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 2b3f_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 K N 1.451 121.868 120.400 0.028 0.000 2.482 2 K HA 0.885 5.205 4.320 0.000 0.000 0.257 2 K C -1.891 174.705 176.600 -0.006 0.000 0.969 2 K CA -1.003 55.291 56.287 0.012 0.000 0.842 2 K CB 3.302 35.801 32.500 -0.003 0.000 1.359 2 K HN 0.526 nan 8.250 nan 0.000 0.441 3 L N 1.081 122.273 121.223 -0.051 0.000 2.476 3 L HA 0.331 4.671 4.340 0.000 0.000 0.269 3 L C -1.392 175.369 176.870 -0.181 0.000 0.965 3 L CA -0.101 54.657 54.840 -0.137 0.000 0.845 3 L CB 1.972 43.885 42.059 -0.243 0.000 1.259 3 L HN 0.691 nan 8.230 nan 0.000 0.403 4 E N 5.695 125.802 120.200 -0.155 0.000 2.073 4 E HA 0.436 4.786 4.350 0.000 0.000 0.269 4 E C -1.201 175.302 176.600 -0.162 0.000 0.917 4 E CA -0.490 55.835 56.400 -0.125 0.000 0.757 4 E CB 0.817 30.492 29.700 -0.043 0.000 1.111 4 E HN 0.678 nan 8.360 nan 0.000 0.410 5 I N 5.208 125.629 120.570 -0.249 0.000 2.331 5 I HA 0.260 4.430 4.170 0.000 0.000 0.292 5 I C -0.455 175.657 176.117 -0.009 0.000 0.998 5 I CA -0.697 60.438 61.300 -0.274 0.000 1.267 5 I CB 0.756 38.379 38.000 -0.628 0.000 1.386 5 I HN 0.490 nan 8.210 nan 0.000 0.476 6 F N 7.078 127.028 119.950 -0.000 0.000 2.427 6 F HA 0.623 5.150 4.527 0.000 0.000 0.346 6 F C 0.185 176.011 175.800 0.044 0.000 1.120 6 F CA 0.048 58.071 58.000 0.040 0.000 1.033 6 F CB 1.119 40.163 39.000 0.073 0.000 1.126 6 F HN 0.586 nan 8.300 nan 0.000 0.462 7 S N 3.582 119.095 115.700 -0.312 0.000 2.672 7 S HA 0.351 4.822 4.470 0.000 0.000 0.271 7 S C -1.211 173.188 174.600 -0.335 0.000 1.171 7 S CA -0.723 57.259 58.200 -0.363 0.000 0.817 7 S CB 0.615 63.547 63.200 -0.447 0.000 1.150 7 S HN 0.901 nan 8.310 nan 0.000 0.478 8 W N -0.569 120.419 121.300 -0.520 0.000 2.862 8 W HA 0.629 5.289 4.660 0.000 0.000 0.426 8 W C -0.868 175.580 176.519 -0.119 0.000 0.950 8 W CA -1.186 55.965 57.345 -0.322 0.000 2.150 8 W CB 0.102 29.391 29.460 -0.285 0.000 1.161 8 W HN 0.464 nan 8.180 nan 0.000 0.696 9 W N 3.004 124.253 121.300 -0.084 0.000 1.603 9 W HA 0.638 5.299 4.660 0.000 0.000 0.392 9 W C 0.148 176.678 176.519 0.018 0.000 0.661 9 W CA -1.781 55.536 57.345 -0.046 0.000 2.021 9 W CB -0.998 28.417 29.460 -0.074 0.000 1.759 9 W HN 0.059 nan 8.180 nan 0.000 0.334 10 A N 0.353 123.312 122.820 0.231 0.000 2.271 10 A HA 0.793 5.113 4.320 0.000 0.000 0.288 10 A C 1.130 178.797 177.584 0.138 0.000 1.094 10 A CA 0.608 52.730 52.037 0.142 0.000 0.828 10 A CB 0.152 19.209 19.000 0.095 0.000 1.091 10 A HN 0.774 nan 8.150 nan 0.000 0.493 11 G N 1.245 110.101 108.800 0.092 0.000 2.611 11 G HA2 -0.369 3.591 3.960 0.000 0.000 0.301 11 G HA3 -0.369 3.591 3.960 0.000 0.000 0.301 11 G C 0.413 175.368 174.900 0.091 0.000 1.233 11 G CA 1.445 46.589 45.100 0.074 0.000 0.993 11 G HN 1.671 nan 8.290 nan 0.000 0.553 12 D N 0.614 121.068 120.400 0.089 0.000 2.378 12 D HA 0.089 4.729 4.640 0.000 0.000 0.227 12 D C 1.724 178.127 176.300 0.171 0.000 1.012 12 D CA 1.616 55.691 54.000 0.125 0.000 0.905 12 D CB -0.124 40.773 40.800 0.161 0.000 0.895 12 D HN 0.678 nan 8.370 nan 0.000 0.532 13 E N 0.072 120.387 120.200 0.193 0.000 2.435 13 E HA 0.040 4.390 4.350 0.000 0.000 0.195 13 E C 2.049 178.715 176.600 0.109 0.000 1.029 13 E CA 0.497 57.029 56.400 0.220 0.000 0.865 13 E CB 0.109 30.027 29.700 0.364 0.000 0.833 13 E HN 0.544 nan 8.360 nan 0.000 0.510 14 G N 2.367 111.242 108.800 0.124 0.000 2.448 14 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 14 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 14 G C -0.904 174.020 174.900 0.040 0.000 1.135 14 G CA 0.062 45.223 45.100 0.101 0.000 0.784 14 G HN 0.215 nan 8.290 nan 0.000 0.543 15 P HA -0.168 nan 4.420 nan 0.000 0.216 15 P C 2.292 179.578 177.300 -0.024 0.000 1.157 15 P CA 2.191 65.297 63.100 0.009 0.000 0.880 15 P CB -0.111 31.598 31.700 0.015 0.000 0.791 16 A N -0.818 121.950 122.820 -0.087 0.000 1.883 16 A HA -0.202 4.118 4.320 0.000 0.000 0.217 16 A C 2.183 179.714 177.584 -0.089 0.000 1.186 16 A CA 1.771 53.729 52.037 -0.131 0.000 0.624 16 A CB -1.712 17.138 19.000 -0.250 0.000 0.822 16 A HN 0.183 nan 8.150 nan 0.000 0.444 17 L N 0.132 121.304 121.223 -0.085 0.000 2.046 17 L HA -0.153 4.187 4.340 0.000 0.000 0.208 17 L C 2.151 179.108 176.870 0.146 0.000 1.077 17 L CA 2.478 57.388 54.840 0.116 0.000 0.747 17 L CB -0.700 41.529 42.059 0.282 0.000 0.896 17 L HN 0.535 nan 8.230 nan 0.000 0.432 18 E N -0.447 119.806 120.200 0.089 0.000 2.110 18 E HA -0.200 4.150 4.350 0.000 0.000 0.193 18 E C 2.172 178.822 176.600 0.083 0.000 0.988 18 E CA 1.055 57.505 56.400 0.083 0.000 0.804 18 E CB -0.301 29.434 29.700 0.058 0.000 0.745 18 E HN 0.671 nan 8.360 nan 0.000 0.458 19 A N 1.038 123.892 122.820 0.057 0.000 1.902 19 A HA -0.164 4.156 4.320 0.000 0.000 0.217 19 A C 2.113 179.744 177.584 0.078 0.000 1.181 19 A CA 0.928 52.993 52.037 0.047 0.000 0.623 19 A CB -0.432 18.573 19.000 0.009 0.000 0.818 19 A HN 0.152 nan 8.150 nan 0.000 0.443 20 L N 0.040 121.324 121.223 0.103 0.000 2.046 20 L HA -0.097 4.243 4.340 0.000 0.000 0.208 20 L C 2.318 179.369 176.870 0.301 0.000 1.077 20 L CA 1.517 56.442 54.840 0.141 0.000 0.747 20 L CB -0.524 41.609 42.059 0.122 0.000 0.896 20 L HN 0.442 nan 8.230 nan 0.000 0.432 21 I N -1.213 119.553 120.570 0.326 0.000 2.226 21 I HA -0.324 3.846 4.170 0.000 0.000 0.245 21 I C 2.582 178.856 176.117 0.262 0.000 1.100 21 I CA 1.038 62.522 61.300 0.306 0.000 1.374 21 I CB -0.326 37.756 38.000 0.137 0.000 1.057 21 I HN 0.253 nan 8.210 nan 0.000 0.413 22 R N 0.177 120.781 120.500 0.174 0.000 2.081 22 R HA -0.189 4.152 4.340 0.000 0.000 0.235 22 R C 2.291 178.670 176.300 0.133 0.000 1.131 22 R CA 1.262 57.440 56.100 0.129 0.000 0.960 22 R CB -0.488 29.860 30.300 0.080 0.000 0.856 22 R HN 0.226 nan 8.270 nan 0.000 0.436 23 L N 0.070 121.374 121.223 0.135 0.000 2.017 23 L HA -0.204 4.136 4.340 0.000 0.000 0.208 23 L C 2.082 179.042 176.870 0.151 0.000 1.073 23 L CA 1.675 56.575 54.840 0.101 0.000 0.745 23 L CB -0.775 41.326 42.059 0.070 0.000 0.894 23 L HN 0.114 nan 8.230 nan 0.000 0.432 24 Y N 0.399 120.797 120.300 0.164 0.000 2.165 24 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 24 Y C 2.474 178.515 175.900 0.235 0.000 1.155 24 Y CA 2.262 60.532 58.100 0.283 0.000 1.164 24 Y CB -0.084 38.639 38.460 0.438 0.000 0.978 24 Y HN 0.187 nan 8.280 nan 0.000 0.513 25 K N -0.277 120.323 120.400 0.332 0.000 2.097 25 K HA -0.213 4.107 4.320 0.000 0.000 0.205 25 K C 2.127 178.751 176.600 0.041 0.000 1.050 25 K CA 1.717 58.123 56.287 0.199 0.000 0.938 25 K CB -0.201 32.408 32.500 0.181 0.000 0.718 25 K HN 0.497 nan 8.250 nan 0.000 0.442 26 Q N 0.751 120.556 119.800 0.008 0.000 2.061 26 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 26 Q C 1.843 177.739 176.000 -0.173 0.000 0.984 26 Q CA 1.589 57.357 55.803 -0.059 0.000 0.846 26 Q CB -0.001 28.709 28.738 -0.046 0.000 0.902 26 Q HN 0.235 nan 8.270 nan 0.000 0.421 27 K N -0.551 119.665 120.400 -0.306 0.000 2.217 27 K HA -0.069 4.251 4.320 0.000 0.000 0.202 27 K C -0.167 175.834 176.600 -0.998 0.000 1.051 27 K CA 0.722 56.602 56.287 -0.679 0.000 0.952 27 K CB 0.337 32.300 32.500 -0.896 0.000 0.736 27 K HN 0.158 nan 8.250 nan 0.000 0.453 28 Y N 0.584 120.732 120.300 -0.254 0.000 2.705 28 Y HA 0.290 4.841 4.550 0.000 0.000 0.355 28 Y C -2.600 173.237 175.900 -0.104 0.000 1.039 28 Y CA -3.385 54.569 58.100 -0.242 0.000 1.233 28 Y CB 0.504 38.667 38.460 -0.496 0.000 1.103 28 Y HN -0.075 nan 8.280 nan 0.000 0.624 29 P HA 0.186 nan 4.420 nan 0.000 0.269 29 P C 1.000 178.341 177.300 0.067 0.000 1.215 29 P CA 0.853 63.976 63.100 0.037 0.000 0.780 29 P CB 0.945 32.649 31.700 0.006 0.000 0.898 30 G N 0.168 109.008 108.800 0.066 0.000 2.155 30 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 30 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 30 G C -0.102 174.847 174.900 0.082 0.000 0.983 30 G CA -0.069 45.068 45.100 0.063 0.000 0.676 30 G HN 0.521 nan 8.290 nan 0.000 0.528 31 V N 0.905 120.892 119.914 0.122 0.000 2.370 31 V HA 0.429 4.549 4.120 0.000 0.000 0.279 31 V C 0.589 176.761 176.094 0.130 0.000 1.029 31 V CA -0.666 61.723 62.300 0.148 0.000 0.870 31 V CB 1.770 33.752 31.823 0.267 0.000 0.984 31 V HN 0.419 nan 8.190 nan 0.000 0.451 32 E N 4.325 124.572 120.200 0.078 0.000 2.217 32 E HA 0.288 4.638 4.350 0.000 0.000 0.279 32 E C -1.041 175.572 176.600 0.022 0.000 1.068 32 E CA -0.369 56.060 56.400 0.047 0.000 0.882 32 E CB 1.188 30.904 29.700 0.026 0.000 1.039 32 E HN 0.508 nan 8.360 nan 0.000 0.418 33 V N 6.781 126.701 119.914 0.009 0.000 2.364 33 V HA 0.208 4.328 4.120 0.000 0.000 0.272 33 V C 0.006 176.053 176.094 -0.079 0.000 1.036 33 V CA -0.565 61.691 62.300 -0.073 0.000 0.880 33 V CB 0.861 32.629 31.823 -0.092 0.000 0.991 33 V HN 0.589 nan 8.190 nan 0.000 0.460 34 I N 4.884 125.392 120.570 -0.104 0.000 2.297 34 I HA 0.273 4.443 4.170 0.000 0.000 0.291 34 I C 0.494 176.546 176.117 -0.109 0.000 1.033 34 I CA 0.089 61.342 61.300 -0.078 0.000 1.253 34 I CB 0.822 38.789 38.000 -0.055 0.000 1.396 34 I HN 0.478 nan 8.210 nan 0.000 0.476 35 N N 6.148 124.797 118.700 -0.086 0.000 2.719 35 N HA 0.331 5.071 4.740 0.000 0.000 0.243 35 N C -0.418 175.045 175.510 -0.077 0.000 1.104 35 N CA -0.299 52.697 53.050 -0.090 0.000 0.981 35 N CB 0.732 39.189 38.487 -0.051 0.000 1.290 35 N HN 0.628 nan 8.380 nan 0.000 0.513 36 A N 2.944 125.706 122.820 -0.097 0.000 2.923 36 A HA 0.304 4.624 4.320 0.000 0.000 0.306 36 A C 0.535 177.951 177.584 -0.280 0.000 1.542 36 A CA -0.626 51.337 52.037 -0.123 0.000 1.225 36 A CB -0.846 18.135 19.000 -0.032 0.000 1.147 36 A HN 0.600 nan 8.150 nan 0.000 0.542 37 T N -1.075 113.355 114.554 -0.206 0.000 2.909 37 T HA 0.571 4.921 4.350 0.000 0.000 0.289 37 T C -0.246 174.299 174.700 -0.259 0.000 1.005 37 T CA -0.618 61.340 62.100 -0.236 0.000 1.084 37 T CB 1.499 70.323 68.868 -0.072 0.000 0.975 37 T HN 0.280 nan 8.240 nan 0.000 0.509 38 V N 3.069 122.815 119.914 -0.280 0.000 2.376 38 V HA 0.317 4.437 4.120 0.000 0.000 0.287 38 V C 0.514 176.584 176.094 -0.040 0.000 1.015 38 V CA -0.872 61.332 62.300 -0.160 0.000 0.834 38 V CB 1.318 33.034 31.823 -0.179 0.000 1.001 38 V HN 1.143 nan 8.190 nan 0.000 0.428 39 T N 3.680 118.229 114.554 -0.007 0.000 2.888 39 T HA 0.534 4.884 4.350 0.000 0.000 0.301 39 T C 0.487 175.202 174.700 0.025 0.000 1.001 39 T CA 0.514 62.637 62.100 0.039 0.000 1.147 39 T CB 0.812 69.701 68.868 0.035 0.000 0.931 39 T HN 1.260 nan 8.240 nan 0.000 0.541 40 G N 1.500 110.330 108.800 0.049 0.000 1.950 40 G HA2 0.444 4.404 3.960 0.000 0.000 0.231 40 G HA3 0.444 4.404 3.960 0.000 0.000 0.231 40 G C -0.112 174.739 174.900 -0.082 0.000 1.685 40 G CA -0.610 44.486 45.100 -0.007 0.000 0.922 40 G HN 0.888 nan 8.290 nan 0.000 0.717 41 G N 0.358 109.216 108.800 0.098 0.000 2.414 41 G HA2 0.566 4.526 3.960 0.000 0.000 0.236 41 G HA3 0.566 4.526 3.960 0.000 0.000 0.236 41 G C 1.361 175.738 174.900 -0.872 0.000 1.293 41 G CA 1.499 46.631 45.100 0.054 0.000 0.869 41 G HN 2.466 nan 8.290 nan 0.000 0.556 42 A N 0.514 122.697 122.820 -1.061 0.000 2.861 42 A HA 0.149 4.469 4.320 0.000 0.000 0.261 42 A C 2.304 179.015 177.584 -1.456 0.000 1.351 42 A CA 1.863 53.191 52.037 -1.183 0.000 0.904 42 A CB -1.454 16.500 19.000 -1.744 0.000 1.076 42 A HN 3.028 nan 8.150 nan 0.000 0.729 43 G N -3.282 104.167 108.800 -2.251 0.000 2.153 43 G HA2 -0.104 3.856 3.960 0.000 0.000 0.252 43 G HA3 -0.104 3.856 3.960 0.000 0.000 0.252 43 G C 1.625 175.906 174.900 -1.032 0.000 0.994 43 G CA 1.510 45.138 45.100 -2.454 0.000 0.698 43 G HN 2.047 nan 8.290 nan 0.000 0.521 44 V N 0.552 120.043 119.914 -0.706 0.000 2.261 44 V HA -0.182 3.939 4.120 0.000 0.000 0.246 44 V C 2.544 178.492 176.094 -0.243 0.000 1.047 44 V CA 2.887 64.965 62.300 -0.371 0.000 1.015 44 V CB -0.334 31.352 31.823 -0.228 0.000 0.642 44 V HN 0.519 nan 8.190 nan 0.000 0.446 45 N N 1.012 119.588 118.700 -0.208 0.000 2.120 45 N HA -0.112 4.629 4.740 0.000 0.000 0.188 45 N C 1.884 177.356 175.510 -0.064 0.000 1.024 45 N CA 1.811 54.799 53.050 -0.104 0.000 0.852 45 N CB -0.807 37.639 38.487 -0.068 0.000 1.003 45 N HN 0.600 nan 8.380 nan 0.000 0.424 46 A N 1.606 124.370 122.820 -0.093 0.000 1.940 46 A HA -0.140 4.181 4.320 0.000 0.000 0.219 46 A C 2.267 179.947 177.584 0.160 0.000 1.176 46 A CA 1.178 53.268 52.037 0.089 0.000 0.631 46 A CB -0.457 18.631 19.000 0.148 0.000 0.814 46 A HN 0.226 nan 8.150 nan 0.000 0.446 47 R N -0.663 119.824 120.500 -0.021 0.000 2.094 47 R HA -0.185 4.155 4.340 0.000 0.000 0.239 47 R C 2.521 178.820 176.300 -0.001 0.000 1.137 47 R CA 1.548 57.634 56.100 -0.025 0.000 0.943 47 R CB -0.520 29.720 30.300 -0.099 0.000 0.850 47 R HN 0.529 nan 8.270 nan 0.000 0.433 48 A N 0.367 123.180 122.820 -0.012 0.000 1.902 48 A HA -0.104 4.216 4.320 0.000 0.000 0.217 48 A C 2.360 179.953 177.584 0.016 0.000 1.181 48 A CA 1.375 53.410 52.037 -0.003 0.000 0.623 48 A CB -0.474 18.518 19.000 -0.014 0.000 0.818 48 A HN 0.145 nan 8.150 nan 0.000 0.443 49 V N -0.286 119.662 119.914 0.057 0.000 2.343 49 V HA -0.222 3.898 4.120 0.000 0.000 0.247 49 V C 2.488 178.586 176.094 0.007 0.000 1.051 49 V CA 1.927 64.281 62.300 0.090 0.000 1.036 49 V CB -0.760 31.186 31.823 0.206 0.000 0.654 49 V HN 0.587 nan 8.190 nan 0.000 0.451 50 L N 0.456 121.634 121.223 -0.074 0.000 2.046 50 L HA -0.167 4.173 4.340 0.000 0.000 0.208 50 L C 2.430 179.112 176.870 -0.313 0.000 1.077 50 L CA 2.180 56.722 54.840 -0.496 0.000 0.747 50 L CB -0.827 40.829 42.059 -0.672 0.000 0.896 50 L HN 0.266 nan 8.230 nan 0.000 0.432 51 K N -1.361 119.006 120.400 -0.055 0.000 2.032 51 K HA -0.191 4.129 4.320 0.000 0.000 0.209 51 K C 1.869 178.474 176.600 0.008 0.000 1.048 51 K CA 2.034 58.393 56.287 0.121 0.000 0.927 51 K CB -0.237 32.347 32.500 0.139 0.000 0.712 51 K HN 0.412 nan 8.250 nan 0.000 0.441 52 T N 0.830 115.366 114.554 -0.030 0.000 2.720 52 T HA -0.117 4.233 4.350 0.000 0.000 0.268 52 T C 1.846 176.497 174.700 -0.083 0.000 1.037 52 T CA 1.324 63.402 62.100 -0.037 0.000 1.144 52 T CB -0.146 68.709 68.868 -0.022 0.000 0.864 52 T HN 0.327 nan 8.240 nan 0.000 0.444 53 R N 0.276 120.690 120.500 -0.144 0.000 2.073 53 R HA 0.027 4.367 4.340 0.000 0.000 0.234 53 R C 2.616 178.771 176.300 -0.240 0.000 1.134 53 R CA 1.195 57.184 56.100 -0.186 0.000 0.952 53 R CB -0.273 29.875 30.300 -0.252 0.000 0.850 53 R HN 0.320 nan 8.270 nan 0.000 0.433 54 M N 0.552 119.929 119.600 -0.371 0.000 2.086 54 M HA -0.117 4.363 4.480 0.000 0.000 0.261 54 M C 2.225 178.368 176.300 -0.262 0.000 1.067 54 M CA 1.560 56.559 55.300 -0.502 0.000 1.116 54 M CB -0.661 31.254 32.600 -1.143 0.000 1.348 54 M HN 0.162 nan 8.290 nan 0.000 0.407 55 L N -0.942 120.212 121.223 -0.115 0.000 2.552 55 L HA -0.000 4.340 4.340 0.000 0.000 0.227 55 L C 1.958 178.808 176.870 -0.033 0.000 1.146 55 L CA 0.390 55.223 54.840 -0.013 0.000 0.858 55 L CB -0.816 41.277 42.059 0.056 0.000 0.969 55 L HN 0.350 nan 8.230 nan 0.000 0.451 56 G N -1.197 107.566 108.800 -0.062 0.000 3.337 56 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 56 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 56 G C 1.161 176.027 174.900 -0.057 0.000 1.131 56 G CA 0.318 45.389 45.100 -0.049 0.000 0.773 56 G HN 0.376 nan 8.290 nan 0.000 0.544 57 G N 0.537 109.292 108.800 -0.075 0.000 2.221 57 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 57 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 57 G C 0.041 174.895 174.900 -0.077 0.000 1.041 57 G CA 0.429 45.486 45.100 -0.071 0.000 0.807 57 G HN 0.548 nan 8.290 nan 0.000 0.502 58 D N 0.253 120.590 120.400 -0.106 0.000 2.739 58 D HA 0.344 4.984 4.640 0.000 0.000 0.335 58 D C -1.762 174.455 176.300 -0.138 0.000 1.216 58 D CA -1.564 52.378 54.000 -0.096 0.000 0.808 58 D CB 1.080 41.834 40.800 -0.075 0.000 1.121 58 D HN 0.271 nan 8.370 nan 0.000 0.499 59 P HA 0.200 nan 4.420 nan 0.000 0.271 59 P C -2.488 174.747 177.300 -0.108 0.000 1.218 59 P CA -1.024 61.968 63.100 -0.179 0.000 0.780 59 P CB 0.528 32.147 31.700 -0.135 0.000 0.901 60 P HA 0.099 nan 4.420 nan 0.000 0.275 60 P C 0.327 177.636 177.300 0.016 0.000 1.266 60 P CA -0.055 63.038 63.100 -0.012 0.000 0.793 60 P CB 0.774 32.505 31.700 0.050 0.000 1.074 61 D N -1.595 118.808 120.400 0.004 0.000 2.183 61 D HA -0.021 4.619 4.640 0.000 0.000 0.203 61 D C 0.775 177.086 176.300 0.019 0.000 0.969 61 D CA 1.659 55.655 54.000 -0.008 0.000 0.842 61 D CB 0.136 40.902 40.800 -0.055 0.000 0.957 61 D HN 0.354 nan 8.370 nan 0.000 0.484 62 T N -1.079 113.503 114.554 0.046 0.000 2.885 62 T HA 0.466 4.816 4.350 0.000 0.000 0.322 62 T C -1.981 172.885 174.700 0.276 0.000 1.387 62 T CA -0.912 61.249 62.100 0.102 0.000 1.041 62 T CB 0.915 69.858 68.868 0.125 0.000 1.287 62 T HN -0.021 nan 8.240 nan 0.000 0.491 63 F N 1.210 121.315 119.950 0.258 0.000 2.578 63 F HA 0.648 5.175 4.527 0.000 0.000 0.311 63 F C -0.297 175.455 175.800 -0.079 0.000 1.094 63 F CA -1.242 56.875 58.000 0.195 0.000 0.923 63 F CB 1.554 40.563 39.000 0.015 0.000 1.230 63 F HN 0.597 nan 8.300 nan 0.000 0.450 64 Q N 2.573 122.259 119.800 -0.190 0.000 2.300 64 Q HA 0.453 4.793 4.340 0.000 0.000 0.280 64 Q C -1.542 174.284 176.000 -0.291 0.000 1.033 64 Q CA -0.008 55.260 55.803 -0.891 0.000 0.903 64 Q CB 1.122 29.111 28.738 -1.249 0.000 1.195 64 Q HN 0.873 nan 8.270 nan 0.000 0.386 65 V N 4.588 124.284 119.914 -0.364 0.000 2.969 65 V HA 0.272 4.392 4.120 0.000 0.000 0.304 65 V C -1.597 174.439 176.094 -0.097 0.000 1.192 65 V CA -0.683 61.592 62.300 -0.043 0.000 0.962 65 V CB 2.210 34.160 31.823 0.212 0.000 1.045 65 V HN 1.016 nan 8.190 nan 0.000 0.428 66 H N 4.007 123.151 119.070 0.123 0.000 2.722 66 H HA 0.615 5.171 4.556 0.000 0.000 0.328 66 H C 0.747 176.120 175.328 0.076 0.000 1.067 66 H CA 0.430 56.541 56.048 0.105 0.000 1.447 66 H CB 1.373 31.226 29.762 0.151 0.000 1.469 66 H HN 0.996 nan 8.280 nan 0.000 0.544 67 A N 3.315 126.255 122.820 0.199 0.000 2.511 67 A HA 0.451 4.771 4.320 0.000 0.000 0.242 67 A C 1.152 178.809 177.584 0.122 0.000 1.069 67 A CA 0.754 52.870 52.037 0.131 0.000 0.763 67 A CB -0.509 18.550 19.000 0.099 0.000 1.001 67 A HN 1.046 nan 8.150 nan 0.000 0.498 68 G N 0.889 109.743 108.800 0.091 0.000 2.341 68 G HA2 -0.033 3.927 3.960 0.000 0.000 0.196 68 G HA3 -0.033 3.927 3.960 0.000 0.000 0.196 68 G C 0.559 175.467 174.900 0.014 0.000 1.231 68 G CA -0.009 45.123 45.100 0.055 0.000 1.155 68 G HN 0.605 nan 8.290 nan 0.000 0.529 69 M N 0.791 120.376 119.600 -0.026 0.000 2.296 69 M HA 0.041 4.522 4.480 0.000 0.000 0.265 69 M C 2.110 178.367 176.300 -0.072 0.000 1.064 69 M CA 2.119 57.377 55.300 -0.069 0.000 1.109 69 M CB -1.293 31.253 32.600 -0.089 0.000 1.396 69 M HN 0.771 nan 8.290 nan 0.000 0.430 70 E N 0.676 120.864 120.200 -0.020 0.000 2.038 70 E HA -0.245 4.105 4.350 0.000 0.000 0.195 70 E C 2.049 178.645 176.600 -0.007 0.000 1.000 70 E CA 1.342 57.744 56.400 0.003 0.000 0.803 70 E CB -0.112 29.656 29.700 0.113 0.000 0.750 70 E HN 0.332 nan 8.360 nan 0.000 0.448 71 L N 0.934 122.185 121.223 0.045 0.000 1.989 71 L HA -0.191 4.149 4.340 0.000 0.000 0.211 71 L C 2.227 179.060 176.870 -0.061 0.000 1.071 71 L CA 1.639 56.517 54.840 0.064 0.000 0.749 71 L CB -0.480 41.639 42.059 0.101 0.000 0.890 71 L HN 0.248 nan 8.230 nan 0.000 0.431 72 I N 0.116 120.601 120.570 -0.142 0.000 2.202 72 I HA -0.101 4.069 4.170 0.000 0.000 0.242 72 I C 2.472 178.339 176.117 -0.416 0.000 1.091 72 I CA 1.472 62.562 61.300 -0.350 0.000 1.368 72 I CB -2.270 35.491 38.000 -0.399 0.000 1.058 72 I HN 0.441 nan 8.210 nan 0.000 0.410 73 G N -0.716 107.901 108.800 -0.305 0.000 2.744 73 G HA2 -0.042 3.918 3.960 0.000 0.000 0.211 73 G HA3 -0.042 3.918 3.960 0.000 0.000 0.211 73 G C 1.414 176.124 174.900 -0.318 0.000 1.143 73 G CA 0.845 45.772 45.100 -0.288 0.000 0.788 73 G HN 0.352 nan 8.290 nan 0.000 0.534 74 T N -1.058 113.269 114.554 -0.377 0.000 3.499 74 T HA 0.056 4.406 4.350 0.000 0.000 0.227 74 T C 1.678 175.995 174.700 -0.639 0.000 0.946 74 T CA 0.093 61.808 62.100 -0.642 0.000 1.368 74 T CB -0.067 68.309 68.868 -0.819 0.000 1.227 74 T HN 0.403 nan 8.240 nan 0.000 0.398 75 W N 0.976 122.232 121.300 -0.074 0.000 2.812 75 W HA 0.263 4.923 4.660 0.000 0.000 0.263 75 W C 2.085 178.528 176.519 -0.127 0.000 1.284 75 W CA -0.285 57.032 57.345 -0.046 0.000 1.430 75 W CB -0.096 29.421 29.460 0.095 0.000 1.088 75 W HN 0.031 nan 8.180 nan 0.000 0.623 76 V N -0.256 119.597 119.914 -0.101 0.000 2.346 76 V HA -0.225 3.895 4.120 0.000 0.000 0.244 76 V C 1.877 177.742 176.094 -0.381 0.000 1.037 76 V CA 1.301 63.352 62.300 -0.415 0.000 1.029 76 V CB -0.933 30.449 31.823 -0.735 0.000 0.663 76 V HN -0.046 nan 8.190 nan 0.000 0.454 77 V N 0.614 120.320 119.914 -0.347 0.000 2.594 77 V HA -0.175 3.946 4.120 0.000 0.000 0.253 77 V C 2.424 178.454 176.094 -0.106 0.000 1.069 77 V CA 1.725 63.893 62.300 -0.220 0.000 1.082 77 V CB -0.916 30.760 31.823 -0.244 0.000 0.680 77 V HN 0.546 nan 8.190 nan 0.000 0.469 78 A N -0.329 122.441 122.820 -0.083 0.000 2.238 78 A HA 0.022 4.342 4.320 0.000 0.000 0.208 78 A C 0.915 178.532 177.584 0.056 0.000 1.177 78 A CA 0.607 52.652 52.037 0.014 0.000 0.804 78 A CB -0.828 18.227 19.000 0.091 0.000 0.823 78 A HN 0.732 nan 8.150 nan 0.000 0.482 79 N N -1.175 117.528 118.700 0.005 0.000 2.735 79 N HA -0.167 4.573 4.740 0.000 0.000 0.248 79 N C 0.465 176.025 175.510 0.083 0.000 1.083 79 N CA 0.617 53.683 53.050 0.027 0.000 0.703 79 N CB -0.422 38.093 38.487 0.046 0.000 1.005 79 N HN 0.426 nan 8.380 nan 0.000 0.550 80 R N -0.699 119.875 120.500 0.123 0.000 2.397 80 R HA 0.253 4.593 4.340 0.000 0.000 0.241 80 R C 0.163 176.549 176.300 0.144 0.000 0.914 80 R CA 0.406 56.588 56.100 0.136 0.000 1.071 80 R CB 0.311 30.718 30.300 0.178 0.000 1.116 80 R HN 0.287 nan 8.270 nan 0.000 0.524 81 M N 0.723 120.431 119.600 0.180 0.000 2.528 81 M HA 0.353 4.833 4.480 0.000 0.000 0.321 81 M C 0.010 176.540 176.300 0.385 0.000 1.153 81 M CA -0.816 54.641 55.300 0.262 0.000 0.951 81 M CB 1.794 34.584 32.600 0.317 0.000 1.705 81 M HN -0.134 nan 8.290 nan 0.000 0.451 82 E N 1.136 121.530 120.200 0.324 0.000 2.331 82 E HA 0.098 4.448 4.350 0.000 0.000 0.272 82 E C -0.804 175.966 176.600 0.283 0.000 1.036 82 E CA -0.434 56.140 56.400 0.290 0.000 0.864 82 E CB 0.986 30.782 29.700 0.161 0.000 1.035 82 E HN 0.386 nan 8.360 nan 0.000 0.408 83 D N 2.705 123.139 120.400 0.056 0.000 2.417 83 D HA -0.015 4.625 4.640 0.000 0.000 0.250 83 D C 0.283 176.440 176.300 -0.238 0.000 1.166 83 D CA 0.214 53.892 54.000 -0.536 0.000 0.881 83 D CB 0.728 41.193 40.800 -0.558 0.000 1.164 83 D HN 0.380 nan 8.370 nan 0.000 0.467 84 L N 2.819 123.890 121.223 -0.252 0.000 2.628 84 L HA 0.050 4.390 4.340 0.000 0.000 0.229 84 L C 2.110 179.017 176.870 0.062 0.000 1.137 84 L CA -0.210 54.650 54.840 0.032 0.000 0.909 84 L CB -0.050 42.168 42.059 0.265 0.000 1.137 84 L HN 0.295 nan 8.230 nan 0.000 0.470 85 S N 1.178 116.779 115.700 -0.165 0.000 2.365 85 S HA -0.274 4.196 4.470 0.000 0.000 0.225 85 S C 2.277 176.893 174.600 0.027 0.000 1.039 85 S CA 1.770 59.897 58.200 -0.122 0.000 1.033 85 S CB -0.115 62.974 63.200 -0.187 0.000 0.887 85 S HN 0.582 nan 8.310 nan 0.000 0.447 86 A N 0.999 123.822 122.820 0.005 0.000 1.930 86 A HA -0.017 4.303 4.320 0.000 0.000 0.217 86 A C 2.106 179.697 177.584 0.012 0.000 1.175 86 A CA 1.314 53.356 52.037 0.008 0.000 0.627 86 A CB -0.654 18.341 19.000 -0.009 0.000 0.815 86 A HN 0.415 nan 8.150 nan 0.000 0.443 87 L N -1.502 119.747 121.223 0.043 0.000 2.046 87 L HA -0.076 4.264 4.340 0.000 0.000 0.208 87 L C 2.144 178.915 176.870 -0.164 0.000 1.077 87 L CA 1.871 56.681 54.840 -0.050 0.000 0.747 87 L CB -0.818 41.262 42.059 0.035 0.000 0.896 87 L HN 0.342 nan 8.230 nan 0.000 0.432 88 F N -0.167 119.728 119.950 -0.091 0.000 2.134 88 F HA -0.209 4.318 4.527 0.000 0.000 0.299 88 F C 2.735 178.480 175.800 -0.092 0.000 1.097 88 F CA 1.789 59.800 58.000 0.019 0.000 1.264 88 F CB -0.548 38.582 39.000 0.217 0.000 1.001 88 F HN 0.121 nan 8.300 nan 0.000 0.479 89 R N 0.776 121.341 120.500 0.107 0.000 2.080 89 R HA -0.179 4.161 4.340 0.000 0.000 0.236 89 R C 2.065 178.314 176.300 -0.085 0.000 1.137 89 R CA 1.923 58.035 56.100 0.019 0.000 0.943 89 R CB -0.878 29.431 30.300 0.015 0.000 0.846 89 R HN 0.347 nan 8.270 nan 0.000 0.431 90 Q N -0.243 119.474 119.800 -0.137 0.000 2.096 90 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 90 Q C 1.583 177.412 176.000 -0.286 0.000 0.982 90 Q CA 1.630 57.325 55.803 -0.181 0.000 0.850 90 Q CB -0.033 28.597 28.738 -0.181 0.000 0.901 90 Q HN 0.394 nan 8.270 nan 0.000 0.422 91 E N -0.900 118.984 120.200 -0.526 0.000 2.478 91 E HA 0.039 4.390 4.350 0.000 0.000 0.194 91 E C 0.792 177.070 176.600 -0.538 0.000 1.045 91 E CA 0.667 56.605 56.400 -0.770 0.000 0.868 91 E CB 0.633 29.238 29.700 -1.826 0.000 0.885 91 E HN 0.483 nan 8.360 nan 0.000 0.505 92 G N 1.251 109.873 108.800 -0.297 0.000 2.225 92 G HA2 -0.200 3.760 3.960 0.000 0.000 0.264 92 G HA3 -0.200 3.760 3.960 0.000 0.000 0.264 92 G C 0.236 175.192 174.900 0.093 0.000 1.060 92 G CA 0.271 45.327 45.100 -0.074 0.000 0.833 92 G HN 0.195 nan 8.290 nan 0.000 0.498 93 W N -0.675 120.622 121.300 -0.006 0.000 3.114 93 W HA 0.399 5.059 4.660 0.000 0.000 0.279 93 W C 1.884 178.543 176.519 0.233 0.000 1.277 93 W CA 0.076 57.416 57.345 -0.009 0.000 1.630 93 W CB -0.568 28.781 29.460 -0.184 0.000 1.087 93 W HN 0.314 nan 8.180 nan 0.000 0.637 94 L N 0.351 121.855 121.223 0.468 0.000 2.079 94 L HA -0.183 4.158 4.340 0.000 0.000 0.210 94 L C 1.907 178.941 176.870 0.273 0.000 1.081 94 L CA 1.907 56.985 54.840 0.397 0.000 0.752 94 L CB -1.097 41.106 42.059 0.240 0.000 0.896 94 L HN -0.003 nan 8.230 nan 0.000 0.433 95 Q N -1.527 118.380 119.800 0.179 0.000 2.188 95 Q HA 0.320 4.660 4.340 0.000 0.000 0.212 95 Q C 1.587 177.608 176.000 0.035 0.000 0.846 95 Q CA 0.372 56.239 55.803 0.106 0.000 0.989 95 Q CB 0.437 29.215 28.738 0.067 0.000 1.114 95 Q HN 0.428 nan 8.270 nan 0.000 0.488 96 A N 0.059 122.860 122.820 -0.032 0.000 2.147 96 A HA 0.200 4.521 4.320 0.000 0.000 0.211 96 A C 0.138 177.393 177.584 -0.548 0.000 1.160 96 A CA 0.433 52.274 52.037 -0.326 0.000 0.781 96 A CB 0.326 19.034 19.000 -0.486 0.000 0.842 96 A HN 0.176 nan 8.150 nan 0.000 0.475 97 F N -0.661 119.347 119.950 0.097 0.000 2.538 97 F HA 0.525 5.052 4.527 0.000 0.000 0.325 97 F C -2.448 173.416 175.800 0.107 0.000 1.066 97 F CA -3.149 54.909 58.000 0.096 0.000 0.946 97 F CB 0.808 39.877 39.000 0.116 0.000 1.199 97 F HN -0.208 nan 8.300 nan 0.000 0.473 98 P HA 0.043 nan 4.420 nan 0.000 0.264 98 P C 0.283 177.688 177.300 0.176 0.000 1.183 98 P CA 0.114 63.330 63.100 0.193 0.000 0.763 98 P CB 0.629 32.463 31.700 0.224 0.000 0.807 99 K N 2.218 122.679 120.400 0.102 0.000 2.103 99 K HA -0.132 4.188 4.320 0.000 0.000 0.207 99 K C 2.188 178.841 176.600 0.088 0.000 1.048 99 K CA 1.811 58.154 56.287 0.092 0.000 0.930 99 K CB -0.658 31.873 32.500 0.052 0.000 0.716 99 K HN 0.629 nan 8.250 nan 0.000 0.444 100 G N 1.309 110.151 108.800 0.070 0.000 2.422 100 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 100 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 100 G C 1.398 176.372 174.900 0.123 0.000 1.140 100 G CA 0.302 45.448 45.100 0.076 0.000 0.775 100 G HN 0.129 nan 8.290 nan 0.000 0.545 101 L N 0.822 122.146 121.223 0.168 0.000 2.072 101 L HA 0.116 4.456 4.340 0.000 0.000 0.205 101 L C 2.538 179.474 176.870 0.109 0.000 1.079 101 L CA 1.053 55.992 54.840 0.166 0.000 0.752 101 L CB -0.359 41.825 42.059 0.209 0.000 0.906 101 L HN 0.064 nan 8.230 nan 0.000 0.436 102 I N 0.046 120.693 120.570 0.129 0.000 2.208 102 I HA -0.293 3.878 4.170 0.000 0.000 0.245 102 I C 2.109 178.265 176.117 0.064 0.000 1.097 102 I CA 1.323 62.678 61.300 0.092 0.000 1.363 102 I CB -1.388 36.688 38.000 0.127 0.000 1.051 102 I HN 0.316 nan 8.210 nan 0.000 0.413 103 D N 0.798 121.246 120.400 0.081 0.000 2.123 103 D HA -0.151 4.489 4.640 0.000 0.000 0.196 103 D C 2.428 178.787 176.300 0.098 0.000 0.992 103 D CA 0.940 54.989 54.000 0.082 0.000 0.833 103 D CB -0.295 40.551 40.800 0.077 0.000 0.954 103 D HN 0.299 nan 8.370 nan 0.000 0.455 104 L N 0.732 122.014 121.223 0.098 0.000 2.131 104 L HA -0.088 4.253 4.340 0.000 0.000 0.210 104 L C 2.209 179.145 176.870 0.110 0.000 1.092 104 L CA 0.775 55.676 54.840 0.101 0.000 0.759 104 L CB -0.326 41.794 42.059 0.102 0.000 0.903 104 L HN 0.141 nan 8.230 nan 0.000 0.435 105 I N -5.056 115.574 120.570 0.101 0.000 3.883 105 I HA 0.161 4.331 4.170 0.000 0.000 0.326 105 I C 0.442 176.678 176.117 0.198 0.000 1.283 105 I CA -0.130 61.245 61.300 0.126 0.000 1.161 105 I CB 0.193 38.224 38.000 0.052 0.000 1.012 105 I HN -0.082 nan 8.210 nan 0.000 0.421 106 S N 0.712 116.526 115.700 0.189 0.000 2.525 106 S HA 0.605 5.075 4.470 0.000 0.000 0.290 106 S C -1.240 173.612 174.600 0.421 0.000 1.152 106 S CA -0.298 58.041 58.200 0.231 0.000 1.072 106 S CB 1.463 64.716 63.200 0.087 0.000 1.027 106 S HN 0.380 nan 8.310 nan 0.000 0.500 107 Y N 1.773 122.307 120.300 0.391 0.000 2.424 107 Y HA 0.258 4.808 4.550 0.000 0.000 0.323 107 Y C -0.514 175.606 175.900 0.368 0.000 1.174 107 Y CA -0.904 57.382 58.100 0.309 0.000 1.060 107 Y CB 0.711 39.269 38.460 0.163 0.000 1.314 107 Y HN 0.639 nan 8.280 nan 0.000 0.439 108 K N 4.274 124.461 120.400 -0.356 0.000 3.012 108 K HA -0.228 4.092 4.320 0.000 0.000 0.259 108 K C 0.929 177.528 176.600 -0.002 0.000 0.989 108 K CA 1.410 57.540 56.287 -0.261 0.000 0.728 108 K CB -1.747 30.525 32.500 -0.381 0.000 1.260 108 K HN 1.711 nan 8.250 nan 0.000 0.480 109 G N -1.874 106.940 108.800 0.023 0.000 2.225 109 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 109 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 109 G C 0.504 175.382 174.900 -0.037 0.000 0.988 109 G CA 0.629 45.732 45.100 0.004 0.000 0.625 109 G HN 0.875 nan 8.290 nan 0.000 0.527 110 G N -0.537 108.271 108.800 0.014 0.000 2.477 110 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 110 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 110 G C -0.390 174.137 174.900 -0.622 0.000 1.175 110 G CA -0.705 44.138 45.100 -0.430 0.000 0.907 110 G HN 0.670 nan 8.290 nan 0.000 0.509 111 I N -0.350 119.636 120.570 -0.973 0.000 2.436 111 I HA 0.279 4.449 4.170 0.000 0.000 0.289 111 I C -0.564 175.102 176.117 -0.753 0.000 1.010 111 I CA -0.482 60.374 61.300 -0.740 0.000 1.098 111 I CB 2.240 39.748 38.000 -0.819 0.000 1.266 111 I HN 0.718 nan 8.210 nan 0.000 0.434 112 W N 3.849 125.130 121.300 -0.031 0.000 2.871 112 W HA 0.202 4.862 4.660 0.000 0.000 0.340 112 W C 0.779 177.337 176.519 0.065 0.000 1.058 112 W CA -0.152 57.220 57.345 0.045 0.000 1.633 112 W CB 0.675 30.174 29.460 0.065 0.000 1.067 112 W HN 0.524 nan 8.180 nan 0.000 0.554 113 S N -1.107 114.730 115.700 0.229 0.000 2.615 113 S HA 0.669 5.139 4.470 0.000 0.000 0.269 113 S C -1.237 173.511 174.600 0.246 0.000 1.161 113 S CA -0.944 57.376 58.200 0.200 0.000 0.817 113 S CB 1.949 65.218 63.200 0.115 0.000 1.131 113 S HN -0.248 nan 8.310 nan 0.000 0.467 114 V N 2.661 122.683 119.914 0.180 0.000 2.334 114 V HA 0.508 4.628 4.120 0.000 0.000 0.281 114 V C -2.466 173.560 176.094 -0.113 0.000 1.016 114 V CA -1.876 60.435 62.300 0.019 0.000 0.832 114 V CB 1.016 32.811 31.823 -0.048 0.000 0.999 114 V HN 0.790 nan 8.190 nan 0.000 0.439 115 P HA 0.128 nan 4.420 nan 0.000 0.276 115 P C 0.430 177.622 177.300 -0.180 0.000 1.235 115 P CA 0.280 63.233 63.100 -0.245 0.000 0.772 115 P CB 1.951 33.436 31.700 -0.357 0.000 0.871 116 V N 2.260 122.163 119.914 -0.019 0.000 3.565 116 V HA 0.090 4.210 4.120 0.000 0.000 0.260 116 V C 0.291 176.389 176.094 0.006 0.000 1.231 116 V CA 1.081 63.397 62.300 0.027 0.000 1.100 116 V CB -0.485 31.437 31.823 0.164 0.000 0.807 116 V HN 0.788 nan 8.190 nan 0.000 0.454 117 N N -0.750 117.940 118.700 -0.016 0.000 3.179 117 N HA 0.322 5.062 4.740 0.000 0.000 0.250 117 N C -1.648 173.784 175.510 -0.129 0.000 1.507 117 N CA -0.653 52.349 53.050 -0.081 0.000 0.883 117 N CB 1.086 39.500 38.487 -0.120 0.000 1.435 117 N HN -0.150 nan 8.380 nan 0.000 0.532 118 I N 0.779 121.206 120.570 -0.238 0.000 2.447 118 I HA 0.321 4.491 4.170 0.000 0.000 0.287 118 I C -0.586 175.439 176.117 -0.153 0.000 1.023 118 I CA -0.249 60.882 61.300 -0.282 0.000 1.083 118 I CB 1.093 38.639 38.000 -0.757 0.000 1.245 118 I HN 0.569 nan 8.210 nan 0.000 0.434 119 H N 4.846 123.972 119.070 0.093 0.000 2.533 119 H HA 0.478 5.034 4.556 0.000 0.000 0.343 119 H C -0.408 175.014 175.328 0.157 0.000 1.160 119 H CA -0.574 55.575 56.048 0.169 0.000 1.218 119 H CB 2.568 32.528 29.762 0.329 0.000 1.566 119 H HN 0.428 nan 8.280 nan 0.000 0.522 120 R N 0.690 121.281 120.500 0.152 0.000 2.393 120 R HA 0.184 4.524 4.340 0.000 0.000 0.310 120 R C 0.778 176.992 176.300 -0.143 0.000 0.968 120 R CA -0.207 55.780 56.100 -0.187 0.000 0.867 120 R CB 1.148 31.050 30.300 -0.664 0.000 1.124 120 R HN 0.592 nan 8.270 nan 0.000 0.450 121 S N 2.722 118.372 115.700 -0.083 0.000 2.362 121 S HA -0.091 4.379 4.470 0.000 0.000 0.221 121 S C 0.736 175.333 174.600 -0.004 0.000 1.032 121 S CA 0.798 58.989 58.200 -0.014 0.000 0.973 121 S CB 0.006 63.181 63.200 -0.041 0.000 0.849 121 S HN 0.798 nan 8.310 nan 0.000 0.465 122 N N 2.299 120.924 118.700 -0.126 0.000 3.303 122 N HA 0.150 4.890 4.740 0.000 0.000 0.304 122 N C -0.915 174.498 175.510 -0.162 0.000 1.302 122 N CA -0.103 52.875 53.050 -0.121 0.000 1.213 122 N CB 0.206 38.596 38.487 -0.163 0.000 1.481 122 N HN 0.154 nan 8.380 nan 0.000 0.546 123 V N 1.059 120.874 119.914 -0.166 0.000 2.555 123 V HA 0.417 4.537 4.120 0.000 0.000 0.302 123 V C 0.075 175.902 176.094 -0.444 0.000 1.038 123 V CA -0.898 61.171 62.300 -0.386 0.000 0.887 123 V CB 1.971 33.408 31.823 -0.642 0.000 0.991 123 V HN 0.512 nan 8.190 nan 0.000 0.434 124 M N 4.768 124.115 119.600 -0.421 0.000 2.149 124 M HA 0.514 4.994 4.480 0.000 0.000 0.342 124 M C -1.867 174.321 176.300 -0.187 0.000 1.068 124 M CA -0.237 54.955 55.300 -0.179 0.000 0.991 124 M CB 1.110 33.694 32.600 -0.026 0.000 1.596 124 M HN 0.699 nan 8.290 nan 0.000 0.439 125 W N 5.849 127.363 121.300 0.358 0.000 2.469 125 W HA 0.601 5.262 4.660 0.000 0.000 0.320 125 W C -0.953 175.848 176.519 0.469 0.000 1.086 125 W CA -0.224 57.315 57.345 0.323 0.000 1.211 125 W CB 0.690 30.257 29.460 0.180 0.000 1.298 125 W HN 0.617 nan 8.180 nan 0.000 0.525 126 Y N -0.231 120.392 120.300 0.538 0.000 2.670 126 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 126 Y C -1.806 174.293 175.900 0.332 0.000 1.185 126 Y CA -1.986 56.349 58.100 0.392 0.000 1.053 126 Y CB 0.620 39.321 38.460 0.402 0.000 1.298 126 Y HN 0.140 nan 8.280 nan 0.000 0.459 127 L N 3.323 124.760 121.223 0.357 0.000 2.280 127 L HA 0.526 4.866 4.340 0.000 0.000 0.287 127 L C -1.860 175.152 176.870 0.238 0.000 1.023 127 L CA -2.420 52.545 54.840 0.208 0.000 0.819 127 L CB 1.232 43.367 42.059 0.126 0.000 1.212 127 L HN 0.527 nan 8.230 nan 0.000 0.420 128 P HA -0.216 nan 4.420 nan 0.000 0.215 128 P C 1.350 178.686 177.300 0.060 0.000 1.157 128 P CA 1.818 65.027 63.100 0.182 0.000 0.874 128 P CB 0.351 32.092 31.700 0.068 0.000 0.790 129 A N -0.470 122.346 122.820 -0.006 0.000 1.933 129 A HA -0.207 4.113 4.320 0.000 0.000 0.218 129 A C 2.106 179.577 177.584 -0.188 0.000 1.175 129 A CA 1.609 53.599 52.037 -0.078 0.000 0.628 129 A CB -0.863 18.092 19.000 -0.076 0.000 0.814 129 A HN 0.058 nan 8.150 nan 0.000 0.444 130 K N -0.049 120.199 120.400 -0.254 0.000 2.031 130 K HA 0.036 4.356 4.320 0.000 0.000 0.205 130 K C 1.913 178.142 176.600 -0.620 0.000 1.049 130 K CA 1.016 56.912 56.287 -0.651 0.000 0.939 130 K CB -0.689 31.397 32.500 -0.690 0.000 0.717 130 K HN 0.550 nan 8.250 nan 0.000 0.438 131 L N 1.051 122.204 121.223 -0.116 0.000 2.083 131 L HA -0.157 4.183 4.340 0.000 0.000 0.209 131 L C 2.693 179.591 176.870 0.047 0.000 1.083 131 L CA 1.229 56.139 54.840 0.116 0.000 0.752 131 L CB -0.487 41.657 42.059 0.141 0.000 0.899 131 L HN 0.231 nan 8.230 nan 0.000 0.433 132 K N 0.637 121.020 120.400 -0.029 0.000 2.002 132 K HA -0.156 4.164 4.320 0.000 0.000 0.209 132 K C 2.093 178.653 176.600 -0.066 0.000 1.048 132 K CA 1.548 57.815 56.287 -0.032 0.000 0.930 132 K CB -0.380 32.094 32.500 -0.042 0.000 0.714 132 K HN 0.289 nan 8.250 nan 0.000 0.438 133 G N 0.364 109.049 108.800 -0.190 0.000 2.475 133 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 133 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 133 G C 0.883 175.710 174.900 -0.122 0.000 1.125 133 G CA 0.659 45.616 45.100 -0.238 0.000 0.755 133 G HN 0.404 nan 8.290 nan 0.000 0.565 134 W N 0.101 121.393 121.300 -0.013 0.000 3.197 134 W HA 0.347 5.007 4.660 0.000 0.000 0.274 134 W C 1.659 178.168 176.519 -0.016 0.000 1.297 134 W CA 0.005 57.337 57.345 -0.020 0.000 1.662 134 W CB -0.578 28.860 29.460 -0.038 0.000 1.106 134 W HN 0.391 nan 8.180 nan 0.000 0.663 135 G N 1.362 110.262 108.800 0.168 0.000 2.198 135 G HA2 -0.186 3.774 3.960 0.000 0.000 0.257 135 G HA3 -0.186 3.774 3.960 0.000 0.000 0.257 135 G C -0.171 174.786 174.900 0.095 0.000 1.042 135 G CA 0.384 45.545 45.100 0.101 0.000 0.791 135 G HN 0.291 nan 8.290 nan 0.000 0.502 136 V N -3.720 116.268 119.914 0.124 0.000 2.960 136 V HA 0.869 4.989 4.120 0.000 0.000 0.315 136 V C -0.065 176.070 176.094 0.070 0.000 1.087 136 V CA -1.830 60.528 62.300 0.096 0.000 0.982 136 V CB 2.083 33.982 31.823 0.127 0.000 1.039 136 V HN 0.166 nan 8.190 nan 0.000 0.437 137 N N 1.476 120.194 118.700 0.030 0.000 2.472 137 N HA 0.582 5.322 4.740 0.000 0.000 0.289 137 N C -2.900 172.574 175.510 -0.060 0.000 1.156 137 N CA -1.458 51.577 53.050 -0.025 0.000 0.940 137 N CB 1.354 39.815 38.487 -0.043 0.000 1.200 137 N HN 0.572 nan 8.380 nan 0.000 0.511 138 P HA 0.152 nan 4.420 nan 0.000 0.267 138 P C -2.418 174.726 177.300 -0.261 0.000 1.209 138 P CA -0.680 62.221 63.100 -0.332 0.000 0.763 138 P CB -0.490 30.837 31.700 -0.620 0.000 0.816 139 P HA 0.242 nan 4.420 nan 0.000 0.276 139 P C 0.395 177.527 177.300 -0.280 0.000 1.230 139 P CA -0.131 62.813 63.100 -0.260 0.000 0.776 139 P CB 1.242 32.789 31.700 -0.255 0.000 0.888 140 R N 0.526 120.895 120.500 -0.219 0.000 2.290 140 R HA 0.135 4.475 4.340 0.000 0.000 0.197 140 R C 0.744 176.886 176.300 -0.265 0.000 0.913 140 R CA 0.522 56.488 56.100 -0.223 0.000 1.040 140 R CB 0.301 30.514 30.300 -0.145 0.000 0.992 140 R HN 0.631 nan 8.270 nan 0.000 0.500 141 T N -4.968 109.431 114.554 -0.260 0.000 2.883 141 T HA 0.198 4.548 4.350 0.000 0.000 0.296 141 T C 0.233 174.781 174.700 -0.253 0.000 1.117 141 T CA -0.929 61.020 62.100 -0.252 0.000 1.006 141 T CB 1.078 69.891 68.868 -0.092 0.000 1.191 141 T HN 0.161 nan 8.240 nan 0.000 0.508 142 W N 0.418 121.696 121.300 -0.036 0.000 2.402 142 W HA 0.027 4.687 4.660 0.000 0.000 0.286 142 W C 1.734 178.297 176.519 0.075 0.000 1.221 142 W CA 0.608 57.946 57.345 -0.013 0.000 1.257 142 W CB -0.123 29.293 29.460 -0.073 0.000 1.120 142 W HN 0.737 nan 8.180 nan 0.000 0.551 143 D N 0.375 120.912 120.400 0.228 0.000 2.097 143 D HA -0.165 4.476 4.640 0.000 0.000 0.195 143 D C 1.799 178.173 176.300 0.124 0.000 0.989 143 D CA 1.470 55.564 54.000 0.157 0.000 0.827 143 D CB -0.430 40.427 40.800 0.094 0.000 0.966 143 D HN 0.166 nan 8.370 nan 0.000 0.456 144 K N -0.286 120.156 120.400 0.069 0.000 2.097 144 K HA -0.116 4.204 4.320 0.000 0.000 0.206 144 K C 2.081 178.704 176.600 0.038 0.000 1.049 144 K CA 0.494 56.795 56.287 0.024 0.000 0.933 144 K CB -0.257 32.223 32.500 -0.033 0.000 0.717 144 K HN 0.111 nan 8.250 nan 0.000 0.442 145 F N 1.822 121.724 119.950 -0.080 0.000 2.095 145 F HA -0.196 4.331 4.527 0.000 0.000 0.298 145 F C 1.744 177.575 175.800 0.052 0.000 1.104 145 F CA 1.364 59.316 58.000 -0.081 0.000 1.232 145 F CB -0.110 38.862 39.000 -0.047 0.000 0.987 145 F HN -0.117 nan 8.300 nan 0.000 0.475 146 L N -0.097 121.311 121.223 0.308 0.000 2.046 146 L HA -0.188 4.152 4.340 0.000 0.000 0.208 146 L C 2.833 179.725 176.870 0.035 0.000 1.077 146 L CA 1.140 56.092 54.840 0.187 0.000 0.747 146 L CB -1.231 40.964 42.059 0.228 0.000 0.896 146 L HN 0.256 nan 8.230 nan 0.000 0.432 147 A N -0.400 122.440 122.820 0.034 0.000 1.877 147 A HA -0.208 4.112 4.320 0.000 0.000 0.216 147 A C 2.374 179.936 177.584 -0.035 0.000 1.186 147 A CA 2.400 54.438 52.037 0.002 0.000 0.620 147 A CB -0.970 18.037 19.000 0.011 0.000 0.822 147 A HN 0.378 nan 8.150 nan 0.000 0.443 148 T N -0.865 113.651 114.554 -0.064 0.000 2.746 148 T HA -0.180 4.170 4.350 0.000 0.000 0.267 148 T C 1.881 176.517 174.700 -0.107 0.000 1.039 148 T CA 1.556 63.613 62.100 -0.071 0.000 1.142 148 T CB -0.647 68.181 68.868 -0.068 0.000 0.866 148 T HN 0.569 nan 8.240 nan 0.000 0.444 149 C N 1.392 120.579 119.300 -0.188 0.000 2.425 149 C HA -0.035 4.425 4.460 0.000 0.000 0.277 149 C C 2.940 177.858 174.990 -0.120 0.000 1.280 149 C CA 0.340 59.246 59.018 -0.187 0.000 1.744 149 C CB -0.934 26.659 27.740 -0.245 0.000 1.989 149 C HN 0.499 nan 8.230 nan 0.000 0.491 150 Q N 0.388 120.142 119.800 -0.078 0.000 2.050 150 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 150 Q C 2.274 178.234 176.000 -0.067 0.000 0.980 150 Q CA 1.934 57.704 55.803 -0.055 0.000 0.840 150 Q CB -1.213 27.509 28.738 -0.026 0.000 0.898 150 Q HN 0.630 nan 8.270 nan 0.000 0.424 151 T N 1.935 116.450 114.554 -0.065 0.000 2.665 151 T HA -0.129 4.221 4.350 0.000 0.000 0.268 151 T C 2.044 176.676 174.700 -0.113 0.000 1.035 151 T CA 1.120 63.181 62.100 -0.065 0.000 1.151 151 T CB -0.304 68.539 68.868 -0.041 0.000 0.862 151 T HN 0.175 nan 8.240 nan 0.000 0.438 152 L N 0.265 121.382 121.223 -0.176 0.000 2.141 152 L HA -0.066 4.274 4.340 0.000 0.000 0.209 152 L C 2.626 179.325 176.870 -0.285 0.000 1.094 152 L CA 1.250 55.895 54.840 -0.325 0.000 0.763 152 L CB -0.409 41.378 42.059 -0.453 0.000 0.908 152 L HN 0.215 nan 8.230 nan 0.000 0.437 153 K N -0.477 119.812 120.400 -0.184 0.000 2.097 153 K HA -0.162 4.158 4.320 0.000 0.000 0.205 153 K C 2.128 178.667 176.600 -0.102 0.000 1.050 153 K CA 0.879 57.086 56.287 -0.133 0.000 0.938 153 K CB -0.042 32.405 32.500 -0.087 0.000 0.718 153 K HN 0.279 nan 8.250 nan 0.000 0.442 154 Q N 0.857 120.605 119.800 -0.087 0.000 2.291 154 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 154 Q C 1.217 177.183 176.000 -0.057 0.000 0.976 154 Q CA 1.149 56.917 55.803 -0.057 0.000 0.875 154 Q CB 0.018 28.732 28.738 -0.040 0.000 0.927 154 Q HN 0.278 nan 8.270 nan 0.000 0.450 155 K N -0.446 119.896 120.400 -0.097 0.000 2.458 155 K HA 0.147 4.468 4.320 0.000 0.000 0.194 155 K C 0.695 177.249 176.600 -0.077 0.000 1.024 155 K CA 0.559 56.800 56.287 -0.077 0.000 1.108 155 K CB 0.567 32.998 32.500 -0.114 0.000 0.846 155 K HN 0.328 nan 8.250 nan 0.000 0.518 156 G N 1.700 110.446 108.800 -0.090 0.000 2.157 156 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 156 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 156 G C -0.194 174.644 174.900 -0.103 0.000 0.982 156 G CA -0.299 44.762 45.100 -0.064 0.000 0.650 156 G HN 0.250 nan 8.290 nan 0.000 0.527 157 L N 2.117 123.213 121.223 -0.211 0.000 2.328 157 L HA 0.506 4.847 4.340 0.000 0.000 0.280 157 L C 1.700 178.464 176.870 -0.177 0.000 1.111 157 L CA 0.318 55.004 54.840 -0.257 0.000 0.909 157 L CB 0.189 41.910 42.059 -0.565 0.000 1.277 157 L HN 0.438 nan 8.230 nan 0.000 0.433 158 E N 2.949 123.089 120.200 -0.099 0.000 2.204 158 E HA -0.042 4.308 4.350 0.000 0.000 0.194 158 E C 0.404 176.973 176.600 -0.051 0.000 0.989 158 E CA 0.848 57.209 56.400 -0.064 0.000 0.824 158 E CB 0.156 29.834 29.700 -0.036 0.000 0.756 158 E HN 0.554 nan 8.360 nan 0.000 0.477 159 A N 1.567 124.357 122.820 -0.051 0.000 2.893 159 A HA 0.372 4.692 4.320 0.000 0.000 0.333 159 A C -2.245 175.323 177.584 -0.027 0.000 1.152 159 A CA -1.387 50.641 52.037 -0.015 0.000 0.782 159 A CB 1.002 20.010 19.000 0.013 0.000 1.108 159 A HN -0.031 nan 8.150 nan 0.000 0.469 160 P HA -0.064 nan 4.420 nan 0.000 0.220 160 P C 0.356 177.698 177.300 0.070 0.000 1.148 160 P CA 0.610 63.642 63.100 -0.113 0.000 0.803 160 P CB 0.171 31.770 31.700 -0.169 0.000 0.782 161 L N -0.210 121.136 121.223 0.205 0.000 2.264 161 L HA 0.581 4.921 4.340 0.000 0.000 0.289 161 L C -0.196 176.815 176.870 0.235 0.000 1.044 161 L CA -1.269 53.788 54.840 0.363 0.000 0.807 161 L CB 0.287 42.642 42.059 0.493 0.000 1.192 161 L HN -0.166 nan 8.230 nan 0.000 0.425 162 A N 5.395 128.360 122.820 0.242 0.000 2.363 162 A HA 0.628 4.948 4.320 0.000 0.000 0.270 162 A C -0.899 176.793 177.584 0.181 0.000 1.121 162 A CA -0.280 51.867 52.037 0.183 0.000 0.800 162 A CB 0.464 19.575 19.000 0.184 0.000 1.052 162 A HN 0.779 nan 8.150 nan 0.000 0.493 163 L N 1.730 123.028 121.223 0.125 0.000 2.506 163 L HA 0.785 5.126 4.340 0.000 0.000 0.257 163 L C 0.240 177.141 176.870 0.050 0.000 0.964 163 L CA 0.453 55.353 54.840 0.101 0.000 0.836 163 L CB 1.923 44.047 42.059 0.108 0.000 1.384 163 L HN 0.925 nan 8.230 nan 0.000 0.410 164 G N 1.191 109.992 108.800 0.002 0.000 3.211 164 G HA2 0.459 4.419 3.960 0.000 0.000 0.167 164 G HA3 0.459 4.419 3.960 0.000 0.000 0.167 164 G C -0.838 174.024 174.900 -0.063 0.000 1.212 164 G CA -0.086 44.992 45.100 -0.038 0.000 0.928 164 G HN 0.825 nan 8.290 nan 0.000 0.607 165 E N -0.012 120.128 120.200 -0.101 0.000 2.455 165 E HA -0.058 4.292 4.350 0.000 0.000 0.259 165 E C 1.096 177.646 176.600 -0.083 0.000 1.245 165 E CA 0.038 56.399 56.400 -0.064 0.000 1.013 165 E CB 0.508 30.203 29.700 -0.007 0.000 0.978 165 E HN 0.472 nan 8.360 nan 0.000 0.479 166 N N 1.298 120.017 118.700 0.031 0.000 2.049 166 N HA -0.240 4.501 4.740 0.000 0.000 0.198 166 N C 1.695 177.293 175.510 0.146 0.000 1.030 166 N CA 2.478 55.586 53.050 0.096 0.000 0.870 166 N CB -0.382 38.173 38.487 0.113 0.000 1.045 166 N HN 0.876 nan 8.380 nan 0.000 0.434 167 W N 1.491 122.871 121.300 0.133 0.000 2.374 167 W HA -0.095 4.565 4.660 0.000 0.000 0.288 167 W C 1.854 178.525 176.519 0.253 0.000 1.218 167 W CA 1.603 59.041 57.345 0.154 0.000 1.245 167 W CB -1.319 28.198 29.460 0.094 0.000 1.126 167 W HN 0.110 nan 8.180 nan 0.000 0.545 168 T N -0.311 113.881 114.554 -0.603 0.000 2.962 168 T HA -0.186 4.164 4.350 0.000 0.000 0.270 168 T C 1.713 176.459 174.700 0.077 0.000 1.088 168 T CA 1.708 63.539 62.100 -0.448 0.000 1.127 168 T CB -0.458 68.050 68.868 -0.600 0.000 0.883 168 T HN 0.348 nan 8.240 nan 0.000 0.493 169 Q N 0.744 120.633 119.800 0.148 0.000 2.083 169 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 169 Q C 2.723 178.969 176.000 0.409 0.000 0.969 169 Q CA 1.413 57.420 55.803 0.340 0.000 0.838 169 Q CB -0.232 28.705 28.738 0.332 0.000 0.900 169 Q HN 0.660 nan 8.270 nan 0.000 0.436 170 Q N -0.233 119.775 119.800 0.347 0.000 2.096 170 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 170 Q C 1.889 178.159 176.000 0.451 0.000 0.982 170 Q CA 1.638 57.680 55.803 0.399 0.000 0.850 170 Q CB -0.246 28.754 28.738 0.437 0.000 0.901 170 Q HN 0.512 nan 8.270 nan 0.000 0.422 171 H N 0.461 119.756 119.070 0.376 0.000 2.319 171 H HA -0.165 4.391 4.556 0.000 0.000 0.299 171 H C 1.999 177.503 175.328 0.293 0.000 1.092 171 H CA 1.557 57.839 56.048 0.389 0.000 1.302 171 H CB -0.039 30.006 29.762 0.472 0.000 1.373 171 H HN 0.179 nan 8.280 nan 0.000 0.497 172 L N -0.299 121.205 121.223 0.469 0.000 2.012 172 L HA -0.167 4.173 4.340 0.000 0.000 0.210 172 L C 2.197 179.203 176.870 0.225 0.000 1.073 172 L CA 2.134 57.197 54.840 0.370 0.000 0.748 172 L CB -1.031 41.281 42.059 0.421 0.000 0.891 172 L HN 0.524 nan 8.230 nan 0.000 0.431 173 W N 1.289 122.560 121.300 -0.049 0.000 2.338 173 W HA -0.277 4.383 4.660 0.000 0.000 0.304 173 W C 2.507 178.863 176.519 -0.273 0.000 1.212 173 W CA 2.534 59.576 57.345 -0.506 0.000 1.264 173 W CB -0.170 28.771 29.460 -0.866 0.000 1.142 173 W HN 0.544 nan 8.180 nan 0.000 0.512 174 E N -0.996 119.248 120.200 0.073 0.000 2.150 174 E HA -0.172 4.178 4.350 0.000 0.000 0.193 174 E C 2.051 178.361 176.600 -0.483 0.000 0.985 174 E CA 1.632 57.928 56.400 -0.173 0.000 0.814 174 E CB -0.804 28.919 29.700 0.039 0.000 0.752 174 E HN 0.125 nan 8.360 nan 0.000 0.466 175 S N 0.550 116.089 115.700 -0.267 0.000 2.355 175 S HA -0.091 4.380 4.470 0.000 0.000 0.222 175 S C 2.082 176.599 174.600 -0.138 0.000 1.031 175 S CA 1.103 59.202 58.200 -0.168 0.000 0.993 175 S CB -0.108 63.124 63.200 0.054 0.000 0.859 175 S HN 0.185 nan 8.310 nan 0.000 0.453 176 V N 2.036 121.784 119.914 -0.277 0.000 2.343 176 V HA -0.201 3.919 4.120 0.000 0.000 0.247 176 V C 2.613 178.401 176.094 -0.509 0.000 1.051 176 V CA 1.740 63.759 62.300 -0.469 0.000 1.036 176 V CB -1.196 30.191 31.823 -0.727 0.000 0.654 176 V HN 0.531 nan 8.190 nan 0.000 0.451 177 A N -0.130 122.206 122.820 -0.806 0.000 1.902 177 A HA -0.191 4.129 4.320 0.000 0.000 0.217 177 A C 2.164 179.541 177.584 -0.345 0.000 1.181 177 A CA 2.063 53.667 52.037 -0.721 0.000 0.623 177 A CB -0.564 17.782 19.000 -1.091 0.000 0.818 177 A HN 0.462 nan 8.150 nan 0.000 0.443 178 L N -0.270 120.684 121.223 -0.449 0.000 2.046 178 L HA -0.030 4.310 4.340 0.000 0.000 0.208 178 L C 2.614 179.388 176.870 -0.161 0.000 1.077 178 L CA 2.125 56.748 54.840 -0.363 0.000 0.747 178 L CB -0.805 40.910 42.059 -0.573 0.000 0.896 178 L HN 0.333 nan 8.230 nan 0.000 0.432 179 A N -1.090 121.670 122.820 -0.099 0.000 1.877 179 A HA -0.145 4.175 4.320 0.000 0.000 0.216 179 A C 2.250 179.841 177.584 0.011 0.000 1.186 179 A CA 2.112 54.162 52.037 0.022 0.000 0.620 179 A CB -1.103 18.062 19.000 0.274 0.000 0.822 179 A HN 0.295 nan 8.150 nan 0.000 0.443 180 V N -0.311 119.581 119.914 -0.037 0.000 2.453 180 V HA -0.160 3.960 4.120 0.000 0.000 0.247 180 V C 2.417 178.493 176.094 -0.030 0.000 1.048 180 V CA 1.784 64.061 62.300 -0.038 0.000 1.049 180 V CB -0.508 31.256 31.823 -0.099 0.000 0.672 180 V HN 0.531 nan 8.190 nan 0.000 0.457 181 L N -0.710 120.491 121.223 -0.036 0.000 2.298 181 L HA 0.421 4.761 4.340 0.000 0.000 0.209 181 L C 1.235 178.114 176.870 0.015 0.000 1.084 181 L CA 0.747 55.584 54.840 -0.005 0.000 0.816 181 L CB -0.470 41.604 42.059 0.026 0.000 0.967 181 L HN 0.531 nan 8.230 nan 0.000 0.460 182 G N 0.285 109.092 108.800 0.012 0.000 2.787 182 G HA2 -0.188 3.773 3.960 0.000 0.000 0.685 182 G HA3 -0.188 3.773 3.960 0.000 0.000 0.685 182 G C -2.136 172.809 174.900 0.075 0.000 1.437 182 G CA -0.319 44.794 45.100 0.022 0.000 0.872 182 G HN 0.026 nan 8.290 nan 0.000 0.566 183 P HA -0.035 nan 4.420 nan 0.000 0.217 183 P C 1.024 178.431 177.300 0.177 0.000 1.150 183 P CA 1.736 64.920 63.100 0.140 0.000 0.832 183 P CB 0.099 31.852 31.700 0.089 0.000 0.787 184 D N 0.100 120.559 120.400 0.099 0.000 2.097 184 D HA -0.131 4.509 4.640 0.000 0.000 0.197 184 D C 1.668 177.996 176.300 0.047 0.000 0.984 184 D CA 1.142 55.182 54.000 0.067 0.000 0.826 184 D CB -0.701 40.117 40.800 0.030 0.000 0.973 184 D HN 0.103 nan 8.370 nan 0.000 0.460 185 D N -0.285 120.138 120.400 0.038 0.000 2.224 185 D HA -0.097 4.543 4.640 0.000 0.000 0.205 185 D C 1.819 178.102 176.300 -0.027 0.000 0.965 185 D CA 0.171 54.157 54.000 -0.023 0.000 0.852 185 D CB -0.214 40.567 40.800 -0.031 0.000 0.947 185 D HN 0.360 nan 8.370 nan 0.000 0.494 186 W N 2.001 123.245 121.300 -0.093 0.000 2.333 186 W HA -0.232 4.429 4.660 0.000 0.000 0.316 186 W C 1.379 177.895 176.519 -0.006 0.000 1.215 186 W CA 1.022 58.336 57.345 -0.052 0.000 1.278 186 W CB -0.317 29.167 29.460 0.039 0.000 1.154 186 W HN -0.069 nan 8.180 nan 0.000 0.486 187 N N 1.028 119.775 118.700 0.078 0.000 2.205 187 N HA -0.199 4.541 4.740 0.000 0.000 0.186 187 N C 1.127 176.540 175.510 -0.161 0.000 1.015 187 N CA 1.690 54.749 53.050 0.016 0.000 0.862 187 N CB -1.058 37.495 38.487 0.109 0.000 0.986 187 N HN 0.231 nan 8.380 nan 0.000 0.429 188 N N 0.702 119.274 118.700 -0.213 0.000 2.381 188 N HA -0.005 4.736 4.740 0.000 0.000 0.182 188 N C 1.712 176.933 175.510 -0.482 0.000 1.025 188 N CA 0.198 53.090 53.050 -0.262 0.000 0.888 188 N CB -0.172 38.201 38.487 -0.190 0.000 0.965 188 N HN 0.324 nan 8.380 nan 0.000 0.438 189 L N -1.240 119.478 121.223 -0.842 0.000 2.046 189 L HA -0.123 4.217 4.340 0.000 0.000 0.208 189 L C 1.629 177.789 176.870 -1.184 0.000 1.077 189 L CA 1.262 55.280 54.840 -1.370 0.000 0.747 189 L CB -0.339 40.383 42.059 -2.229 0.000 0.896 189 L HN 0.259 nan 8.230 nan 0.000 0.432 190 W N -0.132 120.912 121.300 -0.426 0.000 2.863 190 W HA -0.016 4.644 4.660 0.000 0.000 0.258 190 W C 1.901 178.288 176.519 -0.220 0.000 1.298 190 W CA 0.025 57.160 57.345 -0.350 0.000 1.451 190 W CB -0.228 28.999 29.460 -0.389 0.000 1.107 190 W HN 0.302 nan 8.180 nan 0.000 0.641 191 N N -0.044 118.610 118.700 -0.076 0.000 2.236 191 N HA 0.196 4.936 4.740 0.000 0.000 0.196 191 N C 1.376 176.834 175.510 -0.086 0.000 1.114 191 N CA 0.622 53.642 53.050 -0.050 0.000 0.859 191 N CB 0.054 38.520 38.487 -0.035 0.000 0.982 191 N HN 0.050 nan 8.380 nan 0.000 0.493 192 G N 0.393 109.100 108.800 -0.156 0.000 2.159 192 G HA2 -0.368 3.592 3.960 0.000 0.000 0.256 192 G HA3 -0.368 3.592 3.960 0.000 0.000 0.256 192 G C 0.857 175.678 174.900 -0.132 0.000 0.977 192 G CA 0.626 45.645 45.100 -0.135 0.000 0.652 192 G HN 0.468 nan 8.290 nan 0.000 0.531 193 K N -1.211 119.098 120.400 -0.151 0.000 2.228 193 K HA 0.288 4.608 4.320 0.000 0.000 0.202 193 K C 0.809 177.322 176.600 -0.145 0.000 1.051 193 K CA 0.624 56.838 56.287 -0.120 0.000 0.960 193 K CB 0.295 32.735 32.500 -0.100 0.000 0.743 193 K HN 0.368 nan 8.250 nan 0.000 0.458 194 L N 1.593 122.679 121.223 -0.227 0.000 2.325 194 L HA 0.252 4.592 4.340 0.000 0.000 0.281 194 L C -1.031 175.649 176.870 -0.316 0.000 1.004 194 L CA -0.642 54.050 54.840 -0.247 0.000 0.823 194 L CB 1.109 42.996 42.059 -0.287 0.000 1.236 194 L HN -0.224 nan 8.230 nan 0.000 0.415 195 K N 4.168 124.454 120.400 -0.189 0.000 2.237 195 K HA 0.160 4.480 4.320 0.000 0.000 0.270 195 K C 0.781 177.294 176.600 -0.145 0.000 1.015 195 K CA -0.032 56.185 56.287 -0.118 0.000 0.949 195 K CB 0.492 32.991 32.500 -0.002 0.000 0.976 195 K HN 0.555 nan 8.250 nan 0.000 0.472 196 F N 0.648 120.591 119.950 -0.011 0.000 2.333 196 F HA -0.172 4.355 4.527 0.000 0.000 0.300 196 F C 2.191 178.069 175.800 0.129 0.000 1.083 196 F CA 1.387 59.443 58.000 0.094 0.000 1.395 196 F CB -0.425 38.675 39.000 0.168 0.000 1.056 196 F HN 0.556 nan 8.300 nan 0.000 0.529 197 T N -3.510 111.180 114.554 0.226 0.000 3.129 197 T HA -0.051 4.300 4.350 0.000 0.000 0.251 197 T C 0.633 175.391 174.700 0.098 0.000 1.117 197 T CA -0.199 61.990 62.100 0.150 0.000 1.034 197 T CB -0.389 68.542 68.868 0.106 0.000 0.968 197 T HN 0.098 nan 8.240 nan 0.000 0.526 198 D N 2.646 123.084 120.400 0.064 0.000 2.455 198 D HA 0.058 4.698 4.640 0.000 0.000 0.241 198 D C -1.518 174.817 176.300 0.059 0.000 1.138 198 D CA -1.670 52.349 54.000 0.032 0.000 0.877 198 D CB 1.655 42.445 40.800 -0.017 0.000 1.187 198 D HN -0.009 nan 8.370 nan 0.000 0.451 199 P HA -0.172 nan 4.420 nan 0.000 0.217 199 P C 1.027 178.365 177.300 0.064 0.000 1.148 199 P CA 1.524 64.662 63.100 0.063 0.000 0.834 199 P CB 0.251 31.978 31.700 0.045 0.000 0.783 200 K N -0.702 119.719 120.400 0.036 0.000 2.063 200 K HA -0.099 4.221 4.320 0.000 0.000 0.208 200 K C 2.115 178.736 176.600 0.035 0.000 1.048 200 K CA 1.655 57.955 56.287 0.022 0.000 0.928 200 K CB -0.579 31.917 32.500 -0.007 0.000 0.713 200 K HN 0.085 nan 8.250 nan 0.000 0.442 201 A N 0.782 123.634 122.820 0.052 0.000 1.970 201 A HA -0.039 4.281 4.320 0.000 0.000 0.216 201 A C 2.296 180.039 177.584 0.265 0.000 1.170 201 A CA 0.753 52.852 52.037 0.104 0.000 0.645 201 A CB -0.319 18.721 19.000 0.066 0.000 0.816 201 A HN 0.047 nan 8.150 nan 0.000 0.447 202 V N 0.353 120.426 119.914 0.265 0.000 2.407 202 V HA -0.270 3.850 4.120 0.000 0.000 0.248 202 V C 2.603 178.880 176.094 0.304 0.000 1.055 202 V CA 2.277 64.782 62.300 0.342 0.000 1.049 202 V CB -0.842 31.110 31.823 0.216 0.000 0.662 202 V HN 0.700 nan 8.190 nan 0.000 0.455 203 R N 0.423 121.027 120.500 0.175 0.000 2.127 203 R HA -0.171 4.169 4.340 0.000 0.000 0.238 203 R C 2.248 178.594 176.300 0.077 0.000 1.134 203 R CA 1.535 57.707 56.100 0.120 0.000 0.975 203 R CB -0.434 29.907 30.300 0.068 0.000 0.865 203 R HN 0.488 nan 8.270 nan 0.000 0.447 204 A N 0.225 123.054 122.820 0.014 0.000 1.908 204 A HA -0.190 4.130 4.320 0.000 0.000 0.218 204 A C 1.773 179.266 177.584 -0.152 0.000 1.181 204 A CA 1.449 53.367 52.037 -0.198 0.000 0.627 204 A CB -0.978 17.783 19.000 -0.400 0.000 0.818 204 A HN 0.609 nan 8.150 nan 0.000 0.445 205 W N -0.007 121.374 121.300 0.134 0.000 2.388 205 W HA -0.038 4.622 4.660 0.000 0.000 0.294 205 W C 2.328 178.942 176.519 0.158 0.000 1.212 205 W CA 1.078 58.493 57.345 0.115 0.000 1.271 205 W CB -0.171 29.306 29.460 0.029 0.000 1.126 205 W HN 0.426 nan 8.180 nan 0.000 0.535 206 E N 0.074 120.486 120.200 0.352 0.000 2.051 206 E HA -0.214 4.136 4.350 0.000 0.000 0.192 206 E C 2.086 178.791 176.600 0.175 0.000 0.991 206 E CA 1.811 58.368 56.400 0.261 0.000 0.799 206 E CB -0.582 29.229 29.700 0.186 0.000 0.748 206 E HN 0.080 nan 8.360 nan 0.000 0.449 207 V N 1.103 121.066 119.914 0.083 0.000 2.307 207 V HA -0.240 3.880 4.120 0.000 0.000 0.245 207 V C 2.044 178.099 176.094 -0.064 0.000 1.045 207 V CA 1.724 64.009 62.300 -0.026 0.000 1.024 207 V CB -0.538 31.205 31.823 -0.132 0.000 0.651 207 V HN 0.233 nan 8.190 nan 0.000 0.449 208 F N 2.206 122.031 119.950 -0.208 0.000 2.120 208 F HA -0.141 4.386 4.527 0.000 0.000 0.300 208 F C 2.163 178.008 175.800 0.074 0.000 1.095 208 F CA 1.727 59.621 58.000 -0.178 0.000 1.249 208 F CB -0.913 37.994 39.000 -0.155 0.000 0.995 208 F HN 0.143 nan 8.300 nan 0.000 0.480 209 G N -0.041 108.893 108.800 0.224 0.000 2.422 209 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 209 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 209 G C 1.827 176.762 174.900 0.058 0.000 1.146 209 G CA 0.750 46.002 45.100 0.255 0.000 0.769 209 G HN 0.348 nan 8.290 nan 0.000 0.547 210 R N -0.290 120.242 120.500 0.053 0.000 2.081 210 R HA -0.012 4.328 4.340 0.000 0.000 0.235 210 R C 2.649 178.963 176.300 0.023 0.000 1.131 210 R CA 1.143 57.269 56.100 0.043 0.000 0.960 210 R CB -0.533 29.806 30.300 0.065 0.000 0.856 210 R HN 0.290 nan 8.270 nan 0.000 0.436 211 V N 1.523 121.397 119.914 -0.067 0.000 2.407 211 V HA -0.211 3.909 4.120 0.000 0.000 0.248 211 V C 2.276 178.340 176.094 -0.049 0.000 1.055 211 V CA 1.535 63.801 62.300 -0.056 0.000 1.049 211 V CB -0.426 31.163 31.823 -0.390 0.000 0.662 211 V HN 0.317 nan 8.190 nan 0.000 0.455 212 L N -0.130 120.967 121.223 -0.210 0.000 2.187 212 L HA -0.215 4.125 4.340 0.000 0.000 0.213 212 L C 2.077 178.926 176.870 -0.035 0.000 1.100 212 L CA 1.629 56.367 54.840 -0.170 0.000 0.765 212 L CB -0.550 41.360 42.059 -0.248 0.000 0.904 212 L HN 0.376 nan 8.230 nan 0.000 0.437 213 D N -1.314 119.083 120.400 -0.006 0.000 2.371 213 D HA -0.103 4.537 4.640 0.000 0.000 0.221 213 D C 1.746 178.073 176.300 0.045 0.000 0.986 213 D CA 0.532 54.543 54.000 0.018 0.000 0.899 213 D CB 0.078 40.891 40.800 0.023 0.000 0.902 213 D HN 0.316 nan 8.370 nan 0.000 0.530 214 C N 0.087 119.441 119.300 0.090 0.000 2.799 214 C HA 0.577 5.037 4.460 0.000 0.000 0.267 214 C C 1.206 176.265 174.990 0.115 0.000 1.257 214 C CA -0.613 58.476 59.018 0.118 0.000 1.702 214 C CB -1.191 26.690 27.740 0.235 0.000 1.934 214 C HN 0.301 nan 8.230 nan 0.000 0.594 215 A N 2.456 125.332 122.820 0.095 0.000 2.264 215 A HA 0.520 4.840 4.320 0.000 0.000 0.304 215 A C 0.155 177.773 177.584 0.056 0.000 1.100 215 A CA -0.429 51.664 52.037 0.093 0.000 0.839 215 A CB 0.315 19.364 19.000 0.080 0.000 1.121 215 A HN 0.604 nan 8.150 nan 0.000 0.496 216 N N 1.246 119.981 118.700 0.058 0.000 2.492 216 N HA 0.010 4.751 4.740 0.000 0.000 0.262 216 N C -0.070 175.458 175.510 0.030 0.000 1.202 216 N CA -0.259 52.815 53.050 0.039 0.000 0.926 216 N CB 0.891 39.403 38.487 0.042 0.000 1.078 216 N HN 0.501 nan 8.380 nan 0.000 0.454 217 K N 0.667 121.079 120.400 0.019 0.000 2.366 217 K HA -0.081 4.240 4.320 0.000 0.000 0.198 217 K C 0.491 177.099 176.600 0.013 0.000 1.044 217 K CA 0.721 57.015 56.287 0.012 0.000 0.973 217 K CB -0.155 32.348 32.500 0.005 0.000 0.767 217 K HN 0.741 nan 8.250 nan 0.000 0.475 218 D N -0.202 120.207 120.400 0.016 0.000 2.325 218 D HA 0.082 4.722 4.640 0.000 0.000 0.225 218 D C 1.280 177.591 176.300 0.017 0.000 1.096 218 D CA 0.118 54.127 54.000 0.014 0.000 0.844 218 D CB 0.118 40.925 40.800 0.013 0.000 0.925 218 D HN -0.075 nan 8.370 nan 0.000 0.513 219 A N 1.233 124.067 122.820 0.023 0.000 1.948 219 A HA -0.080 4.240 4.320 0.000 0.000 0.220 219 A C 2.419 180.013 177.584 0.017 0.000 1.177 219 A CA 2.103 54.155 52.037 0.025 0.000 0.636 219 A CB -0.890 18.132 19.000 0.037 0.000 0.815 219 A HN 0.398 nan 8.150 nan 0.000 0.449 220 A N -0.904 121.928 122.820 0.020 0.000 1.978 220 A HA 0.100 4.420 4.320 0.000 0.000 0.220 220 A C 2.138 179.733 177.584 0.018 0.000 1.170 220 A CA 1.826 53.876 52.037 0.021 0.000 0.636 220 A CB -0.974 18.039 19.000 0.022 0.000 0.810 220 A HN 0.891 nan 8.150 nan 0.000 0.448 221 G N -1.322 107.487 108.800 0.014 0.000 3.189 221 G HA2 0.432 4.392 3.960 0.000 0.000 0.225 221 G HA3 0.432 4.392 3.960 0.000 0.000 0.225 221 G C 0.266 175.171 174.900 0.009 0.000 1.159 221 G CA -0.296 44.812 45.100 0.014 0.000 0.763 221 G HN 0.347 nan 8.290 nan 0.000 0.549 222 L N 1.783 123.008 121.223 0.004 0.000 2.325 222 L HA 0.425 4.765 4.340 0.000 0.000 0.278 222 L C 0.796 177.660 176.870 -0.011 0.000 1.023 222 L CA -0.842 53.993 54.840 -0.008 0.000 0.811 222 L CB 1.893 43.947 42.059 -0.007 0.000 1.249 222 L HN 0.147 nan 8.230 nan 0.000 0.431 223 S N 1.470 117.154 115.700 -0.028 0.000 2.608 223 S HA 0.068 4.538 4.470 0.000 0.000 0.261 223 S C 1.159 175.737 174.600 -0.037 0.000 1.314 223 S CA -0.712 57.476 58.200 -0.021 0.000 0.992 223 S CB 0.617 63.741 63.200 -0.127 0.000 0.935 223 S HN 0.875 nan 8.310 nan 0.000 0.564 224 W N 0.818 122.135 121.300 0.028 0.000 2.363 224 W HA -0.158 4.502 4.660 0.000 0.000 0.296 224 W C 1.188 177.671 176.519 -0.059 0.000 1.212 224 W CA 1.162 58.502 57.345 -0.007 0.000 1.260 224 W CB -1.192 28.393 29.460 0.210 0.000 1.131 224 W HN 0.658 nan 8.180 nan 0.000 0.530 225 Q N 1.116 120.317 119.800 -0.999 0.000 2.079 225 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 225 Q C 2.463 178.184 176.000 -0.464 0.000 0.974 225 Q CA 2.425 57.508 55.803 -1.199 0.000 0.840 225 Q CB -0.710 27.125 28.738 -1.504 0.000 0.898 225 Q HN 0.446 nan 8.270 nan 0.000 0.430 226 Q N -0.354 119.269 119.800 -0.295 0.000 2.170 226 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 226 Q C 2.048 178.028 176.000 -0.033 0.000 0.976 226 Q CA 1.188 56.922 55.803 -0.116 0.000 0.858 226 Q CB -0.181 28.507 28.738 -0.084 0.000 0.907 226 Q HN 0.437 nan 8.270 nan 0.000 0.433 227 A N 0.220 123.034 122.820 -0.011 0.000 1.898 227 A HA -0.118 4.203 4.320 0.000 0.000 0.216 227 A C 2.304 179.945 177.584 0.095 0.000 1.181 227 A CA 1.122 53.194 52.037 0.059 0.000 0.620 227 A CB -0.601 18.448 19.000 0.082 0.000 0.819 227 A HN 0.203 nan 8.150 nan 0.000 0.442 228 V N 0.850 120.818 119.914 0.091 0.000 2.332 228 V HA -0.269 3.852 4.120 0.000 0.000 0.248 228 V C 2.147 178.314 176.094 0.121 0.000 1.055 228 V CA 2.319 64.691 62.300 0.120 0.000 1.038 228 V CB -0.876 31.025 31.823 0.131 0.000 0.651 228 V HN 0.494 nan 8.190 nan 0.000 0.450 229 D N -0.095 120.368 120.400 0.104 0.000 2.158 229 D HA -0.175 4.465 4.640 0.000 0.000 0.197 229 D C 2.382 178.733 176.300 0.084 0.000 0.995 229 D CA 1.226 55.286 54.000 0.100 0.000 0.846 229 D CB -0.290 40.553 40.800 0.072 0.000 0.941 229 D HN 0.419 nan 8.370 nan 0.000 0.456 230 R N 0.214 120.763 120.500 0.083 0.000 2.091 230 R HA -0.086 4.255 4.340 0.000 0.000 0.238 230 R C 2.384 178.754 176.300 0.116 0.000 1.136 230 R CA 0.759 56.913 56.100 0.089 0.000 0.959 230 R CB -0.357 29.994 30.300 0.086 0.000 0.856 230 R HN 0.119 nan 8.270 nan 0.000 0.437 231 V N 0.371 120.369 119.914 0.140 0.000 2.358 231 V HA -0.186 3.934 4.120 0.000 0.000 0.246 231 V C 2.335 178.517 176.094 0.148 0.000 1.047 231 V CA 1.448 63.851 62.300 0.171 0.000 1.035 231 V CB -0.270 31.686 31.823 0.222 0.000 0.658 231 V HN 0.116 nan 8.190 nan 0.000 0.452 232 V N -0.238 119.745 119.914 0.115 0.000 2.392 232 V HA -0.308 3.813 4.120 0.000 0.000 0.249 232 V C 2.201 178.337 176.094 0.070 0.000 1.059 232 V CA 1.997 64.346 62.300 0.081 0.000 1.051 232 V CB -0.688 31.162 31.823 0.045 0.000 0.658 232 V HN 0.615 nan 8.190 nan 0.000 0.455 233 Q N -0.572 119.274 119.800 0.076 0.000 2.360 233 Q HA 0.275 4.615 4.340 0.000 0.000 0.202 233 Q C 1.562 177.614 176.000 0.087 0.000 0.915 233 Q CA 0.553 56.396 55.803 0.065 0.000 0.943 233 Q CB 0.581 29.354 28.738 0.058 0.000 1.064 233 Q HN 0.729 nan 8.270 nan 0.000 0.511 234 G N 1.614 110.490 108.800 0.126 0.000 2.143 234 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 234 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 234 G C 0.602 175.650 174.900 0.246 0.000 0.991 234 G CA 0.508 45.732 45.100 0.207 0.000 0.689 234 G HN 0.336 nan 8.290 nan 0.000 0.522 235 K N -0.267 120.227 120.400 0.158 0.000 2.404 235 K HA 0.571 4.891 4.320 0.000 0.000 0.194 235 K C 0.950 177.595 176.600 0.074 0.000 1.023 235 K CA 0.816 57.166 56.287 0.105 0.000 1.094 235 K CB 0.655 33.199 32.500 0.075 0.000 0.841 235 K HN 0.800 nan 8.250 nan 0.000 0.523 236 A N -0.229 122.653 122.820 0.104 0.000 2.602 236 A HA 0.695 5.016 4.320 0.000 0.000 0.290 236 A C -0.304 177.313 177.584 0.054 0.000 1.114 236 A CA -0.352 51.709 52.037 0.041 0.000 0.683 236 A CB 1.213 20.269 19.000 0.092 0.000 1.281 236 A HN -0.007 nan 8.150 nan 0.000 0.416 237 A N -0.407 122.313 122.820 -0.167 0.000 1.993 237 A HA 0.687 5.007 4.320 0.000 0.000 0.207 237 A C 0.013 177.308 177.584 -0.481 0.000 1.224 237 A CA 0.831 52.626 52.037 -0.404 0.000 0.749 237 A CB -0.004 18.348 19.000 -1.080 0.000 0.884 237 A HN 0.801 nan 8.150 nan 0.000 0.467 238 F N -1.306 118.821 119.950 0.295 0.000 2.588 238 F HA 0.636 5.163 4.527 0.000 0.000 0.314 238 F C -0.357 175.661 175.800 0.363 0.000 1.069 238 F CA -1.534 56.689 58.000 0.372 0.000 0.931 238 F CB 1.478 40.734 39.000 0.427 0.000 1.260 238 F HN 0.053 nan 8.300 nan 0.000 0.465 239 N N 0.808 119.869 118.700 0.602 0.000 2.369 239 N HA 0.515 5.255 4.740 0.000 0.000 0.287 239 N C -2.044 173.750 175.510 0.475 0.000 1.067 239 N CA -0.422 52.917 53.050 0.480 0.000 0.888 239 N CB 1.432 40.169 38.487 0.418 0.000 1.616 239 N HN 0.424 nan 8.380 nan 0.000 0.482 240 I N 3.178 123.971 120.570 0.370 0.000 2.307 240 I HA 0.503 4.673 4.170 0.000 0.000 0.289 240 I C -0.268 176.020 176.117 0.285 0.000 1.021 240 I CA -0.360 61.126 61.300 0.310 0.000 1.224 240 I CB 0.218 38.404 38.000 0.310 0.000 1.376 240 I HN 0.663 nan 8.210 nan 0.000 0.470 241 M N 4.843 124.609 119.600 0.277 0.000 2.603 241 M HA 0.631 5.112 4.480 0.000 0.000 0.275 241 M C -0.437 175.790 176.300 -0.122 0.000 1.226 241 M CA -0.339 54.922 55.300 -0.065 0.000 0.870 241 M CB 1.949 34.533 32.600 -0.026 0.000 1.716 241 M HN 0.500 nan 8.290 nan 0.000 0.482 242 G N 0.821 109.085 108.800 -0.893 0.000 2.664 242 G HA2 0.314 4.274 3.960 0.000 0.000 0.242 242 G HA3 0.314 4.274 3.960 0.000 0.000 0.242 242 G C -0.062 174.019 174.900 -1.365 0.000 1.225 242 G CA 0.110 44.316 45.100 -1.489 0.000 0.849 242 G HN 0.912 nan 8.290 nan 0.000 0.581 243 D N -1.446 118.545 120.400 -0.682 0.000 2.336 243 D HA -0.085 4.555 4.640 0.000 0.000 0.229 243 D C 1.638 177.795 176.300 -0.238 0.000 1.061 243 D CA 0.188 54.047 54.000 -0.235 0.000 0.875 243 D CB -0.479 40.370 40.800 0.081 0.000 0.904 243 D HN 0.726 nan 8.370 nan 0.000 0.525 244 W N 0.592 121.740 121.300 -0.252 0.000 2.387 244 W HA 0.082 4.742 4.660 0.000 0.000 0.272 244 W C 1.975 178.319 176.519 -0.292 0.000 1.224 244 W CA 0.757 57.936 57.345 -0.277 0.000 1.210 244 W CB -0.798 28.315 29.460 -0.579 0.000 1.125 244 W HN 0.049 nan 8.180 nan 0.000 0.572 245 A N 1.592 124.017 122.820 -0.658 0.000 1.930 245 A HA 0.063 4.383 4.320 0.000 0.000 0.217 245 A C 2.305 179.433 177.584 -0.760 0.000 1.175 245 A CA 2.422 54.114 52.037 -0.576 0.000 0.627 245 A CB -1.206 17.101 19.000 -1.156 0.000 0.815 245 A HN 0.413 nan 8.150 nan 0.000 0.443 246 A N -0.355 121.866 122.820 -0.998 0.000 1.902 246 A HA 0.131 4.451 4.320 0.000 0.000 0.217 246 A C 2.413 179.836 177.584 -0.269 0.000 1.181 246 A CA 1.880 53.477 52.037 -0.733 0.000 0.623 246 A CB -1.388 17.197 19.000 -0.691 0.000 0.818 246 A HN 0.707 nan 8.150 nan 0.000 0.443 247 G N -1.532 107.215 108.800 -0.089 0.000 2.440 247 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 247 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 247 G C 1.555 176.508 174.900 0.088 0.000 1.154 247 G CA 1.348 46.480 45.100 0.053 0.000 0.767 247 G HN 0.582 nan 8.290 nan 0.000 0.552 248 Y N 1.002 121.312 120.300 0.016 0.000 2.145 248 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 248 Y C 2.834 178.674 175.900 -0.100 0.000 1.145 248 Y CA 1.848 59.963 58.100 0.024 0.000 1.148 248 Y CB -0.261 38.281 38.460 0.137 0.000 0.981 248 Y HN 0.160 nan 8.280 nan 0.000 0.507 249 M N -0.470 118.927 119.600 -0.338 0.000 2.296 249 M HA -0.147 4.333 4.480 0.000 0.000 0.265 249 M C 1.968 178.119 176.300 -0.249 0.000 1.064 249 M CA 2.052 57.048 55.300 -0.507 0.000 1.109 249 M CB -0.366 31.715 32.600 -0.865 0.000 1.396 249 M HN 0.527 nan 8.290 nan 0.000 0.430 250 T N -3.710 110.780 114.554 -0.107 0.000 2.904 250 T HA 0.014 4.364 4.350 0.000 0.000 0.243 250 T C 1.744 176.436 174.700 -0.012 0.000 1.024 250 T CA 1.300 63.422 62.100 0.036 0.000 1.158 250 T CB -0.708 68.237 68.868 0.129 0.000 0.867 250 T HN 0.141 nan 8.240 nan 0.000 0.429 251 T N 1.870 116.416 114.554 -0.014 0.000 2.746 251 T HA -0.038 4.312 4.350 0.000 0.000 0.267 251 T C 2.092 176.770 174.700 -0.036 0.000 1.039 251 T CA 1.907 64.002 62.100 -0.008 0.000 1.142 251 T CB -0.670 68.209 68.868 0.018 0.000 0.866 251 T HN 0.491 nan 8.240 nan 0.000 0.444 252 T N 1.432 115.931 114.554 -0.092 0.000 2.925 252 T HA 0.277 4.627 4.350 0.000 0.000 0.245 252 T C 1.760 176.335 174.700 -0.208 0.000 1.025 252 T CA 0.382 62.403 62.100 -0.132 0.000 1.149 252 T CB -0.100 68.697 68.868 -0.119 0.000 0.866 252 T HN 0.190 nan 8.240 nan 0.000 0.437 253 L N 0.730 121.751 121.223 -0.336 0.000 2.558 253 L HA 0.194 4.534 4.340 0.000 0.000 0.225 253 L C 0.363 177.159 176.870 -0.125 0.000 1.128 253 L CA 0.091 54.769 54.840 -0.270 0.000 0.868 253 L CB -0.170 41.654 42.059 -0.392 0.000 1.006 253 L HN 0.135 nan 8.230 nan 0.000 0.454 254 K N 0.155 120.507 120.400 -0.080 0.000 3.088 254 K HA -0.175 4.145 4.320 0.000 0.000 0.273 254 K C -0.186 176.433 176.600 0.032 0.000 1.111 254 K CA 0.786 57.065 56.287 -0.013 0.000 0.803 254 K CB -2.549 29.942 32.500 -0.015 0.000 1.226 254 K HN 0.355 nan 8.250 nan 0.000 0.485 255 L N 0.592 121.857 121.223 0.071 0.000 2.371 255 L HA 0.232 4.572 4.340 0.000 0.000 0.272 255 L C 0.981 178.003 176.870 0.253 0.000 1.124 255 L CA -0.500 54.448 54.840 0.179 0.000 0.816 255 L CB 0.630 42.856 42.059 0.279 0.000 1.129 255 L HN 0.022 nan 8.230 nan 0.000 0.448 256 K N 4.227 124.717 120.400 0.151 0.000 2.312 256 K HA 0.277 4.597 4.320 0.000 0.000 0.287 256 K C -2.375 174.168 176.600 -0.095 0.000 1.062 256 K CA -1.550 54.776 56.287 0.065 0.000 0.934 256 K CB 0.914 33.428 32.500 0.023 0.000 1.027 256 K HN 0.159 nan 8.250 nan 0.000 0.478 257 P HA 0.034 nan 4.420 nan 0.000 0.267 257 P C 0.409 177.593 177.300 -0.194 0.000 1.205 257 P CA 0.615 63.481 63.100 -0.390 0.000 0.765 257 P CB 1.023 32.776 31.700 0.087 0.000 0.828 258 G N 2.524 111.111 108.800 -0.355 0.000 2.358 258 G HA2 -0.303 3.657 3.960 0.000 0.000 0.224 258 G HA3 -0.303 3.657 3.960 0.000 0.000 0.224 258 G C 0.993 175.741 174.900 -0.253 0.000 1.073 258 G CA 0.678 45.579 45.100 -0.332 0.000 0.635 258 G HN 0.608 nan 8.290 nan 0.000 0.509 259 T N -2.868 111.575 114.554 -0.184 0.000 3.087 259 T HA 0.240 4.590 4.350 0.000 0.000 0.237 259 T C 1.525 176.188 174.700 -0.062 0.000 0.990 259 T CA 1.473 63.512 62.100 -0.101 0.000 1.160 259 T CB 0.106 68.939 68.868 -0.058 0.000 0.923 259 T HN 0.043 nan 8.240 nan 0.000 0.442 260 D N 1.298 121.675 120.400 -0.038 0.000 2.323 260 D HA 0.257 4.897 4.640 0.000 0.000 0.209 260 D C 0.255 176.685 176.300 0.217 0.000 0.973 260 D CA 0.498 54.546 54.000 0.081 0.000 0.874 260 D CB 0.091 40.974 40.800 0.139 0.000 0.930 260 D HN 0.640 nan 8.370 nan 0.000 0.521 261 F N -1.523 118.462 119.950 0.058 0.000 2.713 261 F HA 0.718 5.245 4.527 0.000 0.000 0.311 261 F C -1.536 174.275 175.800 0.019 0.000 1.141 261 F CA -1.534 56.501 58.000 0.059 0.000 0.939 261 F CB 0.964 40.049 39.000 0.140 0.000 1.325 261 F HN -0.185 nan 8.300 nan 0.000 0.453 262 A N 0.538 123.336 122.820 -0.035 0.000 2.567 262 A HA 0.920 5.240 4.320 0.000 0.000 0.289 262 A C -2.350 175.104 177.584 -0.216 0.000 1.177 262 A CA -0.477 51.285 52.037 -0.458 0.000 0.694 262 A CB 1.244 19.736 19.000 -0.846 0.000 1.292 262 A HN 1.509 nan 8.150 nan 0.000 0.425 263 W N -2.139 119.027 121.300 -0.223 0.000 3.167 263 W HA 0.853 5.514 4.660 0.000 0.000 0.324 263 W C -0.552 175.974 176.519 0.012 0.000 1.230 263 W CA -0.455 56.778 57.345 -0.188 0.000 1.184 263 W CB 1.200 30.498 29.460 -0.269 0.000 1.414 263 W HN 1.389 nan 8.180 nan 0.000 0.551 264 A N 1.829 124.745 122.820 0.159 0.000 2.594 264 A HA 0.911 5.231 4.320 0.000 0.000 0.291 264 A C -2.970 174.600 177.584 -0.023 0.000 1.105 264 A CA -1.956 50.137 52.037 0.094 0.000 0.694 264 A CB 1.079 20.123 19.000 0.074 0.000 1.291 264 A HN 0.415 nan 8.150 nan 0.000 0.410 265 P HA 0.192 nan 4.420 nan 0.000 0.268 265 P C -0.121 177.071 177.300 -0.180 0.000 1.208 265 P CA 0.183 63.214 63.100 -0.115 0.000 0.777 265 P CB 0.451 32.095 31.700 -0.095 0.000 0.875 266 S N 3.773 119.358 115.700 -0.192 0.000 2.558 266 S HA 0.049 4.519 4.470 0.000 0.000 0.291 266 S C -2.065 172.288 174.600 -0.412 0.000 1.306 266 S CA -0.463 57.589 58.200 -0.248 0.000 1.056 266 S CB -0.967 62.174 63.200 -0.099 0.000 0.836 266 S HN 0.381 nan 8.310 nan 0.000 0.504 267 P HA 0.075 nan 4.420 nan 0.000 0.261 267 P C 0.949 177.797 177.300 -0.754 0.000 1.173 267 P CA 1.262 63.792 63.100 -0.951 0.000 0.760 267 P CB 0.020 30.694 31.700 -1.710 0.000 0.783 268 G N 2.372 110.921 108.800 -0.418 0.000 2.159 268 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 268 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 268 G C 0.611 175.433 174.900 -0.130 0.000 0.977 268 G CA 0.609 45.582 45.100 -0.211 0.000 0.652 268 G HN 0.712 nan 8.290 nan 0.000 0.531 269 T N -2.540 111.922 114.554 -0.153 0.000 3.091 269 T HA 0.472 4.822 4.350 0.000 0.000 0.277 269 T C 0.603 175.251 174.700 -0.087 0.000 0.996 269 T CA 0.419 62.451 62.100 -0.112 0.000 0.897 269 T CB 0.534 69.324 68.868 -0.129 0.000 1.109 269 T HN 0.267 nan 8.240 nan 0.000 0.534 270 Q N 1.346 121.093 119.800 -0.089 0.000 2.283 270 Q HA 0.453 4.793 4.340 0.000 0.000 0.301 270 Q C 1.510 177.496 176.000 -0.023 0.000 1.063 270 Q CA 1.945 57.715 55.803 -0.054 0.000 0.952 270 Q CB -0.052 28.651 28.738 -0.058 0.000 1.166 270 Q HN 0.643 nan 8.270 nan 0.000 0.381 271 G N 0.736 109.539 108.800 0.006 0.000 2.195 271 G HA2 -0.221 3.740 3.960 0.000 0.000 0.246 271 G HA3 -0.221 3.740 3.960 0.000 0.000 0.246 271 G C -0.212 174.715 174.900 0.045 0.000 0.984 271 G CA -0.050 45.065 45.100 0.024 0.000 0.633 271 G HN 0.517 nan 8.290 nan 0.000 0.525 272 V N 0.585 120.524 119.914 0.041 0.000 2.495 272 V HA 0.683 4.803 4.120 0.000 0.000 0.298 272 V C -0.501 175.668 176.094 0.124 0.000 1.031 272 V CA -0.803 61.539 62.300 0.071 0.000 0.871 272 V CB 1.913 33.742 31.823 0.011 0.000 0.988 272 V HN 0.347 nan 8.190 nan 0.000 0.432 273 F N 5.628 125.604 119.950 0.044 0.000 2.332 273 F HA 0.575 5.103 4.527 0.000 0.000 0.368 273 F C 0.177 176.041 175.800 0.107 0.000 1.110 273 F CA -0.650 57.411 58.000 0.103 0.000 1.087 273 F CB 1.216 40.339 39.000 0.205 0.000 1.235 273 F HN 0.523 nan 8.300 nan 0.000 0.470 274 M N 9.345 129.032 119.600 0.146 0.000 2.094 274 M HA 0.307 4.787 4.480 0.000 0.000 0.348 274 M C -0.917 175.527 176.300 0.241 0.000 1.267 274 M CA -0.772 54.607 55.300 0.132 0.000 1.125 274 M CB 0.457 33.002 32.600 -0.093 0.000 1.527 274 M HN 0.733 nan 8.290 nan 0.000 0.447 275 M N 5.747 125.604 119.600 0.427 0.000 2.471 275 M HA 0.843 5.323 4.480 0.000 0.000 0.309 275 M C -1.399 175.070 176.300 0.282 0.000 1.186 275 M CA -0.453 55.120 55.300 0.456 0.000 1.008 275 M CB 1.242 34.158 32.600 0.526 0.000 1.551 275 M HN 0.633 nan 8.290 nan 0.000 0.477 276 L N -1.518 119.860 121.223 0.257 0.000 2.491 276 L HA 0.985 5.325 4.340 0.000 0.000 0.254 276 L C -0.765 176.232 176.870 0.211 0.000 1.048 276 L CA -0.754 54.212 54.840 0.210 0.000 0.855 276 L CB 1.890 44.067 42.059 0.196 0.000 1.466 276 L HN 0.899 nan 8.230 nan 0.000 0.409 277 S N -0.320 115.513 115.700 0.222 0.000 2.614 277 S HA 0.484 4.954 4.470 0.000 0.000 0.275 277 S C -1.627 173.120 174.600 0.244 0.000 1.161 277 S CA -0.660 57.650 58.200 0.183 0.000 0.969 277 S CB 1.247 64.495 63.200 0.080 0.000 1.059 277 S HN 0.753 nan 8.310 nan 0.000 0.482 278 D N 3.058 123.591 120.400 0.222 0.000 2.304 278 D HA 0.476 5.116 4.640 0.000 0.000 0.250 278 D C 0.122 176.421 176.300 -0.002 0.000 1.107 278 D CA 0.345 54.404 54.000 0.098 0.000 0.885 278 D CB 1.609 42.551 40.800 0.237 0.000 1.192 278 D HN 0.608 nan 8.370 nan 0.000 0.436 279 S N 0.835 116.430 115.700 -0.175 0.000 2.618 279 S HA 0.753 5.223 4.470 0.000 0.000 0.277 279 S C -1.145 173.224 174.600 -0.385 0.000 1.138 279 S CA -0.894 57.224 58.200 -0.136 0.000 0.844 279 S CB 1.329 64.503 63.200 -0.042 0.000 1.127 279 S HN 0.249 nan 8.310 nan 0.000 0.474 280 F N -0.019 119.932 119.950 0.002 0.000 2.556 280 F HA 0.792 5.320 4.527 0.000 0.000 0.314 280 F C 0.840 176.625 175.800 -0.024 0.000 1.106 280 F CA -0.124 57.871 58.000 -0.008 0.000 0.911 280 F CB 2.524 41.627 39.000 0.172 0.000 1.190 280 F HN 1.067 nan 8.300 nan 0.000 0.448 281 G N 1.033 109.839 108.800 0.010 0.000 3.209 281 G HA2 0.630 4.590 3.960 0.000 0.000 0.236 281 G HA3 0.630 4.590 3.960 0.000 0.000 0.236 281 G C -2.165 172.748 174.900 0.021 0.000 1.329 281 G CA -0.766 44.351 45.100 0.029 0.000 1.015 281 G HN 0.482 nan 8.290 nan 0.000 0.571 282 L N 1.718 122.978 121.223 0.062 0.000 2.401 282 L HA 0.498 4.838 4.340 0.000 0.000 0.263 282 L C -2.312 174.606 176.870 0.079 0.000 1.004 282 L CA -2.373 52.514 54.840 0.079 0.000 0.881 282 L CB 1.487 43.617 42.059 0.117 0.000 1.219 282 L HN 0.150 nan 8.230 nan 0.000 0.441 283 P HA 0.079 nan 4.420 nan 0.000 0.268 283 P C -0.766 176.572 177.300 0.064 0.000 1.204 283 P CA -0.069 63.079 63.100 0.080 0.000 0.768 283 P CB 0.410 32.164 31.700 0.090 0.000 0.842 284 K N 1.666 122.108 120.400 0.070 0.000 2.485 284 K HA 0.235 4.555 4.320 0.000 0.000 0.277 284 K C 1.359 177.970 176.600 0.018 0.000 0.990 284 K CA 1.019 57.339 56.287 0.054 0.000 0.994 284 K CB -0.425 32.113 32.500 0.063 0.000 0.906 284 K HN 0.835 nan 8.250 nan 0.000 0.488 285 G N 1.002 109.812 108.800 0.017 0.000 2.176 285 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 285 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 285 G C 0.257 175.154 174.900 -0.006 0.000 0.979 285 G CA 0.001 45.101 45.100 0.000 0.000 0.641 285 G HN 0.890 nan 8.290 nan 0.000 0.530 286 A N 0.161 122.983 122.820 0.004 0.000 2.567 286 A HA 0.461 4.781 4.320 0.000 0.000 0.240 286 A C 1.418 179.002 177.584 0.000 0.000 1.053 286 A CA 1.537 53.575 52.037 0.002 0.000 0.755 286 A CB 0.154 19.163 19.000 0.015 0.000 0.978 286 A HN 0.519 nan 8.150 nan 0.000 0.507 287 K N 1.374 121.770 120.400 -0.007 0.000 2.148 287 K HA -0.073 4.247 4.320 0.000 0.000 0.204 287 K C -0.041 176.559 176.600 -0.001 0.000 1.050 287 K CA 1.224 57.508 56.287 -0.005 0.000 0.942 287 K CB 0.007 32.501 32.500 -0.009 0.000 0.724 287 K HN 0.728 nan 8.250 nan 0.000 0.446 288 N N 1.036 119.734 118.700 -0.003 0.000 2.990 288 N HA 0.072 4.812 4.740 0.000 0.000 0.288 288 N C 0.196 175.710 175.510 0.006 0.000 1.624 288 N CA -0.026 53.023 53.050 -0.000 0.000 0.961 288 N CB 1.248 39.730 38.487 -0.008 0.000 1.259 288 N HN 0.124 nan 8.380 nan 0.000 0.489 289 R N 0.953 121.461 120.500 0.013 0.000 2.073 289 R HA -0.150 4.191 4.340 0.000 0.000 0.234 289 R C 1.911 178.227 176.300 0.026 0.000 1.134 289 R CA 1.592 57.706 56.100 0.024 0.000 0.952 289 R CB 0.224 30.539 30.300 0.025 0.000 0.850 289 R HN 0.361 nan 8.270 nan 0.000 0.433 290 Q N -0.003 119.806 119.800 0.016 0.000 2.084 290 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 290 Q C 1.529 177.527 176.000 -0.003 0.000 0.978 290 Q CA 1.820 57.626 55.803 0.005 0.000 0.844 290 Q CB 0.050 28.787 28.738 -0.002 0.000 0.898 290 Q HN 0.385 nan 8.270 nan 0.000 0.426 291 N N 0.337 119.042 118.700 0.008 0.000 2.166 291 N HA -0.132 4.608 4.740 0.000 0.000 0.186 291 N C 1.555 177.118 175.510 0.089 0.000 1.019 291 N CA 1.278 54.355 53.050 0.045 0.000 0.856 291 N CB -0.466 38.061 38.487 0.067 0.000 0.993 291 N HN 0.344 nan 8.380 nan 0.000 0.426 292 A N 1.368 124.219 122.820 0.051 0.000 1.883 292 A HA -0.085 4.235 4.320 0.000 0.000 0.217 292 A C 2.329 180.009 177.584 0.161 0.000 1.186 292 A CA 1.012 53.100 52.037 0.085 0.000 0.624 292 A CB -0.746 18.287 19.000 0.055 0.000 0.822 292 A HN 0.217 nan 8.150 nan 0.000 0.444 293 I N 0.117 120.752 120.570 0.108 0.000 2.286 293 I HA -0.268 3.902 4.170 0.000 0.000 0.248 293 I C 2.026 178.214 176.117 0.119 0.000 1.115 293 I CA 1.184 62.549 61.300 0.108 0.000 1.392 293 I CB -0.438 37.597 38.000 0.060 0.000 1.065 293 I HN 0.300 nan 8.210 nan 0.000 0.418 294 N N 0.219 118.967 118.700 0.081 0.000 2.244 294 N HA -0.224 4.517 4.740 0.000 0.000 0.183 294 N C 1.497 177.189 175.510 0.303 0.000 1.016 294 N CA 1.066 54.148 53.050 0.053 0.000 0.866 294 N CB -0.400 37.838 38.487 -0.415 0.000 0.980 294 N HN 0.561 nan 8.380 nan 0.000 0.430 295 W N 2.005 123.415 121.300 0.183 0.000 2.355 295 W HA -0.116 4.545 4.660 0.000 0.000 0.309 295 W C 1.484 178.042 176.519 0.064 0.000 1.206 295 W CA 0.795 58.184 57.345 0.074 0.000 1.284 295 W CB -0.343 28.977 29.460 -0.233 0.000 1.145 295 W HN 0.026 nan 8.180 nan 0.000 0.502 296 L N 0.643 121.934 121.223 0.113 0.000 2.042 296 L HA -0.252 4.088 4.340 0.000 0.000 0.210 296 L C 2.796 179.781 176.870 0.192 0.000 1.076 296 L CA 1.643 56.537 54.840 0.090 0.000 0.749 296 L CB -0.920 41.285 42.059 0.243 0.000 0.893 296 L HN -0.043 nan 8.230 nan 0.000 0.432 297 R N -0.404 120.243 120.500 0.244 0.000 2.096 297 R HA -0.189 4.151 4.340 0.000 0.000 0.235 297 R C 2.200 178.643 176.300 0.238 0.000 1.127 297 R CA 1.201 57.494 56.100 0.322 0.000 0.968 297 R CB -0.466 29.930 30.300 0.161 0.000 0.861 297 R HN 0.184 nan 8.270 nan 0.000 0.440 298 L N 0.566 121.840 121.223 0.084 0.000 2.027 298 L HA -0.117 4.223 4.340 0.000 0.000 0.206 298 L C 2.083 178.841 176.870 -0.187 0.000 1.074 298 L CA 1.553 56.376 54.840 -0.028 0.000 0.745 298 L CB -0.452 41.592 42.059 -0.026 0.000 0.898 298 L HN -0.095 nan 8.230 nan 0.000 0.433 299 V N 0.118 119.788 119.914 -0.407 0.000 2.392 299 V HA -0.225 3.895 4.120 0.000 0.000 0.249 299 V C 2.323 178.263 176.094 -0.256 0.000 1.059 299 V CA 1.855 63.900 62.300 -0.425 0.000 1.051 299 V CB -1.208 30.275 31.823 -0.566 0.000 0.658 299 V HN 0.664 nan 8.190 nan 0.000 0.455 300 G N -0.500 108.125 108.800 -0.293 0.000 2.985 300 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 300 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 300 G C 0.664 175.359 174.900 -0.342 0.000 1.165 300 G CA 0.656 45.390 45.100 -0.610 0.000 0.776 300 G HN 0.615 nan 8.290 nan 0.000 0.541 301 S N -0.711 114.954 115.700 -0.059 0.000 2.610 301 S HA 0.335 4.805 4.470 0.000 0.000 0.273 301 S C 1.172 175.753 174.600 -0.032 0.000 1.274 301 S CA -0.440 57.776 58.200 0.027 0.000 1.023 301 S CB 2.322 65.568 63.200 0.077 0.000 0.962 301 S HN 0.169 nan 8.310 nan 0.000 0.523 302 K N 0.978 121.366 120.400 -0.020 0.000 2.097 302 K HA -0.186 4.134 4.320 0.000 0.000 0.206 302 K C 2.025 178.621 176.600 -0.006 0.000 1.049 302 K CA 1.704 57.980 56.287 -0.018 0.000 0.933 302 K CB -0.288 32.204 32.500 -0.013 0.000 0.717 302 K HN 0.861 nan 8.250 nan 0.000 0.442 303 E N -0.507 119.690 120.200 -0.006 0.000 2.058 303 E HA -0.174 4.177 4.350 0.000 0.000 0.194 303 E C 1.910 178.497 176.600 -0.023 0.000 0.997 303 E CA 1.496 57.889 56.400 -0.012 0.000 0.801 303 E CB -0.293 29.401 29.700 -0.010 0.000 0.746 303 E HN 0.499 nan 8.360 nan 0.000 0.450 304 G N 0.434 109.213 108.800 -0.034 0.000 2.433 304 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 304 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 304 G C 1.479 176.345 174.900 -0.056 0.000 1.186 304 G CA 0.876 45.939 45.100 -0.063 0.000 0.779 304 G HN 0.301 nan 8.290 nan 0.000 0.543 305 Q N -0.091 119.686 119.800 -0.039 0.000 2.119 305 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 305 Q C 1.762 177.782 176.000 0.033 0.000 0.972 305 Q CA 1.202 57.001 55.803 -0.007 0.000 0.847 305 Q CB -0.001 28.743 28.738 0.010 0.000 0.903 305 Q HN 0.321 nan 8.270 nan 0.000 0.433 306 D N -0.636 119.781 120.400 0.028 0.000 2.355 306 D HA -0.013 4.627 4.640 0.000 0.000 0.218 306 D C 1.330 177.572 176.300 -0.097 0.000 1.004 306 D CA 0.625 54.631 54.000 0.011 0.000 0.880 306 D CB 0.247 41.077 40.800 0.050 0.000 0.911 306 D HN 0.129 nan 8.370 nan 0.000 0.528 307 T N -0.611 113.901 114.554 -0.069 0.000 2.814 307 T HA -0.087 4.264 4.350 0.000 0.000 0.254 307 T C 2.141 176.787 174.700 -0.091 0.000 1.037 307 T CA 1.461 63.514 62.100 -0.078 0.000 1.143 307 T CB -0.051 68.789 68.868 -0.046 0.000 0.866 307 T HN 0.199 nan 8.240 nan 0.000 0.431 308 S N 2.004 117.660 115.700 -0.074 0.000 2.406 308 S HA 0.006 4.477 4.470 0.000 0.000 0.224 308 S C 1.924 176.469 174.600 -0.092 0.000 1.030 308 S CA 0.382 58.534 58.200 -0.081 0.000 0.958 308 S CB -0.450 62.703 63.200 -0.079 0.000 0.811 308 S HN 0.277 nan 8.310 nan 0.000 0.489 309 N N 3.046 121.711 118.700 -0.059 0.000 2.188 309 N HA 0.040 4.780 4.740 0.000 0.000 0.184 309 N C -1.050 174.461 175.510 0.002 0.000 1.018 309 N CA 1.249 54.302 53.050 0.005 0.000 0.858 309 N CB -1.594 36.982 38.487 0.148 0.000 0.989 309 N HN 0.368 nan 8.380 nan 0.000 0.426 310 P HA -0.084 nan 4.420 nan 0.000 0.217 310 P C 1.484 178.740 177.300 -0.073 0.000 1.148 310 P CA 0.900 63.844 63.100 -0.260 0.000 0.828 310 P CB -0.002 31.432 31.700 -0.444 0.000 0.783 311 L N -1.470 119.712 121.223 -0.068 0.000 2.240 311 L HA -0.039 4.301 4.340 0.000 0.000 0.211 311 L C 2.333 179.205 176.870 0.002 0.000 1.106 311 L CA 1.070 55.892 54.840 -0.029 0.000 0.793 311 L CB -0.460 41.573 42.059 -0.044 0.000 0.927 311 L HN -0.124 nan 8.230 nan 0.000 0.446 312 K N 0.167 120.563 120.400 -0.006 0.000 2.211 312 K HA 0.069 4.389 4.320 0.000 0.000 0.201 312 K C 1.368 178.056 176.600 0.147 0.000 1.052 312 K CA 1.139 57.438 56.287 0.020 0.000 0.973 312 K CB 0.192 32.642 32.500 -0.083 0.000 0.766 312 K HN 0.184 nan 8.250 nan 0.000 0.466 313 G N -0.299 108.586 108.800 0.141 0.000 2.213 313 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 313 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 313 G C 0.154 175.196 174.900 0.236 0.000 0.991 313 G CA 0.449 45.666 45.100 0.195 0.000 0.629 313 G HN 0.530 nan 8.290 nan 0.000 0.517 314 S N 0.730 116.443 115.700 0.021 0.000 2.624 314 S HA 0.734 5.204 4.470 0.000 0.000 0.263 314 S C 0.716 175.299 174.600 -0.028 0.000 1.287 314 S CA -0.200 57.851 58.200 -0.248 0.000 0.990 314 S CB 1.688 64.405 63.200 -0.804 0.000 0.950 314 S HN 1.399 nan 8.310 nan 0.000 0.561 315 I N -1.538 118.956 120.570 -0.126 0.000 2.783 315 I HA 0.792 4.963 4.170 0.000 0.000 0.312 315 I C 0.298 176.302 176.117 -0.187 0.000 0.988 315 I CA -1.519 59.649 61.300 -0.220 0.000 1.182 315 I CB 0.943 38.735 38.000 -0.348 0.000 1.368 315 I HN 0.753 nan 8.210 nan 0.000 0.511 316 A N 2.683 125.405 122.820 -0.163 0.000 2.425 316 A HA 0.529 4.849 4.320 0.000 0.000 0.242 316 A C 1.150 178.677 177.584 -0.096 0.000 1.077 316 A CA 0.254 52.254 52.037 -0.060 0.000 0.781 316 A CB 0.497 19.503 19.000 0.010 0.000 1.020 316 A HN 1.087 nan 8.150 nan 0.000 0.494 317 A N 1.979 124.801 122.820 0.003 0.000 1.970 317 A HA 0.068 4.388 4.320 0.000 0.000 0.216 317 A C 1.368 179.120 177.584 0.279 0.000 1.170 317 A CA 0.458 52.563 52.037 0.114 0.000 0.645 317 A CB -0.179 18.899 19.000 0.131 0.000 0.816 317 A HN 0.801 nan 8.150 nan 0.000 0.447 318 R N -0.064 120.524 120.500 0.147 0.000 2.537 318 R HA 0.229 4.569 4.340 0.000 0.000 0.280 318 R C 0.514 176.795 176.300 -0.032 0.000 1.058 318 R CA -0.252 55.795 56.100 -0.087 0.000 1.057 318 R CB 0.363 30.552 30.300 -0.185 0.000 0.973 318 R HN 0.379 nan 8.270 nan 0.000 0.438 319 L N 1.845 123.032 121.223 -0.061 0.000 2.201 319 L HA -0.173 4.167 4.340 0.000 0.000 0.212 319 L C 1.369 178.224 176.870 -0.024 0.000 1.105 319 L CA 1.100 55.936 54.840 -0.006 0.000 0.775 319 L CB -0.303 41.750 42.059 -0.011 0.000 0.913 319 L HN 0.706 nan 8.230 nan 0.000 0.440 320 D N -1.627 118.741 120.400 -0.053 0.000 2.336 320 D HA -0.026 4.614 4.640 0.000 0.000 0.228 320 D C 0.829 177.120 176.300 -0.015 0.000 1.120 320 D CA -0.111 53.869 54.000 -0.033 0.000 0.839 320 D CB -0.101 40.674 40.800 -0.041 0.000 0.932 320 D HN -0.047 nan 8.370 nan 0.000 0.509 321 S N 0.400 116.092 115.700 -0.013 0.000 2.558 321 S HA -0.041 4.429 4.470 0.000 0.000 0.291 321 S C -0.103 174.522 174.600 0.041 0.000 1.306 321 S CA -0.363 57.848 58.200 0.020 0.000 1.056 321 S CB 0.386 63.573 63.200 -0.022 0.000 0.836 321 S HN 0.240 nan 8.310 nan 0.000 0.504 322 D N 4.858 125.321 120.400 0.105 0.000 2.365 322 D HA 0.299 4.940 4.640 0.000 0.000 0.237 322 D C -1.287 175.130 176.300 0.196 0.000 1.190 322 D CA -2.280 51.786 54.000 0.110 0.000 0.867 322 D CB 1.366 42.219 40.800 0.089 0.000 1.050 322 D HN 0.299 nan 8.370 nan 0.000 0.491 323 P HA -0.140 nan 4.420 nan 0.000 0.225 323 P C 1.170 178.600 177.300 0.216 0.000 1.148 323 P CA 0.634 63.817 63.100 0.139 0.000 0.779 323 P CB 0.082 31.804 31.700 0.036 0.000 0.780 324 S N -0.349 115.438 115.700 0.145 0.000 2.474 324 S HA -0.065 4.405 4.470 0.000 0.000 0.235 324 S C 1.667 176.317 174.600 0.083 0.000 0.997 324 S CA 0.653 58.912 58.200 0.099 0.000 0.949 324 S CB -0.738 62.496 63.200 0.057 0.000 0.766 324 S HN 0.031 nan 8.310 nan 0.000 0.517 325 K N 0.459 120.916 120.400 0.095 0.000 2.487 325 K HA 0.212 4.532 4.320 0.000 0.000 0.192 325 K C -0.598 175.827 176.600 -0.292 0.000 1.027 325 K CA 0.213 56.437 56.287 -0.105 0.000 1.054 325 K CB -0.250 32.131 32.500 -0.198 0.000 0.824 325 K HN 0.567 nan 8.250 nan 0.000 0.510 326 Y N 1.397 121.702 120.300 0.008 0.000 2.446 326 Y HA 0.116 4.666 4.550 0.000 0.000 0.338 326 Y C 0.906 176.822 175.900 0.027 0.000 1.055 326 Y CA -1.637 56.471 58.100 0.013 0.000 1.101 326 Y CB 0.941 39.400 38.460 -0.003 0.000 1.221 326 Y HN 0.043 nan 8.280 nan 0.000 0.460 327 N N 0.751 119.549 118.700 0.164 0.000 2.322 327 N HA 0.210 4.950 4.740 0.000 0.000 0.270 327 N C 0.947 176.546 175.510 0.148 0.000 1.286 327 N CA 0.120 53.253 53.050 0.138 0.000 0.948 327 N CB 0.143 38.713 38.487 0.138 0.000 1.164 327 N HN 0.686 nan 8.380 nan 0.000 0.551 328 A N -1.170 121.747 122.820 0.162 0.000 1.940 328 A HA -0.189 4.132 4.320 0.000 0.000 0.219 328 A C 2.017 179.699 177.584 0.164 0.000 1.176 328 A CA 1.448 53.607 52.037 0.205 0.000 0.631 328 A CB -1.380 17.789 19.000 0.281 0.000 0.814 328 A HN 0.741 nan 8.150 nan 0.000 0.446 329 Y N 0.583 120.846 120.300 -0.061 0.000 2.109 329 Y HA 0.000 4.550 4.550 0.000 0.000 0.285 329 Y C 2.507 178.280 175.900 -0.212 0.000 1.131 329 Y CA 1.567 59.347 58.100 -0.534 0.000 1.121 329 Y CB -0.967 37.143 38.460 -0.583 0.000 0.987 329 Y HN 0.212 nan 8.280 nan 0.000 0.495 330 G N -0.237 108.468 108.800 -0.158 0.000 2.469 330 G HA2 -0.312 3.649 3.960 0.000 0.000 0.219 330 G HA3 -0.312 3.649 3.960 0.000 0.000 0.219 330 G C 1.468 176.238 174.900 -0.217 0.000 1.150 330 G CA 1.152 46.188 45.100 -0.106 0.000 0.763 330 G HN 0.544 nan 8.290 nan 0.000 0.561 331 Q N -0.071 119.677 119.800 -0.088 0.000 2.119 331 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 331 Q C 2.844 178.793 176.000 -0.086 0.000 0.972 331 Q CA 1.244 57.012 55.803 -0.059 0.000 0.847 331 Q CB -0.208 28.549 28.738 0.031 0.000 0.903 331 Q HN 0.504 nan 8.270 nan 0.000 0.433 332 S N 0.342 115.964 115.700 -0.130 0.000 2.356 332 S HA -0.178 4.293 4.470 0.000 0.000 0.223 332 S C 2.008 176.514 174.600 -0.156 0.000 1.032 332 S CA 1.175 59.328 58.200 -0.079 0.000 1.005 332 S CB -0.188 63.037 63.200 0.043 0.000 0.867 332 S HN 0.462 nan 8.310 nan 0.000 0.449 333 A N 1.321 123.887 122.820 -0.422 0.000 1.902 333 A HA -0.019 4.301 4.320 0.000 0.000 0.217 333 A C 2.253 179.884 177.584 0.078 0.000 1.181 333 A CA 1.655 53.583 52.037 -0.181 0.000 0.623 333 A CB -0.672 18.132 19.000 -0.326 0.000 0.818 333 A HN 0.634 nan 8.150 nan 0.000 0.443 334 M N -1.049 118.517 119.600 -0.056 0.000 2.108 334 M HA -0.185 4.295 4.480 0.000 0.000 0.261 334 M C 2.396 178.744 176.300 0.080 0.000 1.066 334 M CA 1.593 56.892 55.300 -0.001 0.000 1.107 334 M CB -0.343 32.188 32.600 -0.115 0.000 1.356 334 M HN 0.359 nan 8.290 nan 0.000 0.406 335 R N 0.202 120.731 120.500 0.049 0.000 2.073 335 R HA -0.136 4.204 4.340 0.000 0.000 0.234 335 R C 1.691 178.048 176.300 0.096 0.000 1.134 335 R CA 1.460 57.594 56.100 0.057 0.000 0.952 335 R CB -0.480 29.849 30.300 0.047 0.000 0.850 335 R HN 0.361 nan 8.270 nan 0.000 0.433 336 D N -0.177 120.324 120.400 0.168 0.000 2.144 336 D HA -0.203 4.437 4.640 0.000 0.000 0.200 336 D C 1.435 177.898 176.300 0.272 0.000 0.978 336 D CA 0.659 54.812 54.000 0.254 0.000 0.833 336 D CB -0.353 40.660 40.800 0.355 0.000 0.961 336 D HN 0.366 nan 8.370 nan 0.000 0.470 337 W N 1.685 122.961 121.300 -0.041 0.000 2.338 337 W HA -0.195 4.465 4.660 0.000 0.000 0.304 337 W C 1.618 177.984 176.519 -0.254 0.000 1.212 337 W CA 0.916 57.985 57.345 -0.460 0.000 1.264 337 W CB 0.052 29.229 29.460 -0.472 0.000 1.142 337 W HN -0.023 nan 8.180 nan 0.000 0.512 338 R N -0.074 120.339 120.500 -0.146 0.000 2.193 338 R HA -0.077 4.263 4.340 0.000 0.000 0.213 338 R C 2.406 178.603 176.300 -0.172 0.000 1.055 338 R CA 1.586 57.551 56.100 -0.224 0.000 0.995 338 R CB -0.162 30.082 30.300 -0.092 0.000 0.893 338 R HN 0.135 nan 8.270 nan 0.000 0.459 339 S N -0.798 114.847 115.700 -0.091 0.000 2.527 339 S HA 0.125 4.595 4.470 0.000 0.000 0.227 339 S C 0.626 175.198 174.600 -0.046 0.000 1.059 339 S CA -0.493 57.674 58.200 -0.056 0.000 0.919 339 S CB 0.130 63.325 63.200 -0.008 0.000 0.805 339 S HN 0.031 nan 8.310 nan 0.000 0.500 340 N N 2.151 120.841 118.700 -0.018 0.000 2.445 340 N HA 0.284 5.024 4.740 0.000 0.000 0.264 340 N C -0.296 175.203 175.510 -0.018 0.000 1.227 340 N CA -0.421 52.647 53.050 0.030 0.000 0.963 340 N CB 0.206 38.789 38.487 0.160 0.000 1.188 340 N HN 0.174 nan 8.380 nan 0.000 0.491 341 R N 1.394 121.904 120.500 0.017 0.000 2.442 341 R HA 0.142 4.483 4.340 0.000 0.000 0.291 341 R C -0.674 175.661 176.300 0.059 0.000 1.069 341 R CA -0.114 55.994 56.100 0.014 0.000 1.022 341 R CB 0.063 30.381 30.300 0.029 0.000 0.976 341 R HN 0.453 nan 8.270 nan 0.000 0.443 342 I N 5.746 126.333 120.570 0.028 0.000 2.359 342 I HA 0.238 4.408 4.170 0.000 0.000 0.294 342 I C 0.530 176.739 176.117 0.154 0.000 0.987 342 I CA -0.631 60.730 61.300 0.101 0.000 1.225 342 I CB 1.171 39.153 38.000 -0.031 0.000 1.366 342 I HN 0.344 nan 8.210 nan 0.000 0.466 343 V N 2.519 122.568 119.914 0.224 0.000 3.141 343 V HA 1.040 5.160 4.120 0.000 0.000 0.312 343 V C -0.041 176.232 176.094 0.298 0.000 1.157 343 V CA -0.726 61.736 62.300 0.269 0.000 1.041 343 V CB 1.604 33.608 31.823 0.303 0.000 1.071 343 V HN 0.788 nan 8.190 nan 0.000 0.441 344 G N 0.163 109.171 108.800 0.348 0.000 2.434 344 G HA2 0.536 4.496 3.960 0.000 0.000 0.330 344 G HA3 0.536 4.496 3.960 0.000 0.000 0.330 344 G C -0.394 174.695 174.900 0.315 0.000 1.155 344 G CA -0.196 45.067 45.100 0.272 0.000 0.917 344 G HN 1.163 nan 8.290 nan 0.000 0.493 345 S N -0.144 115.672 115.700 0.194 0.000 2.565 345 S HA 0.137 4.607 4.470 0.000 0.000 0.276 345 S C 1.289 175.911 174.600 0.037 0.000 1.326 345 S CA -0.659 57.642 58.200 0.168 0.000 1.045 345 S CB 0.974 64.286 63.200 0.187 0.000 0.918 345 S HN 0.619 nan 8.310 nan 0.000 0.505 346 L N 6.669 127.926 121.223 0.057 0.000 2.071 346 L HA 0.173 4.513 4.340 0.000 0.000 0.201 346 L C 2.044 178.824 176.870 -0.151 0.000 1.076 346 L CA 1.643 56.352 54.840 -0.219 0.000 0.755 346 L CB -0.904 41.065 42.059 -0.149 0.000 0.915 346 L HN 0.594 nan 8.230 nan 0.000 0.445 347 V N 0.368 120.230 119.914 -0.085 0.000 2.594 347 V HA -0.208 3.912 4.120 0.000 0.000 0.253 347 V C 1.542 177.328 176.094 -0.514 0.000 1.069 347 V CA 1.601 63.768 62.300 -0.220 0.000 1.082 347 V CB -1.121 30.619 31.823 -0.138 0.000 0.680 347 V HN 0.565 nan 8.190 nan 0.000 0.469 348 H N -0.605 118.410 119.070 -0.091 0.000 2.469 348 H HA 0.406 4.962 4.556 0.000 0.000 0.286 348 H C 1.687 176.665 175.328 -0.584 0.000 1.106 348 H CA 0.707 56.498 56.048 -0.429 0.000 1.055 348 H CB 0.463 30.066 29.762 -0.265 0.000 1.618 348 H HN 0.448 nan 8.280 nan 0.000 0.559 349 G N 0.661 109.341 108.800 -0.201 0.000 2.175 349 G HA2 -0.358 3.603 3.960 0.000 0.000 0.244 349 G HA3 -0.358 3.603 3.960 0.000 0.000 0.244 349 G C 1.373 176.247 174.900 -0.044 0.000 0.982 349 G CA 0.473 45.533 45.100 -0.067 0.000 0.641 349 G HN 0.564 nan 8.290 nan 0.000 0.527 350 A N -0.150 122.631 122.820 -0.065 0.000 1.874 350 A HA 0.405 4.725 4.320 0.000 0.000 0.214 350 A C 2.600 180.122 177.584 -0.104 0.000 1.189 350 A CA 3.222 55.244 52.037 -0.025 0.000 0.615 350 A CB -0.447 18.575 19.000 0.037 0.000 0.830 350 A HN 1.620 nan 8.150 nan 0.000 0.443 351 V N -4.842 114.912 119.914 -0.267 0.000 3.565 351 V HA 0.670 4.790 4.120 0.000 0.000 0.260 351 V C 0.734 176.554 176.094 -0.456 0.000 1.231 351 V CA 0.457 62.502 62.300 -0.425 0.000 1.100 351 V CB -0.535 30.784 31.823 -0.840 0.000 0.807 351 V HN 0.717 nan 8.190 nan 0.000 0.454 352 A N 1.456 124.011 122.820 -0.442 0.000 2.435 352 A HA 0.912 5.232 4.320 0.000 0.000 0.304 352 A C -3.081 174.430 177.584 -0.122 0.000 1.064 352 A CA -1.975 49.884 52.037 -0.297 0.000 0.727 352 A CB 1.449 20.183 19.000 -0.444 0.000 1.284 352 A HN 0.191 nan 8.150 nan 0.000 0.415 353 P HA 0.177 nan 4.420 nan 0.000 0.274 353 P C 0.249 177.548 177.300 -0.003 0.000 1.237 353 P CA 0.003 63.078 63.100 -0.042 0.000 0.793 353 P CB 0.784 32.459 31.700 -0.042 0.000 0.977 354 E N 0.449 120.614 120.200 -0.058 0.000 2.160 354 E HA -0.173 4.177 4.350 0.000 0.000 0.195 354 E C 1.967 178.542 176.600 -0.042 0.000 0.991 354 E CA 1.797 58.161 56.400 -0.061 0.000 0.810 354 E CB -0.245 29.380 29.700 -0.125 0.000 0.742 354 E HN 0.539 nan 8.360 nan 0.000 0.466 355 S N 0.629 116.306 115.700 -0.038 0.000 2.370 355 S HA -0.226 4.244 4.470 0.000 0.000 0.226 355 S C 1.866 176.479 174.600 0.023 0.000 1.033 355 S CA 1.050 59.236 58.200 -0.023 0.000 1.011 355 S CB -0.516 62.675 63.200 -0.015 0.000 0.852 355 S HN 0.342 nan 8.310 nan 0.000 0.457 356 F N 1.808 121.736 119.950 -0.037 0.000 2.149 356 F HA 0.230 4.757 4.527 0.000 0.000 0.294 356 F C 2.431 178.238 175.800 0.012 0.000 1.095 356 F CA 1.060 59.059 58.000 -0.002 0.000 1.276 356 F CB -0.322 38.697 39.000 0.032 0.000 1.023 356 F HN 0.078 nan 8.300 nan 0.000 0.480 357 M N 0.232 119.928 119.600 0.160 0.000 2.082 357 M HA -0.263 4.217 4.480 0.000 0.000 0.258 357 M C 2.430 178.729 176.300 -0.001 0.000 1.069 357 M CA 2.265 57.614 55.300 0.081 0.000 1.102 357 M CB -0.769 31.847 32.600 0.027 0.000 1.336 357 M HN 0.359 nan 8.290 nan 0.000 0.404 358 S N 0.029 115.701 115.700 -0.046 0.000 2.368 358 S HA -0.191 4.279 4.470 0.000 0.000 0.225 358 S C 1.777 176.322 174.600 -0.092 0.000 1.030 358 S CA 1.178 59.339 58.200 -0.065 0.000 0.999 358 S CB -0.640 62.514 63.200 -0.076 0.000 0.844 358 S HN 0.575 nan 8.310 nan 0.000 0.459 359 Q N -0.634 119.072 119.800 -0.157 0.000 2.331 359 Q HA 0.155 4.495 4.340 0.000 0.000 0.203 359 Q C 1.674 177.522 176.000 -0.253 0.000 0.944 359 Q CA 0.555 56.233 55.803 -0.208 0.000 0.892 359 Q CB -0.270 28.321 28.738 -0.246 0.000 0.983 359 Q HN 0.619 nan 8.270 nan 0.000 0.482 360 F N 1.281 120.962 119.950 -0.447 0.000 2.216 360 F HA -0.095 4.432 4.527 0.000 0.000 0.300 360 F C 2.058 177.743 175.800 -0.192 0.000 1.085 360 F CA 1.511 59.277 58.000 -0.389 0.000 1.326 360 F CB -0.423 38.385 39.000 -0.321 0.000 1.027 360 F HN 0.036 nan 8.300 nan 0.000 0.497 361 G N -1.078 107.679 108.800 -0.073 0.000 2.440 361 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 361 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 361 G C 1.686 176.504 174.900 -0.137 0.000 1.154 361 G CA 1.427 46.484 45.100 -0.071 0.000 0.767 361 G HN 0.367 nan 8.290 nan 0.000 0.552 362 T N 0.881 115.340 114.554 -0.158 0.000 2.746 362 T HA -0.110 4.240 4.350 0.000 0.000 0.267 362 T C 2.567 177.137 174.700 -0.216 0.000 1.039 362 T CA 1.213 63.220 62.100 -0.156 0.000 1.142 362 T CB -0.310 68.471 68.868 -0.146 0.000 0.866 362 T HN 0.070 nan 8.240 nan 0.000 0.444 363 V N 1.531 121.242 119.914 -0.338 0.000 2.282 363 V HA -0.227 3.893 4.120 0.000 0.000 0.249 363 V C 2.466 178.332 176.094 -0.380 0.000 1.057 363 V CA 1.998 64.037 62.300 -0.434 0.000 1.032 363 V CB -0.627 30.810 31.823 -0.644 0.000 0.645 363 V HN 0.397 nan 8.190 nan 0.000 0.447 364 M N 0.202 119.561 119.600 -0.402 0.000 2.132 364 M HA -0.136 4.344 4.480 0.000 0.000 0.263 364 M C 2.065 178.386 176.300 0.036 0.000 1.065 364 M CA 1.921 57.140 55.300 -0.135 0.000 1.122 364 M CB -0.741 31.770 32.600 -0.148 0.000 1.365 364 M HN 0.409 nan 8.290 nan 0.000 0.411 365 E N -0.201 119.979 120.200 -0.033 0.000 2.085 365 E HA -0.216 4.134 4.350 0.000 0.000 0.194 365 E C 1.928 178.520 176.600 -0.013 0.000 0.994 365 E CA 1.872 58.270 56.400 -0.004 0.000 0.801 365 E CB -0.270 29.411 29.700 -0.031 0.000 0.743 365 E HN 0.652 nan 8.360 nan 0.000 0.453 366 I N 0.143 120.680 120.570 -0.054 0.000 2.252 366 I HA -0.214 3.956 4.170 0.000 0.000 0.245 366 I C 2.227 178.316 176.117 -0.047 0.000 1.102 366 I CA 0.708 61.966 61.300 -0.070 0.000 1.385 366 I CB -0.278 37.656 38.000 -0.110 0.000 1.064 366 I HN 0.173 nan 8.210 nan 0.000 0.414 367 F N 1.232 121.095 119.950 -0.146 0.000 2.126 367 F HA -0.234 4.293 4.527 0.000 0.000 0.299 367 F C 2.234 178.051 175.800 0.029 0.000 1.096 367 F CA 1.544 59.492 58.000 -0.086 0.000 1.255 367 F CB -0.155 38.811 39.000 -0.056 0.000 0.997 367 F HN -0.106 nan 8.300 nan 0.000 0.479 368 L N 0.113 121.363 121.223 0.045 0.000 2.079 368 L HA -0.226 4.114 4.340 0.000 0.000 0.210 368 L C 2.380 179.163 176.870 -0.145 0.000 1.081 368 L CA 1.623 56.441 54.840 -0.037 0.000 0.752 368 L CB -1.211 40.894 42.059 0.077 0.000 0.896 368 L HN 0.305 nan 8.230 nan 0.000 0.433 369 Q N -1.043 118.682 119.800 -0.124 0.000 2.062 369 Q HA -0.089 4.251 4.340 0.000 0.000 0.196 369 Q C 2.200 178.103 176.000 -0.162 0.000 0.967 369 Q CA 2.021 57.753 55.803 -0.118 0.000 0.832 369 Q CB -0.505 28.184 28.738 -0.082 0.000 0.899 369 Q HN 0.631 nan 8.270 nan 0.000 0.442 370 T N -2.163 112.270 114.554 -0.203 0.000 3.035 370 T HA 0.043 4.393 4.350 0.000 0.000 0.259 370 T C 0.640 175.173 174.700 -0.277 0.000 1.078 370 T CA -0.087 61.897 62.100 -0.193 0.000 1.132 370 T CB 0.167 68.947 68.868 -0.147 0.000 0.900 370 T HN 0.094 nan 8.240 nan 0.000 0.480 371 R N 1.867 122.038 120.500 -0.549 0.000 3.405 371 R HA -0.132 4.208 4.340 0.000 0.000 0.258 371 R C -0.576 175.539 176.300 -0.309 0.000 1.030 371 R CA 0.609 56.251 56.100 -0.764 0.000 0.691 371 R CB -2.855 27.195 30.300 -0.417 0.000 1.093 371 R HN 0.606 nan 8.270 nan 0.000 0.448 372 N N 0.580 119.190 118.700 -0.151 0.000 2.621 372 N HA 0.251 4.991 4.740 0.000 0.000 0.237 372 N C -1.782 173.864 175.510 0.227 0.000 0.997 372 N CA -2.378 50.704 53.050 0.053 0.000 0.918 372 N CB 1.403 39.877 38.487 -0.021 0.000 1.122 372 N HN -0.148 nan 8.380 nan 0.000 0.510 373 P HA -0.137 nan 4.420 nan 0.000 0.216 373 P C 1.113 178.424 177.300 0.019 0.000 1.150 373 P CA 1.094 64.358 63.100 0.273 0.000 0.837 373 P CB 0.514 32.428 31.700 0.357 0.000 0.786 374 Q N -0.154 119.674 119.800 0.046 0.000 2.119 374 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 374 Q C 2.063 178.023 176.000 -0.066 0.000 0.972 374 Q CA 1.822 57.629 55.803 0.007 0.000 0.847 374 Q CB -1.254 27.502 28.738 0.030 0.000 0.903 374 Q HN 0.109 nan 8.270 nan 0.000 0.433 375 A N 0.117 122.887 122.820 -0.082 0.000 1.898 375 A HA -0.020 4.300 4.320 0.000 0.000 0.216 375 A C 2.256 179.695 177.584 -0.242 0.000 1.181 375 A CA 1.724 53.688 52.037 -0.122 0.000 0.620 375 A CB -1.090 17.852 19.000 -0.097 0.000 0.819 375 A HN 0.478 nan 8.150 nan 0.000 0.442 376 A N 0.002 122.576 122.820 -0.410 0.000 1.877 376 A HA 0.145 4.465 4.320 0.000 0.000 0.216 376 A C 2.533 179.657 177.584 -0.766 0.000 1.186 376 A CA 2.184 53.705 52.037 -0.860 0.000 0.620 376 A CB -1.120 16.829 19.000 -1.751 0.000 0.822 376 A HN 1.074 nan 8.150 nan 0.000 0.443 377 A N 0.352 122.822 122.820 -0.583 0.000 1.883 377 A HA -0.236 4.085 4.320 0.000 0.000 0.217 377 A C 1.914 179.513 177.584 0.024 0.000 1.186 377 A CA 2.003 54.021 52.037 -0.031 0.000 0.624 377 A CB -0.707 18.381 19.000 0.147 0.000 0.822 377 A HN 0.555 nan 8.150 nan 0.000 0.444 378 N N 0.407 119.076 118.700 -0.052 0.000 2.166 378 N HA -0.078 4.662 4.740 0.000 0.000 0.186 378 N C 1.851 177.321 175.510 -0.067 0.000 1.019 378 N CA 1.558 54.591 53.050 -0.028 0.000 0.856 378 N CB -0.643 37.820 38.487 -0.040 0.000 0.993 378 N HN 0.483 nan 8.380 nan 0.000 0.426 379 A N 0.978 123.711 122.820 -0.144 0.000 1.877 379 A HA 0.019 4.339 4.320 0.000 0.000 0.216 379 A C 2.359 179.835 177.584 -0.179 0.000 1.186 379 A CA 1.982 53.915 52.037 -0.174 0.000 0.620 379 A CB -0.931 17.923 19.000 -0.244 0.000 0.822 379 A HN 0.308 nan 8.150 nan 0.000 0.443 380 A N -1.157 121.546 122.820 -0.194 0.000 1.902 380 A HA -0.198 4.122 4.320 0.000 0.000 0.217 380 A C 2.151 179.572 177.584 -0.271 0.000 1.181 380 A CA 2.148 54.020 52.037 -0.275 0.000 0.623 380 A CB -0.516 18.312 19.000 -0.287 0.000 0.818 380 A HN 0.519 nan 8.150 nan 0.000 0.443 381 Q N -0.117 119.648 119.800 -0.058 0.000 2.084 381 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 381 Q C 2.093 178.123 176.000 0.051 0.000 0.978 381 Q CA 2.128 57.990 55.803 0.098 0.000 0.844 381 Q CB -0.664 28.168 28.738 0.157 0.000 0.898 381 Q HN 0.568 nan 8.270 nan 0.000 0.426 382 A N 0.362 123.180 122.820 -0.004 0.000 1.883 382 A HA -0.176 4.144 4.320 0.000 0.000 0.217 382 A C 1.934 179.513 177.584 -0.008 0.000 1.186 382 A CA 1.664 53.693 52.037 -0.013 0.000 0.624 382 A CB -0.749 18.224 19.000 -0.044 0.000 0.822 382 A HN 0.447 nan 8.150 nan 0.000 0.444 383 I N 0.010 120.555 120.570 -0.041 0.000 2.179 383 I HA -0.229 3.941 4.170 0.000 0.000 0.242 383 I C 2.974 179.169 176.117 0.130 0.000 1.088 383 I CA 1.359 62.638 61.300 -0.036 0.000 1.357 383 I CB -1.772 36.087 38.000 -0.234 0.000 1.051 383 I HN 0.365 nan 8.210 nan 0.000 0.409 384 A N 0.910 123.876 122.820 0.244 0.000 1.892 384 A HA -0.247 4.073 4.320 0.000 0.000 0.218 384 A C 2.019 179.695 177.584 0.153 0.000 1.188 384 A CA 2.232 54.441 52.037 0.287 0.000 0.631 384 A CB -0.727 18.431 19.000 0.263 0.000 0.822 384 A HN 0.377 nan 8.150 nan 0.000 0.447 385 D N -0.620 119.843 120.400 0.104 0.000 2.117 385 D HA -0.145 4.495 4.640 0.000 0.000 0.197 385 D C 2.212 178.541 176.300 0.048 0.000 0.987 385 D CA 1.590 55.629 54.000 0.064 0.000 0.829 385 D CB -0.475 40.353 40.800 0.046 0.000 0.961 385 D HN 0.649 nan 8.370 nan 0.000 0.460 386 Q N 0.064 119.889 119.800 0.041 0.000 2.084 386 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 386 Q C 2.264 178.283 176.000 0.030 0.000 0.978 386 Q CA 1.268 57.084 55.803 0.022 0.000 0.844 386 Q CB 0.086 28.825 28.738 0.001 0.000 0.898 386 Q HN 0.336 nan 8.270 nan 0.000 0.426 387 V N -3.364 116.586 119.914 0.061 0.000 3.541 387 V HA 0.337 4.457 4.120 0.000 0.000 0.267 387 V C 0.960 177.086 176.094 0.054 0.000 1.213 387 V CA 0.590 62.926 62.300 0.061 0.000 1.149 387 V CB -0.511 31.376 31.823 0.107 0.000 0.822 387 V HN 0.379 nan 8.190 nan 0.000 0.462 388 G N 1.051 109.884 108.800 0.056 0.000 2.298 388 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 388 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 388 G C -0.332 174.595 174.900 0.045 0.000 1.075 388 G CA 0.371 45.496 45.100 0.042 0.000 0.960 388 G HN 0.861 nan 8.290 nan 0.000 0.502 389 L N 0.127 121.388 121.223 0.064 0.000 2.559 389 L HA 0.482 4.822 4.340 0.000 0.000 0.274 389 L C 1.597 178.480 176.870 0.021 0.000 1.205 389 L CA 2.228 57.096 54.840 0.046 0.000 0.907 389 L CB 0.563 42.645 42.059 0.038 0.000 1.153 389 L HN 1.602 nan 8.230 nan 0.000 0.490 390 G N 3.834 112.645 108.800 0.019 0.000 2.254 390 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 390 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 390 G C 1.209 176.122 174.900 0.021 0.000 1.003 390 G CA 0.440 45.549 45.100 0.015 0.000 0.622 390 G HN 0.832 nan 8.290 nan 0.000 0.507 391 R N 0.626 121.140 120.500 0.023 0.000 2.152 391 R HA 0.287 4.627 4.340 0.000 0.000 0.232 391 R C 1.461 177.786 176.300 0.041 0.000 1.117 391 R CA 0.812 56.929 56.100 0.027 0.000 0.981 391 R CB -0.312 30.002 30.300 0.023 0.000 0.870 391 R HN 0.430 nan 8.270 nan 0.000 0.451 392 L N 0.000 121.245 121.223 0.037 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.875 54.840 0.059 0.000 0.813 392 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502