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 1tas_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.501 174.600 -0.165 0.000 1.055 3 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 S N -0.002 115.607 115.700 -0.153 0.000 2.667 4 S HA 0.593 5.063 4.470 -0.000 0.000 0.292 4 S C 0.389 174.846 174.600 -0.238 0.000 1.108 4 S CA -0.802 57.207 58.200 -0.319 0.000 0.992 4 S CB 0.426 63.485 63.200 -0.234 0.000 1.269 4 S HN 0.816 nan 8.310 nan 0.000 0.528 5 W N -0.222 120.844 121.300 -0.390 0.000 2.418 5 W HA 0.041 4.701 4.660 -0.000 0.000 0.292 5 W C 0.904 177.178 176.519 -0.408 0.000 1.213 5 W CA -0.028 56.869 57.345 -0.747 0.000 1.283 5 W CB -0.025 28.346 29.460 -1.815 0.000 1.119 5 W HN 0.636 nan 8.180 nan 0.000 0.542 6 W N 0.239 121.780 121.300 0.401 0.000 2.966 6 W HA 0.120 4.780 4.660 -0.000 0.000 0.406 6 W C 2.163 178.752 176.519 0.117 0.000 1.027 6 W CA 0.067 57.527 57.345 0.192 0.000 1.930 6 W CB -0.328 29.204 29.460 0.120 0.000 1.144 6 W HN -0.243 nan 8.180 nan 0.000 0.626 7 S N 0.145 116.086 115.700 0.402 0.000 2.382 7 S HA -0.315 4.155 4.470 -0.000 0.000 0.228 7 S C 1.446 176.196 174.600 0.250 0.000 1.027 7 S CA 1.883 60.238 58.200 0.259 0.000 0.991 7 S CB -0.951 62.349 63.200 0.167 0.000 0.823 7 S HN 0.657 nan 8.310 nan 0.000 0.469 8 H N 0.082 119.240 119.070 0.146 0.000 2.546 8 H HA 0.406 4.962 4.556 -0.000 0.000 0.277 8 H C 0.184 175.584 175.328 0.119 0.000 1.004 8 H CA 0.160 56.278 56.048 0.116 0.000 1.231 8 H CB -0.511 29.318 29.762 0.112 0.000 1.382 8 H HN 0.227 nan 8.280 nan 0.000 0.580 9 V N 3.426 123.183 119.914 -0.261 0.000 2.421 9 V HA -0.031 4.088 4.120 -0.000 0.000 0.271 9 V C 0.367 176.424 176.094 -0.061 0.000 1.031 9 V CA -0.008 62.171 62.300 -0.201 0.000 1.032 9 V CB 0.125 31.837 31.823 -0.186 0.000 1.009 9 V HN 0.490 nan 8.190 nan 0.000 0.477 10 E N 3.814 123.992 120.200 -0.037 0.000 2.376 10 E HA 0.381 4.731 4.350 -0.000 0.000 0.254 10 E C -0.219 176.369 176.600 -0.021 0.000 1.213 10 E CA -0.898 55.496 56.400 -0.010 0.000 0.945 10 E CB 0.744 30.448 29.700 0.007 0.000 1.057 10 E HN 0.546 nan 8.360 nan 0.000 0.479 11 M N 1.159 120.753 119.600 -0.010 0.000 2.180 11 M HA 0.285 4.765 4.480 -0.000 0.000 0.358 11 M C -0.264 176.027 176.300 -0.016 0.000 1.233 11 M CA 0.112 55.404 55.300 -0.015 0.000 1.114 11 M CB 1.101 33.698 32.600 -0.006 0.000 1.594 11 M HN 0.482 nan 8.290 nan 0.000 0.467 12 G N 4.846 113.631 108.800 -0.024 0.000 2.412 12 G HA2 0.705 4.665 3.960 -0.000 0.000 0.318 12 G HA3 0.705 4.665 3.960 -0.000 0.000 0.318 12 G C -2.695 172.193 174.900 -0.019 0.000 1.146 12 G CA -1.199 43.887 45.100 -0.024 0.000 0.882 12 G HN 0.605 nan 8.290 nan 0.000 0.501 13 P HA 0.380 nan 4.420 nan 0.000 0.276 13 P C -2.297 174.994 177.300 -0.015 0.000 1.252 13 P CA -1.139 61.954 63.100 -0.011 0.000 0.802 13 P CB 0.224 31.918 31.700 -0.010 0.000 1.035 14 P HA 0.167 nan 4.420 nan 0.000 0.276 14 P C -0.457 176.837 177.300 -0.010 0.000 1.252 14 P CA -0.224 62.873 63.100 -0.005 0.000 0.802 14 P CB 0.476 32.181 31.700 0.008 0.000 1.035 15 D N 1.283 121.675 120.400 -0.013 0.000 2.389 15 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 15 D C -1.488 174.806 176.300 -0.010 0.000 1.128 15 D CA -1.548 52.437 54.000 -0.025 0.000 0.884 15 D CB 0.996 41.776 40.800 -0.033 0.000 1.194 15 D HN 0.081 nan 8.370 nan 0.000 0.441 16 P HA -0.016 nan 4.420 nan 0.000 0.225 16 P C 1.003 178.309 177.300 0.010 0.000 1.148 16 P CA 0.966 64.058 63.100 -0.013 0.000 0.779 16 P CB 0.453 32.133 31.700 -0.034 0.000 0.780 17 I N -2.550 118.026 120.570 0.010 0.000 3.632 17 I HA 0.012 4.182 4.170 -0.000 0.000 0.246 17 I C 1.833 177.988 176.117 0.064 0.000 1.125 17 I CA -0.047 61.287 61.300 0.057 0.000 1.519 17 I CB -0.625 37.437 38.000 0.104 0.000 1.555 17 I HN -0.281 nan 8.210 nan 0.000 0.452 18 L N 1.422 122.677 121.223 0.054 0.000 2.127 18 L HA -0.129 4.210 4.340 -0.000 0.000 0.211 18 L C 2.360 179.251 176.870 0.035 0.000 1.089 18 L CA 2.043 56.913 54.840 0.049 0.000 0.757 18 L CB -1.148 40.938 42.059 0.044 0.000 0.899 18 L HN 0.335 nan 8.230 nan 0.000 0.434 19 G N -1.687 107.130 108.800 0.029 0.000 2.470 19 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 19 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 19 G C 1.605 176.532 174.900 0.045 0.000 1.121 19 G CA 0.873 45.990 45.100 0.029 0.000 0.766 19 G HN 0.292 nan 8.290 nan 0.000 0.553 20 V N 0.926 120.877 119.914 0.062 0.000 2.295 20 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 20 V C 3.088 179.204 176.094 0.036 0.000 1.049 20 V CA 2.318 64.671 62.300 0.090 0.000 1.024 20 V CB -1.037 30.859 31.823 0.121 0.000 0.648 20 V HN 0.358 nan 8.190 nan 0.000 0.447 21 T N -0.589 113.980 114.554 0.025 0.000 2.822 21 T HA -0.239 4.111 4.350 -0.000 0.000 0.270 21 T C 1.781 176.514 174.700 0.055 0.000 1.064 21 T CA 1.721 63.837 62.100 0.027 0.000 1.131 21 T CB -0.229 68.651 68.868 0.021 0.000 0.858 21 T HN 0.602 nan 8.240 nan 0.000 0.483 22 E N 0.700 120.915 120.200 0.025 0.000 2.028 22 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 22 E C 2.569 179.155 176.600 -0.024 0.000 0.988 22 E CA 0.963 57.368 56.400 0.008 0.000 0.799 22 E CB -0.214 29.491 29.700 0.008 0.000 0.755 22 E HN 0.461 nan 8.360 nan 0.000 0.447 23 A N 0.699 123.501 122.820 -0.029 0.000 2.024 23 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 23 A C 1.917 179.313 177.584 -0.313 0.000 1.164 23 A CA 1.148 53.142 52.037 -0.073 0.000 0.643 23 A CB -0.682 18.347 19.000 0.048 0.000 0.806 23 A HN 0.418 nan 8.150 nan 0.000 0.451 24 F N 0.649 120.238 119.950 -0.601 0.000 2.149 24 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 24 F C 1.989 177.572 175.800 -0.362 0.000 1.095 24 F CA 1.728 59.228 58.000 -0.832 0.000 1.276 24 F CB -0.256 38.324 39.000 -0.701 0.000 1.023 24 F HN 0.059 nan 8.300 nan 0.000 0.480 25 K N 0.439 120.672 120.400 -0.278 0.000 2.189 25 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 25 K C 1.381 177.808 176.600 -0.289 0.000 1.046 25 K CA 1.913 58.022 56.287 -0.297 0.000 0.928 25 K CB -0.442 32.005 32.500 -0.090 0.000 0.720 25 K HN 0.383 nan 8.250 nan 0.000 0.458 26 R N 0.869 121.238 120.500 -0.218 0.000 2.568 26 R HA 0.098 4.438 4.340 -0.000 0.000 0.288 26 R C -0.275 175.949 176.300 -0.127 0.000 1.077 26 R CA -0.094 55.922 56.100 -0.141 0.000 1.102 26 R CB 0.133 30.390 30.300 -0.073 0.000 1.278 26 R HN 0.067 nan 8.270 nan 0.000 0.560 27 D N -0.129 120.148 120.400 -0.204 0.000 2.498 27 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 27 D C 0.708 176.927 176.300 -0.135 0.000 1.070 27 D CA -0.249 53.694 54.000 -0.095 0.000 0.842 27 D CB 1.873 42.675 40.800 0.003 0.000 1.361 27 D HN 0.083 nan 8.370 nan 0.000 0.484 28 T N 0.136 114.649 114.554 -0.067 0.000 3.086 28 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 28 T C 0.884 175.555 174.700 -0.048 0.000 1.074 28 T CA -0.488 61.570 62.100 -0.070 0.000 0.988 28 T CB -0.008 68.828 68.868 -0.052 0.000 0.988 28 T HN 0.212 nan 8.240 nan 0.000 0.530 29 N N 2.948 121.637 118.700 -0.019 0.000 2.411 29 N HA -0.014 4.725 4.740 -0.000 0.000 0.261 29 N C 1.181 176.681 175.510 -0.016 0.000 1.248 29 N CA 0.518 53.567 53.050 -0.001 0.000 0.885 29 N CB 1.186 39.699 38.487 0.043 0.000 1.062 29 N HN 0.436 nan 8.380 nan 0.000 0.471 30 S N 2.648 118.330 115.700 -0.030 0.000 2.603 30 S HA 0.025 4.495 4.470 -0.000 0.000 0.229 30 S C 0.894 175.466 174.600 -0.047 0.000 0.972 30 S CA 0.628 58.805 58.200 -0.038 0.000 0.935 30 S CB 0.087 63.262 63.200 -0.040 0.000 0.769 30 S HN 0.623 nan 8.310 nan 0.000 0.536 31 K N 1.267 121.637 120.400 -0.051 0.000 2.506 31 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 31 K C -0.054 176.553 176.600 0.012 0.000 1.045 31 K CA -0.295 55.919 56.287 -0.123 0.000 1.074 31 K CB 0.541 32.894 32.500 -0.244 0.000 0.842 31 K HN 0.547 nan 8.250 nan 0.000 0.514 32 K N 0.500 120.979 120.400 0.133 0.000 2.258 32 K HA 0.228 4.548 4.320 -0.000 0.000 0.264 32 K C -0.306 176.555 176.600 0.435 0.000 1.007 32 K CA 0.025 56.516 56.287 0.340 0.000 0.941 32 K CB 0.914 33.618 32.500 0.341 0.000 0.966 32 K HN -0.107 nan 8.250 nan 0.000 0.480 33 M N 2.635 122.522 119.600 0.478 0.000 2.151 33 M HA 0.159 4.639 4.480 -0.000 0.000 0.290 33 M C -1.167 175.184 176.300 0.084 0.000 0.965 33 M CA -0.366 55.086 55.300 0.252 0.000 0.930 33 M CB 2.103 34.836 32.600 0.221 0.000 1.560 33 M HN 0.799 nan 8.290 nan 0.000 0.438 34 N N 5.122 123.594 118.700 -0.381 0.000 2.485 34 N HA 0.422 5.162 4.740 -0.000 0.000 0.243 34 N C -0.913 174.447 175.510 -0.248 0.000 0.987 34 N CA -0.255 52.432 53.050 -0.604 0.000 0.940 34 N CB 0.744 38.255 38.487 -1.626 0.000 1.122 34 N HN 0.717 nan 8.380 nan 0.000 0.509 35 L N 3.374 124.554 121.223 -0.072 0.000 3.255 35 L HA 0.370 4.710 4.340 -0.000 0.000 0.293 35 L C 1.407 178.315 176.870 0.063 0.000 1.302 35 L CA -0.408 54.426 54.840 -0.009 0.000 0.977 35 L CB 0.829 42.900 42.059 0.020 0.000 1.390 35 L HN 0.612 nan 8.230 nan 0.000 0.588 36 G N 0.039 108.867 108.800 0.047 0.000 2.615 36 G HA2 0.033 3.993 3.960 -0.000 0.000 0.213 36 G HA3 0.033 3.993 3.960 -0.000 0.000 0.213 36 G C 0.483 175.481 174.900 0.163 0.000 1.215 36 G CA 0.289 45.452 45.100 0.106 0.000 0.843 36 G HN 0.039 nan 8.290 nan 0.000 0.571 37 V N 1.251 121.234 119.914 0.116 0.000 2.644 37 V HA 0.678 4.797 4.120 -0.000 0.000 0.295 37 V C 0.863 177.065 176.094 0.180 0.000 1.053 37 V CA -0.197 62.213 62.300 0.183 0.000 0.987 37 V CB 1.301 33.191 31.823 0.112 0.000 1.006 37 V HN 0.362 nan 8.190 nan 0.000 0.472 38 G N 5.324 114.304 108.800 0.300 0.000 2.778 38 G HA2 0.544 4.504 3.960 -0.000 0.000 0.287 38 G HA3 0.544 4.504 3.960 -0.000 0.000 0.287 38 G C -0.068 174.905 174.900 0.123 0.000 0.747 38 G CA 0.426 45.591 45.100 0.110 0.000 1.961 38 G HN 1.462 nan 8.290 nan 0.000 0.539 39 A N 2.493 125.326 122.820 0.022 0.000 2.398 39 A HA 0.618 4.937 4.320 -0.000 0.000 0.301 39 A C -1.273 176.338 177.584 0.045 0.000 1.041 39 A CA -0.785 51.251 52.037 -0.001 0.000 0.711 39 A CB 1.326 20.102 19.000 -0.372 0.000 1.240 39 A HN 0.602 nan 8.150 nan 0.000 0.420 40 Y N 2.834 123.183 120.300 0.082 0.000 2.319 40 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 40 Y C 0.255 176.202 175.900 0.077 0.000 1.133 40 Y CA 0.118 58.274 58.100 0.093 0.000 1.265 40 Y CB 0.637 39.235 38.460 0.231 0.000 1.218 40 Y HN 0.639 nan 8.280 nan 0.000 0.508 41 R N 3.908 124.109 120.500 -0.498 0.000 2.778 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.277 41 R C -0.468 175.434 176.300 -0.663 0.000 0.977 41 R CA -0.874 55.002 56.100 -0.373 0.000 0.950 41 R CB 1.032 31.175 30.300 -0.262 0.000 1.165 41 R HN 0.889 nan 8.270 nan 0.000 0.474 42 D N -0.362 119.906 120.400 -0.220 0.000 2.289 42 D HA -0.031 4.609 4.640 -0.000 0.000 0.266 42 D C 0.468 176.655 176.300 -0.190 0.000 1.243 42 D CA -0.172 53.722 54.000 -0.177 0.000 1.019 42 D CB 0.333 41.152 40.800 0.032 0.000 1.126 42 D HN 0.279 nan 8.370 nan 0.000 0.541 43 D N -1.820 118.520 120.400 -0.099 0.000 2.234 43 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 43 D C 0.807 177.079 176.300 -0.046 0.000 0.962 43 D CA 0.469 54.426 54.000 -0.073 0.000 0.855 43 D CB -0.185 40.592 40.800 -0.040 0.000 0.951 43 D HN 0.233 nan 8.370 nan 0.000 0.500 44 N N 0.033 118.719 118.700 -0.023 0.000 2.449 44 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 44 N C 1.001 176.503 175.510 -0.012 0.000 1.161 44 N CA 0.779 53.825 53.050 -0.006 0.000 0.863 44 N CB 0.631 39.128 38.487 0.015 0.000 0.980 44 N HN 0.189 nan 8.380 nan 0.000 0.458 45 G N 0.677 109.453 108.800 -0.041 0.000 2.198 45 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 45 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 45 G C 0.054 174.941 174.900 -0.022 0.000 1.042 45 G CA 0.329 45.401 45.100 -0.046 0.000 0.791 45 G HN 0.294 nan 8.290 nan 0.000 0.502 46 K N 0.046 120.442 120.400 -0.006 0.000 2.340 46 K HA 0.686 5.006 4.320 -0.000 0.000 0.244 46 K C -2.368 174.276 176.600 0.072 0.000 0.973 46 K CA -2.287 54.021 56.287 0.034 0.000 0.828 46 K CB 2.047 34.582 32.500 0.059 0.000 1.226 46 K HN -0.064 nan 8.250 nan 0.000 0.437 47 P HA -0.046 nan 4.420 nan 0.000 0.268 47 P C -1.441 176.017 177.300 0.263 0.000 1.208 47 P CA 0.139 63.325 63.100 0.143 0.000 0.777 47 P CB 0.230 31.981 31.700 0.085 0.000 0.875 48 Y N 2.239 122.656 120.300 0.195 0.000 2.326 48 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 48 Y C -1.004 175.015 175.900 0.200 0.000 0.962 48 Y CA -0.878 57.356 58.100 0.224 0.000 1.167 48 Y CB 1.176 39.864 38.460 0.380 0.000 1.148 48 Y HN 0.011 nan 8.280 nan 0.000 0.463 49 V N 7.463 127.236 119.914 -0.234 0.000 2.364 49 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 49 V C -0.150 175.672 176.094 -0.452 0.000 1.036 49 V CA -0.935 61.246 62.300 -0.200 0.000 0.880 49 V CB 0.615 32.378 31.823 -0.100 0.000 0.991 49 V HN 0.574 nan 8.190 nan 0.000 0.460 50 L N 4.927 125.964 121.223 -0.311 0.000 2.559 50 L HA 0.043 4.383 4.340 -0.000 0.000 0.282 50 L C 1.866 178.634 176.870 -0.171 0.000 1.232 50 L CA 0.774 55.462 54.840 -0.252 0.000 0.885 50 L CB -0.393 41.681 42.059 0.024 0.000 1.131 50 L HN 0.596 nan 8.230 nan 0.000 0.498 51 N N 1.619 120.243 118.700 -0.126 0.000 2.104 51 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 51 N C 1.792 177.294 175.510 -0.012 0.000 1.024 51 N CA 1.938 54.959 53.050 -0.048 0.000 0.853 51 N CB -0.051 38.448 38.487 0.019 0.000 1.008 51 N HN 0.940 nan 8.380 nan 0.000 0.424 52 C N -0.299 119.017 119.300 0.026 0.000 2.413 52 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 52 C C 2.729 177.708 174.990 -0.018 0.000 1.265 52 C CA 0.050 59.087 59.018 0.032 0.000 1.752 52 C CB -1.310 26.489 27.740 0.098 0.000 1.998 52 C HN 0.113 nan 8.230 nan 0.000 0.489 53 V N 1.233 121.122 119.914 -0.041 0.000 2.515 53 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 53 V C 3.060 179.121 176.094 -0.055 0.000 1.058 53 V CA 1.722 63.983 62.300 -0.065 0.000 1.064 53 V CB -0.744 31.037 31.823 -0.070 0.000 0.675 53 V HN 0.463 nan 8.190 nan 0.000 0.461 54 R N 0.516 120.985 120.500 -0.051 0.000 2.115 54 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 54 R C 2.197 178.479 176.300 -0.030 0.000 1.100 54 R CA 1.006 57.081 56.100 -0.042 0.000 0.980 54 R CB -0.367 29.909 30.300 -0.041 0.000 0.875 54 R HN 0.549 nan 8.270 nan 0.000 0.445 55 K N 0.100 120.485 120.400 -0.025 0.000 2.062 55 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 55 K C 2.109 178.696 176.600 -0.022 0.000 1.051 55 K CA 1.220 57.497 56.287 -0.016 0.000 0.941 55 K CB -0.126 32.371 32.500 -0.005 0.000 0.719 55 K HN 0.052 nan 8.250 nan 0.000 0.440 56 A N 1.869 124.670 122.820 -0.033 0.000 1.933 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 56 A C 2.012 179.571 177.584 -0.042 0.000 1.175 56 A CA 1.517 53.529 52.037 -0.042 0.000 0.628 56 A CB -0.429 18.533 19.000 -0.064 0.000 0.814 56 A HN 0.314 nan 8.150 nan 0.000 0.444 57 E N -0.380 119.794 120.200 -0.043 0.000 2.021 57 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 57 E C 2.101 178.682 176.600 -0.031 0.000 1.015 57 E CA 1.214 57.590 56.400 -0.040 0.000 0.824 57 E CB -0.295 29.382 29.700 -0.038 0.000 0.762 57 E HN 0.582 nan 8.360 nan 0.000 0.454 58 A N -0.043 122.762 122.820 -0.025 0.000 2.272 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.213 58 A C 1.808 179.381 177.584 -0.018 0.000 1.183 58 A CA 1.127 53.152 52.037 -0.019 0.000 0.719 58 A CB -0.366 18.625 19.000 -0.015 0.000 0.771 58 A HN 0.241 nan 8.150 nan 0.000 0.484 59 M N -1.775 117.813 119.600 -0.021 0.000 2.615 59 M HA 0.208 4.688 4.480 -0.000 0.000 0.262 59 M C 1.734 178.022 176.300 -0.021 0.000 1.198 59 M CA 0.571 55.860 55.300 -0.018 0.000 1.165 59 M CB -0.067 32.523 32.600 -0.018 0.000 1.310 59 M HN 0.336 nan 8.290 nan 0.000 0.494 60 I N 0.686 121.240 120.570 -0.027 0.000 2.286 60 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 60 I C 2.684 178.786 176.117 -0.025 0.000 1.115 60 I CA 1.188 62.471 61.300 -0.029 0.000 1.392 60 I CB -0.444 37.533 38.000 -0.038 0.000 1.065 60 I HN 0.237 nan 8.210 nan 0.000 0.418 61 A N 0.890 123.696 122.820 -0.023 0.000 1.828 61 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 61 A C 2.471 180.045 177.584 -0.016 0.000 1.203 61 A CA 1.860 53.885 52.037 -0.020 0.000 0.614 61 A CB -1.104 17.885 19.000 -0.018 0.000 0.844 61 A HN 0.398 nan 8.150 nan 0.000 0.445 62 A N -1.166 121.645 122.820 -0.014 0.000 2.225 62 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 62 A C 1.965 179.542 177.584 -0.011 0.000 1.164 62 A CA 1.724 53.754 52.037 -0.011 0.000 0.710 62 A CB -0.402 18.593 19.000 -0.009 0.000 0.780 62 A HN 0.546 nan 8.150 nan 0.000 0.473 63 K N -0.981 119.411 120.400 -0.013 0.000 2.361 63 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 63 K C -0.168 176.424 176.600 -0.013 0.000 1.039 63 K CA 0.074 56.354 56.287 -0.012 0.000 1.001 63 K CB 0.082 32.574 32.500 -0.013 0.000 0.795 63 K HN 0.170 nan 8.250 nan 0.000 0.495 67 D N 1.059 121.444 120.400 -0.024 0.000 2.380 67 D HA 0.292 4.931 4.640 -0.000 0.000 0.254 67 D C -0.269 176.010 176.300 -0.035 0.000 1.288 67 D CA -0.100 53.882 54.000 -0.030 0.000 1.008 67 D CB 0.720 41.503 40.800 -0.029 0.000 1.099 67 D HN 0.663 nan 8.370 nan 0.000 0.537 68 K N -1.091 119.280 120.400 -0.047 0.000 2.619 68 K HA 0.130 4.450 4.320 -0.000 0.000 0.201 68 K C -0.512 176.043 176.600 -0.074 0.000 1.090 68 K CA -0.495 55.761 56.287 -0.053 0.000 1.063 68 K CB 0.779 33.246 32.500 -0.056 0.000 0.810 68 K HN 0.299 nan 8.250 nan 0.000 0.506 69 E N 0.764 120.923 120.200 -0.068 0.000 2.415 69 E HA -0.030 4.320 4.350 -0.000 0.000 0.262 69 E C -0.060 176.537 176.600 -0.004 0.000 1.038 69 E CA 0.131 56.479 56.400 -0.087 0.000 0.921 69 E CB 0.192 29.869 29.700 -0.038 0.000 0.950 69 E HN 0.013 nan 8.360 nan 0.000 0.438 70 Y N 0.701 121.002 120.300 0.001 0.000 3.073 70 Y HA -0.144 4.406 4.550 -0.000 0.000 0.344 70 Y C 0.793 176.697 175.900 0.006 0.000 1.277 70 Y CA 0.478 58.582 58.100 0.006 0.000 1.534 70 Y CB -0.142 38.323 38.460 0.007 0.000 1.273 70 Y HN 0.348 nan 8.280 nan 0.000 0.633 71 L N 5.419 126.747 121.223 0.175 0.000 2.334 71 L HA 0.574 4.913 4.340 -0.000 0.000 0.270 71 L C -2.061 174.855 176.870 0.077 0.000 1.018 71 L CA -2.418 52.480 54.840 0.097 0.000 0.811 71 L CB 0.862 42.967 42.059 0.076 0.000 1.271 71 L HN 0.420 nan 8.230 nan 0.000 0.443 72 P HA 0.055 nan 4.420 nan 0.000 0.270 72 P C 1.052 178.361 177.300 0.015 0.000 1.221 72 P CA 0.199 63.317 63.100 0.029 0.000 0.788 72 P CB 0.487 32.203 31.700 0.028 0.000 0.904 73 I N 0.107 120.666 120.570 -0.018 0.000 2.454 73 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 73 I C 1.990 178.105 176.117 -0.003 0.000 1.156 73 I CA 1.779 63.053 61.300 -0.044 0.000 1.433 73 I CB -0.480 37.469 38.000 -0.085 0.000 1.082 73 I HN 0.331 nan 8.210 nan 0.000 0.432 74 A N 0.235 123.068 122.820 0.022 0.000 2.275 74 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 74 A C 1.128 178.774 177.584 0.104 0.000 1.201 74 A CA 0.585 52.656 52.037 0.055 0.000 0.843 74 A CB -0.382 18.638 19.000 0.033 0.000 0.873 74 A HN 0.483 nan 8.150 nan 0.000 0.492 75 G N -1.275 107.585 108.800 0.100 0.000 2.483 75 G HA2 0.131 4.091 3.960 -0.000 0.000 0.521 75 G HA3 0.131 4.091 3.960 -0.000 0.000 0.521 75 G C -0.723 174.245 174.900 0.112 0.000 1.278 75 G CA -0.362 44.813 45.100 0.126 0.000 0.965 75 G HN 1.008 nan 8.290 nan 0.000 0.504 76 L N 1.528 122.831 121.223 0.133 0.000 2.325 76 L HA 0.679 5.019 4.340 -0.000 0.000 0.284 76 L C 1.936 178.904 176.870 0.165 0.000 1.089 76 L CA 1.241 56.153 54.840 0.118 0.000 0.836 76 L CB 0.503 42.611 42.059 0.082 0.000 1.184 76 L HN 1.762 nan 8.230 nan 0.000 0.444 77 A N 3.511 126.392 122.820 0.102 0.000 1.884 77 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 77 A C 1.659 179.298 177.584 0.092 0.000 1.197 77 A CA 2.391 54.477 52.037 0.081 0.000 0.637 77 A CB -0.956 18.073 19.000 0.049 0.000 0.827 77 A HN 0.899 nan 8.150 nan 0.000 0.450 78 D N -1.575 118.880 120.400 0.092 0.000 2.265 78 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 78 D C 1.446 177.812 176.300 0.111 0.000 0.977 78 D CA 1.419 55.471 54.000 0.087 0.000 0.871 78 D CB -0.234 40.608 40.800 0.069 0.000 0.925 78 D HN 0.615 nan 8.370 nan 0.000 0.485 79 F N 0.444 120.386 119.950 -0.013 0.000 2.317 79 F HA 0.046 4.572 4.527 -0.000 0.000 0.293 79 F C 2.188 177.992 175.800 0.006 0.000 1.085 79 F CA 0.784 58.756 58.000 -0.046 0.000 1.390 79 F CB -0.358 38.592 39.000 -0.084 0.000 1.077 79 F HN -0.205 nan 8.300 nan 0.000 0.517 80 T N 0.510 114.999 114.554 -0.109 0.000 2.821 80 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 80 T C 2.176 176.837 174.700 -0.065 0.000 1.046 80 T CA 1.526 63.534 62.100 -0.154 0.000 1.139 80 T CB -0.229 68.676 68.868 0.061 0.000 0.871 80 T HN 0.297 nan 8.240 nan 0.000 0.454 81 R N 0.247 120.762 120.500 0.024 0.000 2.066 81 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 81 R C 2.577 178.940 176.300 0.105 0.000 1.131 81 R CA 1.364 57.552 56.100 0.147 0.000 0.955 81 R CB -0.470 29.920 30.300 0.150 0.000 0.851 81 R HN 0.339 nan 8.270 nan 0.000 0.432 82 A N 0.149 122.962 122.820 -0.011 0.000 1.933 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 82 A C 2.128 179.650 177.584 -0.103 0.000 1.175 82 A CA 1.956 53.962 52.037 -0.052 0.000 0.628 82 A CB -0.489 18.477 19.000 -0.057 0.000 0.814 82 A HN 0.463 nan 8.150 nan 0.000 0.444 83 S N 0.320 115.897 115.700 -0.205 0.000 2.356 83 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 83 S C 2.302 176.834 174.600 -0.115 0.000 1.032 83 S CA 1.214 59.322 58.200 -0.154 0.000 1.005 83 S CB -0.579 62.435 63.200 -0.309 0.000 0.867 83 S HN 0.817 nan 8.310 nan 0.000 0.449 84 A N 1.726 124.493 122.820 -0.088 0.000 1.877 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 84 A C 2.133 179.526 177.584 -0.317 0.000 1.186 84 A CA 1.697 53.663 52.037 -0.117 0.000 0.620 84 A CB -0.654 18.390 19.000 0.073 0.000 0.822 84 A HN 0.621 nan 8.150 nan 0.000 0.443 85 E N -0.430 119.549 120.200 -0.369 0.000 2.072 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 85 E C 1.949 178.282 176.600 -0.445 0.000 0.985 85 E CA 1.304 57.242 56.400 -0.771 0.000 0.801 85 E CB -0.245 28.928 29.700 -0.879 0.000 0.750 85 E HN 0.423 nan 8.360 nan 0.000 0.452 86 L N 1.138 122.225 121.223 -0.225 0.000 1.990 86 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 86 L C 2.462 179.238 176.870 -0.157 0.000 1.072 86 L CA 2.423 57.191 54.840 -0.119 0.000 0.755 86 L CB -0.618 41.436 42.059 -0.008 0.000 0.889 86 L HN 0.242 nan 8.230 nan 0.000 0.432 87 A N -1.323 121.389 122.820 -0.180 0.000 1.873 87 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 87 A C 2.059 179.503 177.584 -0.233 0.000 1.186 87 A CA 1.832 53.755 52.037 -0.190 0.000 0.616 87 A CB -0.710 18.185 19.000 -0.176 0.000 0.823 87 A HN 0.399 nan 8.150 nan 0.000 0.442 88 L N -1.578 119.472 121.223 -0.289 0.000 2.209 88 L HA 0.296 4.636 4.340 -0.000 0.000 0.207 88 L C 1.282 177.982 176.870 -0.283 0.000 1.094 88 L CA 1.270 55.936 54.840 -0.291 0.000 0.790 88 L CB -1.148 40.716 42.059 -0.326 0.000 0.932 88 L HN 0.715 nan 8.230 nan 0.000 0.447 89 G N -0.131 108.462 108.800 -0.344 0.000 2.788 89 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 89 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 89 G C 0.603 175.271 174.900 -0.387 0.000 1.147 89 G CA 0.018 44.947 45.100 -0.285 0.000 0.755 89 G HN 0.399 nan 8.290 nan 0.000 0.634 90 E N 0.358 120.367 120.200 -0.318 0.000 2.409 90 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 90 E C 1.418 178.017 176.600 -0.000 0.000 1.024 90 E CA 1.340 57.596 56.400 -0.240 0.000 0.861 90 E CB 0.020 29.635 29.700 -0.142 0.000 0.788 90 E HN 0.474 nan 8.360 nan 0.000 0.521 91 N N -0.029 118.662 118.700 -0.015 0.000 2.250 91 N HA 0.042 4.782 4.740 -0.000 0.000 0.190 91 N C -0.392 175.136 175.510 0.029 0.000 1.116 91 N CA -0.108 52.955 53.050 0.022 0.000 0.881 91 N CB 0.869 39.351 38.487 -0.007 0.000 1.006 91 N HN -0.057 nan 8.380 nan 0.000 0.491 92 S N 0.982 116.690 115.700 0.014 0.000 2.563 92 S HA -0.107 4.362 4.470 -0.000 0.000 0.294 92 S C 1.310 175.943 174.600 0.055 0.000 1.279 92 S CA 0.014 58.218 58.200 0.007 0.000 1.069 92 S CB 0.488 63.677 63.200 -0.019 0.000 0.828 92 S HN 0.296 nan 8.310 nan 0.000 0.497 93 E N 5.003 125.210 120.200 0.011 0.000 2.017 93 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 93 E C 2.127 178.738 176.600 0.018 0.000 0.997 93 E CA 1.404 57.811 56.400 0.011 0.000 0.804 93 E CB -0.551 29.144 29.700 -0.008 0.000 0.757 93 E HN 0.847 nan 8.360 nan 0.000 0.448 94 A N 0.471 123.294 122.820 0.005 0.000 2.023 94 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 94 A C 2.028 179.624 177.584 0.020 0.000 1.180 94 A CA 1.948 53.992 52.037 0.012 0.000 0.659 94 A CB -0.947 18.041 19.000 -0.021 0.000 0.817 94 A HN 0.543 nan 8.150 nan 0.000 0.466 95 F N -0.300 119.544 119.950 -0.177 0.000 2.446 95 F HA 0.143 4.670 4.527 -0.000 0.000 0.292 95 F C 2.026 177.780 175.800 -0.075 0.000 1.096 95 F CA 1.438 59.282 58.000 -0.259 0.000 1.438 95 F CB -0.017 38.791 39.000 -0.320 0.000 1.107 95 F HN 0.186 nan 8.300 nan 0.000 0.546 96 K N -0.005 120.373 120.400 -0.037 0.000 2.228 96 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 96 K C 1.681 178.208 176.600 -0.121 0.000 1.051 96 K CA 1.435 57.653 56.287 -0.114 0.000 0.960 96 K CB -0.112 32.401 32.500 0.021 0.000 0.743 96 K HN 0.340 nan 8.250 nan 0.000 0.458 97 S N -0.705 114.957 115.700 -0.064 0.000 2.528 97 S HA 0.152 4.622 4.470 -0.000 0.000 0.219 97 S C 1.278 175.857 174.600 -0.035 0.000 0.985 97 S CA 0.266 58.441 58.200 -0.043 0.000 0.914 97 S CB 0.324 63.515 63.200 -0.014 0.000 0.776 97 S HN 0.505 nan 8.310 nan 0.000 0.526 98 G N 2.385 111.186 108.800 0.001 0.000 2.137 98 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 98 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 98 G C 0.415 175.368 174.900 0.090 0.000 1.002 98 G CA 0.022 45.166 45.100 0.072 0.000 0.702 98 G HN 0.594 nan 8.290 nan 0.000 0.515 99 R N -0.428 120.162 120.500 0.149 0.000 2.391 99 R HA 0.369 4.708 4.340 -0.000 0.000 0.225 99 R C 0.610 176.993 176.300 0.139 0.000 1.079 99 R CA 0.640 56.792 56.100 0.087 0.000 1.147 99 R CB -0.370 29.962 30.300 0.054 0.000 1.103 99 R HN 0.755 nan 8.270 nan 0.000 0.499 100 Y N -3.209 117.052 120.300 -0.064 0.000 2.570 100 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 100 Y C -0.828 175.028 175.900 -0.073 0.000 1.014 100 Y CA -2.426 55.635 58.100 -0.066 0.000 1.063 100 Y CB 1.304 39.737 38.460 -0.044 0.000 1.272 100 Y HN -0.238 nan 8.280 nan 0.000 0.477 101 V N 2.643 122.447 119.914 -0.184 0.000 2.447 101 V HA 0.603 4.723 4.120 -0.000 0.000 0.292 101 V C -1.215 174.816 176.094 -0.104 0.000 1.021 101 V CA -0.075 62.078 62.300 -0.246 0.000 0.850 101 V CB 1.222 32.925 31.823 -0.200 0.000 1.005 101 V HN 1.049 nan 8.190 nan 0.000 0.426 102 T N 5.781 120.301 114.554 -0.057 0.000 2.823 102 T HA 0.719 5.069 4.350 -0.000 0.000 0.279 102 T C -0.794 173.934 174.700 0.048 0.000 0.998 102 T CA -0.413 61.709 62.100 0.037 0.000 0.994 102 T CB 1.770 70.704 68.868 0.109 0.000 0.960 102 T HN 0.563 nan 8.240 nan 0.000 0.448 103 V N 2.566 122.549 119.914 0.115 0.000 2.841 103 V HA 0.379 4.499 4.120 -0.000 0.000 0.310 103 V C -0.379 175.852 176.094 0.227 0.000 1.090 103 V CA -0.911 61.477 62.300 0.146 0.000 0.930 103 V CB 2.235 34.143 31.823 0.142 0.000 1.014 103 V HN 0.899 nan 8.190 nan 0.000 0.425 104 Q N 2.152 122.113 119.800 0.267 0.000 2.311 104 Q HA 0.479 4.819 4.340 -0.000 0.000 0.272 104 Q C 0.083 176.261 176.000 0.296 0.000 1.012 104 Q CA 0.475 56.505 55.803 0.379 0.000 0.891 104 Q CB 1.121 30.071 28.738 0.353 0.000 1.201 104 Q HN 0.954 nan 8.270 nan 0.000 0.391 105 G N 2.816 111.787 108.800 0.285 0.000 2.788 105 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 105 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 105 G C -0.625 174.317 174.900 0.070 0.000 1.305 105 G CA -0.847 44.373 45.100 0.200 0.000 1.005 105 G HN 0.722 nan 8.290 nan 0.000 0.496 106 I N 1.923 122.469 120.570 -0.040 0.000 2.204 106 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 106 I C 0.813 176.915 176.117 -0.025 0.000 1.153 106 I CA 0.451 61.679 61.300 -0.120 0.000 1.546 106 I CB -0.756 37.067 38.000 -0.295 0.000 1.490 106 I HN 0.526 nan 8.210 nan 0.000 0.697 107 S N 2.408 118.127 115.700 0.032 0.000 3.795 107 S HA -0.173 4.297 4.470 -0.000 0.000 0.639 107 S C 1.407 176.053 174.600 0.076 0.000 2.014 107 S CA 0.396 58.630 58.200 0.056 0.000 2.183 107 S CB -0.896 62.316 63.200 0.021 0.000 0.328 107 S HN 0.799 nan 8.310 nan 0.000 1.794 108 G N -0.144 108.678 108.800 0.037 0.000 2.422 108 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 108 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 108 G C 1.317 176.264 174.900 0.079 0.000 1.140 108 G CA 1.692 46.814 45.100 0.037 0.000 0.775 108 G HN 0.805 nan 8.290 nan 0.000 0.545 109 T N 0.953 115.556 114.554 0.083 0.000 2.701 109 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 109 T C 2.532 177.273 174.700 0.068 0.000 1.040 109 T CA 1.346 63.520 62.100 0.123 0.000 1.147 109 T CB -0.630 68.336 68.868 0.162 0.000 0.865 109 T HN 0.317 nan 8.240 nan 0.000 0.426 110 G N 1.280 110.104 108.800 0.041 0.000 2.459 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 110 G C 1.901 176.841 174.900 0.068 0.000 1.183 110 G CA 1.190 46.304 45.100 0.023 0.000 0.776 110 G HN 0.475 nan 8.290 nan 0.000 0.552 111 S N 0.431 116.204 115.700 0.121 0.000 2.369 111 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 111 S C 2.252 176.963 174.600 0.185 0.000 1.043 111 S CA 1.367 59.689 58.200 0.203 0.000 1.074 111 S CB -0.460 62.909 63.200 0.280 0.000 0.962 111 S HN 0.168 nan 8.310 nan 0.000 0.433 112 L N 1.315 122.662 121.223 0.206 0.000 2.081 112 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 112 L C 2.421 179.310 176.870 0.031 0.000 1.080 112 L CA 1.731 56.685 54.840 0.190 0.000 0.754 112 L CB -0.678 41.435 42.059 0.092 0.000 0.893 112 L HN 0.180 nan 8.230 nan 0.000 0.433 113 R N -1.387 119.097 120.500 -0.027 0.000 2.090 113 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 113 R C 2.159 178.433 176.300 -0.044 0.000 1.110 113 R CA 1.231 57.294 56.100 -0.063 0.000 0.973 113 R CB -0.651 29.622 30.300 -0.045 0.000 0.869 113 R HN 0.178 nan 8.270 nan 0.000 0.440 114 V N 0.061 119.929 119.914 -0.077 0.000 2.343 114 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 114 V C 2.147 178.040 176.094 -0.335 0.000 1.051 114 V CA 2.202 64.412 62.300 -0.149 0.000 1.036 114 V CB -0.822 30.913 31.823 -0.148 0.000 0.654 114 V HN 0.661 nan 8.190 nan 0.000 0.451 115 G N -0.984 107.402 108.800 -0.690 0.000 2.422 115 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 115 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 115 G C 1.688 176.666 174.900 0.131 0.000 1.140 115 G CA 0.894 45.548 45.100 -0.744 0.000 0.775 115 G HN 0.610 nan 8.290 nan 0.000 0.545 116 A N 1.087 124.035 122.820 0.213 0.000 1.968 116 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 116 A C 2.254 179.973 177.584 0.225 0.000 1.169 116 A CA 1.566 53.811 52.037 0.348 0.000 0.638 116 A CB -0.266 18.833 19.000 0.166 0.000 0.812 116 A HN 0.316 nan 8.150 nan 0.000 0.446 117 N N -0.759 118.021 118.700 0.133 0.000 2.171 117 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 117 N C 1.396 177.019 175.510 0.189 0.000 1.021 117 N CA 1.280 54.405 53.050 0.125 0.000 0.854 117 N CB -0.620 37.914 38.487 0.079 0.000 0.994 117 N HN 0.485 nan 8.380 nan 0.000 0.426 118 F N 2.029 122.029 119.950 0.083 0.000 2.126 118 F HA -0.059 4.467 4.527 -0.000 0.000 0.299 118 F C 2.031 178.007 175.800 0.294 0.000 1.096 118 F CA 1.047 59.183 58.000 0.228 0.000 1.255 118 F CB -0.328 38.763 39.000 0.151 0.000 0.997 118 F HN -0.058 nan 8.300 nan 0.000 0.479 119 L N -0.262 121.124 121.223 0.272 0.000 1.994 119 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 119 L C 2.642 179.592 176.870 0.133 0.000 1.071 119 L CA 1.671 56.636 54.840 0.207 0.000 0.745 119 L CB -1.086 41.120 42.059 0.245 0.000 0.892 119 L HN 0.188 nan 8.230 nan 0.000 0.431 120 Q N 0.533 120.404 119.800 0.118 0.000 2.197 120 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 120 Q C 2.187 178.147 176.000 -0.067 0.000 0.984 120 Q CA 1.722 57.558 55.803 0.056 0.000 0.869 120 Q CB 0.010 28.784 28.738 0.060 0.000 0.906 120 Q HN 0.426 nan 8.270 nan 0.000 0.426 121 R N -1.263 119.133 120.500 -0.173 0.000 2.043 121 R HA -0.023 4.317 4.340 -0.000 0.000 0.221 121 R C 1.993 177.876 176.300 -0.696 0.000 1.196 121 R CA 1.172 56.974 56.100 -0.497 0.000 0.949 121 R CB -0.200 29.699 30.300 -0.668 0.000 0.838 121 R HN 0.182 nan 8.270 nan 0.000 0.446 122 F N -0.489 119.261 119.950 -0.333 0.000 2.811 122 F HA 0.107 4.634 4.527 -0.000 0.000 0.301 122 F C 0.548 176.270 175.800 -0.130 0.000 1.151 122 F CA -0.069 57.740 58.000 -0.317 0.000 1.412 122 F CB 0.130 38.774 39.000 -0.592 0.000 1.113 122 F HN -0.007 nan 8.300 nan 0.000 0.579 123 F N 3.009 122.935 119.950 -0.041 0.000 2.499 123 F HA 0.195 4.722 4.527 -0.000 0.000 0.353 123 F C 1.643 177.436 175.800 -0.012 0.000 1.196 123 F CA -1.216 56.830 58.000 0.077 0.000 1.244 123 F CB -0.184 38.914 39.000 0.163 0.000 1.577 123 F HN -0.020 nan 8.300 nan 0.000 0.614 124 K N 1.521 121.693 120.400 -0.381 0.000 2.574 124 K HA -0.118 4.202 4.320 -0.000 0.000 0.193 124 K C 0.422 176.576 176.600 -0.743 0.000 1.035 124 K CA 1.353 57.301 56.287 -0.564 0.000 0.982 124 K CB -0.378 31.742 32.500 -0.633 0.000 0.795 124 K HN 0.462 nan 8.250 nan 0.000 0.491 125 F N 0.091 119.714 119.950 -0.545 0.000 2.656 125 F HA 0.254 4.780 4.527 -0.000 0.000 0.291 125 F C 1.205 176.929 175.800 -0.127 0.000 1.122 125 F CA -0.466 57.307 58.000 -0.377 0.000 1.427 125 F CB 0.568 39.255 39.000 -0.521 0.000 1.125 125 F HN 0.002 nan 8.300 nan 0.000 0.583 134 Y N 4.828 125.086 120.300 -0.070 0.000 2.353 134 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 134 Y C 0.202 176.146 175.900 0.072 0.000 0.972 134 Y CA -0.396 57.737 58.100 0.055 0.000 1.157 134 Y CB 1.555 40.102 38.460 0.146 0.000 1.157 134 Y HN 0.526 nan 8.280 nan 0.000 0.495 135 L N 6.468 127.736 121.223 0.075 0.000 2.330 135 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 135 L C -2.387 174.226 176.870 -0.427 0.000 1.013 135 L CA -2.367 52.426 54.840 -0.079 0.000 0.816 135 L CB 1.832 43.853 42.059 -0.062 0.000 1.287 135 L HN 0.372 nan 8.230 nan 0.000 0.435 136 P HA 0.237 nan 4.420 nan 0.000 0.279 136 P C -1.577 175.483 177.300 -0.400 0.000 1.252 136 P CA -0.691 61.784 63.100 -1.042 0.000 0.811 136 P CB 0.692 31.904 31.700 -0.814 0.000 1.035 137 K N 2.710 122.970 120.400 -0.233 0.000 2.334 137 K HA 0.434 4.754 4.320 -0.000 0.000 0.265 137 K C -2.244 174.406 176.600 0.083 0.000 1.039 137 K CA -1.595 54.677 56.287 -0.026 0.000 0.920 137 K CB 0.914 33.432 32.500 0.031 0.000 1.160 137 K HN 0.389 nan 8.250 nan 0.000 0.451 138 P HA 0.306 nan 4.420 nan 0.000 0.304 138 P C -0.812 176.472 177.300 -0.028 0.000 1.310 138 P CA -0.800 62.299 63.100 -0.001 0.000 0.796 138 P CB 1.599 33.290 31.700 -0.015 0.000 1.297 139 S N -1.803 113.888 115.700 -0.015 0.000 2.651 139 S HA 0.501 4.971 4.470 -0.000 0.000 0.279 139 S C -1.674 172.975 174.600 0.082 0.000 1.148 139 S CA -0.670 57.555 58.200 0.041 0.000 0.837 139 S CB 0.208 63.574 63.200 0.277 0.000 1.138 139 S HN 0.403 nan 8.310 nan 0.000 0.478 140 W N 3.119 124.348 121.300 -0.119 0.000 2.343 140 W HA 0.334 4.994 4.660 -0.000 0.000 0.337 140 W C 1.340 177.728 176.519 -0.218 0.000 1.320 140 W CA 0.483 57.667 57.345 -0.268 0.000 1.290 140 W CB -0.188 28.990 29.460 -0.470 0.000 1.206 140 W HN 0.864 nan 8.180 nan 0.000 0.565 141 G N 3.978 112.546 108.800 -0.387 0.000 2.513 141 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.219 141 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.219 141 G C 1.429 175.936 174.900 -0.654 0.000 1.160 141 G CA 1.334 46.167 45.100 -0.444 0.000 0.767 141 G HN 0.597 nan 8.290 nan 0.000 0.571 142 N N 0.116 118.003 118.700 -1.353 0.000 2.519 142 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 142 N C 1.732 176.881 175.510 -0.602 0.000 1.062 142 N CA 0.588 52.965 53.050 -1.122 0.000 0.910 142 N CB -0.407 37.083 38.487 -1.662 0.000 0.958 142 N HN 0.664 nan 8.380 nan 0.000 0.445 143 H N -1.420 117.422 119.070 -0.380 0.000 2.353 143 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 143 H C 1.627 176.961 175.328 0.010 0.000 1.090 143 H CA 1.588 57.606 56.048 -0.051 0.000 1.327 143 H CB 0.182 30.040 29.762 0.160 0.000 1.383 143 H HN 0.185 nan 8.280 nan 0.000 0.508 144 T N 1.440 116.045 114.554 0.085 0.000 2.580 144 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 144 T C -0.693 174.026 174.700 0.032 0.000 1.063 144 T CA 1.919 64.060 62.100 0.068 0.000 1.170 144 T CB -1.053 67.817 68.868 0.004 0.000 0.863 144 T HN 0.399 nan 8.240 nan 0.000 0.418 145 P HA 0.050 nan 4.420 nan 0.000 0.217 145 P C 1.563 178.806 177.300 -0.096 0.000 1.150 145 P CA 0.968 64.022 63.100 -0.076 0.000 0.832 145 P CB -0.264 31.363 31.700 -0.120 0.000 0.787 146 I N -1.857 118.606 120.570 -0.178 0.000 2.208 146 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 146 I C 2.220 178.168 176.117 -0.281 0.000 1.097 146 I CA 1.519 62.649 61.300 -0.283 0.000 1.363 146 I CB -0.592 37.113 38.000 -0.491 0.000 1.051 146 I HN -0.194 nan 8.210 nan 0.000 0.413 147 F N 0.149 120.101 119.950 0.005 0.000 2.163 147 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 147 F C 2.655 178.460 175.800 0.008 0.000 1.094 147 F CA 1.185 59.192 58.000 0.011 0.000 1.290 147 F CB -0.634 38.365 39.000 -0.003 0.000 1.017 147 F HN -0.105 nan 8.300 nan 0.000 0.483 148 R N 0.568 121.153 120.500 0.141 0.000 2.066 148 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 148 R C 1.515 177.841 176.300 0.044 0.000 1.131 148 R CA 1.871 58.019 56.100 0.078 0.000 0.955 148 R CB -0.446 29.880 30.300 0.042 0.000 0.851 148 R HN 0.124 nan 8.270 nan 0.000 0.432 149 D N 0.085 120.492 120.400 0.012 0.000 2.309 149 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 149 D C 1.245 177.553 176.300 0.013 0.000 0.968 149 D CA 1.146 55.145 54.000 -0.001 0.000 0.882 149 D CB 0.076 40.860 40.800 -0.027 0.000 0.918 149 D HN 0.360 nan 8.370 nan 0.000 0.503 150 A N -0.679 122.161 122.820 0.034 0.000 2.218 150 A HA 0.458 4.778 4.320 -0.000 0.000 0.209 150 A C 1.691 179.314 177.584 0.065 0.000 1.168 150 A CA 0.922 52.990 52.037 0.052 0.000 0.804 150 A CB 0.089 19.134 19.000 0.074 0.000 0.834 150 A HN 0.222 nan 8.150 nan 0.000 0.482 151 G N -1.445 107.396 108.800 0.067 0.000 2.138 151 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.193 151 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.193 151 G C -0.012 174.934 174.900 0.077 0.000 0.998 151 G CA 0.151 45.285 45.100 0.057 0.000 0.668 151 G HN 0.352 nan 8.290 nan 0.000 0.516 155 L N 2.098 123.281 121.223 -0.067 0.000 2.325 155 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 155 L C -0.048 176.694 176.870 -0.215 0.000 1.023 155 L CA -0.549 54.213 54.840 -0.129 0.000 0.811 155 L CB 1.543 43.568 42.059 -0.056 0.000 1.249 155 L HN 0.435 nan 8.230 nan 0.000 0.431 156 Q N 1.506 121.078 119.800 -0.380 0.000 2.587 156 Q HA 0.907 5.247 4.340 -0.000 0.000 0.293 156 Q C -1.172 174.632 176.000 -0.327 0.000 1.083 156 Q CA -0.928 54.545 55.803 -0.550 0.000 0.792 156 Q CB 2.674 30.518 28.738 -1.491 0.000 1.484 156 Q HN 0.713 nan 8.270 nan 0.000 0.446 157 A N 0.545 123.290 122.820 -0.124 0.000 2.556 157 A HA 0.789 5.109 4.320 -0.000 0.000 0.294 157 A C -1.944 175.824 177.584 0.306 0.000 1.091 157 A CA -0.643 51.437 52.037 0.071 0.000 0.704 157 A CB 1.395 20.396 19.000 0.002 0.000 1.300 157 A HN 0.664 nan 8.150 nan 0.000 0.406 158 Y N -0.431 119.978 120.300 0.182 0.000 2.477 158 Y HA 0.785 5.335 4.550 -0.000 0.000 0.347 158 Y C -0.032 175.956 175.900 0.147 0.000 0.981 158 Y CA -1.123 57.076 58.100 0.164 0.000 1.033 158 Y CB 1.138 39.691 38.460 0.155 0.000 1.245 158 Y HN 0.739 nan 8.280 nan 0.000 0.455 159 R N 1.989 122.667 120.500 0.295 0.000 2.698 159 R HA 0.042 4.382 4.340 -0.000 0.000 0.266 159 R C -0.881 175.604 176.300 0.309 0.000 1.026 159 R CA 0.822 57.047 56.100 0.209 0.000 1.102 159 R CB 0.263 30.649 30.300 0.144 0.000 0.978 159 R HN 0.975 nan 8.270 nan 0.000 0.436 160 Y N 1.412 121.741 120.300 0.048 0.000 3.189 160 Y HA 0.110 4.660 4.550 -0.000 0.000 0.213 160 Y C -0.968 174.962 175.900 0.050 0.000 1.032 160 Y CA -0.216 57.900 58.100 0.027 0.000 1.482 160 Y CB 0.408 38.801 38.460 -0.111 0.000 1.460 160 Y HN 0.571 nan 8.280 nan 0.000 0.398 161 Y N 1.906 122.207 120.300 0.001 0.000 2.446 161 Y HA 0.514 5.063 4.550 -0.000 0.000 0.338 161 Y C -1.404 174.495 175.900 -0.001 0.000 1.055 161 Y CA -1.198 56.872 58.100 -0.050 0.000 1.101 161 Y CB 1.563 40.052 38.460 0.048 0.000 1.221 161 Y HN 0.176 nan 8.280 nan 0.000 0.460 162 D N 6.825 127.020 120.400 -0.343 0.000 2.462 162 D HA 0.399 5.039 4.640 -0.000 0.000 0.245 162 D C -2.293 173.656 176.300 -0.585 0.000 1.122 162 D CA -2.473 51.348 54.000 -0.299 0.000 0.864 162 D CB 2.010 42.672 40.800 -0.230 0.000 1.098 162 D HN 0.237 nan 8.370 nan 0.000 0.541 163 P HA -0.075 nan 4.420 nan 0.000 0.223 163 P C 0.644 177.812 177.300 -0.221 0.000 1.151 163 P CA 0.812 63.748 63.100 -0.274 0.000 0.787 163 P CB 0.284 32.018 31.700 0.056 0.000 0.788 164 K N -1.032 119.259 120.400 -0.181 0.000 2.148 164 K HA -0.012 4.307 4.320 -0.000 0.000 0.204 164 K C 1.601 178.104 176.600 -0.160 0.000 1.050 164 K CA 1.330 57.534 56.287 -0.139 0.000 0.942 164 K CB -0.542 31.900 32.500 -0.098 0.000 0.724 164 K HN 0.058 nan 8.250 nan 0.000 0.446 165 T N -0.597 113.832 114.554 -0.209 0.000 3.010 165 T HA 0.073 4.423 4.350 -0.000 0.000 0.257 165 T C 0.118 174.680 174.700 -0.230 0.000 1.020 165 T CA -0.077 61.910 62.100 -0.189 0.000 0.938 165 T CB -0.074 68.692 68.868 -0.170 0.000 1.049 165 T HN 0.227 nan 8.240 nan 0.000 0.522 166 C N 3.520 122.589 119.300 -0.385 0.000 4.350 166 C HA -0.075 4.385 4.460 -0.000 0.000 0.302 166 C C 0.837 175.704 174.990 -0.205 0.000 1.390 166 C CA 0.469 59.280 59.018 -0.345 0.000 2.016 166 C CB -2.960 24.709 27.740 -0.118 0.000 1.271 166 C HN 0.779 nan 8.230 nan 0.000 0.760 167 S N -1.862 113.604 115.700 -0.389 0.000 2.615 167 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 167 S C -0.785 173.682 174.600 -0.222 0.000 1.161 167 S CA -1.088 57.013 58.200 -0.165 0.000 0.817 167 S CB 0.889 64.025 63.200 -0.107 0.000 1.131 167 S HN 0.651 nan 8.310 nan 0.000 0.467 168 L N 2.214 123.332 121.223 -0.175 0.000 2.578 168 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 168 L C 0.182 176.935 176.870 -0.194 0.000 1.227 168 L CA 0.918 55.578 54.840 -0.300 0.000 0.900 168 L CB 0.033 41.913 42.059 -0.299 0.000 1.144 168 L HN 0.840 nan 8.230 nan 0.000 0.496 169 D N 3.484 123.772 120.400 -0.187 0.000 2.639 169 D HA -0.030 4.610 4.640 -0.000 0.000 0.233 169 D C 1.016 177.306 176.300 -0.016 0.000 1.161 169 D CA -0.133 53.819 54.000 -0.079 0.000 1.003 169 D CB -0.204 40.561 40.800 -0.059 0.000 1.034 169 D HN 0.454 nan 8.370 nan 0.000 0.514 170 F N 1.155 121.008 119.950 -0.162 0.000 2.250 170 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 170 F C 1.976 177.737 175.800 -0.065 0.000 1.077 170 F CA 1.241 59.167 58.000 -0.124 0.000 1.348 170 F CB -0.066 38.865 39.000 -0.115 0.000 1.040 170 F HN 0.170 nan 8.300 nan 0.000 0.509 171 T N -0.654 113.929 114.554 0.049 0.000 2.614 171 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 171 T C 2.204 176.857 174.700 -0.078 0.000 1.055 171 T CA 1.658 63.747 62.100 -0.019 0.000 1.162 171 T CB -1.156 67.727 68.868 0.025 0.000 0.863 171 T HN 0.403 nan 8.240 nan 0.000 0.414 172 G N 0.964 109.740 108.800 -0.040 0.000 2.442 172 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 172 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 172 G C 1.816 176.701 174.900 -0.025 0.000 1.141 172 G CA 1.091 46.181 45.100 -0.017 0.000 0.763 172 G HN 0.583 nan 8.290 nan 0.000 0.554 173 A N 0.767 123.555 122.820 -0.054 0.000 1.865 173 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 173 A C 2.465 179.936 177.584 -0.187 0.000 1.191 173 A CA 2.166 54.176 52.037 -0.044 0.000 0.623 173 A CB -0.391 18.561 19.000 -0.081 0.000 0.826 173 A HN 0.296 nan 8.150 nan 0.000 0.444 174 M N 0.090 119.487 119.600 -0.338 0.000 2.086 174 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 174 M C 2.087 178.281 176.300 -0.176 0.000 1.067 174 M CA 2.077 57.183 55.300 -0.324 0.000 1.116 174 M CB -1.548 30.823 32.600 -0.382 0.000 1.348 174 M HN 0.756 nan 8.290 nan 0.000 0.407 175 E N 0.371 120.498 120.200 -0.121 0.000 2.021 175 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 175 E C 1.564 178.134 176.600 -0.050 0.000 1.015 175 E CA 1.677 58.038 56.400 -0.065 0.000 0.824 175 E CB -0.645 29.034 29.700 -0.035 0.000 0.762 175 E HN 0.342 nan 8.360 nan 0.000 0.454 176 D N 1.105 121.493 120.400 -0.020 0.000 2.127 176 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 176 D C 2.159 178.421 176.300 -0.064 0.000 1.000 176 D CA 1.417 55.425 54.000 0.014 0.000 0.839 176 D CB -0.438 40.430 40.800 0.113 0.000 0.955 176 D HN 0.248 nan 8.370 nan 0.000 0.446 177 I N 1.171 121.659 120.570 -0.136 0.000 2.118 177 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 177 I C 2.559 178.570 176.117 -0.176 0.000 1.070 177 I CA 1.666 62.829 61.300 -0.228 0.000 1.327 177 I CB -0.564 37.261 38.000 -0.290 0.000 1.034 177 I HN 0.057 nan 8.210 nan 0.000 0.405 178 S N 0.873 116.495 115.700 -0.130 0.000 2.419 178 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 178 S C 1.733 176.285 174.600 -0.081 0.000 1.019 178 S CA 1.120 59.263 58.200 -0.095 0.000 0.982 178 S CB -0.423 62.732 63.200 -0.075 0.000 0.789 178 S HN 0.480 nan 8.310 nan 0.000 0.490 179 K N 0.456 120.810 120.400 -0.076 0.000 2.404 179 K HA 0.338 4.658 4.320 -0.000 0.000 0.194 179 K C -0.014 176.539 176.600 -0.078 0.000 1.023 179 K CA -0.114 56.142 56.287 -0.052 0.000 1.094 179 K CB -0.034 32.457 32.500 -0.015 0.000 0.841 179 K HN 0.464 nan 8.250 nan 0.000 0.523 180 I N 3.571 124.041 120.570 -0.166 0.000 2.618 180 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 180 I C -2.139 173.887 176.117 -0.152 0.000 1.146 180 I CA -2.177 58.953 61.300 -0.283 0.000 1.425 180 I CB 0.292 37.941 38.000 -0.586 0.000 1.383 180 I HN -0.176 nan 8.210 nan 0.000 0.562 181 P HA 0.027 nan 4.420 nan 0.000 0.266 181 P C -0.550 176.750 177.300 -0.001 0.000 1.195 181 P CA -0.112 62.988 63.100 0.001 0.000 0.768 181 P CB 0.352 32.093 31.700 0.068 0.000 0.838 182 E N 1.787 121.993 120.200 0.010 0.000 2.447 182 E HA -0.078 4.272 4.350 -0.000 0.000 0.259 182 E C 0.469 177.101 176.600 0.053 0.000 1.196 182 E CA -0.095 56.311 56.400 0.009 0.000 0.995 182 E CB -0.047 29.650 29.700 -0.006 0.000 0.974 182 E HN 0.295 nan 8.360 nan 0.000 0.465 183 K N -0.818 119.607 120.400 0.041 0.000 3.086 183 K HA -0.225 4.095 4.320 -0.000 0.000 0.288 183 K C -0.139 176.667 176.600 0.343 0.000 1.127 183 K CA 0.753 57.102 56.287 0.104 0.000 0.854 183 K CB -1.171 31.297 32.500 -0.052 0.000 1.213 183 K HN 0.354 nan 8.250 nan 0.000 0.456 184 S N 0.000 115.848 115.700 0.247 0.000 2.640 184 S HA 0.452 4.922 4.470 -0.000 0.000 0.262 184 S C 0.706 175.433 174.600 0.211 0.000 1.232 184 S CA -0.478 57.901 58.200 0.297 0.000 0.988 184 S CB 0.803 64.129 63.200 0.209 0.000 1.034 184 S HN 0.215 nan 8.310 nan 0.000 0.569 185 I N 0.942 121.605 120.570 0.155 0.000 2.460 185 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 185 I C -0.594 175.578 176.117 0.090 0.000 0.989 185 I CA -0.271 61.033 61.300 0.007 0.000 1.173 185 I CB 1.273 39.187 38.000 -0.143 0.000 1.338 185 I HN 0.408 nan 8.210 nan 0.000 0.456 186 I N 6.455 127.049 120.570 0.040 0.000 2.439 186 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 186 I C -1.211 174.918 176.117 0.021 0.000 1.021 186 I CA -0.809 60.527 61.300 0.060 0.000 1.091 186 I CB 1.635 39.629 38.000 -0.011 0.000 1.242 186 I HN 0.471 nan 8.210 nan 0.000 0.439 187 L N 8.464 129.706 121.223 0.033 0.000 2.305 187 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 187 L C -1.444 175.422 176.870 -0.007 0.000 1.085 187 L CA 0.111 54.898 54.840 -0.087 0.000 0.813 187 L CB 0.875 42.763 42.059 -0.286 0.000 1.157 187 L HN 0.523 nan 8.230 nan 0.000 0.436 188 L N 4.944 126.063 121.223 -0.173 0.000 2.409 188 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 188 L C -0.606 176.274 176.870 0.017 0.000 0.980 188 L CA -0.561 54.217 54.840 -0.103 0.000 0.826 188 L CB 1.735 43.474 42.059 -0.532 0.000 1.268 188 L HN 0.535 nan 8.230 nan 0.000 0.407 189 H N 2.363 121.502 119.070 0.115 0.000 2.819 189 H HA 0.144 4.700 4.556 -0.000 0.000 0.303 189 H C 0.810 176.387 175.328 0.414 0.000 1.058 189 H CA -0.003 56.179 56.048 0.222 0.000 1.471 189 H CB 1.721 31.590 29.762 0.179 0.000 1.480 189 H HN 0.912 nan 8.280 nan 0.000 0.517 190 A N 3.864 127.009 122.820 0.542 0.000 1.948 190 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 190 A C 1.112 178.986 177.584 0.485 0.000 1.177 190 A CA 1.516 53.871 52.037 0.530 0.000 0.636 190 A CB -0.451 18.735 19.000 0.309 0.000 0.815 190 A HN 0.878 nan 8.150 nan 0.000 0.449 191 C N -6.547 113.033 119.300 0.467 0.000 3.099 191 C HA 0.616 5.076 4.460 -0.000 0.000 0.357 191 C C 0.165 175.385 174.990 0.383 0.000 1.171 191 C CA -0.822 58.452 59.018 0.427 0.000 1.129 191 C CB 0.564 28.512 27.740 0.347 0.000 1.420 191 C HN 2.311 nan 8.230 nan 0.000 0.510 192 A N 1.986 124.992 122.820 0.311 0.000 2.301 192 A HA -0.027 4.293 4.320 -0.000 0.000 0.283 192 A C 0.084 177.789 177.584 0.201 0.000 1.419 192 A CA 1.146 53.300 52.037 0.194 0.000 0.730 192 A CB -1.933 17.113 19.000 0.076 0.000 1.161 192 A HN 2.514 nan 8.150 nan 0.000 0.356 193 H N 2.224 121.348 119.070 0.089 0.000 3.026 193 H HA 0.188 4.743 4.556 -0.000 0.000 0.289 193 H C 0.375 175.599 175.328 -0.173 0.000 1.022 193 H CA 0.753 56.751 56.048 -0.085 0.000 1.477 193 H CB 0.433 30.072 29.762 -0.205 0.000 1.510 193 H HN 0.679 nan 8.280 nan 0.000 0.535 194 N N 6.846 125.292 118.700 -0.423 0.000 2.488 194 N HA 0.056 4.796 4.740 -0.000 0.000 0.274 194 N C -2.037 173.100 175.510 -0.622 0.000 1.111 194 N CA -1.903 50.908 53.050 -0.397 0.000 0.974 194 N CB 1.349 39.725 38.487 -0.185 0.000 1.089 194 N HN 0.443 nan 8.380 nan 0.000 0.465 195 P HA 0.140 nan 4.420 nan 0.000 0.267 195 P C 0.780 177.691 177.300 -0.648 0.000 1.289 195 P CA 0.136 62.848 63.100 -0.646 0.000 0.866 195 P CB 0.543 31.857 31.700 -0.644 0.000 1.309 196 T N -0.063 114.171 114.554 -0.533 0.000 2.737 196 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 196 T C 1.556 176.189 174.700 -0.111 0.000 1.038 196 T CA 2.153 63.931 62.100 -0.536 0.000 1.144 196 T CB -0.953 67.674 68.868 -0.402 0.000 0.866 196 T HN 0.296 nan 8.240 nan 0.000 0.434 197 G N 0.458 109.292 108.800 0.057 0.000 2.143 197 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 197 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 197 G C 0.134 175.121 174.900 0.145 0.000 0.991 197 G CA 0.148 45.322 45.100 0.123 0.000 0.689 197 G HN 0.573 nan 8.290 nan 0.000 0.522 198 V N 1.392 121.393 119.914 0.145 0.000 2.349 198 V HA 0.498 4.618 4.120 -0.000 0.000 0.284 198 V C -0.709 175.473 176.094 0.147 0.000 1.014 198 V CA -0.867 61.513 62.300 0.134 0.000 0.826 198 V CB 1.623 33.530 31.823 0.141 0.000 1.009 198 V HN 0.258 nan 8.190 nan 0.000 0.431 199 D N 5.722 126.209 120.400 0.144 0.000 2.272 199 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 199 D C -2.469 173.840 176.300 0.014 0.000 0.990 199 D CA -1.535 52.568 54.000 0.172 0.000 0.931 199 D CB 1.805 42.769 40.800 0.274 0.000 1.195 199 D HN 0.240 nan 8.370 nan 0.000 0.477 200 P HA 0.136 nan 4.420 nan 0.000 0.269 200 P C -0.146 177.054 177.300 -0.166 0.000 1.209 200 P CA -0.065 62.805 63.100 -0.383 0.000 0.776 200 P CB 0.712 31.819 31.700 -0.987 0.000 0.876 201 R N 1.513 121.928 120.500 -0.142 0.000 2.410 201 R HA 0.075 4.414 4.340 -0.000 0.000 0.288 201 R C 1.650 177.994 176.300 0.073 0.000 1.051 201 R CA -0.235 55.844 56.100 -0.034 0.000 1.021 201 R CB 0.356 30.579 30.300 -0.128 0.000 1.032 201 R HN 0.497 nan 8.270 nan 0.000 0.481 202 Q N 1.689 121.550 119.800 0.101 0.000 2.146 202 Q HA -0.357 3.983 4.340 -0.000 0.000 0.217 202 Q C 0.917 176.996 176.000 0.131 0.000 1.023 202 Q CA 2.884 58.675 55.803 -0.019 0.000 0.903 202 Q CB 0.099 28.563 28.738 -0.455 0.000 0.990 202 Q HN 0.678 nan 8.270 nan 0.000 0.413 203 E N 0.027 120.226 120.200 -0.001 0.000 2.077 203 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 203 E C 2.044 178.694 176.600 0.083 0.000 0.989 203 E CA 1.670 58.086 56.400 0.027 0.000 0.800 203 E CB -0.215 29.456 29.700 -0.049 0.000 0.746 203 E HN 0.526 nan 8.360 nan 0.000 0.452 204 Q N -0.409 119.368 119.800 -0.038 0.000 2.124 204 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 204 Q C 1.866 178.111 176.000 0.408 0.000 0.977 204 Q CA 1.275 57.029 55.803 -0.082 0.000 0.850 204 Q CB -0.321 28.014 28.738 -0.672 0.000 0.901 204 Q HN 0.421 nan 8.270 nan 0.000 0.429 205 W N 1.438 122.930 121.300 0.320 0.000 2.342 205 W HA -0.190 4.470 4.660 -0.000 0.000 0.297 205 W C 2.084 178.830 176.519 0.378 0.000 1.213 205 W CA 0.654 58.277 57.345 0.463 0.000 1.251 205 W CB 0.192 30.004 29.460 0.587 0.000 1.136 205 W HN 0.086 nan 8.180 nan 0.000 0.526 206 K N -0.123 120.583 120.400 0.510 0.000 2.057 206 K HA -0.227 4.092 4.320 -0.000 0.000 0.207 206 K C 1.612 178.399 176.600 0.313 0.000 1.049 206 K CA 1.575 58.047 56.287 0.308 0.000 0.931 206 K CB -0.373 32.250 32.500 0.204 0.000 0.714 206 K HN -0.024 nan 8.250 nan 0.000 0.440 207 E N 1.086 121.487 120.200 0.334 0.000 2.268 207 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 207 E C 1.665 178.424 176.600 0.265 0.000 0.995 207 E CA 0.608 57.184 56.400 0.293 0.000 0.836 207 E CB -0.004 29.942 29.700 0.410 0.000 0.763 207 E HN 0.215 nan 8.360 nan 0.000 0.491 208 L N -0.797 120.660 121.223 0.389 0.000 2.068 208 L HA 0.002 4.342 4.340 -0.000 0.000 0.204 208 L C 2.447 179.461 176.870 0.239 0.000 1.076 208 L CA 0.850 55.893 54.840 0.338 0.000 0.753 208 L CB -0.660 41.720 42.059 0.534 0.000 0.910 208 L HN 0.132 nan 8.230 nan 0.000 0.439 209 A N 0.131 123.034 122.820 0.139 0.000 1.896 209 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 209 A C 2.519 180.009 177.584 -0.156 0.000 1.206 209 A CA 2.613 54.418 52.037 -0.386 0.000 0.647 209 A CB -0.957 17.550 19.000 -0.821 0.000 0.828 209 A HN 0.409 nan 8.150 nan 0.000 0.455 210 S N -0.745 114.938 115.700 -0.030 0.000 2.359 210 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 210 S C 1.869 176.460 174.600 -0.015 0.000 1.039 210 S CA 1.595 59.786 58.200 -0.015 0.000 1.042 210 S CB -0.620 62.598 63.200 0.030 0.000 0.915 210 S HN 0.370 nan 8.310 nan 0.000 0.439 211 V N 1.197 121.112 119.914 0.002 0.000 2.515 211 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 211 V C 2.228 178.311 176.094 -0.020 0.000 1.058 211 V CA 1.140 63.429 62.300 -0.019 0.000 1.064 211 V CB -0.615 31.185 31.823 -0.038 0.000 0.675 211 V HN 0.314 nan 8.190 nan 0.000 0.461 212 V N 0.383 120.303 119.914 0.010 0.000 2.358 212 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 212 V C 2.456 178.553 176.094 0.006 0.000 1.047 212 V CA 2.398 64.720 62.300 0.036 0.000 1.035 212 V CB -0.489 31.439 31.823 0.175 0.000 0.658 212 V HN 0.666 nan 8.190 nan 0.000 0.452 213 K N 0.991 121.373 120.400 -0.029 0.000 2.103 213 K HA -0.211 4.108 4.320 -0.000 0.000 0.204 213 K C 2.156 178.737 176.600 -0.032 0.000 1.052 213 K CA 1.943 58.206 56.287 -0.039 0.000 0.945 213 K CB -0.274 32.179 32.500 -0.077 0.000 0.722 213 K HN 0.430 nan 8.250 nan 0.000 0.443 214 K N 0.331 120.712 120.400 -0.031 0.000 2.025 214 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 214 K C 1.702 178.285 176.600 -0.028 0.000 1.049 214 K CA 1.101 57.371 56.287 -0.028 0.000 0.933 214 K CB 0.026 32.511 32.500 -0.024 0.000 0.714 214 K HN 0.032 nan 8.250 nan 0.000 0.438 215 R N 0.984 121.465 120.500 -0.032 0.000 2.323 215 R HA 0.010 4.350 4.340 -0.000 0.000 0.198 215 R C -0.002 176.281 176.300 -0.028 0.000 0.988 215 R CA 0.363 56.442 56.100 -0.036 0.000 1.041 215 R CB -1.149 29.119 30.300 -0.053 0.000 0.926 215 R HN 0.515 nan 8.270 nan 0.000 0.476 216 N N 0.879 119.566 118.700 -0.022 0.000 2.681 216 N HA -0.173 4.567 4.740 -0.000 0.000 0.259 216 N C -1.118 174.397 175.510 0.009 0.000 1.066 216 N CA -0.043 52.997 53.050 -0.017 0.000 0.717 216 N CB -0.627 37.833 38.487 -0.044 0.000 0.885 216 N HN 0.150 nan 8.380 nan 0.000 0.547 217 L N 1.266 122.506 121.223 0.029 0.000 2.344 217 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 217 L C 0.329 177.253 176.870 0.090 0.000 1.035 217 L CA -0.917 53.955 54.840 0.054 0.000 0.807 217 L CB 1.387 43.453 42.059 0.013 0.000 1.237 217 L HN 0.140 nan 8.230 nan 0.000 0.442 218 L N 2.330 123.614 121.223 0.101 0.000 2.290 218 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 218 L C -0.010 176.891 176.870 0.052 0.000 1.078 218 L CA 0.164 55.046 54.840 0.069 0.000 0.815 218 L CB 1.180 43.185 42.059 -0.089 0.000 1.162 218 L HN 0.669 nan 8.230 nan 0.000 0.435 219 A N 4.815 127.703 122.820 0.114 0.000 2.271 219 A HA 0.422 4.742 4.320 -0.000 0.000 0.317 219 A C -1.501 176.183 177.584 0.167 0.000 1.245 219 A CA -0.379 51.729 52.037 0.117 0.000 0.857 219 A CB 0.243 19.364 19.000 0.202 0.000 1.175 219 A HN 0.613 nan 8.150 nan 0.000 0.512 220 Y N 2.839 123.118 120.300 -0.035 0.000 2.342 220 Y HA 0.594 5.143 4.550 -0.000 0.000 0.338 220 Y C -1.336 174.541 175.900 -0.039 0.000 0.965 220 Y CA -1.656 56.468 58.100 0.040 0.000 1.159 220 Y CB 0.562 39.038 38.460 0.027 0.000 1.157 220 Y HN 0.556 nan 8.280 nan 0.000 0.486 221 F N 4.075 124.238 119.950 0.356 0.000 2.404 221 F HA 0.236 4.763 4.527 -0.000 0.000 0.339 221 F C 0.271 176.176 175.800 0.174 0.000 1.105 221 F CA -0.560 57.535 58.000 0.158 0.000 1.087 221 F CB 0.947 39.954 39.000 0.011 0.000 1.143 221 F HN 0.379 nan 8.300 nan 0.000 0.491 222 D N 4.761 125.269 120.400 0.180 0.000 2.396 222 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 222 D C -0.717 175.649 176.300 0.109 0.000 1.121 222 D CA -0.180 53.862 54.000 0.071 0.000 0.853 222 D CB 0.889 41.613 40.800 -0.127 0.000 1.043 222 D HN 0.542 nan 8.370 nan 0.000 0.500 223 M N 3.929 123.583 119.600 0.090 0.000 2.999 223 M HA 0.395 4.875 4.480 -0.000 0.000 0.206 223 M C 0.184 176.437 176.300 -0.078 0.000 1.111 223 M CA -0.529 54.799 55.300 0.045 0.000 0.946 223 M CB 0.683 33.311 32.600 0.046 0.000 1.330 223 M HN 0.375 nan 8.290 nan 0.000 0.533 224 A N 1.165 123.884 122.820 -0.169 0.000 2.123 224 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 224 A C 0.421 177.603 177.584 -0.671 0.000 1.152 224 A CA 0.808 52.569 52.037 -0.460 0.000 0.728 224 A CB -0.180 18.410 19.000 -0.682 0.000 0.814 224 A HN 0.807 nan 8.150 nan 0.000 0.464 225 Y N -0.113 120.208 120.300 0.035 0.000 2.720 225 Y HA 0.292 4.842 4.550 -0.000 0.000 0.268 225 Y C 0.655 176.677 175.900 0.203 0.000 1.142 225 Y CA -0.700 57.477 58.100 0.130 0.000 1.193 225 Y CB -0.181 38.359 38.460 0.133 0.000 1.176 225 Y HN 0.315 nan 8.280 nan 0.000 0.542 226 Q N 1.293 121.204 119.800 0.185 0.000 2.275 226 Q HA 0.195 4.535 4.340 -0.000 0.000 0.293 226 Q C 1.080 177.140 176.000 0.100 0.000 1.129 226 Q CA 1.421 57.296 55.803 0.120 0.000 0.971 226 Q CB -0.085 28.670 28.738 0.029 0.000 1.098 226 Q HN 0.846 nan 8.270 nan 0.000 0.386 227 G N 3.428 112.256 108.800 0.046 0.000 2.159 227 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 227 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 227 G C -0.006 174.767 174.900 -0.212 0.000 0.986 227 G CA -0.040 44.983 45.100 -0.128 0.000 0.651 227 G HN 0.653 nan 8.290 nan 0.000 0.523 228 F N 0.524 120.511 119.950 0.063 0.000 2.704 228 F HA 0.572 5.099 4.527 -0.000 0.000 0.304 228 F C 2.287 178.117 175.800 0.050 0.000 1.094 228 F CA 1.103 59.142 58.000 0.065 0.000 1.275 228 F CB 0.505 39.594 39.000 0.150 0.000 1.073 228 F HN 0.277 nan 8.300 nan 0.000 0.586 229 A N -0.978 121.975 122.820 0.222 0.000 1.997 229 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 229 A C 1.959 179.604 177.584 0.103 0.000 1.178 229 A CA 1.430 53.569 52.037 0.170 0.000 0.698 229 A CB -0.419 18.698 19.000 0.195 0.000 0.842 229 A HN 0.239 nan 8.150 nan 0.000 0.458 230 S N -3.780 111.954 115.700 0.056 0.000 2.679 230 S HA 0.428 4.898 4.470 -0.000 0.000 0.258 230 S C 1.328 175.901 174.600 -0.045 0.000 1.068 230 S CA 1.175 59.382 58.200 0.013 0.000 1.115 230 S CB 0.342 63.553 63.200 0.018 0.000 1.078 230 S HN 1.889 nan 8.310 nan 0.000 0.603 231 G N 0.955 109.697 108.800 -0.096 0.000 2.195 231 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 231 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 231 G C -0.291 174.499 174.900 -0.183 0.000 0.984 231 G CA 0.239 45.233 45.100 -0.178 0.000 0.633 231 G HN 0.736 nan 8.290 nan 0.000 0.525 232 D N 0.004 120.332 120.400 -0.120 0.000 2.308 232 D HA 0.600 5.240 4.640 -0.000 0.000 0.242 232 D C 1.920 178.158 176.300 -0.103 0.000 1.059 232 D CA -0.160 53.770 54.000 -0.116 0.000 0.830 232 D CB 0.772 41.532 40.800 -0.068 0.000 1.161 232 D HN 0.352 nan 8.370 nan 0.000 0.494 233 I N 1.711 122.191 120.570 -0.151 0.000 2.193 233 I HA -0.103 4.067 4.170 -0.000 0.000 0.240 233 I C 1.154 177.239 176.117 -0.053 0.000 1.084 233 I CA 0.900 62.132 61.300 -0.114 0.000 1.365 233 I CB -0.326 37.583 38.000 -0.152 0.000 1.064 233 I HN 0.283 nan 8.210 nan 0.000 0.410 234 N N 1.119 119.787 118.700 -0.053 0.000 2.043 234 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 234 N C 2.088 177.618 175.510 0.034 0.000 1.037 234 N CA 1.719 54.756 53.050 -0.020 0.000 0.851 234 N CB -0.281 38.192 38.487 -0.023 0.000 1.027 234 N HN 0.277 nan 8.380 nan 0.000 0.422 235 R N 0.490 121.011 120.500 0.035 0.000 2.159 235 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 235 R C 0.715 177.091 176.300 0.128 0.000 1.131 235 R CA 1.246 57.394 56.100 0.081 0.000 0.982 235 R CB -0.147 30.170 30.300 0.028 0.000 0.868 235 R HN 0.321 nan 8.270 nan 0.000 0.453 236 D N -0.418 120.032 120.400 0.083 0.000 2.219 236 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 236 D C 1.065 177.427 176.300 0.103 0.000 0.970 236 D CA 1.092 55.157 54.000 0.110 0.000 0.851 236 D CB 0.134 40.984 40.800 0.084 0.000 0.943 236 D HN 0.241 nan 8.370 nan 0.000 0.488 237 A N -0.870 121.977 122.820 0.044 0.000 2.345 237 A HA 0.094 4.414 4.320 -0.000 0.000 0.225 237 A C 1.587 179.120 177.584 -0.085 0.000 1.243 237 A CA -0.385 51.620 52.037 -0.053 0.000 0.875 237 A CB -0.806 18.130 19.000 -0.106 0.000 0.929 237 A HN 0.278 nan 8.150 nan 0.000 0.502 238 W N 1.184 122.424 121.300 -0.100 0.000 2.301 238 W HA -0.355 4.305 4.660 -0.000 0.000 0.325 238 W C 2.204 178.633 176.519 -0.149 0.000 1.250 238 W CA 3.030 60.321 57.345 -0.091 0.000 1.261 238 W CB -0.368 29.064 29.460 -0.045 0.000 1.157 238 W HN 0.376 nan 8.180 nan 0.000 0.473 239 A N 0.269 122.943 122.820 -0.242 0.000 1.873 239 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 239 A C 2.017 179.190 177.584 -0.684 0.000 1.193 239 A CA 2.230 53.830 52.037 -0.728 0.000 0.629 239 A CB -1.467 16.707 19.000 -1.376 0.000 0.826 239 A HN 0.546 nan 8.150 nan 0.000 0.447 240 L N 0.055 120.818 121.223 -0.766 0.000 1.944 240 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 240 L C 2.612 179.138 176.870 -0.574 0.000 1.075 240 L CA 2.581 56.821 54.840 -1.000 0.000 0.767 240 L CB -0.608 40.950 42.059 -0.834 0.000 0.890 240 L HN 0.420 nan 8.230 nan 0.000 0.434 241 R N -1.254 118.971 120.500 -0.459 0.000 2.119 241 R HA -0.259 4.081 4.340 -0.000 0.000 0.246 241 R C 2.406 178.491 176.300 -0.358 0.000 1.146 241 R CA 1.710 57.594 56.100 -0.359 0.000 0.962 241 R CB -1.322 28.785 30.300 -0.322 0.000 0.863 241 R HN 0.677 nan 8.270 nan 0.000 0.442 242 H N 0.434 119.119 119.070 -0.642 0.000 2.319 242 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 242 H C 1.885 177.042 175.328 -0.285 0.000 1.092 242 H CA 1.832 57.520 56.048 -0.600 0.000 1.302 242 H CB -0.107 29.024 29.762 -1.051 0.000 1.373 242 H HN 0.097 nan 8.280 nan 0.000 0.497 243 F N 0.971 120.680 119.950 -0.403 0.000 2.087 243 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 243 F C 2.901 178.552 175.800 -0.249 0.000 1.100 243 F CA 1.477 59.325 58.000 -0.254 0.000 1.226 243 F CB -0.538 38.405 39.000 -0.095 0.000 0.983 243 F HN 0.162 nan 8.300 nan 0.000 0.479 244 I N -0.108 120.413 120.570 -0.081 0.000 2.286 244 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 244 I C 2.460 178.483 176.117 -0.156 0.000 1.104 244 I CA 1.516 62.752 61.300 -0.107 0.000 1.397 244 I CB -0.579 37.340 38.000 -0.135 0.000 1.072 244 I HN 0.226 nan 8.210 nan 0.000 0.417 245 E N 0.668 120.736 120.200 -0.220 0.000 2.085 245 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 245 E C 1.622 178.087 176.600 -0.225 0.000 0.994 245 E CA 1.065 57.341 56.400 -0.207 0.000 0.801 245 E CB -0.403 29.183 29.700 -0.191 0.000 0.743 245 E HN 0.430 nan 8.360 nan 0.000 0.453 246 Q N 0.612 120.210 119.800 -0.337 0.000 2.491 246 Q HA 0.048 4.388 4.340 -0.000 0.000 0.214 246 Q C 0.695 176.587 176.000 -0.180 0.000 0.970 246 Q CA 0.914 56.544 55.803 -0.289 0.000 0.960 246 Q CB 0.260 28.740 28.738 -0.430 0.000 0.996 246 Q HN 0.577 nan 8.270 nan 0.000 0.524 247 G N 1.705 110.419 108.800 -0.143 0.000 2.324 247 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 247 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 247 G C -0.131 174.732 174.900 -0.061 0.000 1.079 247 G CA -0.078 44.971 45.100 -0.085 0.000 1.026 247 G HN 0.373 nan 8.290 nan 0.000 0.506 248 I N 0.462 121.005 120.570 -0.045 0.000 2.359 248 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 248 I C -0.550 175.607 176.117 0.066 0.000 1.018 248 I CA -0.937 60.382 61.300 0.032 0.000 1.173 248 I CB 1.328 39.382 38.000 0.090 0.000 1.326 248 I HN -0.093 nan 8.210 nan 0.000 0.462 249 D N 7.005 127.439 120.400 0.056 0.000 2.455 249 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 249 D C 0.449 176.793 176.300 0.074 0.000 1.224 249 D CA 0.138 54.169 54.000 0.051 0.000 0.999 249 D CB 0.602 41.431 40.800 0.049 0.000 1.072 249 D HN 0.320 nan 8.370 nan 0.000 0.514 250 V N 0.164 120.122 119.914 0.073 0.000 3.336 250 V HA 0.585 4.704 4.120 -0.000 0.000 0.304 250 V C 0.441 176.523 176.094 -0.020 0.000 1.073 250 V CA -0.765 61.592 62.300 0.095 0.000 1.074 250 V CB 1.522 33.456 31.823 0.186 0.000 1.161 250 V HN 0.185 nan 8.190 nan 0.000 0.460 251 V N 1.007 120.891 119.914 -0.051 0.000 2.735 251 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 251 V C -0.749 175.203 176.094 -0.238 0.000 1.061 251 V CA -0.608 61.502 62.300 -0.316 0.000 0.913 251 V CB 1.193 32.768 31.823 -0.413 0.000 1.005 251 V HN 1.602 nan 8.190 nan 0.000 0.428 252 L N 3.015 124.000 121.223 -0.397 0.000 2.505 252 L HA 0.893 5.233 4.340 -0.000 0.000 0.259 252 L C -0.476 176.458 176.870 0.108 0.000 0.952 252 L CA 0.015 54.869 54.840 0.022 0.000 0.840 252 L CB 2.182 44.230 42.059 -0.019 0.000 1.358 252 L HN 1.157 nan 8.230 nan 0.000 0.409 253 S N 3.120 119.054 115.700 0.390 0.000 2.509 253 S HA 0.807 5.277 4.470 -0.000 0.000 0.297 253 S C -0.798 173.897 174.600 0.159 0.000 1.118 253 S CA -0.368 58.041 58.200 0.348 0.000 1.074 253 S CB 1.391 64.834 63.200 0.405 0.000 1.038 253 S HN 0.826 nan 8.310 nan 0.000 0.498 254 Q N 1.473 121.338 119.800 0.110 0.000 2.397 254 Q HA 0.597 4.937 4.340 -0.000 0.000 0.275 254 Q C -1.403 174.589 176.000 -0.014 0.000 1.090 254 Q CA -0.671 55.125 55.803 -0.013 0.000 0.809 254 Q CB 2.439 31.138 28.738 -0.065 0.000 1.362 254 Q HN 0.694 nan 8.270 nan 0.000 0.431 255 S N 0.618 116.226 115.700 -0.153 0.000 2.513 255 S HA 0.513 4.983 4.470 -0.000 0.000 0.299 255 S C -1.183 173.261 174.600 -0.260 0.000 1.087 255 S CA -0.260 57.866 58.200 -0.122 0.000 1.012 255 S CB 0.587 63.665 63.200 -0.204 0.000 1.044 255 S HN 0.643 nan 8.310 nan 0.000 0.485 256 Y N 1.934 122.198 120.300 -0.060 0.000 2.612 256 Y HA 0.363 4.913 4.550 -0.000 0.000 0.250 256 Y C 1.748 177.553 175.900 -0.158 0.000 1.175 256 Y CA 0.100 58.160 58.100 -0.067 0.000 1.205 256 Y CB 0.162 38.595 38.460 -0.045 0.000 1.201 256 Y HN 0.782 nan 8.280 nan 0.000 0.532 257 A N 0.235 122.988 122.820 -0.111 0.000 1.898 257 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 257 A C 1.904 179.057 177.584 -0.719 0.000 1.181 257 A CA 1.731 53.551 52.037 -0.361 0.000 0.620 257 A CB -0.072 18.742 19.000 -0.311 0.000 0.819 257 A HN 0.264 nan 8.150 nan 0.000 0.442 258 K N 0.373 120.494 120.400 -0.466 0.000 2.056 258 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 258 K C 1.780 178.427 176.600 0.078 0.000 1.035 258 K CA 1.097 57.167 56.287 -0.361 0.000 0.955 258 K CB -0.465 31.863 32.500 -0.287 0.000 0.769 258 K HN 0.558 nan 8.250 nan 0.000 0.447 259 N N 0.882 119.748 118.700 0.277 0.000 2.405 259 N HA -0.208 4.531 4.740 -0.000 0.000 0.189 259 N C 0.984 176.775 175.510 0.468 0.000 1.021 259 N CA 1.681 55.021 53.050 0.483 0.000 0.891 259 N CB -0.075 38.658 38.487 0.410 0.000 0.955 259 N HN 0.272 nan 8.380 nan 0.000 0.443 260 M N -2.338 117.399 119.600 0.227 0.000 2.268 260 M HA 0.273 4.753 4.480 -0.000 0.000 0.355 260 M C 0.693 177.023 176.300 0.051 0.000 0.938 260 M CA 0.346 55.716 55.300 0.116 0.000 1.025 260 M CB 0.971 33.529 32.600 -0.069 0.000 1.773 260 M HN 0.197 nan 8.290 nan 0.000 0.613 261 G N 2.431 111.223 108.800 -0.013 0.000 2.323 261 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 261 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 261 G C 0.161 175.065 174.900 0.006 0.000 1.040 261 G CA 0.093 45.171 45.100 -0.038 0.000 0.942 261 G HN 0.518 nan 8.290 nan 0.000 0.506 262 L N -0.590 120.556 121.223 -0.129 0.000 2.928 262 L HA 0.269 4.609 4.340 -0.000 0.000 0.246 262 L C 2.141 179.023 176.870 0.020 0.000 1.239 262 L CA -0.876 53.951 54.840 -0.021 0.000 1.035 262 L CB -0.381 41.640 42.059 -0.063 0.000 1.360 262 L HN 0.319 nan 8.230 nan 0.000 0.529 263 Y N 1.270 121.589 120.300 0.032 0.000 2.012 263 Y HA -0.404 4.146 4.550 -0.000 0.000 0.243 263 Y C 2.504 178.410 175.900 0.010 0.000 1.237 263 Y CA 2.164 60.280 58.100 0.026 0.000 1.057 263 Y CB -1.060 37.423 38.460 0.038 0.000 0.866 263 Y HN 0.340 nan 8.280 nan 0.000 0.511 264 G N -1.009 107.914 108.800 0.205 0.000 2.448 264 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 264 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 264 G C 1.378 176.300 174.900 0.037 0.000 1.135 264 G CA 0.772 45.931 45.100 0.097 0.000 0.784 264 G HN 0.385 nan 8.290 nan 0.000 0.543 265 E N 0.273 120.484 120.200 0.019 0.000 2.347 265 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 265 E C 0.294 176.860 176.600 -0.058 0.000 1.008 265 E CA 0.130 56.510 56.400 -0.033 0.000 0.852 265 E CB 0.089 29.753 29.700 -0.060 0.000 0.783 265 E HN 0.111 nan 8.360 nan 0.000 0.505 266 R N -0.871 119.608 120.500 -0.035 0.000 2.983 266 R HA -0.148 4.192 4.340 -0.000 0.000 0.272 266 R C -0.722 175.531 176.300 -0.079 0.000 0.926 266 R CA 0.741 56.813 56.100 -0.048 0.000 0.667 266 R CB -2.981 27.279 30.300 -0.066 0.000 1.540 266 R HN 0.170 nan 8.270 nan 0.000 0.467 267 A N 0.435 123.226 122.820 -0.048 0.000 2.323 267 A HA 0.819 5.139 4.320 -0.000 0.000 0.305 267 A C 0.636 178.369 177.584 0.248 0.000 1.275 267 A CA 0.344 52.340 52.037 -0.068 0.000 0.804 267 A CB 1.559 20.414 19.000 -0.242 0.000 1.152 267 A HN 0.836 nan 8.150 nan 0.000 0.487 268 G N 0.097 109.106 108.800 0.348 0.000 2.731 268 G HA2 0.945 4.904 3.960 -0.000 0.000 0.309 268 G HA3 0.945 4.904 3.960 -0.000 0.000 0.309 268 G C -0.773 174.418 174.900 0.484 0.000 1.273 268 G CA 0.200 45.594 45.100 0.490 0.000 0.798 268 G HN 1.987 nan 8.290 nan 0.000 0.509 269 A N -1.615 121.404 122.820 0.333 0.000 2.566 269 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 269 A C -2.343 175.427 177.584 0.310 0.000 1.071 269 A CA -0.498 51.720 52.037 0.302 0.000 0.658 269 A CB 1.279 20.404 19.000 0.207 0.000 1.285 269 A HN 1.923 nan 8.150 nan 0.000 0.427 270 F N 0.846 120.860 119.950 0.106 0.000 2.539 270 F HA 0.705 5.232 4.527 -0.000 0.000 0.318 270 F C -0.451 175.364 175.800 0.025 0.000 1.135 270 F CA 0.056 58.102 58.000 0.077 0.000 0.915 270 F CB 2.248 41.291 39.000 0.071 0.000 1.176 270 F HN 0.529 nan 8.300 nan 0.000 0.440 271 T N 5.656 119.810 114.554 -0.666 0.000 2.841 271 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 271 T C -1.126 173.110 174.700 -0.775 0.000 1.000 271 T CA -0.627 61.177 62.100 -0.493 0.000 0.977 271 T CB 1.797 70.553 68.868 -0.188 0.000 0.979 271 T HN 0.356 nan 8.240 nan 0.000 0.446 272 V N 4.116 123.754 119.914 -0.461 0.000 2.448 272 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 272 V C -0.537 175.488 176.094 -0.114 0.000 1.025 272 V CA -0.967 61.147 62.300 -0.311 0.000 0.859 272 V CB 1.684 33.361 31.823 -0.243 0.000 0.988 272 V HN 0.730 nan 8.190 nan 0.000 0.431 273 I N 4.015 124.546 120.570 -0.064 0.000 2.306 273 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 273 I C 0.264 176.395 176.117 0.023 0.000 1.036 273 I CA 0.043 61.345 61.300 0.003 0.000 1.221 273 I CB 0.832 38.825 38.000 -0.012 0.000 1.385 273 I HN 0.634 nan 8.210 nan 0.000 0.472 274 C N 5.457 124.775 119.300 0.029 0.000 2.325 274 C HA 0.390 4.850 4.460 -0.000 0.000 0.370 274 C C 2.266 177.272 174.990 0.026 0.000 1.217 274 C CA -0.723 58.312 59.018 0.029 0.000 2.254 274 C CB 1.845 29.591 27.740 0.009 0.000 2.282 274 C HN 0.781 nan 8.230 nan 0.000 0.564 275 R N 0.181 120.695 120.500 0.025 0.000 2.081 275 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 275 R C -0.344 175.961 176.300 0.009 0.000 1.131 275 R CA 1.705 57.815 56.100 0.017 0.000 0.960 275 R CB -0.017 30.294 30.300 0.019 0.000 0.856 275 R HN 0.871 nan 8.270 nan 0.000 0.436 276 D N -3.695 116.708 120.400 0.004 0.000 2.752 276 D HA 0.245 4.885 4.640 -0.000 0.000 0.313 276 D C -0.249 176.040 176.300 -0.018 0.000 1.225 276 D CA -0.214 53.783 54.000 -0.005 0.000 0.976 276 D CB 0.474 41.268 40.800 -0.010 0.000 1.443 276 D HN -0.073 nan 8.370 nan 0.000 0.515 277 A N -0.247 122.555 122.820 -0.030 0.000 2.014 277 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 277 A C 1.795 179.346 177.584 -0.055 0.000 1.163 277 A CA 2.028 54.032 52.037 -0.056 0.000 0.652 277 A CB -0.711 18.251 19.000 -0.063 0.000 0.808 277 A HN 0.628 nan 8.150 nan 0.000 0.449 278 E N 0.915 121.093 120.200 -0.037 0.000 2.072 278 E HA -0.238 4.111 4.350 -0.000 0.000 0.191 278 E C 1.805 178.385 176.600 -0.033 0.000 0.985 278 E CA 1.828 58.208 56.400 -0.034 0.000 0.801 278 E CB -0.454 29.233 29.700 -0.023 0.000 0.750 278 E HN 0.674 nan 8.360 nan 0.000 0.452 279 E N 0.229 120.415 120.200 -0.023 0.000 2.058 279 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 279 E C 2.033 178.615 176.600 -0.030 0.000 0.997 279 E CA 1.614 58.005 56.400 -0.014 0.000 0.801 279 E CB -0.480 29.222 29.700 0.003 0.000 0.746 279 E HN 0.380 nan 8.360 nan 0.000 0.450 280 A N 1.302 124.094 122.820 -0.047 0.000 1.917 280 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 280 A C 2.033 179.559 177.584 -0.095 0.000 1.182 280 A CA 2.293 54.280 52.037 -0.084 0.000 0.633 280 A CB -0.591 18.334 19.000 -0.126 0.000 0.819 280 A HN 0.328 nan 8.150 nan 0.000 0.448 281 K N -0.606 119.745 120.400 -0.082 0.000 2.148 281 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 281 K C 2.208 178.772 176.600 -0.061 0.000 1.050 281 K CA 1.237 57.478 56.287 -0.077 0.000 0.942 281 K CB -0.195 32.265 32.500 -0.067 0.000 0.724 281 K HN 0.426 nan 8.250 nan 0.000 0.446 282 R N 0.975 121.445 120.500 -0.050 0.000 2.070 282 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 282 R C 2.422 178.687 176.300 -0.059 0.000 1.138 282 R CA 1.256 57.329 56.100 -0.046 0.000 0.936 282 R CB -0.843 29.435 30.300 -0.036 0.000 0.839 282 R HN -0.042 nan 8.270 nan 0.000 0.429 283 V N 2.110 121.990 119.914 -0.057 0.000 2.277 283 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 283 V C 2.535 178.573 176.094 -0.094 0.000 1.067 283 V CA 2.421 64.686 62.300 -0.058 0.000 1.047 283 V CB -0.653 31.148 31.823 -0.037 0.000 0.649 283 V HN 0.518 nan 8.190 nan 0.000 0.447 284 E N 0.906 121.048 120.200 -0.097 0.000 2.085 284 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 284 E C 2.225 178.795 176.600 -0.050 0.000 0.994 284 E CA 2.155 58.503 56.400 -0.086 0.000 0.801 284 E CB -0.521 29.125 29.700 -0.090 0.000 0.743 284 E HN 0.704 nan 8.360 nan 0.000 0.453 285 S N 0.381 116.056 115.700 -0.042 0.000 2.374 285 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 285 S C 2.065 176.671 174.600 0.009 0.000 1.037 285 S CA 1.471 59.660 58.200 -0.019 0.000 1.024 285 S CB -0.459 62.730 63.200 -0.017 0.000 0.861 285 S HN 0.337 nan 8.310 nan 0.000 0.456 286 Q N 0.878 120.685 119.800 0.011 0.000 2.230 286 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 286 Q C 2.354 178.453 176.000 0.164 0.000 0.963 286 Q CA 0.821 56.678 55.803 0.091 0.000 0.866 286 Q CB -0.514 28.192 28.738 -0.054 0.000 0.931 286 Q HN 0.600 nan 8.270 nan 0.000 0.452 287 L N 0.388 121.651 121.223 0.066 0.000 2.072 287 L HA -0.177 4.162 4.340 -0.000 0.000 0.205 287 L C 2.297 179.182 176.870 0.025 0.000 1.079 287 L CA 1.221 56.083 54.840 0.036 0.000 0.752 287 L CB -0.227 41.791 42.059 -0.070 0.000 0.906 287 L HN 0.122 nan 8.230 nan 0.000 0.436 288 K N 0.184 120.585 120.400 0.002 0.000 2.057 288 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 288 K C 1.978 178.564 176.600 -0.024 0.000 1.049 288 K CA 1.263 57.534 56.287 -0.027 0.000 0.931 288 K CB -0.174 32.309 32.500 -0.029 0.000 0.714 288 K HN 0.228 nan 8.250 nan 0.000 0.440 289 I N 1.267 121.848 120.570 0.019 0.000 2.700 289 I HA -0.211 3.958 4.170 -0.000 0.000 0.261 289 I C 2.112 178.249 176.117 0.034 0.000 1.219 289 I CA 0.780 62.096 61.300 0.027 0.000 1.463 289 I CB -0.097 37.946 38.000 0.072 0.000 1.092 289 I HN 0.253 nan 8.210 nan 0.000 0.452 290 L N 0.267 121.526 121.223 0.061 0.000 2.307 290 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 290 L C 2.194 179.052 176.870 -0.020 0.000 1.099 290 L CA 1.266 56.147 54.840 0.069 0.000 0.816 290 L CB 0.200 42.364 42.059 0.174 0.000 0.952 290 L HN 0.168 nan 8.230 nan 0.000 0.455 291 I N -0.396 120.120 120.570 -0.089 0.000 2.852 291 I HA -0.169 4.001 4.170 -0.000 0.000 0.264 291 I C 2.497 178.395 176.117 -0.366 0.000 1.179 291 I CA 0.142 61.285 61.300 -0.262 0.000 1.480 291 I CB -0.048 37.782 38.000 -0.283 0.000 1.111 291 I HN 0.203 nan 8.210 nan 0.000 0.441 292 R N 2.726 123.092 120.500 -0.223 0.000 2.094 292 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 292 R C -1.286 174.912 176.300 -0.171 0.000 1.137 292 R CA 1.898 57.879 56.100 -0.198 0.000 0.943 292 R CB -1.742 28.485 30.300 -0.122 0.000 0.850 292 R HN 0.156 nan 8.270 nan 0.000 0.433 293 P HA 0.193 nan 4.420 nan 0.000 0.236 293 P C -0.078 177.189 177.300 -0.056 0.000 1.749 293 P CA 0.456 63.514 63.100 -0.070 0.000 0.994 293 P CB 0.410 32.086 31.700 -0.041 0.000 1.599 294 M N -1.088 118.455 119.600 -0.095 0.000 2.583 294 M HA 0.132 4.612 4.480 -0.000 0.000 0.217 294 M C 0.270 176.646 176.300 0.125 0.000 1.655 294 M CA 0.797 56.098 55.300 0.002 0.000 1.114 294 M CB 0.848 33.426 32.600 -0.036 0.000 1.384 294 M HN 0.004 nan 8.290 nan 0.000 0.562 295 Y N -3.568 116.722 120.300 -0.016 0.000 2.861 295 Y HA 0.467 5.017 4.550 -0.000 0.000 0.284 295 Y C 0.859 176.738 175.900 -0.036 0.000 1.006 295 Y CA 0.435 58.524 58.100 -0.017 0.000 1.245 295 Y CB -0.176 38.280 38.460 -0.008 0.000 1.415 295 Y HN 0.260 nan 8.280 nan 0.000 0.586 296 S N 1.536 117.082 115.700 -0.256 0.000 1.991 296 S HA -0.309 4.161 4.470 -0.000 0.000 0.246 296 S C -0.120 174.336 174.600 -0.240 0.000 0.933 296 S CA 2.034 60.095 58.200 -0.231 0.000 1.899 296 S CB -2.150 60.947 63.200 -0.173 0.000 1.228 296 S HN 1.058 nan 8.310 nan 0.000 0.496 297 N N 1.905 120.564 118.700 -0.068 0.000 2.610 297 N HA 0.813 5.552 4.740 -0.000 0.000 0.264 297 N C -3.236 172.464 175.510 0.317 0.000 1.348 297 N CA -1.290 51.786 53.050 0.043 0.000 0.819 297 N CB 1.905 40.387 38.487 -0.009 0.000 1.521 297 N HN 0.416 nan 8.380 nan 0.000 0.497 298 P HA 0.489 nan 4.420 nan 0.000 0.283 298 P C -2.823 174.527 177.300 0.084 0.000 1.278 298 P CA -1.692 61.553 63.100 0.241 0.000 0.834 298 P CB 0.348 32.173 31.700 0.208 0.000 1.150 299 P HA 0.237 nan 4.420 nan 0.000 0.287 299 P C 0.961 178.210 177.300 -0.084 0.000 1.281 299 P CA -0.306 62.772 63.100 -0.037 0.000 0.781 299 P CB 0.427 32.085 31.700 -0.070 0.000 0.903 300 M N 1.781 121.342 119.600 -0.065 0.000 2.419 300 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 300 M C 1.367 177.588 176.300 -0.133 0.000 1.082 300 M CA 1.326 56.568 55.300 -0.096 0.000 1.119 300 M CB -0.575 31.995 32.600 -0.050 0.000 1.398 300 M HN 0.185 nan 8.290 nan 0.000 0.453 301 N N 1.034 119.663 118.700 -0.119 0.000 2.080 301 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 301 N C 1.972 177.376 175.510 -0.176 0.000 1.036 301 N CA 1.374 54.350 53.050 -0.123 0.000 0.846 301 N CB -0.179 38.254 38.487 -0.089 0.000 1.015 301 N HN 0.513 nan 8.380 nan 0.000 0.423 302 G N 0.682 109.359 108.800 -0.205 0.000 2.491 302 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 302 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 302 G C 1.517 176.158 174.900 -0.431 0.000 1.180 302 G CA 1.170 46.108 45.100 -0.271 0.000 0.774 302 G HN 0.466 nan 8.290 nan 0.000 0.562 303 A N 0.448 122.923 122.820 -0.574 0.000 1.972 303 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 303 A C 2.465 179.810 177.584 -0.397 0.000 1.169 303 A CA 1.560 53.094 52.037 -0.840 0.000 0.635 303 A CB -0.313 18.033 19.000 -1.089 0.000 0.810 303 A HN 0.365 nan 8.150 nan 0.000 0.446 304 R N -0.470 119.879 120.500 -0.251 0.000 2.075 304 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 304 R C 1.996 178.216 176.300 -0.133 0.000 1.126 304 R CA 1.385 57.398 56.100 -0.143 0.000 0.963 304 R CB -0.552 29.685 30.300 -0.106 0.000 0.858 304 R HN 0.570 nan 8.270 nan 0.000 0.435 305 I N 0.903 121.372 120.570 -0.168 0.000 2.090 305 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 305 I C 2.614 178.614 176.117 -0.194 0.000 1.064 305 I CA 1.453 62.656 61.300 -0.162 0.000 1.324 305 I CB -0.622 37.279 38.000 -0.165 0.000 1.044 305 I HN 0.146 nan 8.210 nan 0.000 0.399 306 A N -0.007 122.651 122.820 -0.270 0.000 2.024 306 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 306 A C 2.468 179.958 177.584 -0.156 0.000 1.164 306 A CA 2.275 54.122 52.037 -0.317 0.000 0.643 306 A CB -0.669 18.050 19.000 -0.468 0.000 0.806 306 A HN 0.523 nan 8.150 nan 0.000 0.451 307 S N -0.990 114.673 115.700 -0.060 0.000 2.377 307 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 307 S C 1.861 176.446 174.600 -0.025 0.000 1.030 307 S CA 1.148 59.358 58.200 0.017 0.000 0.970 307 S CB -0.393 62.857 63.200 0.082 0.000 0.830 307 S HN 0.362 nan 8.310 nan 0.000 0.473 308 L N 1.372 122.565 121.223 -0.049 0.000 2.131 308 L HA 0.154 4.493 4.340 -0.000 0.000 0.210 308 L C 2.071 178.917 176.870 -0.040 0.000 1.092 308 L CA 1.484 56.301 54.840 -0.039 0.000 0.759 308 L CB -0.450 41.579 42.059 -0.049 0.000 0.903 308 L HN 0.446 nan 8.230 nan 0.000 0.435 309 I N -1.747 118.776 120.570 -0.079 0.000 2.296 309 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 309 I C 2.147 178.242 176.117 -0.036 0.000 1.087 309 I CA 0.814 62.069 61.300 -0.076 0.000 1.393 309 I CB -0.172 37.711 38.000 -0.196 0.000 1.093 309 I HN 0.143 nan 8.210 nan 0.000 0.421 310 L N 0.818 121.994 121.223 -0.078 0.000 2.261 310 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 310 L C 1.584 178.470 176.870 0.028 0.000 1.114 310 L CA 1.220 56.054 54.840 -0.010 0.000 0.777 310 L CB -0.552 41.491 42.059 -0.027 0.000 0.910 310 L HN 0.406 nan 8.230 nan 0.000 0.440 311 N N -1.681 117.027 118.700 0.014 0.000 2.220 311 N HA 0.053 4.793 4.740 -0.000 0.000 0.195 311 N C 0.043 175.569 175.510 0.026 0.000 1.123 311 N CA 0.229 53.294 53.050 0.025 0.000 0.874 311 N CB 0.890 39.392 38.487 0.025 0.000 0.995 311 N HN 0.124 nan 8.380 nan 0.000 0.498 312 T N 2.613 117.182 114.554 0.025 0.000 2.853 312 T HA 0.220 4.570 4.350 -0.000 0.000 0.317 312 T C -1.738 172.986 174.700 0.039 0.000 1.059 312 T CA -1.392 60.724 62.100 0.026 0.000 0.954 312 T CB 2.273 71.151 68.868 0.017 0.000 0.994 312 T HN -0.118 nan 8.240 nan 0.000 0.479 313 P HA -0.293 nan 4.420 nan 0.000 0.227 313 P C 1.498 178.827 177.300 0.049 0.000 1.106 313 P CA 1.522 64.647 63.100 0.042 0.000 0.998 313 P CB 0.291 32.009 31.700 0.030 0.000 0.769 314 E N -1.044 119.180 120.200 0.041 0.000 2.077 314 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 314 E C 2.189 178.825 176.600 0.061 0.000 0.989 314 E CA 0.980 57.405 56.400 0.042 0.000 0.800 314 E CB -1.276 28.443 29.700 0.032 0.000 0.746 314 E HN 0.290 nan 8.360 nan 0.000 0.452 315 L N 0.136 121.398 121.223 0.065 0.000 2.046 315 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 315 L C 2.678 179.644 176.870 0.160 0.000 1.077 315 L CA 1.245 56.137 54.840 0.087 0.000 0.747 315 L CB -0.329 41.760 42.059 0.049 0.000 0.896 315 L HN 0.082 nan 8.230 nan 0.000 0.432 316 R N 0.388 120.983 120.500 0.159 0.000 2.083 316 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 316 R C 2.366 178.780 176.300 0.190 0.000 1.137 316 R CA 1.635 57.883 56.100 0.246 0.000 0.951 316 R CB -0.057 30.353 30.300 0.183 0.000 0.851 316 R HN 0.249 nan 8.270 nan 0.000 0.434 317 K N 0.269 120.729 120.400 0.100 0.000 2.000 317 K HA -0.285 4.034 4.320 -0.000 0.000 0.218 317 K C 2.057 178.686 176.600 0.048 0.000 1.053 317 K CA 2.292 58.608 56.287 0.048 0.000 0.946 317 K CB -0.277 32.244 32.500 0.035 0.000 0.723 317 K HN 0.232 nan 8.250 nan 0.000 0.446 318 E N -0.054 120.195 120.200 0.083 0.000 2.065 318 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 318 E C 1.816 178.502 176.600 0.142 0.000 1.016 318 E CA 1.915 58.372 56.400 0.095 0.000 0.818 318 E CB -0.294 29.468 29.700 0.103 0.000 0.749 318 E HN 0.441 nan 8.360 nan 0.000 0.453 319 W N 1.182 122.483 121.300 0.002 0.000 2.318 319 W HA -0.204 4.456 4.660 -0.000 0.000 0.313 319 W C 1.751 178.260 176.519 -0.017 0.000 1.221 319 W CA 1.760 59.106 57.345 0.001 0.000 1.266 319 W CB -0.680 28.786 29.460 0.010 0.000 1.150 319 W HN 0.145 nan 8.180 nan 0.000 0.496 320 L N -0.215 120.794 121.223 -0.356 0.000 2.046 320 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 320 L C 2.367 179.015 176.870 -0.371 0.000 1.077 320 L CA 1.441 55.930 54.840 -0.584 0.000 0.747 320 L CB -1.338 40.502 42.059 -0.366 0.000 0.896 320 L HN -0.144 nan 8.230 nan 0.000 0.432 321 V N 0.345 120.145 119.914 -0.190 0.000 2.255 321 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 321 V C 2.337 178.356 176.094 -0.125 0.000 1.051 321 V CA 2.135 64.359 62.300 -0.125 0.000 1.018 321 V CB -0.726 31.068 31.823 -0.049 0.000 0.641 321 V HN 0.544 nan 8.190 nan 0.000 0.445 322 E N 0.083 120.245 120.200 -0.063 0.000 2.267 322 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 322 E C 2.112 178.634 176.600 -0.131 0.000 0.998 322 E CA 1.300 57.700 56.400 -0.001 0.000 0.830 322 E CB -0.349 29.463 29.700 0.188 0.000 0.751 322 E HN 0.498 nan 8.360 nan 0.000 0.491 323 V N 1.567 121.298 119.914 -0.305 0.000 2.548 323 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 323 V C 1.942 177.794 176.094 -0.405 0.000 1.055 323 V CA 1.831 63.866 62.300 -0.442 0.000 1.065 323 V CB -0.285 31.156 31.823 -0.637 0.000 0.681 323 V HN 0.202 nan 8.190 nan 0.000 0.462 324 K N 0.953 121.177 120.400 -0.293 0.000 2.026 324 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 324 K C 2.269 178.774 176.600 -0.158 0.000 1.048 324 K CA 1.619 57.779 56.287 -0.212 0.000 0.929 324 K CB -0.974 31.428 32.500 -0.164 0.000 0.713 324 K HN 0.455 nan 8.250 nan 0.000 0.439 325 G N 1.381 110.104 108.800 -0.127 0.000 2.442 325 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 325 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 325 G C 1.534 176.387 174.900 -0.079 0.000 1.141 325 G CA 1.254 46.304 45.100 -0.082 0.000 0.763 325 G HN 0.152 nan 8.290 nan 0.000 0.554 326 M N 0.777 120.275 119.600 -0.170 0.000 2.099 326 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 326 M C 3.092 179.408 176.300 0.026 0.000 1.067 326 M CA 1.399 56.609 55.300 -0.151 0.000 1.124 326 M CB -0.413 31.868 32.600 -0.531 0.000 1.353 326 M HN 0.257 nan 8.290 nan 0.000 0.410 327 A N 0.609 123.342 122.820 -0.145 0.000 1.908 327 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 327 A C 1.763 179.360 177.584 0.022 0.000 1.181 327 A CA 2.180 54.193 52.037 -0.040 0.000 0.627 327 A CB -0.828 18.078 19.000 -0.157 0.000 0.818 327 A HN 0.393 nan 8.150 nan 0.000 0.445 328 D N -0.793 119.598 120.400 -0.015 0.000 2.087 328 D HA -0.172 4.468 4.640 -0.000 0.000 0.192 328 D C 2.104 178.422 176.300 0.029 0.000 0.993 328 D CA 1.406 55.405 54.000 -0.001 0.000 0.828 328 D CB -0.368 40.419 40.800 -0.022 0.000 0.968 328 D HN 0.446 nan 8.370 nan 0.000 0.448 329 R N 0.154 120.684 120.500 0.052 0.000 2.103 329 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 329 R C 2.517 178.858 176.300 0.068 0.000 1.142 329 R CA 0.946 57.083 56.100 0.062 0.000 0.960 329 R CB -0.397 29.965 30.300 0.102 0.000 0.858 329 R HN 0.220 nan 8.270 nan 0.000 0.439 330 I N 0.317 120.960 120.570 0.121 0.000 2.226 330 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 330 I C 2.236 178.383 176.117 0.050 0.000 1.100 330 I CA 1.306 62.664 61.300 0.096 0.000 1.374 330 I CB -0.136 37.951 38.000 0.144 0.000 1.057 330 I HN 0.237 nan 8.210 nan 0.000 0.413 331 I N 0.126 120.727 120.570 0.051 0.000 2.226 331 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 331 I C 2.800 178.928 176.117 0.017 0.000 1.100 331 I CA 1.805 63.124 61.300 0.032 0.000 1.374 331 I CB -0.334 37.682 38.000 0.027 0.000 1.057 331 I HN 0.342 nan 8.210 nan 0.000 0.413 332 S N 0.885 116.593 115.700 0.013 0.000 2.382 332 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 332 S C 2.119 176.716 174.600 -0.005 0.000 1.027 332 S CA 1.106 59.308 58.200 0.003 0.000 0.991 332 S CB -0.211 62.990 63.200 0.001 0.000 0.823 332 S HN 0.248 nan 8.310 nan 0.000 0.469 333 M N 1.555 121.150 119.600 -0.008 0.000 2.159 333 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 333 M C 2.349 178.634 176.300 -0.026 0.000 1.063 333 M CA 1.320 56.607 55.300 -0.022 0.000 1.110 333 M CB -1.364 31.217 32.600 -0.032 0.000 1.374 333 M HN 0.459 nan 8.290 nan 0.000 0.411 334 R N -0.982 119.510 120.500 -0.013 0.000 2.066 334 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 334 R C 2.318 178.607 176.300 -0.018 0.000 1.131 334 R CA 1.753 57.844 56.100 -0.014 0.000 0.955 334 R CB -0.779 29.526 30.300 0.009 0.000 0.851 334 R HN 0.324 nan 8.270 nan 0.000 0.432 335 T N 1.137 115.686 114.554 -0.007 0.000 2.643 335 T HA -0.178 4.172 4.350 -0.000 0.000 0.264 335 T C 1.888 176.578 174.700 -0.015 0.000 1.045 335 T CA 1.321 63.418 62.100 -0.005 0.000 1.155 335 T CB -0.123 68.745 68.868 0.001 0.000 0.863 335 T HN 0.302 nan 8.240 nan 0.000 0.420 336 Q N 0.042 119.831 119.800 -0.019 0.000 2.096 336 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 336 Q C 2.358 178.331 176.000 -0.045 0.000 0.982 336 Q CA 1.312 57.099 55.803 -0.026 0.000 0.850 336 Q CB -0.345 28.380 28.738 -0.022 0.000 0.901 336 Q HN 0.343 nan 8.270 nan 0.000 0.422 337 L N -0.056 121.131 121.223 -0.061 0.000 2.042 337 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 337 L C 2.078 178.871 176.870 -0.128 0.000 1.076 337 L CA 1.445 56.223 54.840 -0.104 0.000 0.749 337 L CB -0.444 41.542 42.059 -0.122 0.000 0.893 337 L HN -0.012 nan 8.230 nan 0.000 0.432 338 V N -0.453 119.411 119.914 -0.084 0.000 2.295 338 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 338 V C 2.847 178.925 176.094 -0.026 0.000 1.049 338 V CA 1.798 64.067 62.300 -0.052 0.000 1.024 338 V CB -0.772 31.057 31.823 0.010 0.000 0.648 338 V HN 0.784 nan 8.190 nan 0.000 0.447 339 S N 0.744 116.431 115.700 -0.021 0.000 2.351 339 S HA -0.331 4.139 4.470 -0.000 0.000 0.220 339 S C 1.775 176.357 174.600 -0.030 0.000 1.035 339 S CA 2.430 60.622 58.200 -0.013 0.000 1.031 339 S CB -0.982 62.212 63.200 -0.010 0.000 0.928 339 S HN 0.704 nan 8.310 nan 0.000 0.433 340 N N 1.159 119.830 118.700 -0.049 0.000 2.091 340 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 340 N C 1.807 177.266 175.510 -0.084 0.000 1.021 340 N CA 1.725 54.739 53.050 -0.059 0.000 0.862 340 N CB -0.473 37.979 38.487 -0.059 0.000 1.018 340 N HN 0.379 nan 8.380 nan 0.000 0.429 341 L N 0.735 121.885 121.223 -0.123 0.000 2.131 341 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 341 L C 2.039 178.872 176.870 -0.061 0.000 1.092 341 L CA 1.198 55.950 54.840 -0.147 0.000 0.759 341 L CB -0.137 41.746 42.059 -0.294 0.000 0.903 341 L HN 0.201 nan 8.230 nan 0.000 0.435 342 K N -0.248 120.144 120.400 -0.014 0.000 2.137 342 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 342 K C 2.124 178.701 176.600 -0.039 0.000 1.052 342 K CA 0.570 56.856 56.287 -0.001 0.000 0.961 342 K CB -0.091 32.425 32.500 0.026 0.000 0.741 342 K HN 0.123 nan 8.250 nan 0.000 0.452 343 K N 2.040 122.417 120.400 -0.039 0.000 2.152 343 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 343 K C 1.073 177.641 176.600 -0.054 0.000 1.048 343 K CA 1.586 57.852 56.287 -0.035 0.000 0.933 343 K CB 0.070 32.556 32.500 -0.023 0.000 0.721 343 K HN 0.151 nan 8.250 nan 0.000 0.447 344 E N -0.141 119.999 120.200 -0.100 0.000 2.481 344 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 344 E C 0.647 177.079 176.600 -0.279 0.000 1.047 344 E CA 0.742 57.055 56.400 -0.145 0.000 0.867 344 E CB 0.155 29.779 29.700 -0.125 0.000 0.858 344 E HN 0.649 nan 8.360 nan 0.000 0.513 345 G N 2.094 110.760 108.800 -0.222 0.000 2.141 345 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.195 345 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.195 345 G C 0.197 174.981 174.900 -0.193 0.000 1.012 345 G CA 0.355 45.355 45.100 -0.167 0.000 0.696 345 G HN 0.205 nan 8.290 nan 0.000 0.508 346 S N -0.439 115.152 115.700 -0.183 0.000 2.533 346 S HA 0.530 5.000 4.470 -0.000 0.000 0.282 346 S C 1.577 176.248 174.600 0.118 0.000 1.304 346 S CA 0.756 59.018 58.200 0.102 0.000 1.063 346 S CB 1.273 64.754 63.200 0.468 0.000 0.881 346 S HN 0.570 nan 8.310 nan 0.000 0.493 347 S N 2.946 118.686 115.700 0.066 0.000 2.421 347 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 347 S C 0.261 174.718 174.600 -0.238 0.000 1.035 347 S CA 0.405 58.529 58.200 -0.125 0.000 0.953 347 S CB -0.353 62.715 63.200 -0.219 0.000 0.810 347 S HN 0.872 nan 8.310 nan 0.000 0.497 348 H N 1.448 120.448 119.070 -0.117 0.000 2.895 348 H HA 0.161 4.717 4.556 -0.000 0.000 0.371 348 H C 0.334 175.333 175.328 -0.549 0.000 1.219 348 H CA 0.472 56.283 56.048 -0.395 0.000 1.431 348 H CB 0.156 29.497 29.762 -0.703 0.000 1.414 348 H HN 0.208 nan 8.280 nan 0.000 0.617 349 N N 1.244 119.708 118.700 -0.393 0.000 2.420 349 N HA 0.045 4.784 4.740 -0.000 0.000 0.249 349 N C -0.962 174.345 175.510 -0.339 0.000 1.033 349 N CA -0.526 52.365 53.050 -0.265 0.000 0.944 349 N CB 0.332 38.755 38.487 -0.107 0.000 1.113 349 N HN 0.582 nan 8.380 nan 0.000 0.502 350 W N 2.108 123.432 121.300 0.041 0.000 3.223 350 W HA 0.248 4.908 4.660 -0.000 0.000 0.389 350 W C 1.768 178.143 176.519 -0.241 0.000 1.118 350 W CA -0.605 56.645 57.345 -0.160 0.000 1.902 350 W CB 0.251 29.629 29.460 -0.136 0.000 1.094 350 W HN 0.655 nan 8.180 nan 0.000 0.666 351 Q N 1.117 120.975 119.800 0.097 0.000 2.173 351 Q HA -0.316 4.024 4.340 -0.000 0.000 0.208 351 Q C 2.382 178.445 176.000 0.105 0.000 0.989 351 Q CA 2.344 58.207 55.803 0.099 0.000 0.872 351 Q CB -0.322 28.484 28.738 0.114 0.000 0.909 351 Q HN 0.526 nan 8.270 nan 0.000 0.420 352 H N -0.305 118.854 119.070 0.148 0.000 2.390 352 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 352 H C 2.049 177.484 175.328 0.177 0.000 1.106 352 H CA 1.495 57.642 56.048 0.165 0.000 1.297 352 H CB -0.879 28.994 29.762 0.185 0.000 1.375 352 H HN 0.372 nan 8.280 nan 0.000 0.509 353 I N 1.862 122.386 120.570 -0.078 0.000 2.118 353 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 353 I C 2.729 178.876 176.117 0.051 0.000 1.070 353 I CA 2.459 63.756 61.300 -0.005 0.000 1.327 353 I CB -0.613 37.345 38.000 -0.071 0.000 1.034 353 I HN 0.442 nan 8.210 nan 0.000 0.405 354 T N -2.595 111.985 114.554 0.043 0.000 2.942 354 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 354 T C 1.499 176.243 174.700 0.074 0.000 1.062 354 T CA 0.917 63.047 62.100 0.051 0.000 1.139 354 T CB -0.328 68.564 68.868 0.040 0.000 0.883 354 T HN 0.203 nan 8.240 nan 0.000 0.468 355 D N 1.641 122.101 120.400 0.100 0.000 2.178 355 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 355 D C 1.185 177.556 176.300 0.119 0.000 0.974 355 D CA 0.701 54.765 54.000 0.107 0.000 0.841 355 D CB -0.158 40.718 40.800 0.126 0.000 0.953 355 D HN 0.592 nan 8.370 nan 0.000 0.478 356 Q N -0.023 119.865 119.800 0.148 0.000 2.417 356 Q HA 0.396 4.736 4.340 -0.000 0.000 0.241 356 Q C 0.212 176.283 176.000 0.120 0.000 1.008 356 Q CA -0.024 55.872 55.803 0.154 0.000 0.901 356 Q CB 1.377 30.233 28.738 0.197 0.000 1.259 356 Q HN 0.185 nan 8.270 nan 0.000 0.489 357 I N -2.927 117.714 120.570 0.119 0.000 3.108 357 I HA 0.879 5.049 4.170 -0.000 0.000 0.312 357 I C 0.423 176.593 176.117 0.087 0.000 1.095 357 I CA -0.630 60.732 61.300 0.103 0.000 1.000 357 I CB 1.854 39.919 38.000 0.108 0.000 1.229 357 I HN 0.745 nan 8.210 nan 0.000 0.454 358 G N 1.780 110.627 108.800 0.078 0.000 2.508 358 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 358 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 358 G C 0.019 174.845 174.900 -0.122 0.000 1.287 358 G CA 0.008 45.101 45.100 -0.012 0.000 0.916 358 G HN 0.667 nan 8.290 nan 0.000 0.574 359 M N -0.098 119.241 119.600 -0.435 0.000 2.509 359 M HA 0.350 4.830 4.480 -0.000 0.000 0.250 359 M C 0.248 176.048 176.300 -0.833 0.000 1.132 359 M CA 0.924 55.782 55.300 -0.737 0.000 1.080 359 M CB 0.093 31.989 32.600 -1.172 0.000 1.408 359 M HN 0.282 nan 8.290 nan 0.000 0.484 360 F N -1.519 118.380 119.950 -0.085 0.000 2.740 360 F HA 0.486 5.013 4.527 -0.000 0.000 0.357 360 F C -0.300 175.524 175.800 0.040 0.000 1.141 360 F CA -1.445 56.546 58.000 -0.014 0.000 1.044 360 F CB 0.985 39.980 39.000 -0.010 0.000 1.430 360 F HN -0.267 nan 8.300 nan 0.000 0.518 361 C N 1.164 120.670 119.300 0.343 0.000 2.431 361 C HA 0.620 5.080 4.460 -0.000 0.000 0.321 361 C C -1.046 174.156 174.990 0.354 0.000 1.202 361 C CA -0.706 58.480 59.018 0.281 0.000 1.398 361 C CB -0.276 27.567 27.740 0.172 0.000 2.047 361 C HN 0.641 nan 8.230 nan 0.000 0.465 362 F N 5.652 125.694 119.950 0.153 0.000 2.461 362 F HA 0.267 4.794 4.527 -0.000 0.000 0.321 362 F C 1.862 177.792 175.800 0.216 0.000 1.203 362 F CA -0.342 57.717 58.000 0.098 0.000 1.238 362 F CB 0.611 39.590 39.000 -0.035 0.000 1.528 362 F HN 0.784 nan 8.300 nan 0.000 0.554 363 T N -1.211 113.460 114.554 0.195 0.000 3.139 363 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 363 T C 1.908 176.724 174.700 0.194 0.000 1.164 363 T CA 0.957 63.240 62.100 0.305 0.000 1.075 363 T CB -0.586 68.389 68.868 0.178 0.000 0.904 363 T HN 0.916 nan 8.240 nan 0.000 0.540 364 G N 0.985 109.713 108.800 -0.119 0.000 2.284 364 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.261 364 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.261 364 G C 0.128 174.977 174.900 -0.086 0.000 0.997 364 G CA 0.224 45.249 45.100 -0.125 0.000 0.621 364 G HN 0.672 nan 8.290 nan 0.000 0.534 365 L N 0.902 122.103 121.223 -0.036 0.000 2.543 365 L HA 0.181 4.521 4.340 -0.000 0.000 0.285 365 L C 1.138 177.966 176.870 -0.070 0.000 1.236 365 L CA 0.521 55.340 54.840 -0.035 0.000 0.871 365 L CB 0.293 42.330 42.059 -0.036 0.000 1.121 365 L HN 0.209 nan 8.230 nan 0.000 0.501 366 K N 3.951 124.319 120.400 -0.053 0.000 2.090 366 K HA 0.241 4.560 4.320 -0.000 0.000 0.249 366 K C -1.512 175.066 176.600 -0.036 0.000 0.995 366 K CA -1.626 54.633 56.287 -0.047 0.000 0.914 366 K CB 0.594 33.073 32.500 -0.035 0.000 1.057 366 K HN 0.256 nan 8.250 nan 0.000 0.462 367 P HA -0.256 nan 4.420 nan 0.000 0.218 367 P C 0.396 177.686 177.300 -0.016 0.000 1.154 367 P CA 1.601 64.690 63.100 -0.019 0.000 0.872 367 P CB 0.152 31.845 31.700 -0.011 0.000 0.790 368 E N -0.542 119.649 120.200 -0.016 0.000 2.274 368 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 368 E C 2.032 178.622 176.600 -0.016 0.000 0.996 368 E CA 0.792 57.184 56.400 -0.012 0.000 0.840 368 E CB -0.285 29.409 29.700 -0.011 0.000 0.772 368 E HN 0.514 nan 8.360 nan 0.000 0.491 369 Q N 0.359 120.145 119.800 -0.025 0.000 2.212 369 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 369 Q C 2.364 178.341 176.000 -0.039 0.000 0.950 369 Q CA 0.798 56.580 55.803 -0.034 0.000 0.863 369 Q CB 0.103 28.815 28.738 -0.044 0.000 0.944 369 Q HN 0.078 nan 8.270 nan 0.000 0.465 370 V N 1.222 121.114 119.914 -0.037 0.000 2.343 370 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 370 V C 1.986 178.056 176.094 -0.040 0.000 1.051 370 V CA 1.944 64.220 62.300 -0.041 0.000 1.036 370 V CB -0.555 31.250 31.823 -0.030 0.000 0.654 370 V HN 0.325 nan 8.190 nan 0.000 0.451 371 E N 0.339 120.524 120.200 -0.025 0.000 2.035 371 E HA -0.266 4.084 4.350 -0.000 0.000 0.204 371 E C 2.501 179.092 176.600 -0.016 0.000 1.025 371 E CA 1.993 58.381 56.400 -0.020 0.000 0.835 371 E CB -0.186 29.508 29.700 -0.009 0.000 0.764 371 E HN 0.508 nan 8.360 nan 0.000 0.457 372 R N 0.001 120.506 120.500 0.008 0.000 2.119 372 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 372 R C 2.305 178.681 176.300 0.127 0.000 1.146 372 R CA 1.086 57.220 56.100 0.057 0.000 0.962 372 R CB -0.562 29.783 30.300 0.075 0.000 0.863 372 R HN 0.225 nan 8.270 nan 0.000 0.442 373 L N 0.707 121.966 121.223 0.060 0.000 2.131 373 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 373 L C 2.163 179.053 176.870 0.032 0.000 1.092 373 L CA 1.772 56.655 54.840 0.072 0.000 0.759 373 L CB -1.217 40.800 42.059 -0.069 0.000 0.903 373 L HN 0.226 nan 8.230 nan 0.000 0.435 374 T N -0.831 113.660 114.554 -0.104 0.000 2.770 374 T HA -0.089 4.261 4.350 -0.000 0.000 0.258 374 T C 1.932 176.525 174.700 -0.178 0.000 1.039 374 T CA 0.836 62.742 62.100 -0.323 0.000 1.143 374 T CB 0.231 68.902 68.868 -0.328 0.000 0.866 374 T HN 0.267 nan 8.240 nan 0.000 0.428 375 K N 1.238 121.592 120.400 -0.076 0.000 1.973 375 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 375 K C 2.321 178.877 176.600 -0.074 0.000 1.047 375 K CA 1.572 57.832 56.287 -0.045 0.000 0.937 375 K CB -0.183 32.299 32.500 -0.030 0.000 0.721 375 K HN 0.513 nan 8.250 nan 0.000 0.440 376 E N -0.382 119.749 120.200 -0.115 0.000 2.299 376 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 376 E C 1.397 177.632 176.600 -0.609 0.000 0.998 376 E CA 0.708 56.872 56.400 -0.394 0.000 0.851 376 E CB 0.087 29.394 29.700 -0.655 0.000 0.795 376 E HN 0.275 nan 8.360 nan 0.000 0.492 377 F N 0.314 120.281 119.950 0.028 0.000 2.724 377 F HA 0.264 4.791 4.527 -0.000 0.000 0.306 377 F C 0.498 176.413 175.800 0.192 0.000 1.100 377 F CA -0.260 57.831 58.000 0.151 0.000 1.255 377 F CB 0.645 39.681 39.000 0.060 0.000 1.072 377 F HN -0.296 nan 8.300 nan 0.000 0.589 378 S N 1.246 117.062 115.700 0.194 0.000 3.812 378 S HA -0.194 4.276 4.470 -0.000 0.000 0.341 378 S C -0.077 174.659 174.600 0.227 0.000 1.057 378 S CA 0.056 58.349 58.200 0.156 0.000 1.015 378 S CB -1.968 61.395 63.200 0.270 0.000 0.893 378 S HN 0.312 nan 8.310 nan 0.000 0.476 379 I N 2.140 122.736 120.570 0.043 0.000 2.330 379 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 379 I C -0.305 175.738 176.117 -0.124 0.000 1.025 379 I CA -0.509 60.840 61.300 0.081 0.000 1.197 379 I CB 0.686 38.724 38.000 0.064 0.000 1.358 379 I HN 0.204 nan 8.210 nan 0.000 0.467 380 Y N 7.745 128.112 120.300 0.111 0.000 2.313 380 Y HA 0.592 5.142 4.550 -0.000 0.000 0.332 380 Y C 0.412 176.327 175.900 0.025 0.000 1.071 380 Y CA -0.558 57.584 58.100 0.071 0.000 1.169 380 Y CB 1.141 39.655 38.460 0.090 0.000 1.192 380 Y HN 0.480 nan 8.280 nan 0.000 0.487 381 M N 0.286 119.974 119.600 0.147 0.000 2.643 381 M HA 0.492 4.972 4.480 -0.000 0.000 0.276 381 M C -0.964 175.392 176.300 0.095 0.000 1.200 381 M CA -0.999 54.363 55.300 0.103 0.000 0.863 381 M CB 1.914 34.547 32.600 0.055 0.000 1.711 381 M HN 0.509 nan 8.290 nan 0.000 0.492 382 T N -0.426 114.182 114.554 0.090 0.000 2.926 382 T HA 0.323 4.673 4.350 -0.000 0.000 0.307 382 T C 0.727 175.455 174.700 0.048 0.000 1.059 382 T CA -0.558 61.586 62.100 0.074 0.000 1.122 382 T CB 0.623 69.534 68.868 0.072 0.000 0.972 382 T HN 0.797 nan 8.240 nan 0.000 0.545 383 K N 1.454 121.877 120.400 0.038 0.000 2.515 383 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 383 K C 1.177 177.779 176.600 0.003 0.000 1.038 383 K CA 0.931 57.228 56.287 0.017 0.000 0.967 383 K CB -0.350 32.161 32.500 0.018 0.000 0.780 383 K HN 0.858 nan 8.250 nan 0.000 0.483 384 D N -0.028 120.386 120.400 0.023 0.000 2.355 384 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 384 D C 1.152 177.371 176.300 -0.135 0.000 1.004 384 D CA 0.800 54.805 54.000 0.009 0.000 0.880 384 D CB 0.065 40.947 40.800 0.137 0.000 0.911 384 D HN 0.261 nan 8.370 nan 0.000 0.528 385 G N 0.197 108.945 108.800 -0.086 0.000 2.163 385 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.213 385 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.213 385 G C 0.133 175.003 174.900 -0.049 0.000 0.991 385 G CA -0.171 44.848 45.100 -0.135 0.000 0.653 385 G HN 0.531 nan 8.290 nan 0.000 0.518 386 R N 1.242 121.782 120.500 0.067 0.000 2.267 386 R HA 0.565 4.904 4.340 -0.000 0.000 0.319 386 R C 0.675 177.076 176.300 0.168 0.000 1.067 386 R CA -0.424 55.788 56.100 0.186 0.000 0.936 386 R CB 0.182 30.582 30.300 0.167 0.000 1.006 386 R HN 0.513 nan 8.270 nan 0.000 0.452 387 I N 1.054 121.745 120.570 0.201 0.000 2.693 387 I HA 0.375 4.545 4.170 -0.000 0.000 0.303 387 I C -0.771 175.503 176.117 0.263 0.000 1.025 387 I CA -0.534 60.867 61.300 0.169 0.000 1.086 387 I CB 2.186 40.225 38.000 0.065 0.000 1.268 387 I HN 0.591 nan 8.210 nan 0.000 0.440 388 S N 4.586 120.394 115.700 0.180 0.000 2.423 388 S HA 0.337 4.807 4.470 -0.000 0.000 0.317 388 S C 0.641 175.210 174.600 -0.051 0.000 1.065 388 S CA -0.647 57.580 58.200 0.046 0.000 1.111 388 S CB 0.911 64.096 63.200 -0.025 0.000 0.968 388 S HN 0.553 nan 8.310 nan 0.000 0.474 389 V N 4.881 124.751 119.914 -0.072 0.000 2.759 389 V HA -0.060 4.060 4.120 -0.000 0.000 0.256 389 V C 2.653 178.690 176.094 -0.095 0.000 1.080 389 V CA 1.957 64.218 62.300 -0.064 0.000 1.101 389 V CB -1.133 30.672 31.823 -0.031 0.000 0.698 389 V HN 0.968 nan 8.190 nan 0.000 0.477 390 A N 0.285 123.020 122.820 -0.142 0.000 2.168 390 A HA 0.112 4.431 4.320 -0.000 0.000 0.215 390 A C 2.071 179.525 177.584 -0.216 0.000 1.152 390 A CA 1.249 53.211 52.037 -0.126 0.000 0.716 390 A CB -0.416 18.535 19.000 -0.081 0.000 0.794 390 A HN 0.543 nan 8.150 nan 0.000 0.465 391 G N -0.829 107.871 108.800 -0.165 0.000 3.337 391 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 391 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 391 G C 0.014 174.838 174.900 -0.127 0.000 1.131 391 G CA 0.067 45.070 45.100 -0.161 0.000 0.773 391 G HN 0.178 nan 8.290 nan 0.000 0.544 392 V N 0.889 120.733 119.914 -0.117 0.000 2.539 392 V HA 0.725 4.845 4.120 -0.000 0.000 0.292 392 V C 0.342 176.383 176.094 -0.089 0.000 1.045 392 V CA -0.716 61.538 62.300 -0.077 0.000 0.945 392 V CB 1.359 33.147 31.823 -0.058 0.000 0.993 392 V HN 0.335 nan 8.190 nan 0.000 0.464 393 A N 3.021 125.809 122.820 -0.054 0.000 2.337 393 A HA 0.596 4.916 4.320 -0.000 0.000 0.331 393 A C 1.215 178.783 177.584 -0.027 0.000 1.137 393 A CA -0.169 51.837 52.037 -0.051 0.000 0.807 393 A CB 1.421 20.400 19.000 -0.035 0.000 1.250 393 A HN 0.739 nan 8.150 nan 0.000 0.468 394 S N 0.388 116.071 115.700 -0.028 0.000 2.380 394 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 394 S C 2.005 176.603 174.600 -0.002 0.000 1.043 394 S CA 2.317 60.508 58.200 -0.015 0.000 1.038 394 S CB -0.341 62.850 63.200 -0.014 0.000 0.872 394 S HN 1.227 nan 8.310 nan 0.000 0.456 395 S N 1.433 117.133 115.700 -0.001 0.000 2.660 395 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 395 S C 0.608 175.224 174.600 0.026 0.000 0.963 395 S CA 0.789 58.995 58.200 0.009 0.000 0.932 395 S CB -0.372 62.830 63.200 0.003 0.000 0.775 395 S HN 0.728 nan 8.310 nan 0.000 0.531 396 N N -1.249 117.474 118.700 0.039 0.000 1.986 396 N HA 0.070 4.810 4.740 -0.000 0.000 0.227 396 N C 0.718 176.292 175.510 0.107 0.000 1.387 396 N CA 0.192 53.298 53.050 0.094 0.000 0.810 396 N CB -0.212 38.332 38.487 0.096 0.000 1.140 396 N HN 0.151 nan 8.380 nan 0.000 0.504 397 V N 0.618 120.558 119.914 0.043 0.000 2.594 397 V HA 0.049 4.169 4.120 -0.000 0.000 0.253 397 V C 1.931 178.032 176.094 0.011 0.000 1.069 397 V CA 2.348 64.652 62.300 0.007 0.000 1.082 397 V CB -0.863 30.950 31.823 -0.017 0.000 0.680 397 V HN 0.435 nan 8.190 nan 0.000 0.469 398 G N -1.238 107.591 108.800 0.048 0.000 2.433 398 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.216 398 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.216 398 G C 1.482 176.439 174.900 0.094 0.000 1.186 398 G CA 1.190 46.323 45.100 0.055 0.000 0.779 398 G HN 0.609 nan 8.290 nan 0.000 0.543 399 Y N 1.060 121.378 120.300 0.030 0.000 2.081 399 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 399 Y C 2.515 178.431 175.900 0.028 0.000 1.163 399 Y CA 1.771 59.915 58.100 0.073 0.000 1.135 399 Y CB -0.648 37.857 38.460 0.075 0.000 0.970 399 Y HN 0.137 nan 8.280 nan 0.000 0.498 400 L N 0.911 122.085 121.223 -0.081 0.000 2.043 400 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 400 L C 2.403 179.088 176.870 -0.307 0.000 1.075 400 L CA 2.299 56.995 54.840 -0.240 0.000 0.752 400 L CB -1.650 40.349 42.059 -0.100 0.000 0.891 400 L HN 0.341 nan 8.230 nan 0.000 0.432 401 A N -1.314 121.392 122.820 -0.191 0.000 1.858 401 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 401 A C 2.311 179.786 177.584 -0.181 0.000 1.190 401 A CA 1.792 53.711 52.037 -0.198 0.000 0.617 401 A CB -1.146 17.781 19.000 -0.121 0.000 0.827 401 A HN 0.735 nan 8.150 nan 0.000 0.443 402 H N 0.276 119.219 119.070 -0.211 0.000 2.289 402 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 402 H C 2.176 177.292 175.328 -0.354 0.000 1.091 402 H CA 2.456 58.393 56.048 -0.185 0.000 1.274 402 H CB -0.499 29.188 29.762 -0.125 0.000 1.364 402 H HN 0.382 nan 8.280 nan 0.000 0.490 403 A N 0.723 122.978 122.820 -0.942 0.000 1.877 403 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 403 A C 2.720 179.758 177.584 -0.910 0.000 1.186 403 A CA 1.773 52.953 52.037 -1.429 0.000 0.620 403 A CB -0.947 17.026 19.000 -1.711 0.000 0.822 403 A HN 0.534 nan 8.150 nan 0.000 0.443 404 I N -1.064 119.147 120.570 -0.598 0.000 2.248 404 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 404 I C 2.544 178.481 176.117 -0.301 0.000 1.107 404 I CA 1.954 62.995 61.300 -0.432 0.000 1.373 404 I CB -0.576 37.152 38.000 -0.454 0.000 1.055 404 I HN 0.577 nan 8.210 nan 0.000 0.418 405 H N 1.207 120.059 119.070 -0.363 0.000 2.299 405 H HA -0.042 4.514 4.556 -0.000 0.000 0.302 405 H C 1.422 176.650 175.328 -0.166 0.000 1.078 405 H CA 1.123 57.061 56.048 -0.184 0.000 1.323 405 H CB -0.061 29.621 29.762 -0.133 0.000 1.381 405 H HN 0.193 nan 8.280 nan 0.000 0.498 409 T N -0.361 114.125 114.554 -0.113 0.000 3.014 409 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 409 T C 0.908 175.646 174.700 0.063 0.000 1.060 409 T CA 0.422 62.512 62.100 -0.017 0.000 1.040 409 T CB 0.118 69.040 68.868 0.091 0.000 0.971 409 T HN 0.319 nan 8.240 nan 0.000 0.497 410 K N 0.000 120.345 120.400 -0.091 0.000 2.780 410 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 410 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 410 K CB 0.000 32.329 32.500 -0.285 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543