.625 29.762 -0.020 0.000 1.379 334 H HN 0.238 nan 8.280 nan 0.000 0.501 335 M N 1.338 120.955 119.600 0.029 0.000 2.086 335 M HA -0.137 4.343 4.480 0.000 0.000 0.261 335 M C 1.898 178.155 176.300 -0.072 0.000 1.067 335 M CA 1.665 56.946 55.300 -0.032 0.000 1.116 335 M CB -0.171 32.413 32.600 -0.027 0.000 1.348 335 M HN 0.140 nan 8.290 nan 0.000 0.407 336 E N -1.470 118.648 120.200 -0.137 0.000 2.333 336 E HA -0.139 4.211 4.350 0.000 0.000 0.198 336 E C 1.628 177.937 176.600 -0.484 0.000 1.007 336 E CA 1.443 57.632 56.400 -0.352 0.000 0.845 336 E CB -0.117 29.252 29.700 -0.552 0.000 0.766 336 E HN 0.562 nan 8.360 nan 0.000 0.507 337 T N 0.097 114.463 114.554 -0.312 0.000 2.937 337 T HA 0.018 4.368 4.350 0.000 0.000 0.260 337 T C 1.906 176.525 174.700 -0.135 0.000 1.051 337 T CA 0.926 62.860 62.100 -0.277 0.000 1.141 337 T CB 0.056 68.724 68.868 -0.332 0.000 0.879 337 T HN 0.219 nan 8.240 nan 0.000 0.459 338 A N 1.757 124.548 122.820 -0.048 0.000 1.898 338 A HA 0.271 4.591 4.320 0.000 0.000 0.214 338 A C 1.220 178.793 177.584 -0.019 0.000 1.183 338 A CA 0.167 52.210 52.037 0.010 0.000 0.622 338 A CB -0.718 18.307 19.000 0.042 0.000 0.824 338 A HN 0.673 nan 8.150 nan 0.000 0.444 339 I N -2.281 118.269 120.570 -0.035 0.000 2.634 339 I HA 0.208 4.378 4.170 0.000 0.000 0.284 339 I C -1.524 174.571 176.117 -0.037 0.000 1.124 339 I CA -1.709 59.567 61.300 -0.040 0.000 1.417 339 I CB 0.545 38.529 38.000 -0.026 0.000 1.396 339 I HN -0.031 nan 8.210 nan 0.000 0.571 340 P HA -0.155 nan 4.420 nan 0.000 0.218 340 P C 0.241 177.495 177.300 -0.077 0.000 1.149 340 P CA 1.313 64.344 63.100 -0.115 0.000 0.817 340 P CB -0.201 31.351 31.700 -0.247 0.000 0.785 341 N N -0.378 118.249 118.700 -0.120 0.000 2.558 341 N HA 0.042 4.782 4.740 0.000 0.000 0.281 341 N C -0.506 175.049 175.510 0.077 0.000 1.219 341 N CA -0.806 52.229 53.050 -0.026 0.000 0.942 341 N CB -1.009 37.457 38.487 -0.035 0.000 1.241 341 N HN 0.038 nan 8.380 nan 0.000 0.511 342 F N 0.488 120.429 119.950 -0.016 0.000 2.418 342 F HA 0.297 4.824 4.527 0.000 0.000 0.341 342 F C 1.055 176.893 175.800 0.063 0.000 1.120 342 F CA -0.540 57.474 58.000 0.025 0.000 1.232 342 F CB 1.436 40.453 39.000 0.027 0.000 1.175 342 F HN -0.110 nan 8.300 nan 0.000 0.569 343 V N 6.448 125.851 119.914 -0.852 0.000 2.854 343 V HA 0.459 4.579 4.120 0.000 0.000 0.236 343 V C -0.192 175.383 176.094 -0.865 0.000 1.157 343 V CA 0.602 62.525 62.300 -0.628 0.000 1.187 343 V CB 0.279 31.983 31.823 -0.198 0.000 0.949 343 V HN 0.733 nan 8.190 nan 0.000 0.488 344 I N -0.928 119.091 120.570 -0.918 0.000 2.882 344 I HA 0.389 4.559 4.170 0.000 0.000 0.298 344 I C -1.513 174.785 176.117 0.301 0.000 1.462 344 I CA -0.857 60.378 61.300 -0.109 0.000 1.000 344 I CB 2.133 40.315 38.000 0.304 0.000 1.340 344 I HN 0.464 nan 8.210 nan 0.000 0.462 345 H N 4.424 123.724 119.070 0.383 0.000 2.472 345 H HA 0.434 4.990 4.556 0.000 0.000 0.338 345 H C -1.048 174.196 175.328 -0.140 0.000 1.133 345 H CA -0.407 55.796 56.048 0.258 0.000 1.216 345 H CB 1.618 31.551 29.762 0.286 0.000 1.497 345 H HN 0.528 nan 8.280 nan 0.000 0.500 346 E N 4.757 124.555 120.200 -0.671 0.000 2.167 346 E HA 0.262 4.612 4.350 0.000 0.000 0.284 346 E C -1.510 174.786 176.600 -0.506 0.000 1.016 346 E CA -0.933 54.884 56.400 -0.972 0.000 0.817 346 E CB 0.705 30.058 29.700 -0.577 0.000 1.080 346 E HN 0.458 nan 8.360 nan 0.000 0.397 347 L N 6.306 127.277 121.223 -0.420 0.000 2.298 347 L HA 0.319 4.659 4.340 0.000 0.000 0.284 347 L C -0.978 175.842 176.870 -0.083 0.000 1.013 347 L CA -0.483 54.331 54.840 -0.045 0.000 0.824 347 L CB 1.090 43.228 42.059 0.132 0.000 1.221 347 L HN 0.613 nan 8.230 nan 0.000 0.418 348 H N 3.808 122.870 119.070 -0.015 0.000 2.511 348 H HA 0.245 4.801 4.556 0.000 0.000 0.346 348 H C 0.499 175.761 175.328 -0.110 0.000 1.128 348 H CA -0.350 55.707 56.048 0.015 0.000 1.342 348 H CB 1.662 31.381 29.762 -0.070 0.000 1.470 348 H HN 0.648 nan 8.280 nan 0.000 0.546 349 R N 1.782 122.287 120.500 0.009 0.000 2.083 349 R HA -0.193 4.148 4.340 0.000 0.000 0.237 349 R C 1.933 178.058 176.300 -0.291 0.000 1.137 349 R CA 1.934 57.773 56.100 -0.435 0.000 0.951 349 R CB -0.370 29.614 30.300 -0.528 0.000 0.851 349 R HN 0.711 nan 8.270 nan 0.000 0.434 350 Y N -1.361 118.834 120.300 -0.175 0.000 2.333 350 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 350 Y C 1.879 177.750 175.900 -0.049 0.000 1.144 350 Y CA 0.631 58.592 58.100 -0.231 0.000 1.228 350 Y CB -0.674 37.386 38.460 -0.667 0.000 0.985 350 Y HN 0.014 nan 8.280 nan 0.000 0.542 351 A N 1.185 123.442 122.820 -0.937 0.000 2.067 351 A HA 0.017 4.337 4.320 0.000 0.000 0.219 351 A C 2.004 179.523 177.584 -0.108 0.000 1.158 351 A CA 1.349 53.070 52.037 -0.527 0.000 0.661 351 A CB -0.953 17.770 19.000 -0.461 0.000 0.801 351 A HN 0.603 nan 8.150 nan 0.000 0.452 352 L N -0.640 120.519 121.223 -0.106 0.000 2.509 352 L HA 0.188 4.528 4.340 0.000 0.000 0.222 352 L C 0.285 177.146 176.870 -0.015 0.000 1.123 352 L CA -0.147 54.670 54.840 -0.038 0.000 0.856 352 L CB -0.275 41.735 42.059 -0.080 0.000 0.985 352 L HN 0.238 nan 8.230 nan 0.000 0.456 353 L N -0.259 120.979 121.223 0.024 0.000 2.357 353 L HA 0.162 4.502 4.340 0.000 0.000 0.273 353 L C 1.525 178.416 176.870 0.035 0.000 1.080 353 L CA -0.448 54.420 54.840 0.047 0.000 0.803 353 L CB 1.042 43.180 42.059 0.132 0.000 1.174 353 L HN 0.044 nan 8.230 nan 0.000 0.443 354 E N 1.910 122.090 120.200 -0.033 0.000 2.086 354 E HA -0.206 4.144 4.350 0.000 0.000 0.200 354 E C -0.795 175.718 176.600 -0.145 0.000 1.012 354 E CA 1.658 58.014 56.400 -0.073 0.000 0.812 354 E CB -0.960 28.691 29.700 -0.082 0.000 0.743 354 E HN 0.618 nan 8.360 nan 0.000 0.453 355 P HA -0.092 nan 4.420 nan 0.000 0.222 355 P C 0.983 178.039 177.300 -0.405 0.000 1.147 355 P CA 1.121 63.870 63.100 -0.585 0.000 0.790 355 P CB -0.001 30.907 31.700 -1.320 0.000 0.780 356 N N -0.843 117.816 118.700 -0.069 0.000 2.148 356 N HA -0.108 4.632 4.740 0.000 0.000 0.186 356 N C 1.662 177.274 175.510 0.171 0.000 1.031 356 N CA 2.032 55.266 53.050 0.307 0.000 0.848 356 N CB -0.831 37.972 38.487 0.527 0.000 1.005 356 N HN 0.039 nan 8.380 nan 0.000 0.427 357 T N -1.420 113.192 114.554 0.096 0.000 2.951 357 T HA -0.166 4.184 4.350 0.000 0.000 0.268 357 T C 1.634 176.348 174.700 0.024 0.000 1.073 357 T CA 1.252 63.393 62.100 0.068 0.000 1.134 357 T CB -0.505 68.388 68.868 0.041 0.000 0.884 357 T HN 0.510 nan 8.240 nan 0.000 0.479 358 Q N 1.728 121.525 119.800 -0.005 0.000 2.435 358 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 358 Q C 2.039 178.027 176.000 -0.021 0.000 0.956 358 Q CA 1.397 57.181 55.803 -0.031 0.000 0.917 358 Q CB -0.864 27.842 28.738 -0.053 0.000 0.997 358 Q HN 0.698 nan 8.270 nan 0.000 0.497 359 T N -2.272 112.292 114.554 0.017 0.000 2.915 359 T HA 0.002 4.352 4.350 0.000 0.000 0.269 359 T C 0.911 175.614 174.700 0.004 0.000 1.071 359 T CA 0.492 62.613 62.100 0.035 0.000 1.132 359 T CB -0.271 68.658 68.868 0.101 0.000 0.878 359 T HN 0.297 nan 8.240 nan 0.000 0.479 360 C N 0.427 119.718 119.300 -0.014 0.000 2.667 360 C HA 0.539 4.999 4.460 0.000 0.000 0.323 360 C C 1.660 176.559 174.990 -0.153 0.000 1.214 360 C CA -1.079 57.901 59.018 -0.064 0.000 1.721 360 C CB 2.247 29.993 27.740 0.010 0.000 2.275 360 C HN 0.378 nan 8.230 nan 0.000 0.491 361 K N -0.204 120.022 120.400 -0.289 0.000 2.155 361 K HA -0.015 4.305 4.320 0.000 0.000 0.203 361 K C -0.589 175.602 176.600 -0.681 0.000 1.052 361 K CA 1.528 57.478 56.287 -0.561 0.000 0.948 361 K CB 0.057 32.035 32.500 -0.870 0.000 0.728 361 K HN 0.601 nan 8.250 nan 0.000 0.448 362 Y N -0.670 119.551 120.300 -0.131 0.000 2.485 362 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 362 Y C -0.317 175.360 175.900 -0.371 0.000 0.998 362 Y CA -1.623 56.310 58.100 -0.278 0.000 1.059 362 Y CB 1.235 39.481 38.460 -0.357 0.000 1.234 362 Y HN -0.210 nan 8.280 nan 0.000 0.461 363 N N 1.679 120.205 118.700 -0.290 0.000 2.626 363 N HA 0.237 4.977 4.740 0.000 0.000 0.249 363 N C -2.095 173.260 175.510 -0.259 0.000 1.021 363 N CA -0.715 52.213 53.050 -0.203 0.000 0.886 363 N CB 0.051 38.487 38.487 -0.084 0.000 1.149 363 N HN 0.432 nan 8.380 nan 0.000 0.517 364 Y N 2.990 123.372 120.300 0.136 0.000 2.383 364 Y HA 0.445 4.995 4.550 0.000 0.000 0.344 364 Y C 0.258 176.291 175.900 0.221 0.000 0.986 364 Y CA -0.490 57.703 58.100 0.154 0.000 1.175 364 Y CB 0.859 39.402 38.460 0.138 0.000 1.152 364 Y HN 0.193 nan 8.280 nan 0.000 0.511 365 L N 6.105 127.476 121.223 0.247 0.000 2.370 365 L HA 0.606 4.946 4.340 0.000 0.000 0.266 365 L C -2.338 174.429 176.870 -0.171 0.000 1.002 365 L CA -2.297 52.585 54.840 0.070 0.000 0.818 365 L CB 2.614 44.686 42.059 0.022 0.000 1.325 365 L HN 0.402 nan 8.230 nan 0.000 0.418 366 P HA 0.273 nan 4.420 nan 0.000 0.277 366 P C -1.509 175.639 177.300 -0.253 0.000 1.240 366 P CA -0.549 62.194 63.100 -0.595 0.000 0.798 366 P CB 1.134 32.407 31.700 -0.712 0.000 0.979 367 K N 2.167 122.441 120.400 -0.209 0.000 2.471 367 K HA 0.228 4.548 4.320 0.000 0.000 0.252 367 K C -0.072 176.417 176.600 -0.185 0.000 0.938 367 K CA -0.626 55.567 56.287 -0.157 0.000 0.796 367 K CB 1.201 33.641 32.500 -0.099 0.000 1.161 367 K HN 0.448 nan 8.250 nan 0.000 0.425 368 N N 1.412 119.977 118.700 -0.225 0.000 2.727 368 N HA -0.218 4.522 4.740 0.000 0.000 0.249 368 N C 0.613 175.936 175.510 -0.312 0.000 1.048 368 N CA 1.340 54.239 53.050 -0.250 0.000 0.714 368 N CB -1.058 37.339 38.487 -0.149 0.000 0.959 368 N HN 1.106 nan 8.380 nan 0.000 0.544 369 G N -1.568 106.930 108.800 -0.504 0.000 2.148 369 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 369 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 369 G C 0.020 174.863 174.900 -0.095 0.000 0.981 369 G CA 0.846 45.701 45.100 -0.407 0.000 0.670 369 G HN 0.394 nan 8.290 nan 0.000 0.528 370 M N -0.788 118.735 119.600 -0.128 0.000 2.464 370 M HA 0.557 5.037 4.480 0.000 0.000 0.308 370 M C -0.549 175.686 176.300 -0.108 0.000 1.127 370 M CA -0.832 54.438 55.300 -0.049 0.000 0.913 370 M CB 1.931 34.509 32.600 -0.036 0.000 1.689 370 M HN 0.079 nan 8.290 nan 0.000 0.445 371 Y N 0.442 120.693 120.300 -0.081 0.000 2.453 371 Y HA 0.395 4.945 4.550 0.000 0.000 0.326 371 Y C 0.273 176.085 175.900 -0.147 0.000 1.186 371 Y CA -0.340 57.682 58.100 -0.131 0.000 1.200 371 Y CB 1.677 39.983 38.460 -0.256 0.000 1.247 371 Y HN 0.580 nan 8.280 nan 0.000 0.482 372 E N 0.373 120.618 120.200 0.074 0.000 2.263 372 E HA 0.404 4.754 4.350 0.000 0.000 0.264 372 E C -1.487 175.011 176.600 -0.171 0.000 0.923 372 E CA -1.136 55.226 56.400 -0.065 0.000 0.802 372 E CB 2.780 32.450 29.700 -0.049 0.000 1.228 372 E HN 0.288 nan 8.360 nan 0.000 0.417 373 V N 2.801 122.533 119.914 -0.304 0.000 2.686 373 V HA 0.179 4.299 4.120 0.000 0.000 0.295 373 V C -2.232 173.623 176.094 -0.400 0.000 1.055 373 V CA -1.757 60.261 62.300 -0.469 0.000 1.050 373 V CB 0.900 32.369 31.823 -0.591 0.000 0.984 373 V HN 0.531 nan 8.190 nan 0.000 0.482 374 P HA 0.139 nan 4.420 nan 0.000 0.267 374 P C -0.121 177.202 177.300 0.039 0.000 1.200 374 P CA 0.184 63.046 63.100 -0.397 0.000 0.772 374 P CB 0.367 31.712 31.700 -0.591 0.000 0.855 375 E N 0.948 121.209 120.200 0.101 0.000 2.562 375 E HA 0.154 4.504 4.350 0.000 0.000 0.214 375 E C 0.519 177.181 176.600 0.104 0.000 0.979 375 E CA -0.056 56.448 56.400 0.173 0.000 1.002 375 E CB 0.273 30.055 29.700 0.137 0.000 1.048 375 E HN 0.403 nan 8.360 nan 0.000 0.488 376 L N 2.052 123.310 121.223 0.058 0.000 2.466 376 L HA 0.209 4.549 4.340 0.000 0.000 0.257 376 L C -2.078 174.807 176.870 0.026 0.000 1.189 376 L CA -1.799 53.046 54.840 0.008 0.000 0.813 376 L CB -0.164 41.841 42.059 -0.090 0.000 1.118 376 L HN -0.252 nan 8.230 nan 0.000 0.471 377 P HA 0.035 nan 4.420 nan 0.000 0.265 377 P C 0.363 177.669 177.300 0.010 0.000 1.187 377 P CA 1.005 64.116 63.100 0.019 0.000 0.766 377 P CB 0.472 32.194 31.700 0.037 0.000 0.820 378 G N 3.073 111.857 108.800 -0.026 0.000 2.547 378 G HA2 -0.326 3.634 3.960 0.000 0.000 0.271 378 G HA3 -0.326 3.634 3.960 0.000 0.000 0.271 378 G C 0.892 175.728 174.900 -0.107 0.000 1.209 378 G CA 0.255 45.331 45.100 -0.039 0.000 0.959 378 G HN 0.625 nan 8.290 nan 0.000 0.563 379 I N -0.640 119.913 120.570 -0.028 0.000 3.059 379 I HA 0.446 4.616 4.170 0.000 0.000 0.270 379 I C 1.794 178.015 176.117 0.174 0.000 1.238 379 I CA 1.264 62.548 61.300 -0.026 0.000 1.478 379 I CB -0.264 37.785 38.000 0.083 0.000 1.097 379 I HN 2.387 nan 8.210 nan 0.000 0.455 380 G N 1.293 110.178 108.800 0.142 0.000 2.182 380 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 380 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 380 G C -0.190 174.879 174.900 0.282 0.000 1.042 380 G CA 0.499 45.686 45.100 0.145 0.000 0.775 380 G HN 0.669 nan 8.290 nan 0.000 0.501 381 Q N -0.636 119.336 119.800 0.286 0.000 2.438 381 Q HA 0.665 5.005 4.340 0.000 0.000 0.272 381 Q C -1.108 174.924 176.000 0.052 0.000 0.994 381 Q CA -0.448 55.543 55.803 0.313 0.000 0.887 381 Q CB 1.425 30.345 28.738 0.304 0.000 1.432 381 Q HN 0.436 nan 8.270 nan 0.000 0.392 382 E N 2.046 122.158 120.200 -0.147 0.000 2.363 382 E HA 0.368 4.718 4.350 0.000 0.000 0.281 382 E C -0.853 175.430 176.600 -0.529 0.000 0.953 382 E CA -0.711 55.234 56.400 -0.759 0.000 0.778 382 E CB 1.603 30.878 29.700 -0.708 0.000 1.220 382 E HN 0.561 nan 8.360 nan 0.000 0.431 383 L N 1.941 122.819 121.223 -0.575 0.000 2.506 383 L HA 0.079 4.420 4.340 0.000 0.000 0.281 383 L C 1.074 177.836 176.870 -0.180 0.000 1.228 383 L CA 0.294 55.030 54.840 -0.174 0.000 0.850 383 L CB -0.100 42.005 42.059 0.077 0.000 1.110 383 L HN 0.671 nan 8.230 nan 0.000 0.496 384 T N -1.783 112.708 114.554 -0.106 0.000 2.898 384 T HA 0.067 4.417 4.350 0.000 0.000 0.301 384 T C 1.020 175.702 174.700 -0.029 0.000 1.049 384 T CA -0.836 61.207 62.100 -0.095 0.000 1.095 384 T CB 1.232 70.051 68.868 -0.082 0.000 0.976 384 T HN 0.528 nan 8.240 nan 0.000 0.539 385 E N 0.805 120.991 120.200 -0.023 0.000 2.118 385 E HA -0.194 4.156 4.350 0.000 0.000 0.195 385 E C 1.880 178.485 176.600 0.009 0.000 0.992 385 E CA 1.529 57.935 56.400 0.010 0.000 0.804 385 E CB -0.207 29.495 29.700 0.004 0.000 0.741 385 E HN 0.962 nan 8.360 nan 0.000 0.458 386 E N 0.047 120.242 120.200 -0.008 0.000 2.077 386 E HA -0.139 4.211 4.350 0.000 0.000 0.193 386 E C 1.801 178.403 176.600 0.003 0.000 0.989 386 E CA 1.621 58.017 56.400 -0.006 0.000 0.800 386 E CB 0.133 29.822 29.700 -0.018 0.000 0.746 386 E HN 0.115 nan 8.360 nan 0.000 0.452 387 T N 0.807 115.364 114.554 0.006 0.000 2.777 387 T HA -0.116 4.234 4.350 0.000 0.000 0.266 387 T C 1.853 176.575 174.700 0.037 0.000 1.040 387 T CA 1.356 63.468 62.100 0.021 0.000 1.141 387 T CB -0.108 68.776 68.868 0.026 0.000 0.868 387 T HN 0.210 nan 8.240 nan 0.000 0.444 388 M N 0.521 120.151 119.600 0.049 0.000 2.159 388 M HA -0.078 4.402 4.480 0.000 0.000 0.263 388 M C 2.402 178.726 176.300 0.039 0.000 1.063 388 M CA 1.463 56.801 55.300 0.063 0.000 1.110 388 M CB -0.369 32.287 32.600 0.093 0.000 1.374 388 M HN 0.066 nan 8.290 nan 0.000 0.411 389 K N 1.273 121.690 120.400 0.028 0.000 2.063 389 K HA -0.177 4.143 4.320 0.000 0.000 0.208 389 K C 1.674 178.282 176.600 0.014 0.000 1.048 389 K CA 1.516 57.814 56.287 0.018 0.000 0.928 389 K CB -0.028 32.479 32.500 0.012 0.000 0.713 389 K HN 0.387 nan 8.250 nan 0.000 0.442 390 K N -1.118 119.290 120.400 0.014 0.000 2.387 390 K HA 0.198 4.518 4.320 0.000 0.000 0.198 390 K C -0.406 176.204 176.600 0.015 0.000 1.022 390 K CA -0.055 56.239 56.287 0.012 0.000 1.128 390 K CB 0.935 33.439 32.500 0.007 0.000 0.853 390 K HN -0.200 nan 8.250 nan 0.000 0.523 391 S N 3.269 118.981 115.700 0.021 0.000 2.438 391 S HA 0.320 4.790 4.470 0.000 0.000 0.293 391 S C -2.512 172.097 174.600 0.015 0.000 1.141 391 S CA -1.310 56.903 58.200 0.022 0.000 1.080 391 S CB 1.213 64.433 63.200 0.034 0.000 0.978 391 S HN 0.111 nan 8.310 nan 0.000 0.479 392 P HA 0.176 nan 4.420 nan 0.000 0.264 392 P C -0.727 176.573 177.300 -0.000 0.000 1.193 392 P CA 0.115 63.216 63.100 0.002 0.000 0.763 392 P CB 0.379 32.079 31.700 -0.001 0.000 0.810 393 T N 3.790 118.342 114.554 -0.004 0.000 2.971 393 T HA 0.510 4.860 4.350 0.000 0.000 0.304 393 T C -0.151 174.541 174.700 -0.013 0.000 1.038 393 T CA -0.362 61.734 62.100 -0.007 0.000 1.007 393 T CB 0.695 69.562 68.868 -0.003 0.000 1.055 393 T HN 0.144 nan 8.240 nan 0.000 0.451 394 I N 2.305 122.863 120.570 -0.020 0.000 2.392 394 I HA 0.436 4.606 4.170 0.000 0.000 0.295 394 I C 0.214 176.315 176.117 -0.027 0.000 0.985 394 I CA -0.522 60.764 61.300 -0.023 0.000 1.221 394 I CB 1.810 39.793 38.000 -0.027 0.000 1.366 394 I HN 0.468 nan 8.210 nan 0.000 0.467 395 T N 5.447 119.986 114.554 -0.026 0.000 2.792 395 T HA 0.436 4.786 4.350 0.000 0.000 0.280 395 T C -0.360 174.323 174.700 -0.029 0.000 0.990 395 T CA -0.419 61.664 62.100 -0.029 0.000 0.960 395 T CB 1.575 70.428 68.868 -0.025 0.000 0.939 395 T HN 0.152 nan 8.240 nan 0.000 0.439 396 V N 5.984 125.878 119.914 -0.034 0.000 2.427 396 V HA 0.666 4.786 4.120 0.000 0.000 0.286 396 V C 0.153 176.229 176.094 -0.030 0.000 1.034 396 V CA -0.553 61.729 62.300 -0.031 0.000 0.893 396 V CB 1.094 32.895 31.823 -0.036 0.000 0.982 396 V HN 0.880 nan 8.190 nan 0.000 0.452 397 K N 0.000 120.385 120.400 -0.025 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 397 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543