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_F 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 K N 1.555 121.971 120.400 0.026 0.000 2.482 2 K HA 0.884 5.204 4.320 0.000 0.000 0.257 2 K C -1.837 174.757 176.600 -0.010 0.000 0.969 2 K CA -1.002 55.290 56.287 0.008 0.000 0.842 2 K CB 3.254 35.751 32.500 -0.006 0.000 1.359 2 K HN 0.512 nan 8.250 nan 0.000 0.441 3 L N 1.150 122.339 121.223 -0.057 0.000 2.482 3 L HA 0.320 4.660 4.340 0.000 0.000 0.269 3 L C -1.358 175.396 176.870 -0.193 0.000 0.967 3 L CA -0.103 54.649 54.840 -0.147 0.000 0.851 3 L CB 1.920 43.824 42.059 -0.258 0.000 1.242 3 L HN 0.701 nan 8.230 nan 0.000 0.404 4 E N 5.829 125.932 120.200 -0.162 0.000 2.055 4 E HA 0.433 4.783 4.350 0.000 0.000 0.274 4 E C -1.183 175.316 176.600 -0.168 0.000 0.949 4 E CA -0.462 55.859 56.400 -0.131 0.000 0.775 4 E CB 0.748 30.419 29.700 -0.050 0.000 1.097 4 E HN 0.683 nan 8.360 nan 0.000 0.404 5 I N 5.268 125.688 120.570 -0.250 0.000 2.321 5 I HA 0.263 4.433 4.170 0.000 0.000 0.291 5 I C -0.455 175.650 176.117 -0.020 0.000 0.998 5 I CA -0.753 60.376 61.300 -0.285 0.000 1.227 5 I CB 0.760 38.375 38.000 -0.643 0.000 1.368 5 I HN 0.497 nan 8.210 nan 0.000 0.466 6 F N 6.911 126.850 119.950 -0.019 0.000 2.427 6 F HA 0.617 5.144 4.527 0.000 0.000 0.346 6 F C 0.243 176.058 175.800 0.025 0.000 1.120 6 F CA 0.091 58.105 58.000 0.025 0.000 1.033 6 F CB 1.145 40.184 39.000 0.066 0.000 1.126 6 F HN 0.594 nan 8.300 nan 0.000 0.462 7 S N 3.527 119.040 115.700 -0.311 0.000 2.661 7 S HA 0.331 4.801 4.470 0.000 0.000 0.268 7 S C -1.216 173.158 174.600 -0.377 0.000 1.162 7 S CA -0.758 57.192 58.200 -0.417 0.000 0.817 7 S CB 0.540 63.426 63.200 -0.524 0.000 1.141 7 S HN 0.891 nan 8.310 nan 0.000 0.477 8 W N -0.477 120.482 121.300 -0.569 0.000 2.862 8 W HA 0.632 5.292 4.660 0.000 0.000 0.426 8 W C -0.868 175.573 176.519 -0.130 0.000 0.950 8 W CA -1.189 55.947 57.345 -0.348 0.000 2.150 8 W CB 0.092 29.372 29.460 -0.301 0.000 1.161 8 W HN 0.460 nan 8.180 nan 0.000 0.696 9 W N 2.962 124.213 121.300 -0.081 0.000 1.603 9 W HA 0.637 5.297 4.660 0.000 0.000 0.392 9 W C 0.095 176.625 176.519 0.018 0.000 0.661 9 W CA -1.861 55.457 57.345 -0.045 0.000 2.021 9 W CB -0.965 28.451 29.460 -0.074 0.000 1.759 9 W HN 0.061 nan 8.180 nan 0.000 0.334 10 A N 0.401 123.362 122.820 0.234 0.000 2.286 10 A HA 0.790 5.110 4.320 0.000 0.000 0.286 10 A C 1.123 178.791 177.584 0.140 0.000 1.097 10 A CA 0.609 52.732 52.037 0.143 0.000 0.821 10 A CB 0.195 19.253 19.000 0.096 0.000 1.076 10 A HN 0.783 nan 8.150 nan 0.000 0.490 11 G N 1.454 110.310 108.800 0.094 0.000 2.611 11 G HA2 -0.377 3.583 3.960 0.000 0.000 0.301 11 G HA3 -0.377 3.583 3.960 0.000 0.000 0.301 11 G C 0.433 175.389 174.900 0.094 0.000 1.233 11 G CA 1.451 46.596 45.100 0.075 0.000 0.993 11 G HN 1.658 nan 8.290 nan 0.000 0.553 12 D N 0.647 121.101 120.400 0.091 0.000 2.371 12 D HA 0.080 4.720 4.640 0.000 0.000 0.221 12 D C 1.726 178.131 176.300 0.175 0.000 0.986 12 D CA 1.631 55.708 54.000 0.129 0.000 0.899 12 D CB -0.157 40.745 40.800 0.169 0.000 0.902 12 D HN 0.691 nan 8.370 nan 0.000 0.530 13 E N 0.009 120.327 120.200 0.197 0.000 2.481 13 E HA 0.049 4.399 4.350 0.000 0.000 0.195 13 E C 2.018 178.686 176.600 0.114 0.000 1.047 13 E CA 0.452 56.984 56.400 0.220 0.000 0.867 13 E CB 0.133 30.044 29.700 0.351 0.000 0.858 13 E HN 0.547 nan 8.360 nan 0.000 0.513 14 G N 2.279 111.156 108.800 0.128 0.000 2.464 14 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 14 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 14 G C -0.917 174.012 174.900 0.049 0.000 1.138 14 G CA 0.037 45.202 45.100 0.109 0.000 0.793 14 G HN 0.202 nan 8.290 nan 0.000 0.539 15 P HA -0.170 nan 4.420 nan 0.000 0.216 15 P C 2.306 179.598 177.300 -0.014 0.000 1.157 15 P CA 2.222 65.332 63.100 0.016 0.000 0.880 15 P CB -0.081 31.631 31.700 0.020 0.000 0.791 16 A N -0.821 121.955 122.820 -0.072 0.000 1.877 16 A HA -0.204 4.117 4.320 0.000 0.000 0.216 16 A C 2.174 179.712 177.584 -0.076 0.000 1.186 16 A CA 1.763 53.731 52.037 -0.115 0.000 0.620 16 A CB -1.734 17.133 19.000 -0.223 0.000 0.822 16 A HN 0.177 nan 8.150 nan 0.000 0.443 17 L N 0.168 121.346 121.223 -0.076 0.000 2.012 17 L HA -0.181 4.159 4.340 0.000 0.000 0.210 17 L C 2.131 179.090 176.870 0.149 0.000 1.073 17 L CA 2.621 57.535 54.840 0.123 0.000 0.748 17 L CB -0.801 41.435 42.059 0.294 0.000 0.891 17 L HN 0.542 nan 8.230 nan 0.000 0.431 18 E N -0.395 119.862 120.200 0.095 0.000 2.110 18 E HA -0.208 4.142 4.350 0.000 0.000 0.193 18 E C 2.203 178.855 176.600 0.086 0.000 0.988 18 E CA 1.203 57.654 56.400 0.086 0.000 0.804 18 E CB -0.361 29.376 29.700 0.062 0.000 0.745 18 E HN 0.677 nan 8.360 nan 0.000 0.458 19 A N 0.959 123.816 122.820 0.061 0.000 1.902 19 A HA -0.170 4.150 4.320 0.000 0.000 0.217 19 A C 2.170 179.805 177.584 0.085 0.000 1.181 19 A CA 1.072 53.140 52.037 0.052 0.000 0.623 19 A CB -0.613 18.396 19.000 0.015 0.000 0.818 19 A HN 0.158 nan 8.150 nan 0.000 0.443 20 L N -0.604 120.686 121.223 0.112 0.000 2.083 20 L HA -0.168 4.172 4.340 0.000 0.000 0.209 20 L C 2.450 179.507 176.870 0.310 0.000 1.083 20 L CA 1.165 56.100 54.840 0.158 0.000 0.752 20 L CB -0.379 41.771 42.059 0.152 0.000 0.899 20 L HN 0.401 nan 8.230 nan 0.000 0.433 21 I N -0.877 119.882 120.570 0.315 0.000 2.315 21 I HA -0.277 3.893 4.170 0.000 0.000 0.248 21 I C 2.718 178.991 176.117 0.260 0.000 1.117 21 I CA 1.076 62.553 61.300 0.296 0.000 1.404 21 I CB -0.293 37.787 38.000 0.133 0.000 1.071 21 I HN 0.212 nan 8.210 nan 0.000 0.419 22 R N 0.217 120.822 120.500 0.175 0.000 2.073 22 R HA -0.196 4.144 4.340 0.000 0.000 0.234 22 R C 2.298 178.682 176.300 0.140 0.000 1.134 22 R CA 1.325 57.504 56.100 0.133 0.000 0.952 22 R CB -0.567 29.783 30.300 0.084 0.000 0.850 22 R HN 0.214 nan 8.270 nan 0.000 0.433 23 L N 0.198 121.506 121.223 0.140 0.000 2.042 23 L HA -0.217 4.123 4.340 0.000 0.000 0.210 23 L C 2.054 179.023 176.870 0.165 0.000 1.076 23 L CA 1.689 56.596 54.840 0.111 0.000 0.749 23 L CB -0.779 41.330 42.059 0.082 0.000 0.893 23 L HN 0.135 nan 8.230 nan 0.000 0.432 24 Y N 0.280 120.686 120.300 0.176 0.000 2.181 24 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 24 Y C 2.469 178.525 175.900 0.260 0.000 1.146 24 Y CA 2.130 60.409 58.100 0.299 0.000 1.164 24 Y CB -0.053 38.667 38.460 0.434 0.000 0.982 24 Y HN 0.173 nan 8.280 nan 0.000 0.515 25 K N -0.174 120.425 120.400 0.333 0.000 2.148 25 K HA -0.241 4.079 4.320 0.000 0.000 0.204 25 K C 2.205 178.838 176.600 0.056 0.000 1.050 25 K CA 1.465 57.875 56.287 0.204 0.000 0.942 25 K CB -0.202 32.408 32.500 0.183 0.000 0.724 25 K HN 0.460 nan 8.250 nan 0.000 0.446 26 Q N 1.401 121.217 119.800 0.026 0.000 2.084 26 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 26 Q C 1.453 177.361 176.000 -0.152 0.000 0.978 26 Q CA 1.600 57.378 55.803 -0.042 0.000 0.844 26 Q CB 0.210 28.934 28.738 -0.024 0.000 0.898 26 Q HN 0.180 nan 8.270 nan 0.000 0.426 27 K N -1.075 119.159 120.400 -0.277 0.000 2.305 27 K HA -0.043 4.277 4.320 0.000 0.000 0.199 27 K C -0.334 175.711 176.600 -0.924 0.000 1.047 27 K CA 0.482 56.381 56.287 -0.646 0.000 0.976 27 K CB 0.531 32.495 32.500 -0.894 0.000 0.765 27 K HN 0.172 nan 8.250 nan 0.000 0.474 28 Y N -0.352 119.806 120.300 -0.236 0.000 2.535 28 Y HA 0.231 4.781 4.550 0.000 0.000 0.351 28 Y C -2.274 173.565 175.900 -0.101 0.000 1.050 28 Y CA -2.349 55.610 58.100 -0.235 0.000 1.168 28 Y CB 1.125 39.278 38.460 -0.510 0.000 1.116 28 Y HN -0.030 nan 8.280 nan 0.000 0.654 29 P HA -0.087 nan 4.420 nan 0.000 0.222 29 P C 1.542 178.880 177.300 0.064 0.000 1.147 29 P CA 1.429 64.551 63.100 0.038 0.000 0.790 29 P CB 0.432 32.135 31.700 0.006 0.000 0.780 30 G N -1.154 107.691 108.800 0.075 0.000 3.042 30 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 30 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 30 G C 0.052 175.003 174.900 0.085 0.000 1.166 30 G CA 0.027 45.169 45.100 0.069 0.000 0.767 30 G HN 0.136 nan 8.290 nan 0.000 0.546 31 V N 1.699 121.689 119.914 0.126 0.000 2.370 31 V HA 0.245 4.365 4.120 0.000 0.000 0.279 31 V C -0.352 175.824 176.094 0.137 0.000 1.029 31 V CA -1.125 61.266 62.300 0.151 0.000 0.870 31 V CB 1.571 33.553 31.823 0.265 0.000 0.984 31 V HN 0.170 nan 8.190 nan 0.000 0.451 32 E N 3.682 123.931 120.200 0.082 0.000 2.217 32 E HA 0.205 4.555 4.350 0.000 0.000 0.279 32 E C -0.611 176.004 176.600 0.025 0.000 1.068 32 E CA -0.149 56.282 56.400 0.052 0.000 0.882 32 E CB 1.759 31.476 29.700 0.029 0.000 1.039 32 E HN 0.437 nan 8.360 nan 0.000 0.418 33 V N 5.527 125.449 119.914 0.014 0.000 2.406 33 V HA 0.186 4.306 4.120 0.000 0.000 0.272 33 V C 0.403 176.451 176.094 -0.077 0.000 1.043 33 V CA -0.507 61.750 62.300 -0.071 0.000 0.915 33 V CB 0.534 32.298 31.823 -0.099 0.000 0.988 33 V HN 0.461 nan 8.190 nan 0.000 0.466 34 I N 4.813 125.321 120.570 -0.103 0.000 2.297 34 I HA 0.261 4.431 4.170 0.000 0.000 0.291 34 I C 0.502 176.554 176.117 -0.108 0.000 1.033 34 I CA 0.072 61.325 61.300 -0.078 0.000 1.253 34 I CB 0.775 38.742 38.000 -0.056 0.000 1.396 34 I HN 0.483 nan 8.210 nan 0.000 0.476 35 N N 6.177 124.827 118.700 -0.084 0.000 2.555 35 N HA 0.315 5.055 4.740 0.000 0.000 0.244 35 N C -0.363 175.103 175.510 -0.073 0.000 1.114 35 N CA -0.273 52.726 53.050 -0.086 0.000 0.963 35 N CB 0.778 39.238 38.487 -0.046 0.000 1.276 35 N HN 0.637 nan 8.380 nan 0.000 0.510 36 A N 2.979 125.745 122.820 -0.090 0.000 2.923 36 A HA 0.294 4.614 4.320 0.000 0.000 0.306 36 A C 0.430 177.860 177.584 -0.257 0.000 1.542 36 A CA -0.639 51.334 52.037 -0.106 0.000 1.225 36 A CB -0.840 18.154 19.000 -0.010 0.000 1.147 36 A HN 0.583 nan 8.150 nan 0.000 0.542 37 T N -1.001 113.435 114.554 -0.195 0.000 2.882 37 T HA 0.559 4.909 4.350 0.000 0.000 0.287 37 T C -0.250 174.301 174.700 -0.248 0.000 0.992 37 T CA -0.628 61.336 62.100 -0.226 0.000 1.076 37 T CB 1.524 70.350 68.868 -0.069 0.000 0.961 37 T HN 0.205 nan 8.240 nan 0.000 0.490 38 V N 3.549 123.283 119.914 -0.300 0.000 2.334 38 V HA 0.315 4.435 4.120 0.000 0.000 0.281 38 V C 0.556 176.615 176.094 -0.058 0.000 1.016 38 V CA -0.798 61.390 62.300 -0.186 0.000 0.832 38 V CB 1.286 32.971 31.823 -0.231 0.000 0.999 38 V HN 1.132 nan 8.190 nan 0.000 0.439 39 T N 3.872 118.413 114.554 -0.021 0.000 2.870 39 T HA 0.561 4.911 4.350 0.000 0.000 0.300 39 T C 0.456 175.168 174.700 0.020 0.000 0.989 39 T CA 0.359 62.475 62.100 0.027 0.000 1.139 39 T CB 0.826 69.709 68.868 0.024 0.000 0.920 39 T HN 1.250 nan 8.240 nan 0.000 0.537 40 G N 1.625 110.456 108.800 0.052 0.000 2.088 40 G HA2 0.437 4.397 3.960 0.000 0.000 0.222 40 G HA3 0.437 4.397 3.960 0.000 0.000 0.222 40 G C -0.082 174.796 174.900 -0.036 0.000 1.690 40 G CA -0.638 44.472 45.100 0.016 0.000 0.923 40 G HN 0.880 nan 8.290 nan 0.000 0.730 41 G N 0.324 109.207 108.800 0.138 0.000 2.391 41 G HA2 0.550 4.510 3.960 0.000 0.000 0.234 41 G HA3 0.550 4.510 3.960 0.000 0.000 0.234 41 G C 1.391 175.814 174.900 -0.796 0.000 1.284 41 G CA 1.604 46.768 45.100 0.106 0.000 0.873 41 G HN 2.486 nan 8.290 nan 0.000 0.549 42 A N 0.552 122.744 122.820 -1.047 0.000 2.861 42 A HA 0.146 4.466 4.320 0.000 0.000 0.261 42 A C 2.336 179.042 177.584 -1.464 0.000 1.351 42 A CA 1.849 53.147 52.037 -1.232 0.000 0.904 42 A CB -1.462 16.408 19.000 -1.885 0.000 1.076 42 A HN 3.038 nan 8.150 nan 0.000 0.729 43 G N -3.540 103.914 108.800 -2.244 0.000 2.168 43 G HA2 -0.186 3.774 3.960 0.000 0.000 0.257 43 G HA3 -0.186 3.774 3.960 0.000 0.000 0.257 43 G C 1.180 175.497 174.900 -0.972 0.000 0.997 43 G CA 1.066 44.810 45.100 -2.260 0.000 0.708 43 G HN 1.587 nan 8.290 nan 0.000 0.520 44 V N 0.406 119.914 119.914 -0.677 0.000 2.295 44 V HA -0.232 3.888 4.120 0.000 0.000 0.246 44 V C 2.632 178.581 176.094 -0.242 0.000 1.049 44 V CA 2.480 64.568 62.300 -0.354 0.000 1.024 44 V CB -0.384 31.314 31.823 -0.209 0.000 0.648 44 V HN 0.531 nan 8.190 nan 0.000 0.447 45 N N 0.450 119.019 118.700 -0.218 0.000 2.216 45 N HA -0.048 4.692 4.740 0.000 0.000 0.183 45 N C 1.914 177.376 175.510 -0.080 0.000 1.017 45 N CA 1.541 54.523 53.050 -0.114 0.000 0.861 45 N CB -0.546 37.895 38.487 -0.076 0.000 0.986 45 N HN 0.472 nan 8.380 nan 0.000 0.428 46 A N 1.480 124.225 122.820 -0.126 0.000 1.908 46 A HA -0.153 4.167 4.320 0.000 0.000 0.218 46 A C 2.283 179.943 177.584 0.126 0.000 1.181 46 A CA 1.310 53.378 52.037 0.052 0.000 0.627 46 A CB -0.531 18.532 19.000 0.105 0.000 0.818 46 A HN 0.200 nan 8.150 nan 0.000 0.445 47 R N -0.721 119.749 120.500 -0.051 0.000 2.094 47 R HA -0.191 4.149 4.340 0.000 0.000 0.239 47 R C 2.453 178.752 176.300 -0.002 0.000 1.137 47 R CA 1.664 57.741 56.100 -0.038 0.000 0.943 47 R CB -0.433 29.800 30.300 -0.111 0.000 0.850 47 R HN 0.532 nan 8.270 nan 0.000 0.433 48 A N -0.216 122.595 122.820 -0.015 0.000 1.898 48 A HA -0.095 4.225 4.320 0.000 0.000 0.216 48 A C 2.263 179.859 177.584 0.019 0.000 1.181 48 A CA 1.405 53.441 52.037 -0.003 0.000 0.620 48 A CB -0.376 18.614 19.000 -0.016 0.000 0.819 48 A HN 0.184 nan 8.150 nan 0.000 0.442 49 V N -0.357 119.593 119.914 0.060 0.000 2.379 49 V HA -0.188 3.932 4.120 0.000 0.000 0.245 49 V C 2.461 178.567 176.094 0.019 0.000 1.044 49 V CA 1.758 64.114 62.300 0.094 0.000 1.036 49 V CB -0.724 31.217 31.823 0.196 0.000 0.664 49 V HN 0.563 nan 8.190 nan 0.000 0.453 50 L N 0.593 121.788 121.223 -0.047 0.000 2.042 50 L HA -0.189 4.151 4.340 0.000 0.000 0.210 50 L C 2.446 179.132 176.870 -0.306 0.000 1.076 50 L CA 2.172 56.736 54.840 -0.460 0.000 0.749 50 L CB -0.797 40.890 42.059 -0.619 0.000 0.893 50 L HN 0.269 nan 8.230 nan 0.000 0.432 51 K N -1.412 118.964 120.400 -0.041 0.000 2.063 51 K HA -0.199 4.121 4.320 0.000 0.000 0.208 51 K C 1.861 178.457 176.600 -0.007 0.000 1.048 51 K CA 2.064 58.423 56.287 0.120 0.000 0.928 51 K CB -0.233 32.348 32.500 0.135 0.000 0.713 51 K HN 0.416 nan 8.250 nan 0.000 0.442 52 T N 0.784 115.314 114.554 -0.040 0.000 2.746 52 T HA -0.092 4.258 4.350 0.000 0.000 0.267 52 T C 1.868 176.509 174.700 -0.097 0.000 1.039 52 T CA 1.199 63.272 62.100 -0.045 0.000 1.142 52 T CB -0.120 68.732 68.868 -0.026 0.000 0.866 52 T HN 0.320 nan 8.240 nan 0.000 0.444 53 R N 0.308 120.710 120.500 -0.163 0.000 2.066 53 R HA 0.046 4.386 4.340 0.000 0.000 0.232 53 R C 2.598 178.730 176.300 -0.281 0.000 1.131 53 R CA 1.133 57.106 56.100 -0.212 0.000 0.955 53 R CB -0.266 29.864 30.300 -0.283 0.000 0.851 53 R HN 0.328 nan 8.270 nan 0.000 0.432 54 M N 0.572 119.909 119.600 -0.439 0.000 2.099 54 M HA -0.115 4.365 4.480 0.000 0.000 0.262 54 M C 2.306 178.421 176.300 -0.308 0.000 1.067 54 M CA 1.536 56.487 55.300 -0.583 0.000 1.124 54 M CB -0.701 31.087 32.600 -1.354 0.000 1.353 54 M HN 0.166 nan 8.290 nan 0.000 0.410 55 L N -0.804 120.329 121.223 -0.150 0.000 2.376 55 L HA -0.047 4.293 4.340 0.000 0.000 0.219 55 L C 2.220 179.066 176.870 -0.041 0.000 1.133 55 L CA 0.719 55.546 54.840 -0.022 0.000 0.816 55 L CB -0.954 41.136 42.059 0.053 0.000 0.933 55 L HN 0.372 nan 8.230 nan 0.000 0.449 56 G N -0.998 107.759 108.800 -0.072 0.000 2.985 56 G HA2 0.223 4.183 3.960 0.000 0.000 0.209 56 G HA3 0.223 4.183 3.960 0.000 0.000 0.209 56 G C 1.205 176.066 174.900 -0.065 0.000 1.165 56 G CA 0.396 45.461 45.100 -0.058 0.000 0.776 56 G HN 0.454 nan 8.290 nan 0.000 0.541 57 G N 0.339 109.086 108.800 -0.087 0.000 2.198 57 G HA2 -0.240 3.721 3.960 0.000 0.000 0.257 57 G HA3 -0.240 3.721 3.960 0.000 0.000 0.257 57 G C 0.007 174.855 174.900 -0.086 0.000 1.042 57 G CA 0.398 45.450 45.100 -0.079 0.000 0.791 57 G HN 0.562 nan 8.290 nan 0.000 0.502 58 D N 0.283 120.612 120.400 -0.119 0.000 2.739 58 D HA 0.348 4.988 4.640 0.000 0.000 0.335 58 D C -1.742 174.468 176.300 -0.150 0.000 1.216 58 D CA -1.561 52.375 54.000 -0.107 0.000 0.808 58 D CB 1.155 41.904 40.800 -0.084 0.000 1.121 58 D HN 0.270 nan 8.370 nan 0.000 0.499 59 P HA 0.209 nan 4.420 nan 0.000 0.271 59 P C -2.484 174.747 177.300 -0.114 0.000 1.218 59 P CA -1.015 61.973 63.100 -0.186 0.000 0.780 59 P CB 0.561 32.181 31.700 -0.134 0.000 0.901 60 P HA 0.114 nan 4.420 nan 0.000 0.277 60 P C 0.288 177.595 177.300 0.011 0.000 1.276 60 P CA -0.055 63.032 63.100 -0.023 0.000 0.788 60 P CB 0.750 32.467 31.700 0.028 0.000 1.114 61 D N -1.726 118.673 120.400 -0.002 0.000 2.224 61 D HA -0.001 4.639 4.640 0.000 0.000 0.205 61 D C 0.695 177.001 176.300 0.011 0.000 0.965 61 D CA 1.587 55.578 54.000 -0.014 0.000 0.852 61 D CB 0.158 40.919 40.800 -0.064 0.000 0.947 61 D HN 0.351 nan 8.370 nan 0.000 0.494 62 T N -1.004 113.575 114.554 0.041 0.000 2.893 62 T HA 0.439 4.789 4.350 0.000 0.000 0.337 62 T C -2.018 172.834 174.700 0.255 0.000 1.587 62 T CA -0.900 61.251 62.100 0.086 0.000 1.066 62 T CB 0.647 69.580 68.868 0.108 0.000 1.414 62 T HN -0.027 nan 8.240 nan 0.000 0.488 63 F N 1.280 121.374 119.950 0.240 0.000 2.578 63 F HA 0.669 5.196 4.527 0.000 0.000 0.311 63 F C -0.229 175.541 175.800 -0.051 0.000 1.094 63 F CA -1.262 56.852 58.000 0.189 0.000 0.923 63 F CB 1.577 40.580 39.000 0.004 0.000 1.230 63 F HN 0.601 nan 8.300 nan 0.000 0.450 64 Q N 2.403 122.122 119.800 -0.135 0.000 2.263 64 Q HA 0.428 4.768 4.340 0.000 0.000 0.289 64 Q C -1.469 174.375 176.000 -0.261 0.000 1.061 64 Q CA 0.008 55.314 55.803 -0.828 0.000 0.927 64 Q CB 1.019 29.017 28.738 -1.234 0.000 1.154 64 Q HN 0.855 nan 8.270 nan 0.000 0.378 65 V N 4.754 124.457 119.914 -0.350 0.000 2.932 65 V HA 0.283 4.403 4.120 0.000 0.000 0.307 65 V C -1.573 174.463 176.094 -0.095 0.000 1.147 65 V CA -0.687 61.587 62.300 -0.044 0.000 0.951 65 V CB 2.163 34.098 31.823 0.186 0.000 1.031 65 V HN 1.005 nan 8.190 nan 0.000 0.426 66 H N 4.169 123.309 119.070 0.117 0.000 2.722 66 H HA 0.612 5.168 4.556 0.000 0.000 0.328 66 H C 0.757 176.123 175.328 0.063 0.000 1.067 66 H CA 0.375 56.481 56.048 0.097 0.000 1.447 66 H CB 1.395 31.243 29.762 0.143 0.000 1.469 66 H HN 1.005 nan 8.280 nan 0.000 0.544 67 A N 3.374 126.304 122.820 0.184 0.000 2.498 67 A HA 0.452 4.772 4.320 0.000 0.000 0.239 67 A C 1.146 178.792 177.584 0.104 0.000 1.068 67 A CA 0.733 52.838 52.037 0.113 0.000 0.766 67 A CB -0.483 18.563 19.000 0.076 0.000 1.003 67 A HN 1.048 nan 8.150 nan 0.000 0.497 68 G N 0.880 109.723 108.800 0.072 0.000 2.378 68 G HA2 -0.049 3.911 3.960 0.000 0.000 0.198 68 G HA3 -0.049 3.911 3.960 0.000 0.000 0.198 68 G C 0.597 175.493 174.900 -0.008 0.000 1.223 68 G CA -0.010 45.111 45.100 0.036 0.000 1.088 68 G HN 0.620 nan 8.290 nan 0.000 0.530 69 M N 0.774 120.346 119.600 -0.047 0.000 2.279 69 M HA 0.009 4.489 4.480 0.000 0.000 0.264 69 M C 2.141 178.389 176.300 -0.088 0.000 1.062 69 M CA 2.239 57.483 55.300 -0.093 0.000 1.099 69 M CB -1.320 31.214 32.600 -0.109 0.000 1.394 69 M HN 0.782 nan 8.290 nan 0.000 0.426 70 E N 0.654 120.835 120.200 -0.031 0.000 2.058 70 E HA -0.247 4.103 4.350 0.000 0.000 0.194 70 E C 2.053 178.646 176.600 -0.011 0.000 0.997 70 E CA 1.336 57.734 56.400 -0.002 0.000 0.801 70 E CB -0.119 29.646 29.700 0.109 0.000 0.746 70 E HN 0.329 nan 8.360 nan 0.000 0.450 71 L N 0.955 122.198 121.223 0.033 0.000 1.994 71 L HA -0.187 4.153 4.340 0.000 0.000 0.208 71 L C 2.226 179.050 176.870 -0.077 0.000 1.071 71 L CA 1.619 56.487 54.840 0.046 0.000 0.745 71 L CB -0.485 41.622 42.059 0.079 0.000 0.892 71 L HN 0.252 nan 8.230 nan 0.000 0.431 72 I N 0.050 120.521 120.570 -0.164 0.000 2.252 72 I HA -0.097 4.073 4.170 0.000 0.000 0.245 72 I C 2.460 178.330 176.117 -0.411 0.000 1.102 72 I CA 1.446 62.522 61.300 -0.373 0.000 1.385 72 I CB -2.276 35.434 38.000 -0.485 0.000 1.064 72 I HN 0.431 nan 8.210 nan 0.000 0.414 73 G N -0.673 107.942 108.800 -0.309 0.000 2.848 73 G HA2 -0.026 3.934 3.960 0.000 0.000 0.208 73 G HA3 -0.026 3.934 3.960 0.000 0.000 0.208 73 G C 1.348 176.059 174.900 -0.315 0.000 1.152 73 G CA 0.799 45.726 45.100 -0.288 0.000 0.789 73 G HN 0.352 nan 8.290 nan 0.000 0.531 74 T N -0.924 113.405 114.554 -0.374 0.000 3.556 74 T HA 0.063 4.413 4.350 0.000 0.000 0.204 74 T C 1.643 175.956 174.700 -0.646 0.000 0.896 74 T CA 0.013 61.729 62.100 -0.640 0.000 1.380 74 T CB -0.107 68.288 68.868 -0.788 0.000 1.584 74 T HN 0.366 nan 8.240 nan 0.000 0.411 75 W N 1.176 122.439 121.300 -0.061 0.000 2.658 75 W HA 0.195 4.855 4.660 0.000 0.000 0.263 75 W C 2.166 178.622 176.519 -0.105 0.000 1.274 75 W CA -0.225 57.099 57.345 -0.035 0.000 1.343 75 W CB -0.406 29.111 29.460 0.095 0.000 1.106 75 W HN 0.058 nan 8.180 nan 0.000 0.615 76 V N 0.710 120.574 119.914 -0.082 0.000 2.255 76 V HA -0.280 3.840 4.120 0.000 0.000 0.243 76 V C 2.313 178.206 176.094 -0.335 0.000 1.038 76 V CA 2.026 64.091 62.300 -0.392 0.000 1.008 76 V CB -1.241 30.164 31.823 -0.695 0.000 0.645 76 V HN 0.160 nan 8.190 nan 0.000 0.449 77 V N -0.412 119.334 119.914 -0.280 0.000 2.568 77 V HA -0.132 3.988 4.120 0.000 0.000 0.253 77 V C 2.194 178.238 176.094 -0.084 0.000 1.072 77 V CA 1.927 64.135 62.300 -0.153 0.000 1.084 77 V CB -1.382 30.343 31.823 -0.163 0.000 0.676 77 V HN 0.399 nan 8.190 nan 0.000 0.469 78 A N -0.030 122.747 122.820 -0.072 0.000 2.238 78 A HA 0.158 4.478 4.320 0.000 0.000 0.208 78 A C 1.015 178.637 177.584 0.064 0.000 1.177 78 A CA 0.547 52.593 52.037 0.016 0.000 0.804 78 A CB -1.239 17.809 19.000 0.080 0.000 0.823 78 A HN 0.844 nan 8.150 nan 0.000 0.482 79 N N -1.305 117.407 118.700 0.019 0.000 2.754 79 N HA -0.160 4.580 4.740 0.000 0.000 0.248 79 N C 0.499 176.065 175.510 0.093 0.000 1.093 79 N CA 0.586 53.660 53.050 0.040 0.000 0.699 79 N CB -0.417 38.102 38.487 0.053 0.000 1.016 79 N HN 0.403 nan 8.380 nan 0.000 0.552 80 R N -0.648 119.932 120.500 0.134 0.000 2.397 80 R HA 0.250 4.590 4.340 0.000 0.000 0.241 80 R C 0.120 176.517 176.300 0.162 0.000 0.914 80 R CA 0.405 56.595 56.100 0.150 0.000 1.071 80 R CB 0.320 30.735 30.300 0.192 0.000 1.116 80 R HN 0.279 nan 8.270 nan 0.000 0.524 81 M N 0.655 120.366 119.600 0.185 0.000 2.508 81 M HA 0.349 4.829 4.480 0.000 0.000 0.327 81 M C 0.074 176.604 176.300 0.384 0.000 1.160 81 M CA -0.815 54.644 55.300 0.264 0.000 0.980 81 M CB 1.788 34.569 32.600 0.302 0.000 1.693 81 M HN -0.144 nan 8.290 nan 0.000 0.452 82 E N 1.174 121.573 120.200 0.331 0.000 2.354 82 E HA 0.077 4.427 4.350 0.000 0.000 0.269 82 E C -0.785 175.996 176.600 0.303 0.000 1.036 82 E CA -0.350 56.230 56.400 0.300 0.000 0.876 82 E CB 0.986 30.793 29.700 0.178 0.000 1.009 82 E HN 0.385 nan 8.360 nan 0.000 0.416 83 D N 2.661 123.118 120.400 0.095 0.000 2.383 83 D HA 0.014 4.654 4.640 0.000 0.000 0.252 83 D C 0.220 176.422 176.300 -0.163 0.000 1.166 83 D CA 0.134 53.899 54.000 -0.391 0.000 0.879 83 D CB 0.728 41.299 40.800 -0.383 0.000 1.164 83 D HN 0.363 nan 8.370 nan 0.000 0.462 84 L N 2.839 123.957 121.223 -0.174 0.000 2.700 84 L HA 0.071 4.412 4.340 0.000 0.000 0.234 84 L C 2.061 179.020 176.870 0.148 0.000 1.156 84 L CA -0.223 54.679 54.840 0.104 0.000 0.946 84 L CB 0.010 42.275 42.059 0.342 0.000 1.216 84 L HN 0.274 nan 8.230 nan 0.000 0.493 85 S N 1.102 116.760 115.700 -0.070 0.000 2.374 85 S HA -0.234 4.236 4.470 0.000 0.000 0.227 85 S C 2.267 176.915 174.600 0.079 0.000 1.037 85 S CA 1.663 59.837 58.200 -0.042 0.000 1.024 85 S CB -0.040 63.079 63.200 -0.136 0.000 0.861 85 S HN 0.582 nan 8.310 nan 0.000 0.456 86 A N 0.890 123.737 122.820 0.046 0.000 1.930 86 A HA 0.011 4.331 4.320 0.000 0.000 0.217 86 A C 2.083 179.683 177.584 0.026 0.000 1.175 86 A CA 1.143 53.199 52.037 0.032 0.000 0.627 86 A CB -0.574 18.432 19.000 0.011 0.000 0.815 86 A HN 0.420 nan 8.150 nan 0.000 0.443 87 L N -1.610 119.652 121.223 0.065 0.000 2.056 87 L HA -0.026 4.314 4.340 0.000 0.000 0.207 87 L C 2.131 178.898 176.870 -0.172 0.000 1.078 87 L CA 1.774 56.589 54.840 -0.042 0.000 0.749 87 L CB -0.747 41.351 42.059 0.064 0.000 0.901 87 L HN 0.342 nan 8.230 nan 0.000 0.433 88 F N 0.003 119.943 119.950 -0.018 0.000 2.126 88 F HA -0.195 4.332 4.527 0.000 0.000 0.299 88 F C 2.676 178.438 175.800 -0.062 0.000 1.096 88 F CA 1.608 59.662 58.000 0.090 0.000 1.255 88 F CB -0.438 38.709 39.000 0.245 0.000 0.997 88 F HN 0.027 nan 8.300 nan 0.000 0.479 89 R N -0.222 120.344 120.500 0.110 0.000 2.070 89 R HA -0.217 4.123 4.340 0.000 0.000 0.233 89 R C 2.274 178.518 176.300 -0.093 0.000 1.137 89 R CA 1.653 57.763 56.100 0.018 0.000 0.945 89 R CB -0.693 29.619 30.300 0.020 0.000 0.845 89 R HN 0.377 nan 8.270 nan 0.000 0.430 90 Q N 0.781 120.494 119.800 -0.144 0.000 2.077 90 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 90 Q C 1.178 176.985 176.000 -0.321 0.000 0.989 90 Q CA 1.623 57.305 55.803 -0.200 0.000 0.853 90 Q CB 0.145 28.767 28.738 -0.193 0.000 0.907 90 Q HN 0.247 nan 8.270 nan 0.000 0.418 91 E N -1.028 118.819 120.200 -0.590 0.000 2.489 91 E HA 0.058 4.408 4.350 0.000 0.000 0.193 91 E C 0.888 177.128 176.600 -0.600 0.000 1.057 91 E CA 0.711 56.606 56.400 -0.842 0.000 0.866 91 E CB 0.579 29.108 29.700 -1.952 0.000 0.916 91 E HN 0.621 nan 8.360 nan 0.000 0.500 92 G N 1.199 109.799 108.800 -0.333 0.000 2.160 92 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 92 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 92 G C 0.514 175.432 174.900 0.028 0.000 1.008 92 G CA 0.331 45.363 45.100 -0.113 0.000 0.724 92 G HN 0.222 nan 8.290 nan 0.000 0.514 93 W N -0.046 121.219 121.300 -0.058 0.000 2.519 93 W HA 0.236 4.896 4.660 0.000 0.000 0.266 93 W C 2.342 178.985 176.519 0.206 0.000 1.253 93 W CA 0.882 58.190 57.345 -0.062 0.000 1.274 93 W CB -0.689 28.640 29.460 -0.218 0.000 1.114 93 W HN 0.412 nan 8.180 nan 0.000 0.596 94 L N -0.089 121.403 121.223 0.448 0.000 2.275 94 L HA -0.194 4.146 4.340 0.000 0.000 0.215 94 L C 1.924 178.922 176.870 0.214 0.000 1.119 94 L CA 1.132 56.183 54.840 0.351 0.000 0.790 94 L CB -0.521 41.687 42.059 0.248 0.000 0.919 94 L HN -0.074 nan 8.230 nan 0.000 0.443 95 Q N -0.721 119.164 119.800 0.141 0.000 2.391 95 Q HA 0.142 4.482 4.340 0.000 0.000 0.211 95 Q C 2.195 178.210 176.000 0.025 0.000 0.908 95 Q CA 0.864 56.711 55.803 0.073 0.000 0.920 95 Q CB 0.067 28.828 28.738 0.039 0.000 1.056 95 Q HN 0.376 nan 8.270 nan 0.000 0.523 96 A N -0.398 122.396 122.820 -0.044 0.000 2.067 96 A HA 0.133 4.454 4.320 0.000 0.000 0.217 96 A C -0.036 177.323 177.584 -0.376 0.000 1.156 96 A CA 0.561 52.446 52.037 -0.254 0.000 0.683 96 A CB 0.090 18.858 19.000 -0.386 0.000 0.808 96 A HN 0.194 nan 8.150 nan 0.000 0.455 97 F N -0.139 119.889 119.950 0.130 0.000 2.507 97 F HA 0.502 5.029 4.527 0.000 0.000 0.327 97 F C -2.224 173.646 175.800 0.116 0.000 1.068 97 F CA -3.274 54.797 58.000 0.119 0.000 0.965 97 F CB 0.928 40.007 39.000 0.131 0.000 1.192 97 F HN -0.139 nan 8.300 nan 0.000 0.476 98 P HA 0.039 nan 4.420 nan 0.000 0.269 98 P C 0.467 177.865 177.300 0.164 0.000 1.209 98 P CA -0.237 62.968 63.100 0.175 0.000 0.776 98 P CB 1.025 32.796 31.700 0.118 0.000 0.876 99 K N 2.129 122.588 120.400 0.098 0.000 2.063 99 K HA -0.150 4.170 4.320 0.000 0.000 0.208 99 K C 2.124 178.772 176.600 0.080 0.000 1.048 99 K CA 2.058 58.398 56.287 0.088 0.000 0.928 99 K CB -0.984 31.547 32.500 0.051 0.000 0.713 99 K HN 0.661 nan 8.250 nan 0.000 0.442 100 G N 1.390 110.224 108.800 0.057 0.000 2.442 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 100 G C 1.373 176.333 174.900 0.100 0.000 1.141 100 G CA 0.776 45.912 45.100 0.060 0.000 0.763 100 G HN 0.302 nan 8.290 nan 0.000 0.554 101 L N 0.675 121.979 121.223 0.134 0.000 2.072 101 L HA 0.136 4.476 4.340 0.000 0.000 0.205 101 L C 2.559 179.478 176.870 0.082 0.000 1.079 101 L CA 1.021 55.939 54.840 0.130 0.000 0.752 101 L CB -0.317 41.837 42.059 0.158 0.000 0.906 101 L HN 0.073 nan 8.230 nan 0.000 0.436 102 I N 0.060 120.696 120.570 0.110 0.000 2.208 102 I HA -0.297 3.873 4.170 0.000 0.000 0.245 102 I C 2.093 178.240 176.117 0.051 0.000 1.097 102 I CA 1.335 62.685 61.300 0.083 0.000 1.363 102 I CB -1.389 36.689 38.000 0.129 0.000 1.051 102 I HN 0.315 nan 8.210 nan 0.000 0.413 103 D N 0.857 121.299 120.400 0.069 0.000 2.123 103 D HA -0.160 4.480 4.640 0.000 0.000 0.196 103 D C 2.384 178.736 176.300 0.086 0.000 0.992 103 D CA 1.024 55.067 54.000 0.072 0.000 0.833 103 D CB -0.279 40.562 40.800 0.070 0.000 0.954 103 D HN 0.311 nan 8.370 nan 0.000 0.455 104 L N 0.559 121.831 121.223 0.082 0.000 2.275 104 L HA -0.027 4.313 4.340 0.000 0.000 0.215 104 L C 2.101 179.027 176.870 0.093 0.000 1.119 104 L CA 0.601 55.492 54.840 0.084 0.000 0.790 104 L CB -0.253 41.856 42.059 0.082 0.000 0.919 104 L HN 0.136 nan 8.230 nan 0.000 0.443 105 I N -5.288 115.333 120.570 0.085 0.000 3.956 105 I HA 0.198 4.368 4.170 0.000 0.000 0.333 105 I C 0.352 176.577 176.117 0.180 0.000 1.302 105 I CA -0.136 61.232 61.300 0.114 0.000 1.122 105 I CB 0.268 38.294 38.000 0.043 0.000 1.013 105 I HN -0.098 nan 8.210 nan 0.000 0.405 106 S N 0.805 116.605 115.700 0.167 0.000 2.509 106 S HA 0.634 5.104 4.470 0.000 0.000 0.297 106 S C -1.273 173.568 174.600 0.403 0.000 1.118 106 S CA -0.318 57.997 58.200 0.192 0.000 1.074 106 S CB 1.509 64.742 63.200 0.054 0.000 1.038 106 S HN 0.376 nan 8.310 nan 0.000 0.498 107 Y N 1.770 122.291 120.300 0.369 0.000 2.424 107 Y HA 0.260 4.810 4.550 0.000 0.000 0.323 107 Y C -0.687 175.443 175.900 0.383 0.000 1.174 107 Y CA -0.895 57.400 58.100 0.325 0.000 1.060 107 Y CB 0.707 39.303 38.460 0.227 0.000 1.314 107 Y HN 0.607 nan 8.280 nan 0.000 0.439 108 K N 4.243 124.465 120.400 -0.297 0.000 3.071 108 K HA -0.205 4.115 4.320 0.000 0.000 0.262 108 K C 0.882 177.488 176.600 0.009 0.000 0.977 108 K CA 1.379 57.522 56.287 -0.241 0.000 0.721 108 K CB -1.762 30.528 32.500 -0.349 0.000 1.293 108 K HN 1.740 nan 8.250 nan 0.000 0.475 109 G N -1.987 106.822 108.800 0.015 0.000 2.184 109 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 109 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 109 G C 0.477 175.341 174.900 -0.060 0.000 0.975 109 G CA 0.806 45.902 45.100 -0.007 0.000 0.642 109 G HN 0.919 nan 8.290 nan 0.000 0.536 110 G N -0.906 107.859 108.800 -0.060 0.000 2.537 110 G HA2 0.740 4.700 3.960 0.000 0.000 0.323 110 G HA3 0.740 4.700 3.960 0.000 0.000 0.323 110 G C -0.629 173.796 174.900 -0.791 0.000 1.207 110 G CA -0.992 43.776 45.100 -0.553 0.000 0.976 110 G HN 0.658 nan 8.290 nan 0.000 0.487 111 I N -0.729 119.174 120.570 -1.112 0.000 2.499 111 I HA 0.307 4.477 4.170 0.000 0.000 0.288 111 I C -0.699 174.952 176.117 -0.777 0.000 1.048 111 I CA -0.521 60.282 61.300 -0.829 0.000 1.062 111 I CB 2.448 39.946 38.000 -0.837 0.000 1.238 111 I HN 0.723 nan 8.210 nan 0.000 0.426 112 W N 3.563 124.844 121.300 -0.032 0.000 2.868 112 W HA 0.203 4.863 4.660 0.000 0.000 0.320 112 W C 0.808 177.371 176.519 0.072 0.000 1.076 112 W CA -0.150 57.226 57.345 0.051 0.000 1.576 112 W CB 0.713 30.211 29.460 0.064 0.000 1.030 112 W HN 0.539 nan 8.180 nan 0.000 0.558 113 S N -0.901 114.946 115.700 0.245 0.000 2.615 113 S HA 0.680 5.150 4.470 0.000 0.000 0.269 113 S C -1.286 173.455 174.600 0.234 0.000 1.161 113 S CA -0.909 57.412 58.200 0.201 0.000 0.817 113 S CB 1.879 65.144 63.200 0.107 0.000 1.131 113 S HN -0.227 nan 8.310 nan 0.000 0.467 114 V N 2.578 122.568 119.914 0.127 0.000 2.334 114 V HA 0.520 4.640 4.120 0.000 0.000 0.281 114 V C -2.479 173.508 176.094 -0.179 0.000 1.016 114 V CA -1.932 60.316 62.300 -0.088 0.000 0.832 114 V CB 1.114 32.781 31.823 -0.260 0.000 0.999 114 V HN 0.805 nan 8.190 nan 0.000 0.439 115 P HA 0.086 nan 4.420 nan 0.000 0.271 115 P C 0.479 177.646 177.300 -0.223 0.000 1.220 115 P CA 0.386 63.302 63.100 -0.307 0.000 0.768 115 P CB 1.821 33.233 31.700 -0.479 0.000 0.848 116 V N 2.247 122.134 119.914 -0.045 0.000 3.471 116 V HA 0.078 4.198 4.120 0.000 0.000 0.258 116 V C 0.325 176.416 176.094 -0.006 0.000 1.192 116 V CA 1.110 63.419 62.300 0.016 0.000 1.116 116 V CB -0.514 31.402 31.823 0.156 0.000 0.792 116 V HN 0.790 nan 8.190 nan 0.000 0.459 117 N N -0.743 117.932 118.700 -0.041 0.000 3.179 117 N HA 0.328 5.068 4.740 0.000 0.000 0.250 117 N C -1.655 173.759 175.510 -0.160 0.000 1.507 117 N CA -0.655 52.333 53.050 -0.103 0.000 0.883 117 N CB 1.079 39.480 38.487 -0.144 0.000 1.435 117 N HN -0.149 nan 8.380 nan 0.000 0.532 118 I N 0.753 121.162 120.570 -0.268 0.000 2.478 118 I HA 0.321 4.491 4.170 0.000 0.000 0.287 118 I C -0.638 175.372 176.117 -0.179 0.000 1.042 118 I CA -0.243 60.865 61.300 -0.320 0.000 1.067 118 I CB 1.110 38.615 38.000 -0.826 0.000 1.233 118 I HN 0.578 nan 8.210 nan 0.000 0.431 119 H N 4.869 123.983 119.070 0.073 0.000 2.533 119 H HA 0.482 5.038 4.556 0.000 0.000 0.343 119 H C -0.412 175.003 175.328 0.145 0.000 1.160 119 H CA -0.561 55.580 56.048 0.155 0.000 1.218 119 H CB 2.554 32.506 29.762 0.317 0.000 1.566 119 H HN 0.428 nan 8.280 nan 0.000 0.522 120 R N 0.762 121.350 120.500 0.147 0.000 2.338 120 R HA 0.190 4.530 4.340 0.000 0.000 0.317 120 R C 0.730 176.938 176.300 -0.153 0.000 0.968 120 R CA -0.212 55.768 56.100 -0.199 0.000 0.849 120 R CB 1.128 31.018 30.300 -0.683 0.000 1.128 120 R HN 0.590 nan 8.270 nan 0.000 0.448 121 S N 2.768 118.414 115.700 -0.090 0.000 2.388 121 S HA -0.081 4.389 4.470 0.000 0.000 0.223 121 S C 0.678 175.269 174.600 -0.015 0.000 1.034 121 S CA 0.723 58.914 58.200 -0.016 0.000 0.963 121 S CB 0.029 63.206 63.200 -0.038 0.000 0.827 121 S HN 0.794 nan 8.310 nan 0.000 0.481 122 N N 2.246 120.864 118.700 -0.137 0.000 3.298 122 N HA 0.168 4.908 4.740 0.000 0.000 0.292 122 N C -0.972 174.437 175.510 -0.169 0.000 1.271 122 N CA -0.126 52.846 53.050 -0.130 0.000 1.184 122 N CB 0.362 38.748 38.487 -0.169 0.000 1.452 122 N HN 0.141 nan 8.380 nan 0.000 0.534 123 V N 1.109 120.918 119.914 -0.175 0.000 2.604 123 V HA 0.406 4.526 4.120 0.000 0.000 0.305 123 V C 0.047 175.869 176.094 -0.453 0.000 1.043 123 V CA -0.886 61.177 62.300 -0.395 0.000 0.888 123 V CB 1.986 33.415 31.823 -0.656 0.000 0.995 123 V HN 0.513 nan 8.190 nan 0.000 0.429 124 M N 4.870 124.223 119.600 -0.411 0.000 2.129 124 M HA 0.507 4.987 4.480 0.000 0.000 0.348 124 M C -1.765 174.427 176.300 -0.180 0.000 1.116 124 M CA -0.187 55.010 55.300 -0.172 0.000 1.022 124 M CB 0.955 33.541 32.600 -0.022 0.000 1.599 124 M HN 0.695 nan 8.290 nan 0.000 0.449 125 W N 5.883 127.395 121.300 0.353 0.000 2.551 125 W HA 0.603 5.263 4.660 0.000 0.000 0.330 125 W C -0.926 175.873 176.519 0.468 0.000 1.063 125 W CA -0.187 57.347 57.345 0.316 0.000 1.222 125 W CB 0.726 30.286 29.460 0.167 0.000 1.349 125 W HN 0.627 nan 8.180 nan 0.000 0.536 126 Y N -0.911 119.704 120.300 0.527 0.000 2.725 126 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 126 Y C -1.563 174.531 175.900 0.323 0.000 1.242 126 Y CA -2.173 56.151 58.100 0.375 0.000 1.059 126 Y CB 0.848 39.523 38.460 0.358 0.000 1.306 126 Y HN 0.193 nan 8.280 nan 0.000 0.454 127 L N 2.888 124.343 121.223 0.386 0.000 2.280 127 L HA 0.418 4.758 4.340 0.000 0.000 0.287 127 L C -1.820 175.219 176.870 0.283 0.000 1.023 127 L CA -1.949 53.030 54.840 0.232 0.000 0.819 127 L CB 1.652 43.794 42.059 0.139 0.000 1.212 127 L HN 0.496 nan 8.230 nan 0.000 0.420 128 P HA -0.181 nan 4.420 nan 0.000 0.218 128 P C 1.294 178.658 177.300 0.106 0.000 1.149 128 P CA 1.192 64.452 63.100 0.268 0.000 0.817 128 P CB 0.431 32.205 31.700 0.123 0.000 0.785 129 A N 0.736 123.569 122.820 0.021 0.000 1.873 129 A HA -0.163 4.157 4.320 0.000 0.000 0.215 129 A C 2.273 179.761 177.584 -0.159 0.000 1.186 129 A CA 1.508 53.510 52.037 -0.059 0.000 0.616 129 A CB -0.922 18.035 19.000 -0.071 0.000 0.823 129 A HN 0.015 nan 8.150 nan 0.000 0.442 130 K N 0.042 120.304 120.400 -0.230 0.000 2.009 130 K HA -0.091 4.229 4.320 0.000 0.000 0.210 130 K C 1.972 178.273 176.600 -0.499 0.000 1.049 130 K CA 1.334 57.249 56.287 -0.620 0.000 0.929 130 K CB -0.832 31.270 32.500 -0.663 0.000 0.714 130 K HN 0.548 nan 8.250 nan 0.000 0.440 131 L N 0.909 122.106 121.223 -0.043 0.000 2.042 131 L HA -0.223 4.117 4.340 0.000 0.000 0.210 131 L C 2.522 179.440 176.870 0.079 0.000 1.076 131 L CA 1.541 56.473 54.840 0.152 0.000 0.749 131 L CB -0.524 41.597 42.059 0.102 0.000 0.893 131 L HN 0.235 nan 8.230 nan 0.000 0.432 132 K N 0.054 120.455 120.400 0.001 0.000 2.057 132 K HA -0.108 4.212 4.320 0.000 0.000 0.207 132 K C 2.132 178.714 176.600 -0.030 0.000 1.049 132 K CA 1.279 57.562 56.287 -0.006 0.000 0.931 132 K CB -0.419 32.071 32.500 -0.017 0.000 0.714 132 K HN 0.384 nan 8.250 nan 0.000 0.440 133 G N 0.167 108.892 108.800 -0.125 0.000 2.432 133 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 133 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 133 G C 0.794 175.656 174.900 -0.064 0.000 1.135 133 G CA 0.291 45.296 45.100 -0.158 0.000 0.767 133 G HN 0.294 nan 8.290 nan 0.000 0.550 134 W N 0.383 121.671 121.300 -0.020 0.000 3.180 134 W HA 0.303 4.963 4.660 -0.000 0.000 0.254 134 W C 1.679 178.185 176.519 -0.021 0.000 1.318 134 W CA 0.132 57.461 57.345 -0.026 0.000 1.608 134 W CB -0.530 28.904 29.460 -0.045 0.000 1.124 134 W HN 0.369 nan 8.180 nan 0.000 0.694 135 G N 1.269 110.170 108.800 0.167 0.000 2.221 135 G HA2 -0.193 3.767 3.960 0.000 0.000 0.265 135 G HA3 -0.193 3.767 3.960 0.000 0.000 0.265 135 G C -0.200 174.755 174.900 0.091 0.000 1.041 135 G CA 0.387 45.546 45.100 0.098 0.000 0.807 135 G HN 0.326 nan 8.290 nan 0.000 0.502 136 V N -3.355 116.631 119.914 0.119 0.000 2.680 136 V HA 0.836 4.956 4.120 0.000 0.000 0.309 136 V C 0.001 176.133 176.094 0.064 0.000 1.052 136 V CA -1.917 60.437 62.300 0.089 0.000 0.908 136 V CB 1.971 33.862 31.823 0.113 0.000 1.001 136 V HN 0.145 nan 8.190 nan 0.000 0.431 137 N N 2.658 121.371 118.700 0.022 0.000 2.463 137 N HA 0.544 5.284 4.740 0.000 0.000 0.270 137 N C -2.793 172.683 175.510 -0.056 0.000 1.205 137 N CA -1.666 51.370 53.050 -0.024 0.000 0.974 137 N CB 0.611 39.075 38.487 -0.037 0.000 1.197 137 N HN 0.546 nan 8.380 nan 0.000 0.504 138 P HA 0.173 nan 4.420 nan 0.000 0.267 138 P C -2.366 174.805 177.300 -0.215 0.000 1.209 138 P CA -0.719 62.217 63.100 -0.275 0.000 0.763 138 P CB -0.263 31.163 31.700 -0.457 0.000 0.816 139 P HA 0.183 nan 4.420 nan 0.000 0.271 139 P C 0.351 177.488 177.300 -0.271 0.000 1.216 139 P CA -0.001 62.950 63.100 -0.248 0.000 0.771 139 P CB 1.178 32.716 31.700 -0.270 0.000 0.864 140 R N 0.611 120.984 120.500 -0.213 0.000 2.290 140 R HA 0.124 4.465 4.340 0.000 0.000 0.197 140 R C 0.810 176.955 176.300 -0.259 0.000 0.913 140 R CA 0.602 56.575 56.100 -0.213 0.000 1.040 140 R CB 0.246 30.465 30.300 -0.135 0.000 0.992 140 R HN 0.632 nan 8.270 nan 0.000 0.500 141 T N -4.967 109.431 114.554 -0.260 0.000 2.883 141 T HA 0.203 4.553 4.350 0.000 0.000 0.296 141 T C 0.179 174.721 174.700 -0.263 0.000 1.117 141 T CA -0.929 61.020 62.100 -0.251 0.000 1.006 141 T CB 1.060 69.876 68.868 -0.087 0.000 1.191 141 T HN 0.157 nan 8.240 nan 0.000 0.508 142 W N 0.381 121.659 121.300 -0.036 0.000 2.436 142 W HA 0.048 4.708 4.660 0.000 0.000 0.284 142 W C 1.748 178.309 176.519 0.069 0.000 1.225 142 W CA 0.589 57.927 57.345 -0.013 0.000 1.271 142 W CB -0.127 29.288 29.460 -0.075 0.000 1.114 142 W HN 0.733 nan 8.180 nan 0.000 0.559 143 D N 0.430 120.965 120.400 0.225 0.000 2.104 143 D HA -0.172 4.468 4.640 0.000 0.000 0.194 143 D C 1.766 178.135 176.300 0.114 0.000 0.994 143 D CA 1.509 55.600 54.000 0.151 0.000 0.830 143 D CB -0.414 40.440 40.800 0.091 0.000 0.959 143 D HN 0.181 nan 8.370 nan 0.000 0.452 144 K N -0.358 120.079 120.400 0.062 0.000 2.097 144 K HA -0.090 4.230 4.320 0.000 0.000 0.205 144 K C 2.062 178.672 176.600 0.017 0.000 1.050 144 K CA 0.400 56.696 56.287 0.014 0.000 0.938 144 K CB -0.233 32.244 32.500 -0.038 0.000 0.718 144 K HN 0.104 nan 8.250 nan 0.000 0.442 145 F N 1.788 121.673 119.950 -0.109 0.000 2.102 145 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 145 F C 1.707 177.519 175.800 0.021 0.000 1.105 145 F CA 1.358 59.282 58.000 -0.127 0.000 1.239 145 F CB -0.093 38.822 39.000 -0.142 0.000 0.991 145 F HN -0.119 nan 8.300 nan 0.000 0.474 146 L N -0.043 121.357 121.223 0.295 0.000 2.046 146 L HA -0.183 4.157 4.340 0.000 0.000 0.208 146 L C 2.845 179.731 176.870 0.027 0.000 1.077 146 L CA 1.132 56.081 54.840 0.182 0.000 0.747 146 L CB -1.235 40.960 42.059 0.226 0.000 0.896 146 L HN 0.255 nan 8.230 nan 0.000 0.432 147 A N -0.409 122.426 122.820 0.025 0.000 1.883 147 A HA -0.216 4.104 4.320 0.000 0.000 0.217 147 A C 2.377 179.933 177.584 -0.047 0.000 1.186 147 A CA 2.455 54.488 52.037 -0.006 0.000 0.624 147 A CB -0.984 18.018 19.000 0.004 0.000 0.822 147 A HN 0.381 nan 8.150 nan 0.000 0.444 148 T N -0.951 113.554 114.554 -0.081 0.000 2.821 148 T HA -0.163 4.187 4.350 0.000 0.000 0.267 148 T C 1.874 176.496 174.700 -0.130 0.000 1.046 148 T CA 1.492 63.538 62.100 -0.090 0.000 1.139 148 T CB -0.620 68.204 68.868 -0.074 0.000 0.871 148 T HN 0.571 nan 8.240 nan 0.000 0.454 149 C N 1.408 120.583 119.300 -0.209 0.000 2.425 149 C HA -0.032 4.428 4.460 0.000 0.000 0.277 149 C C 2.938 177.849 174.990 -0.131 0.000 1.280 149 C CA 0.331 59.228 59.018 -0.201 0.000 1.744 149 C CB -0.906 26.681 27.740 -0.255 0.000 1.989 149 C HN 0.502 nan 8.230 nan 0.000 0.491 150 Q N 0.412 120.160 119.800 -0.087 0.000 2.050 150 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 150 Q C 2.279 178.234 176.000 -0.075 0.000 0.980 150 Q CA 1.965 57.732 55.803 -0.061 0.000 0.840 150 Q CB -1.175 27.545 28.738 -0.030 0.000 0.898 150 Q HN 0.636 nan 8.270 nan 0.000 0.424 151 T N 2.018 116.526 114.554 -0.078 0.000 2.684 151 T HA -0.125 4.225 4.350 0.000 0.000 0.267 151 T C 2.064 176.684 174.700 -0.134 0.000 1.036 151 T CA 1.079 63.131 62.100 -0.080 0.000 1.148 151 T CB -0.291 68.541 68.868 -0.059 0.000 0.863 151 T HN 0.170 nan 8.240 nan 0.000 0.436 152 L N 0.236 121.335 121.223 -0.207 0.000 2.093 152 L HA -0.070 4.270 4.340 0.000 0.000 0.208 152 L C 2.656 179.356 176.870 -0.284 0.000 1.085 152 L CA 1.276 55.898 54.840 -0.363 0.000 0.755 152 L CB -0.417 41.334 42.059 -0.515 0.000 0.904 152 L HN 0.216 nan 8.230 nan 0.000 0.435 153 K N -0.177 120.112 120.400 -0.185 0.000 2.057 153 K HA -0.216 4.104 4.320 0.000 0.000 0.207 153 K C 2.145 178.689 176.600 -0.094 0.000 1.049 153 K CA 1.356 57.569 56.287 -0.125 0.000 0.931 153 K CB -0.133 32.318 32.500 -0.082 0.000 0.714 153 K HN 0.318 nan 8.250 nan 0.000 0.440 154 Q N 0.692 120.443 119.800 -0.083 0.000 2.234 154 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 154 Q C 1.152 177.122 176.000 -0.051 0.000 0.980 154 Q CA 1.306 57.076 55.803 -0.055 0.000 0.869 154 Q CB 0.151 28.863 28.738 -0.042 0.000 0.912 154 Q HN 0.184 nan 8.270 nan 0.000 0.436 155 K N -1.161 119.190 120.400 -0.082 0.000 2.417 155 K HA 0.131 4.451 4.320 0.000 0.000 0.196 155 K C 0.597 177.170 176.600 -0.046 0.000 1.023 155 K CA 0.549 56.804 56.287 -0.054 0.000 1.122 155 K CB 0.825 33.282 32.500 -0.072 0.000 0.850 155 K HN 0.311 nan 8.250 nan 0.000 0.521 156 G N 1.676 110.437 108.800 -0.066 0.000 2.159 156 G HA2 -0.217 3.743 3.960 0.000 0.000 0.227 156 G HA3 -0.217 3.743 3.960 0.000 0.000 0.227 156 G C -0.346 174.516 174.900 -0.062 0.000 0.986 156 G CA -0.448 44.628 45.100 -0.040 0.000 0.651 156 G HN 0.212 nan 8.290 nan 0.000 0.523 157 L N 1.496 122.628 121.223 -0.151 0.000 2.288 157 L HA 0.641 4.981 4.340 0.000 0.000 0.283 157 L C 1.397 178.185 176.870 -0.136 0.000 1.072 157 L CA 0.226 54.956 54.840 -0.183 0.000 0.862 157 L CB 0.788 42.594 42.059 -0.422 0.000 1.245 157 L HN 0.318 nan 8.230 nan 0.000 0.432 158 E N 3.659 123.816 120.200 -0.071 0.000 2.077 158 E HA -0.052 4.298 4.350 0.000 0.000 0.193 158 E C 0.267 176.844 176.600 -0.038 0.000 0.989 158 E CA 1.166 57.539 56.400 -0.045 0.000 0.800 158 E CB 0.253 29.941 29.700 -0.020 0.000 0.746 158 E HN 0.715 nan 8.360 nan 0.000 0.452 159 A N 0.463 123.263 122.820 -0.033 0.000 2.978 159 A HA 0.333 4.653 4.320 0.000 0.000 0.341 159 A C -2.244 175.335 177.584 -0.008 0.000 1.105 159 A CA -1.211 50.825 52.037 -0.002 0.000 0.819 159 A CB 0.657 19.670 19.000 0.022 0.000 1.080 159 A HN 0.056 nan 8.150 nan 0.000 0.476 160 P HA -0.063 nan 4.420 nan 0.000 0.222 160 P C 0.345 177.702 177.300 0.096 0.000 1.147 160 P CA 0.633 63.681 63.100 -0.086 0.000 0.790 160 P CB 0.136 31.745 31.700 -0.152 0.000 0.780 161 L N -0.296 121.053 121.223 0.209 0.000 2.275 161 L HA 0.611 4.951 4.340 0.000 0.000 0.288 161 L C -0.264 176.748 176.870 0.236 0.000 1.046 161 L CA -1.255 53.797 54.840 0.353 0.000 0.805 161 L CB 0.562 42.903 42.059 0.469 0.000 1.193 161 L HN -0.172 nan 8.230 nan 0.000 0.426 162 A N 5.321 128.289 122.820 0.247 0.000 2.363 162 A HA 0.664 4.984 4.320 0.000 0.000 0.270 162 A C -0.959 176.731 177.584 0.177 0.000 1.121 162 A CA -0.324 51.823 52.037 0.183 0.000 0.800 162 A CB 0.571 19.681 19.000 0.184 0.000 1.052 162 A HN 0.763 nan 8.150 nan 0.000 0.493 163 L N 1.585 122.881 121.223 0.122 0.000 2.518 163 L HA 0.800 5.140 4.340 0.000 0.000 0.257 163 L C 0.273 177.172 176.870 0.048 0.000 0.980 163 L CA 0.445 55.343 54.840 0.096 0.000 0.837 163 L CB 1.970 44.090 42.059 0.102 0.000 1.410 163 L HN 0.931 nan 8.230 nan 0.000 0.410 164 G N 1.002 109.802 108.800 0.001 0.000 3.211 164 G HA2 0.446 4.406 3.960 0.000 0.000 0.167 164 G HA3 0.446 4.406 3.960 0.000 0.000 0.167 164 G C -0.845 174.018 174.900 -0.061 0.000 1.212 164 G CA -0.083 44.995 45.100 -0.036 0.000 0.928 164 G HN 0.814 nan 8.290 nan 0.000 0.607 165 E N 0.041 120.184 120.200 -0.095 0.000 2.455 165 E HA -0.049 4.301 4.350 0.000 0.000 0.259 165 E C 1.066 177.622 176.600 -0.074 0.000 1.245 165 E CA 0.018 56.383 56.400 -0.057 0.000 1.013 165 E CB 0.498 30.198 29.700 -0.001 0.000 0.978 165 E HN 0.455 nan 8.360 nan 0.000 0.479 166 N N 1.410 120.133 118.700 0.038 0.000 2.073 166 N HA -0.250 4.490 4.740 0.000 0.000 0.199 166 N C 1.709 177.312 175.510 0.156 0.000 1.023 166 N CA 2.579 55.691 53.050 0.103 0.000 0.880 166 N CB -0.447 38.111 38.487 0.117 0.000 1.052 166 N HN 0.879 nan 8.380 nan 0.000 0.449 167 W N 1.454 122.834 121.300 0.134 0.000 2.374 167 W HA -0.116 4.544 4.660 0.000 0.000 0.288 167 W C 1.858 178.528 176.519 0.251 0.000 1.218 167 W CA 1.700 59.137 57.345 0.154 0.000 1.245 167 W CB -1.344 28.172 29.460 0.094 0.000 1.126 167 W HN 0.135 nan 8.180 nan 0.000 0.545 168 T N -0.378 113.832 114.554 -0.572 0.000 2.951 168 T HA -0.186 4.164 4.350 0.000 0.000 0.268 168 T C 1.724 176.471 174.700 0.079 0.000 1.073 168 T CA 1.702 63.521 62.100 -0.469 0.000 1.134 168 T CB -0.493 68.016 68.868 -0.597 0.000 0.884 168 T HN 0.363 nan 8.240 nan 0.000 0.479 169 Q N 0.733 120.623 119.800 0.150 0.000 2.083 169 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 169 Q C 2.707 178.967 176.000 0.434 0.000 0.969 169 Q CA 1.321 57.331 55.803 0.346 0.000 0.838 169 Q CB -0.231 28.710 28.738 0.337 0.000 0.900 169 Q HN 0.655 nan 8.270 nan 0.000 0.436 170 Q N -0.192 119.826 119.800 0.363 0.000 2.096 170 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 170 Q C 1.884 178.153 176.000 0.449 0.000 0.982 170 Q CA 1.619 57.663 55.803 0.403 0.000 0.850 170 Q CB -0.228 28.770 28.738 0.434 0.000 0.901 170 Q HN 0.509 nan 8.270 nan 0.000 0.422 171 H N 0.427 119.727 119.070 0.383 0.000 2.319 171 H HA -0.170 4.386 4.556 0.000 0.000 0.299 171 H C 1.991 177.498 175.328 0.298 0.000 1.092 171 H CA 1.575 57.859 56.048 0.395 0.000 1.302 171 H CB -0.048 30.005 29.762 0.484 0.000 1.373 171 H HN 0.174 nan 8.280 nan 0.000 0.497 172 L N -0.272 121.235 121.223 0.472 0.000 2.012 172 L HA -0.173 4.167 4.340 0.000 0.000 0.210 172 L C 2.194 179.206 176.870 0.237 0.000 1.073 172 L CA 2.144 57.209 54.840 0.374 0.000 0.748 172 L CB -1.039 41.275 42.059 0.426 0.000 0.891 172 L HN 0.532 nan 8.230 nan 0.000 0.431 173 W N 1.228 122.518 121.300 -0.016 0.000 2.338 173 W HA -0.267 4.393 4.660 0.000 0.000 0.304 173 W C 2.496 178.847 176.519 -0.280 0.000 1.212 173 W CA 2.454 59.505 57.345 -0.490 0.000 1.264 173 W CB -0.148 28.770 29.460 -0.904 0.000 1.142 173 W HN 0.542 nan 8.180 nan 0.000 0.512 174 E N -0.947 119.287 120.200 0.057 0.000 2.150 174 E HA -0.171 4.179 4.350 0.000 0.000 0.193 174 E C 2.067 178.375 176.600 -0.486 0.000 0.985 174 E CA 1.639 57.930 56.400 -0.182 0.000 0.814 174 E CB -0.847 28.876 29.700 0.039 0.000 0.752 174 E HN 0.113 nan 8.360 nan 0.000 0.466 175 S N 0.583 116.116 115.700 -0.277 0.000 2.368 175 S HA -0.108 4.362 4.470 0.000 0.000 0.225 175 S C 2.084 176.588 174.600 -0.161 0.000 1.030 175 S CA 1.194 59.287 58.200 -0.179 0.000 0.999 175 S CB -0.157 63.068 63.200 0.043 0.000 0.844 175 S HN 0.191 nan 8.310 nan 0.000 0.459 176 V N 1.997 121.716 119.914 -0.326 0.000 2.295 176 V HA -0.207 3.913 4.120 0.000 0.000 0.246 176 V C 2.629 178.384 176.094 -0.565 0.000 1.049 176 V CA 1.737 63.699 62.300 -0.563 0.000 1.024 176 V CB -1.236 30.112 31.823 -0.792 0.000 0.648 176 V HN 0.535 nan 8.190 nan 0.000 0.447 177 A N -0.082 122.224 122.820 -0.856 0.000 1.908 177 A HA -0.221 4.099 4.320 0.000 0.000 0.218 177 A C 2.179 179.555 177.584 -0.348 0.000 1.181 177 A CA 2.192 53.790 52.037 -0.731 0.000 0.627 177 A CB -0.625 17.750 19.000 -1.042 0.000 0.818 177 A HN 0.461 nan 8.150 nan 0.000 0.445 178 L N -0.300 120.645 121.223 -0.463 0.000 2.046 178 L HA -0.064 4.276 4.340 0.000 0.000 0.208 178 L C 2.622 179.395 176.870 -0.161 0.000 1.077 178 L CA 2.213 56.826 54.840 -0.378 0.000 0.747 178 L CB -0.789 40.915 42.059 -0.592 0.000 0.896 178 L HN 0.341 nan 8.230 nan 0.000 0.432 179 A N -1.308 121.454 122.820 -0.097 0.000 1.898 179 A HA -0.109 4.211 4.320 0.000 0.000 0.216 179 A C 2.245 179.838 177.584 0.015 0.000 1.181 179 A CA 1.872 53.926 52.037 0.028 0.000 0.620 179 A CB -1.001 18.167 19.000 0.280 0.000 0.819 179 A HN 0.290 nan 8.150 nan 0.000 0.442 180 V N -0.194 119.694 119.914 -0.044 0.000 2.379 180 V HA -0.175 3.945 4.120 0.000 0.000 0.245 180 V C 2.456 178.533 176.094 -0.028 0.000 1.044 180 V CA 1.814 64.088 62.300 -0.042 0.000 1.036 180 V CB -0.538 31.220 31.823 -0.108 0.000 0.664 180 V HN 0.538 nan 8.190 nan 0.000 0.453 181 L N -0.641 120.563 121.223 -0.032 0.000 2.249 181 L HA 0.390 4.730 4.340 0.000 0.000 0.207 181 L C 1.217 178.100 176.870 0.021 0.000 1.090 181 L CA 0.796 55.637 54.840 0.001 0.000 0.802 181 L CB -0.514 41.566 42.059 0.035 0.000 0.947 181 L HN 0.549 nan 8.230 nan 0.000 0.453 182 G N 0.004 108.816 108.800 0.020 0.000 2.758 182 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 182 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 182 G C -2.163 172.786 174.900 0.082 0.000 1.389 182 G CA -0.351 44.766 45.100 0.029 0.000 0.845 182 G HN 0.009 nan 8.290 nan 0.000 0.572 183 P HA -0.042 nan 4.420 nan 0.000 0.217 183 P C 1.065 178.474 177.300 0.182 0.000 1.150 183 P CA 1.697 64.886 63.100 0.148 0.000 0.832 183 P CB 0.113 31.870 31.700 0.096 0.000 0.787 184 D N 0.081 120.541 120.400 0.100 0.000 2.084 184 D HA -0.136 4.504 4.640 0.000 0.000 0.194 184 D C 1.677 178.002 176.300 0.042 0.000 0.990 184 D CA 1.179 55.218 54.000 0.065 0.000 0.826 184 D CB -0.743 40.075 40.800 0.029 0.000 0.971 184 D HN 0.088 nan 8.370 nan 0.000 0.453 185 D N -0.330 120.089 120.400 0.032 0.000 2.224 185 D HA -0.105 4.535 4.640 0.000 0.000 0.205 185 D C 1.824 178.099 176.300 -0.042 0.000 0.965 185 D CA 0.187 54.168 54.000 -0.031 0.000 0.852 185 D CB -0.241 40.537 40.800 -0.036 0.000 0.947 185 D HN 0.372 nan 8.370 nan 0.000 0.494 186 W N 2.008 123.250 121.300 -0.096 0.000 2.333 186 W HA -0.236 4.424 4.660 0.000 0.000 0.316 186 W C 1.395 177.900 176.519 -0.024 0.000 1.215 186 W CA 1.052 58.362 57.345 -0.058 0.000 1.278 186 W CB -0.336 29.143 29.460 0.032 0.000 1.154 186 W HN -0.066 nan 8.180 nan 0.000 0.486 187 N N 1.002 119.725 118.700 0.038 0.000 2.149 187 N HA -0.201 4.539 4.740 0.000 0.000 0.188 187 N C 1.151 176.547 175.510 -0.189 0.000 1.019 187 N CA 1.705 54.749 53.050 -0.010 0.000 0.857 187 N CB -1.079 37.466 38.487 0.096 0.000 0.997 187 N HN 0.231 nan 8.380 nan 0.000 0.426 188 N N 0.735 119.296 118.700 -0.231 0.000 2.381 188 N HA -0.005 4.735 4.740 0.000 0.000 0.182 188 N C 1.715 176.923 175.510 -0.503 0.000 1.025 188 N CA 0.206 53.089 53.050 -0.279 0.000 0.888 188 N CB -0.166 38.201 38.487 -0.200 0.000 0.965 188 N HN 0.326 nan 8.380 nan 0.000 0.438 189 L N -1.236 119.471 121.223 -0.860 0.000 2.083 189 L HA -0.122 4.218 4.340 0.000 0.000 0.209 189 L C 1.566 177.688 176.870 -1.248 0.000 1.083 189 L CA 1.228 55.240 54.840 -1.380 0.000 0.752 189 L CB -0.348 40.414 42.059 -2.161 0.000 0.899 189 L HN 0.260 nan 8.230 nan 0.000 0.433 190 W N -0.112 120.926 121.300 -0.438 0.000 3.077 190 W HA -0.007 4.653 4.660 0.000 0.000 0.266 190 W C 1.821 178.204 176.519 -0.227 0.000 1.300 190 W CA -0.021 57.111 57.345 -0.355 0.000 1.586 190 W CB -0.232 28.998 29.460 -0.384 0.000 1.103 190 W HN 0.305 nan 8.180 nan 0.000 0.652 191 N N -0.179 118.462 118.700 -0.099 0.000 2.205 191 N HA 0.221 4.961 4.740 0.000 0.000 0.201 191 N C 1.383 176.835 175.510 -0.095 0.000 1.128 191 N CA 0.577 53.591 53.050 -0.061 0.000 0.867 191 N CB 0.154 38.616 38.487 -0.041 0.000 0.996 191 N HN 0.052 nan 8.380 nan 0.000 0.503 192 G N 0.494 109.193 108.800 -0.169 0.000 2.176 192 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 192 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 192 G C 0.938 175.750 174.900 -0.147 0.000 0.979 192 G CA 0.547 45.559 45.100 -0.146 0.000 0.641 192 G HN 0.430 nan 8.290 nan 0.000 0.530 193 K N -1.081 119.222 120.400 -0.162 0.000 2.217 193 K HA 0.196 4.517 4.320 0.000 0.000 0.202 193 K C 0.810 177.316 176.600 -0.157 0.000 1.051 193 K CA 0.836 57.045 56.287 -0.131 0.000 0.952 193 K CB 0.159 32.593 32.500 -0.109 0.000 0.736 193 K HN 0.379 nan 8.250 nan 0.000 0.453 194 L N 1.661 122.738 121.223 -0.244 0.000 2.325 194 L HA 0.228 4.569 4.340 0.000 0.000 0.281 194 L C -0.947 175.722 176.870 -0.335 0.000 1.004 194 L CA -0.599 54.085 54.840 -0.259 0.000 0.823 194 L CB 1.192 43.073 42.059 -0.295 0.000 1.236 194 L HN -0.218 nan 8.230 nan 0.000 0.415 195 K N 4.259 124.538 120.400 -0.202 0.000 2.237 195 K HA 0.133 4.453 4.320 0.000 0.000 0.270 195 K C 0.798 177.304 176.600 -0.156 0.000 1.015 195 K CA 0.015 56.221 56.287 -0.134 0.000 0.949 195 K CB 0.460 32.953 32.500 -0.011 0.000 0.976 195 K HN 0.556 nan 8.250 nan 0.000 0.472 196 F N 0.694 120.635 119.950 -0.016 0.000 2.333 196 F HA -0.180 4.347 4.527 0.000 0.000 0.300 196 F C 2.258 178.129 175.800 0.119 0.000 1.083 196 F CA 1.424 59.476 58.000 0.086 0.000 1.395 196 F CB -0.447 38.648 39.000 0.160 0.000 1.056 196 F HN 0.570 nan 8.300 nan 0.000 0.529 197 T N -3.607 111.080 114.554 0.222 0.000 3.100 197 T HA -0.053 4.297 4.350 0.000 0.000 0.253 197 T C 0.686 175.443 174.700 0.095 0.000 1.118 197 T CA -0.191 61.997 62.100 0.146 0.000 1.058 197 T CB -0.374 68.555 68.868 0.102 0.000 0.953 197 T HN 0.102 nan 8.240 nan 0.000 0.515 198 D N 2.795 123.232 120.400 0.061 0.000 2.488 198 D HA 0.034 4.674 4.640 0.000 0.000 0.238 198 D C -1.518 174.816 176.300 0.056 0.000 1.138 198 D CA -1.481 52.537 54.000 0.030 0.000 0.873 198 D CB 1.550 42.338 40.800 -0.019 0.000 1.183 198 D HN 0.008 nan 8.370 nan 0.000 0.458 199 P HA -0.167 nan 4.420 nan 0.000 0.217 199 P C 1.033 178.371 177.300 0.063 0.000 1.148 199 P CA 1.541 64.677 63.100 0.061 0.000 0.828 199 P CB 0.239 31.965 31.700 0.044 0.000 0.783 200 K N -0.629 119.793 120.400 0.037 0.000 2.063 200 K HA -0.098 4.222 4.320 0.000 0.000 0.208 200 K C 2.124 178.748 176.600 0.039 0.000 1.048 200 K CA 1.665 57.967 56.287 0.024 0.000 0.928 200 K CB -0.620 31.877 32.500 -0.005 0.000 0.713 200 K HN 0.086 nan 8.250 nan 0.000 0.442 201 A N 0.909 123.763 122.820 0.056 0.000 1.970 201 A HA -0.043 4.277 4.320 0.000 0.000 0.216 201 A C 2.326 180.073 177.584 0.273 0.000 1.170 201 A CA 0.796 52.901 52.037 0.114 0.000 0.645 201 A CB -0.361 18.685 19.000 0.077 0.000 0.816 201 A HN 0.050 nan 8.150 nan 0.000 0.447 202 V N 0.306 120.377 119.914 0.263 0.000 2.407 202 V HA -0.266 3.854 4.120 0.000 0.000 0.248 202 V C 2.587 178.860 176.094 0.298 0.000 1.055 202 V CA 2.246 64.747 62.300 0.335 0.000 1.049 202 V CB -0.855 31.094 31.823 0.210 0.000 0.662 202 V HN 0.687 nan 8.190 nan 0.000 0.455 203 R N 0.389 120.993 120.500 0.173 0.000 2.127 203 R HA -0.176 4.164 4.340 0.000 0.000 0.238 203 R C 2.253 178.599 176.300 0.077 0.000 1.134 203 R CA 1.518 57.690 56.100 0.119 0.000 0.975 203 R CB -0.415 29.926 30.300 0.067 0.000 0.865 203 R HN 0.498 nan 8.270 nan 0.000 0.447 204 A N 0.194 123.024 122.820 0.018 0.000 1.908 204 A HA -0.186 4.134 4.320 0.000 0.000 0.218 204 A C 1.749 179.246 177.584 -0.145 0.000 1.181 204 A CA 1.416 53.335 52.037 -0.197 0.000 0.627 204 A CB -0.958 17.803 19.000 -0.398 0.000 0.818 204 A HN 0.596 nan 8.150 nan 0.000 0.445 205 W N 0.044 121.428 121.300 0.140 0.000 2.388 205 W HA -0.042 4.618 4.660 0.000 0.000 0.294 205 W C 2.318 178.938 176.519 0.168 0.000 1.212 205 W CA 1.075 58.491 57.345 0.119 0.000 1.271 205 W CB -0.184 29.282 29.460 0.010 0.000 1.126 205 W HN 0.420 nan 8.180 nan 0.000 0.535 206 E N 0.098 120.506 120.200 0.347 0.000 2.051 206 E HA -0.213 4.137 4.350 0.000 0.000 0.192 206 E C 2.090 178.797 176.600 0.178 0.000 0.991 206 E CA 1.840 58.395 56.400 0.259 0.000 0.799 206 E CB -0.567 29.243 29.700 0.183 0.000 0.748 206 E HN 0.089 nan 8.360 nan 0.000 0.449 207 V N 1.099 121.062 119.914 0.081 0.000 2.358 207 V HA -0.238 3.882 4.120 0.000 0.000 0.246 207 V C 2.039 178.098 176.094 -0.058 0.000 1.047 207 V CA 1.673 63.957 62.300 -0.026 0.000 1.035 207 V CB -0.536 31.197 31.823 -0.149 0.000 0.658 207 V HN 0.230 nan 8.190 nan 0.000 0.452 208 F N 2.201 122.034 119.950 -0.196 0.000 2.126 208 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 208 F C 2.203 178.057 175.800 0.090 0.000 1.096 208 F CA 1.706 59.610 58.000 -0.161 0.000 1.255 208 F CB -0.944 37.979 39.000 -0.130 0.000 0.997 208 F HN 0.147 nan 8.300 nan 0.000 0.479 209 G N 0.014 108.981 108.800 0.278 0.000 2.440 209 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 209 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 209 G C 1.834 176.779 174.900 0.075 0.000 1.154 209 G CA 0.915 46.186 45.100 0.285 0.000 0.767 209 G HN 0.354 nan 8.290 nan 0.000 0.552 210 R N -0.391 120.148 120.500 0.065 0.000 2.075 210 R HA 0.018 4.358 4.340 0.000 0.000 0.232 210 R C 2.680 179.003 176.300 0.038 0.000 1.126 210 R CA 1.065 57.196 56.100 0.053 0.000 0.963 210 R CB -0.501 29.842 30.300 0.072 0.000 0.858 210 R HN 0.291 nan 8.270 nan 0.000 0.435 211 V N 1.093 120.982 119.914 -0.042 0.000 2.343 211 V HA -0.208 3.912 4.120 0.000 0.000 0.247 211 V C 2.108 178.180 176.094 -0.037 0.000 1.051 211 V CA 1.304 63.590 62.300 -0.024 0.000 1.036 211 V CB -0.409 31.209 31.823 -0.342 0.000 0.654 211 V HN 0.201 nan 8.190 nan 0.000 0.451 212 L N 0.271 121.369 121.223 -0.207 0.000 2.127 212 L HA -0.195 4.146 4.340 0.000 0.000 0.211 212 L C 1.889 178.735 176.870 -0.040 0.000 1.089 212 L CA 1.909 56.640 54.840 -0.182 0.000 0.757 212 L CB -0.987 40.911 42.059 -0.268 0.000 0.899 212 L HN 0.338 nan 8.230 nan 0.000 0.434 213 D N -2.399 117.996 120.400 -0.008 0.000 2.378 213 D HA -0.119 4.521 4.640 0.000 0.000 0.222 213 D C 1.887 178.213 176.300 0.044 0.000 0.980 213 D CA 0.611 54.621 54.000 0.017 0.000 0.907 213 D CB 0.020 40.834 40.800 0.022 0.000 0.899 213 D HN 0.371 nan 8.370 nan 0.000 0.527 214 C N 0.099 119.451 119.300 0.087 0.000 2.696 214 C HA 0.556 5.016 4.460 0.000 0.000 0.264 214 C C 1.235 176.293 174.990 0.113 0.000 1.288 214 C CA -0.664 58.422 59.018 0.113 0.000 1.717 214 C CB -1.191 26.681 27.740 0.221 0.000 1.893 214 C HN 0.282 nan 8.230 nan 0.000 0.577 215 A N 2.429 125.305 122.820 0.094 0.000 2.264 215 A HA 0.515 4.835 4.320 0.000 0.000 0.304 215 A C 0.151 177.770 177.584 0.058 0.000 1.100 215 A CA -0.429 51.663 52.037 0.093 0.000 0.839 215 A CB 0.302 19.350 19.000 0.080 0.000 1.121 215 A HN 0.605 nan 8.150 nan 0.000 0.496 216 N N 1.241 119.977 118.700 0.060 0.000 2.458 216 N HA 0.003 4.743 4.740 0.000 0.000 0.258 216 N C -0.042 175.486 175.510 0.031 0.000 1.219 216 N CA -0.239 52.835 53.050 0.041 0.000 0.902 216 N CB 0.851 39.365 38.487 0.044 0.000 1.076 216 N HN 0.514 nan 8.380 nan 0.000 0.455 217 K N 0.736 121.148 120.400 0.020 0.000 2.365 217 K HA -0.088 4.232 4.320 0.000 0.000 0.199 217 K C 0.450 177.058 176.600 0.013 0.000 1.045 217 K CA 0.755 57.050 56.287 0.013 0.000 0.962 217 K CB -0.150 32.354 32.500 0.007 0.000 0.759 217 K HN 0.736 nan 8.250 nan 0.000 0.469 218 D N -0.175 120.235 120.400 0.016 0.000 2.325 218 D HA 0.086 4.726 4.640 0.000 0.000 0.225 218 D C 1.296 177.606 176.300 0.017 0.000 1.096 218 D CA 0.119 54.128 54.000 0.014 0.000 0.844 218 D CB 0.114 40.922 40.800 0.013 0.000 0.925 218 D HN -0.067 nan 8.370 nan 0.000 0.513 219 A N 1.191 124.025 122.820 0.023 0.000 1.948 219 A HA -0.058 4.262 4.320 0.000 0.000 0.220 219 A C 2.409 180.003 177.584 0.017 0.000 1.177 219 A CA 2.022 54.074 52.037 0.024 0.000 0.636 219 A CB -0.876 18.145 19.000 0.036 0.000 0.815 219 A HN 0.392 nan 8.150 nan 0.000 0.449 220 A N -0.905 121.927 122.820 0.020 0.000 1.978 220 A HA 0.107 4.427 4.320 0.000 0.000 0.220 220 A C 2.088 179.683 177.584 0.018 0.000 1.170 220 A CA 1.798 53.848 52.037 0.022 0.000 0.636 220 A CB -0.917 18.097 19.000 0.022 0.000 0.810 220 A HN 0.906 nan 8.150 nan 0.000 0.448 221 G N -1.230 107.578 108.800 0.014 0.000 3.337 221 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 221 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 221 G C 0.175 175.080 174.900 0.008 0.000 1.131 221 G CA -0.328 44.780 45.100 0.013 0.000 0.773 221 G HN 0.332 nan 8.290 nan 0.000 0.544 222 L N 1.718 122.942 121.223 0.002 0.000 2.325 222 L HA 0.444 4.784 4.340 0.000 0.000 0.278 222 L C 0.773 177.634 176.870 -0.015 0.000 1.023 222 L CA -0.889 53.944 54.840 -0.010 0.000 0.811 222 L CB 1.912 43.966 42.059 -0.009 0.000 1.249 222 L HN 0.144 nan 8.230 nan 0.000 0.431 223 S N 1.295 116.973 115.700 -0.036 0.000 2.600 223 S HA 0.045 4.515 4.470 0.000 0.000 0.265 223 S C 1.182 175.748 174.600 -0.056 0.000 1.325 223 S CA -0.710 57.466 58.200 -0.039 0.000 1.002 223 S CB 0.606 63.718 63.200 -0.146 0.000 0.921 223 S HN 0.888 nan 8.310 nan 0.000 0.554 224 W N 1.194 122.492 121.300 -0.003 0.000 2.342 224 W HA -0.200 4.460 4.660 0.000 0.000 0.297 224 W C 1.139 177.609 176.519 -0.081 0.000 1.213 224 W CA 1.261 58.582 57.345 -0.040 0.000 1.251 224 W CB -1.177 28.373 29.460 0.149 0.000 1.136 224 W HN 0.668 nan 8.180 nan 0.000 0.526 225 Q N 1.061 120.239 119.800 -1.037 0.000 2.119 225 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 225 Q C 2.461 178.174 176.000 -0.479 0.000 0.972 225 Q CA 2.389 57.452 55.803 -1.234 0.000 0.847 225 Q CB -0.717 27.078 28.738 -1.571 0.000 0.903 225 Q HN 0.464 nan 8.270 nan 0.000 0.433 226 Q N -0.341 119.278 119.800 -0.300 0.000 2.167 226 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 226 Q C 2.066 178.045 176.000 -0.036 0.000 0.970 226 Q CA 1.151 56.883 55.803 -0.117 0.000 0.855 226 Q CB -0.182 28.505 28.738 -0.086 0.000 0.911 226 Q HN 0.441 nan 8.270 nan 0.000 0.438 227 A N 0.289 123.099 122.820 -0.016 0.000 1.898 227 A HA -0.125 4.195 4.320 0.000 0.000 0.216 227 A C 2.307 179.945 177.584 0.091 0.000 1.181 227 A CA 1.170 53.239 52.037 0.054 0.000 0.620 227 A CB -0.624 18.423 19.000 0.077 0.000 0.819 227 A HN 0.204 nan 8.150 nan 0.000 0.442 228 V N 0.772 120.737 119.914 0.085 0.000 2.343 228 V HA -0.260 3.860 4.120 0.000 0.000 0.247 228 V C 2.148 178.310 176.094 0.113 0.000 1.051 228 V CA 2.309 64.676 62.300 0.111 0.000 1.036 228 V CB -0.873 31.023 31.823 0.122 0.000 0.654 228 V HN 0.494 nan 8.190 nan 0.000 0.451 229 D N -0.040 120.420 120.400 0.100 0.000 2.158 229 D HA -0.180 4.460 4.640 0.000 0.000 0.197 229 D C 2.386 178.733 176.300 0.078 0.000 0.995 229 D CA 1.265 55.321 54.000 0.094 0.000 0.846 229 D CB -0.286 40.554 40.800 0.066 0.000 0.941 229 D HN 0.415 nan 8.370 nan 0.000 0.456 230 R N 0.159 120.707 120.500 0.079 0.000 2.096 230 R HA -0.071 4.269 4.340 0.000 0.000 0.235 230 R C 2.365 178.731 176.300 0.110 0.000 1.127 230 R CA 0.648 56.799 56.100 0.085 0.000 0.968 230 R CB -0.303 30.048 30.300 0.085 0.000 0.861 230 R HN 0.119 nan 8.270 nan 0.000 0.440 231 V N 0.379 120.373 119.914 0.133 0.000 2.307 231 V HA -0.193 3.927 4.120 0.000 0.000 0.245 231 V C 2.326 178.503 176.094 0.137 0.000 1.045 231 V CA 1.490 63.887 62.300 0.162 0.000 1.024 231 V CB -0.282 31.671 31.823 0.216 0.000 0.651 231 V HN 0.112 nan 8.190 nan 0.000 0.449 232 V N -0.240 119.738 119.914 0.106 0.000 2.392 232 V HA -0.325 3.795 4.120 0.000 0.000 0.249 232 V C 2.317 178.451 176.094 0.067 0.000 1.059 232 V CA 2.039 64.385 62.300 0.076 0.000 1.051 232 V CB -0.744 31.103 31.823 0.040 0.000 0.658 232 V HN 0.612 nan 8.190 nan 0.000 0.455 233 Q N -0.411 119.431 119.800 0.071 0.000 2.451 233 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 233 Q C 1.718 177.765 176.000 0.078 0.000 0.947 233 Q CA 0.645 56.485 55.803 0.062 0.000 0.937 233 Q CB 0.224 28.996 28.738 0.057 0.000 1.025 233 Q HN 0.747 nan 8.270 nan 0.000 0.511 234 G N 1.298 110.165 108.800 0.111 0.000 2.148 234 G HA2 -0.333 3.628 3.960 0.000 0.000 0.254 234 G HA3 -0.333 3.628 3.960 0.000 0.000 0.254 234 G C 0.662 175.681 174.900 0.198 0.000 0.981 234 G CA 0.631 45.832 45.100 0.170 0.000 0.670 234 G HN 0.325 nan 8.290 nan 0.000 0.528 235 K N -0.140 120.340 120.400 0.133 0.000 2.426 235 K HA 0.523 4.843 4.320 0.000 0.000 0.193 235 K C 1.013 177.661 176.600 0.080 0.000 1.028 235 K CA 0.873 57.218 56.287 0.098 0.000 1.047 235 K CB 0.392 32.935 32.500 0.072 0.000 0.821 235 K HN 0.780 nan 8.250 nan 0.000 0.513 236 A N -0.498 122.384 122.820 0.104 0.000 2.587 236 A HA 0.663 4.983 4.320 0.000 0.000 0.293 236 A C -0.139 177.483 177.584 0.063 0.000 1.087 236 A CA -0.422 51.652 52.037 0.062 0.000 0.692 236 A CB 1.402 20.468 19.000 0.110 0.000 1.291 236 A HN 0.008 nan 8.150 nan 0.000 0.407 237 A N 0.111 122.845 122.820 -0.143 0.000 1.997 237 A HA 0.649 4.969 4.320 0.000 0.000 0.212 237 A C 0.052 177.381 177.584 -0.425 0.000 1.178 237 A CA 0.944 52.747 52.037 -0.390 0.000 0.698 237 A CB -0.066 18.288 19.000 -1.078 0.000 0.842 237 A HN 0.791 nan 8.150 nan 0.000 0.458 238 F N -1.478 118.639 119.950 0.278 0.000 2.599 238 F HA 0.613 5.140 4.527 0.000 0.000 0.311 238 F C -0.352 175.657 175.800 0.348 0.000 1.076 238 F CA -1.500 56.712 58.000 0.353 0.000 0.937 238 F CB 1.541 40.782 39.000 0.402 0.000 1.282 238 F HN 0.044 nan 8.300 nan 0.000 0.460 239 N N 0.947 119.999 118.700 0.588 0.000 2.287 239 N HA 0.552 5.292 4.740 0.000 0.000 0.289 239 N C -2.033 173.757 175.510 0.468 0.000 1.066 239 N CA -0.439 52.894 53.050 0.472 0.000 0.841 239 N CB 1.502 40.237 38.487 0.414 0.000 1.599 239 N HN 0.405 nan 8.380 nan 0.000 0.476 240 I N 3.103 123.892 120.570 0.366 0.000 2.307 240 I HA 0.524 4.694 4.170 0.000 0.000 0.289 240 I C -0.337 175.957 176.117 0.295 0.000 1.021 240 I CA -0.388 61.097 61.300 0.309 0.000 1.224 240 I CB 0.342 38.524 38.000 0.303 0.000 1.376 240 I HN 0.657 nan 8.210 nan 0.000 0.470 241 M N 4.833 124.602 119.600 0.281 0.000 2.562 241 M HA 0.609 5.089 4.480 0.000 0.000 0.281 241 M C -0.459 175.749 176.300 -0.153 0.000 1.195 241 M CA -0.343 54.915 55.300 -0.070 0.000 0.888 241 M CB 1.905 34.483 32.600 -0.037 0.000 1.731 241 M HN 0.517 nan 8.290 nan 0.000 0.493 242 G N 0.965 109.188 108.800 -0.962 0.000 2.664 242 G HA2 0.298 4.258 3.960 0.000 0.000 0.242 242 G HA3 0.298 4.258 3.960 0.000 0.000 0.242 242 G C 0.011 174.107 174.900 -1.340 0.000 1.225 242 G CA 0.147 44.333 45.100 -1.524 0.000 0.849 242 G HN 0.919 nan 8.290 nan 0.000 0.581 243 D N -1.393 118.605 120.400 -0.669 0.000 2.352 243 D HA -0.092 4.548 4.640 0.000 0.000 0.232 243 D C 1.645 177.798 176.300 -0.244 0.000 1.055 243 D CA 0.263 54.131 54.000 -0.219 0.000 0.891 243 D CB -0.505 40.373 40.800 0.130 0.000 0.897 243 D HN 0.728 nan 8.370 nan 0.000 0.529 244 W N 0.444 121.565 121.300 -0.299 0.000 2.387 244 W HA 0.111 4.771 4.660 0.000 0.000 0.272 244 W C 2.003 178.352 176.519 -0.284 0.000 1.224 244 W CA 0.728 57.893 57.345 -0.300 0.000 1.210 244 W CB -0.781 28.332 29.460 -0.578 0.000 1.125 244 W HN 0.048 nan 8.180 nan 0.000 0.572 245 A N 1.586 124.014 122.820 -0.653 0.000 1.930 245 A HA 0.059 4.379 4.320 0.000 0.000 0.217 245 A C 2.297 179.422 177.584 -0.765 0.000 1.175 245 A CA 2.409 54.101 52.037 -0.576 0.000 0.627 245 A CB -1.181 17.134 19.000 -1.142 0.000 0.815 245 A HN 0.409 nan 8.150 nan 0.000 0.443 246 A N -0.391 121.830 122.820 -0.998 0.000 1.898 246 A HA 0.159 4.479 4.320 0.000 0.000 0.216 246 A C 2.410 179.828 177.584 -0.277 0.000 1.181 246 A CA 1.815 53.395 52.037 -0.762 0.000 0.620 246 A CB -1.370 17.192 19.000 -0.731 0.000 0.819 246 A HN 0.695 nan 8.150 nan 0.000 0.442 247 G N -1.449 107.298 108.800 -0.088 0.000 2.440 247 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 247 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 247 G C 1.554 176.502 174.900 0.081 0.000 1.154 247 G CA 1.349 46.482 45.100 0.054 0.000 0.767 247 G HN 0.578 nan 8.290 nan 0.000 0.552 248 Y N 1.012 121.317 120.300 0.009 0.000 2.128 248 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 248 Y C 2.829 178.667 175.900 -0.104 0.000 1.154 248 Y CA 1.900 60.011 58.100 0.018 0.000 1.149 248 Y CB -0.241 38.299 38.460 0.133 0.000 0.976 248 Y HN 0.165 nan 8.280 nan 0.000 0.505 249 M N -0.583 118.808 119.600 -0.349 0.000 2.229 249 M HA -0.141 4.339 4.480 0.000 0.000 0.264 249 M C 1.974 178.129 176.300 -0.242 0.000 1.063 249 M CA 2.046 57.039 55.300 -0.512 0.000 1.114 249 M CB -0.355 31.700 32.600 -0.908 0.000 1.387 249 M HN 0.516 nan 8.290 nan 0.000 0.420 250 T N -3.792 110.703 114.554 -0.098 0.000 2.904 250 T HA 0.022 4.372 4.350 0.000 0.000 0.243 250 T C 1.741 176.436 174.700 -0.009 0.000 1.024 250 T CA 1.274 63.402 62.100 0.046 0.000 1.158 250 T CB -0.661 68.291 68.868 0.141 0.000 0.867 250 T HN 0.134 nan 8.240 nan 0.000 0.429 251 T N 1.870 116.415 114.554 -0.015 0.000 2.821 251 T HA -0.014 4.336 4.350 0.000 0.000 0.267 251 T C 2.099 176.776 174.700 -0.038 0.000 1.046 251 T CA 1.807 63.901 62.100 -0.009 0.000 1.139 251 T CB -0.615 68.264 68.868 0.018 0.000 0.871 251 T HN 0.480 nan 8.240 nan 0.000 0.454 252 T N 1.530 116.025 114.554 -0.098 0.000 2.925 252 T HA 0.273 4.623 4.350 0.000 0.000 0.245 252 T C 1.759 176.337 174.700 -0.204 0.000 1.025 252 T CA 0.426 62.445 62.100 -0.135 0.000 1.149 252 T CB -0.087 68.707 68.868 -0.122 0.000 0.866 252 T HN 0.192 nan 8.240 nan 0.000 0.437 253 L N 0.532 121.559 121.223 -0.327 0.000 2.567 253 L HA 0.209 4.549 4.340 0.000 0.000 0.225 253 L C 0.323 177.118 176.870 -0.125 0.000 1.119 253 L CA 0.072 54.753 54.840 -0.265 0.000 0.871 253 L CB -0.127 41.700 42.059 -0.387 0.000 1.036 253 L HN 0.122 nan 8.230 nan 0.000 0.459 254 K N 0.489 120.840 120.400 -0.082 0.000 3.069 254 K HA -0.164 4.156 4.320 0.000 0.000 0.267 254 K C -0.216 176.402 176.600 0.030 0.000 1.082 254 K CA 0.748 57.027 56.287 -0.014 0.000 0.782 254 K CB -2.501 29.990 32.500 -0.015 0.000 1.230 254 K HN 0.344 nan 8.250 nan 0.000 0.488 255 L N 0.726 121.990 121.223 0.070 0.000 2.395 255 L HA 0.199 4.539 4.340 0.000 0.000 0.269 255 L C 0.950 177.967 176.870 0.245 0.000 1.133 255 L CA -0.384 54.563 54.840 0.178 0.000 0.812 255 L CB 0.527 42.757 42.059 0.286 0.000 1.125 255 L HN -0.049 nan 8.230 nan 0.000 0.452 256 K N 3.213 123.704 120.400 0.151 0.000 2.285 256 K HA 0.285 4.605 4.320 0.000 0.000 0.286 256 K C -2.359 174.161 176.600 -0.133 0.000 1.072 256 K CA -1.739 54.581 56.287 0.055 0.000 0.913 256 K CB 0.608 33.119 32.500 0.018 0.000 1.067 256 K HN 0.253 nan 8.250 nan 0.000 0.479 257 P HA -0.048 nan 4.420 nan 0.000 0.267 257 P C 0.742 177.922 177.300 -0.201 0.000 1.205 257 P CA 0.665 63.465 63.100 -0.500 0.000 0.765 257 P CB 0.976 32.681 31.700 0.008 0.000 0.828 258 G N 2.811 111.420 108.800 -0.319 0.000 2.308 258 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 258 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 258 G C 0.922 175.686 174.900 -0.226 0.000 1.032 258 G CA 0.650 45.581 45.100 -0.281 0.000 0.623 258 G HN 0.634 nan 8.290 nan 0.000 0.506 259 T N -2.892 111.560 114.554 -0.170 0.000 3.087 259 T HA 0.234 4.584 4.350 0.000 0.000 0.237 259 T C 1.563 176.230 174.700 -0.055 0.000 0.990 259 T CA 1.473 63.518 62.100 -0.092 0.000 1.160 259 T CB 0.101 68.937 68.868 -0.054 0.000 0.923 259 T HN 0.032 nan 8.240 nan 0.000 0.442 260 D N 1.393 121.771 120.400 -0.036 0.000 2.194 260 D HA 0.218 4.858 4.640 0.000 0.000 0.204 260 D C 0.435 176.853 176.300 0.197 0.000 0.964 260 D CA 0.789 54.836 54.000 0.080 0.000 0.846 260 D CB 0.062 40.952 40.800 0.150 0.000 0.962 260 D HN 0.622 nan 8.370 nan 0.000 0.490 261 F N -1.382 118.609 119.950 0.069 0.000 2.685 261 F HA 0.748 5.276 4.527 0.000 0.000 0.315 261 F C -1.219 174.612 175.800 0.051 0.000 1.126 261 F CA -1.471 56.574 58.000 0.075 0.000 0.950 261 F CB 1.207 40.294 39.000 0.146 0.000 1.360 261 F HN -0.162 nan 8.300 nan 0.000 0.469 262 A N 0.440 123.285 122.820 0.042 0.000 2.567 262 A HA 0.899 5.219 4.320 0.000 0.000 0.289 262 A C -2.357 175.132 177.584 -0.158 0.000 1.177 262 A CA -0.503 51.309 52.037 -0.374 0.000 0.694 262 A CB 1.180 19.695 19.000 -0.807 0.000 1.292 262 A HN 1.450 nan 8.150 nan 0.000 0.425 263 W N -2.098 119.056 121.300 -0.243 0.000 3.167 263 W HA 0.850 5.510 4.660 0.000 0.000 0.324 263 W C -0.565 175.949 176.519 -0.007 0.000 1.230 263 W CA -0.417 56.807 57.345 -0.203 0.000 1.184 263 W CB 1.196 30.479 29.460 -0.296 0.000 1.414 263 W HN 1.426 nan 8.180 nan 0.000 0.551 264 A N 1.800 124.711 122.820 0.151 0.000 2.594 264 A HA 0.908 5.228 4.320 0.000 0.000 0.291 264 A C -2.978 174.594 177.584 -0.019 0.000 1.105 264 A CA -1.933 50.158 52.037 0.090 0.000 0.694 264 A CB 1.073 20.122 19.000 0.082 0.000 1.291 264 A HN 0.413 nan 8.150 nan 0.000 0.410 265 P HA 0.196 nan 4.420 nan 0.000 0.268 265 P C -0.085 177.112 177.300 -0.172 0.000 1.208 265 P CA 0.168 63.202 63.100 -0.110 0.000 0.777 265 P CB 0.443 32.092 31.700 -0.086 0.000 0.875 266 S N 3.559 119.146 115.700 -0.188 0.000 2.558 266 S HA 0.052 4.522 4.470 0.000 0.000 0.287 266 S C -2.062 172.296 174.600 -0.402 0.000 1.321 266 S CA -0.459 57.595 58.200 -0.244 0.000 1.048 266 S CB -0.982 62.158 63.200 -0.100 0.000 0.844 266 S HN 0.385 nan 8.310 nan 0.000 0.512 267 P HA 0.068 nan 4.420 nan 0.000 0.263 267 P C 0.936 177.793 177.300 -0.738 0.000 1.175 267 P CA 1.236 63.753 63.100 -0.970 0.000 0.761 267 P CB -0.005 30.619 31.700 -1.794 0.000 0.794 268 G N 2.329 110.883 108.800 -0.410 0.000 2.162 268 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 268 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 268 G C 0.612 175.443 174.900 -0.115 0.000 0.976 268 G CA 0.668 45.653 45.100 -0.192 0.000 0.655 268 G HN 0.722 nan 8.290 nan 0.000 0.533 269 T N -2.586 111.883 114.554 -0.142 0.000 3.111 269 T HA 0.443 4.793 4.350 0.000 0.000 0.284 269 T C 0.616 175.268 174.700 -0.080 0.000 0.983 269 T CA 0.485 62.523 62.100 -0.104 0.000 0.900 269 T CB 0.481 69.276 68.868 -0.121 0.000 1.132 269 T HN 0.279 nan 8.240 nan 0.000 0.531 270 Q N 1.548 121.299 119.800 -0.083 0.000 2.398 270 Q HA 0.415 4.755 4.340 0.000 0.000 0.329 270 Q C 1.541 177.530 176.000 -0.018 0.000 1.079 270 Q CA 1.848 57.622 55.803 -0.049 0.000 1.041 270 Q CB -0.491 28.214 28.738 -0.053 0.000 1.084 270 Q HN 0.669 nan 8.270 nan 0.000 0.386 271 G N 0.658 109.465 108.800 0.011 0.000 2.176 271 G HA2 -0.234 3.727 3.960 0.000 0.000 0.253 271 G HA3 -0.234 3.727 3.960 0.000 0.000 0.253 271 G C -0.144 174.788 174.900 0.052 0.000 0.979 271 G CA -0.028 45.091 45.100 0.032 0.000 0.641 271 G HN 0.529 nan 8.290 nan 0.000 0.530 272 V N 0.499 120.441 119.914 0.047 0.000 2.495 272 V HA 0.684 4.804 4.120 0.000 0.000 0.298 272 V C -0.452 175.718 176.094 0.127 0.000 1.031 272 V CA -0.790 61.554 62.300 0.074 0.000 0.871 272 V CB 1.898 33.729 31.823 0.013 0.000 0.988 272 V HN 0.340 nan 8.190 nan 0.000 0.432 273 F N 5.635 125.612 119.950 0.045 0.000 2.347 273 F HA 0.565 5.091 4.527 -0.000 0.000 0.366 273 F C 0.172 176.032 175.800 0.099 0.000 1.107 273 F CA -0.659 57.399 58.000 0.098 0.000 1.058 273 F CB 1.223 40.341 39.000 0.197 0.000 1.236 273 F HN 0.511 nan 8.300 nan 0.000 0.456 274 M N 9.229 128.911 119.600 0.136 0.000 2.135 274 M HA 0.291 4.771 4.480 0.000 0.000 0.345 274 M C -0.837 175.605 176.300 0.237 0.000 1.340 274 M CA -0.751 54.622 55.300 0.122 0.000 1.162 274 M CB 0.419 32.960 32.600 -0.099 0.000 1.570 274 M HN 0.731 nan 8.290 nan 0.000 0.454 275 M N 5.809 125.659 119.600 0.417 0.000 2.471 275 M HA 0.816 5.296 4.480 0.000 0.000 0.309 275 M C -1.392 175.070 176.300 0.270 0.000 1.186 275 M CA -0.402 55.165 55.300 0.446 0.000 1.008 275 M CB 1.157 34.060 32.600 0.506 0.000 1.551 275 M HN 0.621 nan 8.290 nan 0.000 0.477 276 L N -1.330 120.039 121.223 0.245 0.000 2.479 276 L HA 0.983 5.323 4.340 0.000 0.000 0.255 276 L C -0.714 176.268 176.870 0.188 0.000 1.026 276 L CA -0.793 54.161 54.840 0.191 0.000 0.842 276 L CB 1.909 44.071 42.059 0.171 0.000 1.444 276 L HN 0.874 nan 8.230 nan 0.000 0.409 277 S N -0.336 115.480 115.700 0.193 0.000 2.619 277 S HA 0.477 4.947 4.470 0.000 0.000 0.280 277 S C -1.544 173.186 174.600 0.218 0.000 1.150 277 S CA -0.660 57.632 58.200 0.153 0.000 0.978 277 S CB 1.188 64.419 63.200 0.052 0.000 1.041 277 S HN 0.748 nan 8.310 nan 0.000 0.485 278 D N 3.012 123.533 120.400 0.201 0.000 2.304 278 D HA 0.466 5.106 4.640 0.000 0.000 0.250 278 D C 0.100 176.389 176.300 -0.019 0.000 1.107 278 D CA 0.333 54.389 54.000 0.093 0.000 0.885 278 D CB 1.618 42.556 40.800 0.230 0.000 1.192 278 D HN 0.600 nan 8.370 nan 0.000 0.436 279 S N 0.840 116.425 115.700 -0.191 0.000 2.618 279 S HA 0.749 5.219 4.470 0.000 0.000 0.277 279 S C -1.196 173.167 174.600 -0.395 0.000 1.138 279 S CA -0.889 57.217 58.200 -0.157 0.000 0.844 279 S CB 1.313 64.475 63.200 -0.064 0.000 1.127 279 S HN 0.253 nan 8.310 nan 0.000 0.474 280 F N 0.038 119.981 119.950 -0.011 0.000 2.556 280 F HA 0.792 5.319 4.527 0.000 0.000 0.314 280 F C 0.841 176.622 175.800 -0.032 0.000 1.106 280 F CA -0.136 57.857 58.000 -0.012 0.000 0.911 280 F CB 2.529 41.632 39.000 0.170 0.000 1.190 280 F HN 1.065 nan 8.300 nan 0.000 0.448 281 G N 1.050 109.856 108.800 0.011 0.000 3.175 281 G HA2 0.641 4.601 3.960 0.000 0.000 0.255 281 G HA3 0.641 4.601 3.960 0.000 0.000 0.255 281 G C -2.178 172.739 174.900 0.029 0.000 1.352 281 G CA -0.787 44.333 45.100 0.032 0.000 1.037 281 G HN 0.488 nan 8.290 nan 0.000 0.556 282 L N 1.328 122.595 121.223 0.074 0.000 2.366 282 L HA 0.515 4.855 4.340 0.000 0.000 0.266 282 L C -2.413 174.512 176.870 0.092 0.000 1.010 282 L CA -2.110 52.783 54.840 0.088 0.000 0.879 282 L CB 1.689 43.826 42.059 0.130 0.000 1.228 282 L HN 0.128 nan 8.230 nan 0.000 0.439 283 P HA 0.117 nan 4.420 nan 0.000 0.271 283 P C -0.895 176.452 177.300 0.078 0.000 1.216 283 P CA -0.137 63.020 63.100 0.094 0.000 0.771 283 P CB 0.401 32.158 31.700 0.096 0.000 0.864 284 K N 1.824 122.276 120.400 0.086 0.000 2.485 284 K HA 0.260 4.580 4.320 0.000 0.000 0.277 284 K C 1.353 177.972 176.600 0.032 0.000 0.990 284 K CA 0.951 57.279 56.287 0.068 0.000 0.994 284 K CB -0.393 32.153 32.500 0.077 0.000 0.906 284 K HN 0.824 nan 8.250 nan 0.000 0.488 285 G N 1.092 109.909 108.800 0.028 0.000 2.179 285 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 285 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 285 G C 0.283 175.184 174.900 0.002 0.000 0.977 285 G CA 0.037 45.143 45.100 0.009 0.000 0.641 285 G HN 0.898 nan 8.290 nan 0.000 0.533 286 A N -0.007 122.820 122.820 0.011 0.000 2.584 286 A HA 0.433 4.753 4.320 0.000 0.000 0.239 286 A C 1.374 178.960 177.584 0.004 0.000 1.043 286 A CA 1.591 53.632 52.037 0.007 0.000 0.756 286 A CB 0.150 19.162 19.000 0.020 0.000 0.963 286 A HN 0.528 nan 8.150 nan 0.000 0.511 287 K N 1.123 121.520 120.400 -0.005 0.000 2.228 287 K HA -0.031 4.289 4.320 0.000 0.000 0.202 287 K C -0.092 176.508 176.600 0.000 0.000 1.051 287 K CA 0.965 57.250 56.287 -0.004 0.000 0.960 287 K CB 0.077 32.572 32.500 -0.009 0.000 0.743 287 K HN 0.713 nan 8.250 nan 0.000 0.458 288 N N 1.033 119.731 118.700 -0.002 0.000 2.886 288 N HA 0.069 4.809 4.740 0.000 0.000 0.285 288 N C 0.137 175.652 175.510 0.008 0.000 1.706 288 N CA -0.030 53.020 53.050 0.001 0.000 0.904 288 N CB 1.238 39.720 38.487 -0.008 0.000 1.224 288 N HN 0.113 nan 8.380 nan 0.000 0.488 289 R N 0.700 121.211 120.500 0.017 0.000 2.073 289 R HA -0.162 4.178 4.340 0.000 0.000 0.234 289 R C 1.823 178.143 176.300 0.034 0.000 1.134 289 R CA 1.675 57.793 56.100 0.030 0.000 0.952 289 R CB 0.275 30.595 30.300 0.033 0.000 0.850 289 R HN 0.134 nan 8.270 nan 0.000 0.433 290 Q N 0.754 120.569 119.800 0.024 0.000 2.119 290 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 290 Q C 1.526 177.531 176.000 0.008 0.000 0.972 290 Q CA 1.861 57.674 55.803 0.018 0.000 0.847 290 Q CB -0.185 28.559 28.738 0.010 0.000 0.903 290 Q HN 0.359 nan 8.270 nan 0.000 0.433 291 N N -0.084 118.623 118.700 0.012 0.000 2.166 291 N HA -0.106 4.634 4.740 0.000 0.000 0.186 291 N C 1.406 176.965 175.510 0.082 0.000 1.019 291 N CA 1.375 54.448 53.050 0.039 0.000 0.856 291 N CB -0.457 38.064 38.487 0.057 0.000 0.993 291 N HN 0.395 nan 8.380 nan 0.000 0.426 292 A N 1.171 124.023 122.820 0.053 0.000 1.898 292 A HA -0.030 4.290 4.320 0.000 0.000 0.216 292 A C 2.328 180.013 177.584 0.168 0.000 1.181 292 A CA 0.763 52.853 52.037 0.088 0.000 0.620 292 A CB -0.628 18.405 19.000 0.055 0.000 0.819 292 A HN 0.193 nan 8.150 nan 0.000 0.442 293 I N 0.285 120.927 120.570 0.120 0.000 2.208 293 I HA -0.302 3.868 4.170 0.000 0.000 0.245 293 I C 2.035 178.236 176.117 0.139 0.000 1.097 293 I CA 1.335 62.711 61.300 0.126 0.000 1.363 293 I CB -0.448 37.600 38.000 0.080 0.000 1.051 293 I HN 0.304 nan 8.210 nan 0.000 0.413 294 N N 0.152 118.911 118.700 0.097 0.000 2.223 294 N HA -0.225 4.515 4.740 0.000 0.000 0.185 294 N C 1.476 177.169 175.510 0.304 0.000 1.016 294 N CA 1.056 54.150 53.050 0.073 0.000 0.863 294 N CB -0.417 37.840 38.487 -0.383 0.000 0.983 294 N HN 0.562 nan 8.380 nan 0.000 0.429 295 W N 1.960 123.360 121.300 0.168 0.000 2.355 295 W HA -0.118 4.543 4.660 0.000 0.000 0.309 295 W C 1.440 177.995 176.519 0.059 0.000 1.206 295 W CA 0.827 58.203 57.345 0.052 0.000 1.284 295 W CB -0.305 29.005 29.460 -0.251 0.000 1.145 295 W HN 0.031 nan 8.180 nan 0.000 0.502 296 L N 0.564 121.846 121.223 0.100 0.000 2.046 296 L HA -0.234 4.106 4.340 0.000 0.000 0.208 296 L C 2.790 179.775 176.870 0.190 0.000 1.077 296 L CA 1.529 56.419 54.840 0.083 0.000 0.747 296 L CB -0.981 41.229 42.059 0.252 0.000 0.896 296 L HN -0.054 nan 8.230 nan 0.000 0.432 297 R N -0.190 120.467 120.500 0.261 0.000 2.091 297 R HA -0.203 4.137 4.340 0.000 0.000 0.238 297 R C 2.239 178.674 176.300 0.226 0.000 1.136 297 R CA 1.408 57.698 56.100 0.317 0.000 0.959 297 R CB -0.521 29.877 30.300 0.164 0.000 0.856 297 R HN 0.195 nan 8.270 nan 0.000 0.437 298 L N 0.535 121.806 121.223 0.080 0.000 2.027 298 L HA -0.109 4.231 4.340 0.000 0.000 0.206 298 L C 2.081 178.853 176.870 -0.163 0.000 1.074 298 L CA 1.523 56.352 54.840 -0.020 0.000 0.745 298 L CB -0.399 41.655 42.059 -0.009 0.000 0.898 298 L HN -0.096 nan 8.230 nan 0.000 0.433 299 V N 0.213 119.900 119.914 -0.379 0.000 2.392 299 V HA -0.213 3.907 4.120 0.000 0.000 0.249 299 V C 2.321 178.296 176.094 -0.198 0.000 1.059 299 V CA 1.848 63.912 62.300 -0.395 0.000 1.051 299 V CB -1.151 30.324 31.823 -0.581 0.000 0.658 299 V HN 0.671 nan 8.190 nan 0.000 0.455 300 G N -0.521 108.172 108.800 -0.178 0.000 2.985 300 G HA2 0.037 3.997 3.960 0.000 0.000 0.209 300 G HA3 0.037 3.997 3.960 0.000 0.000 0.209 300 G C 0.647 175.556 174.900 0.015 0.000 1.165 300 G CA 0.664 45.583 45.100 -0.301 0.000 0.776 300 G HN 0.615 nan 8.290 nan 0.000 0.541 301 S N -0.843 114.910 115.700 0.088 0.000 2.646 301 S HA 0.363 4.834 4.470 0.000 0.000 0.276 301 S C 1.135 175.755 174.600 0.033 0.000 1.222 301 S CA -0.510 57.750 58.200 0.100 0.000 1.014 301 S CB 2.373 65.625 63.200 0.087 0.000 0.991 301 S HN 0.138 nan 8.310 nan 0.000 0.533 302 K N 0.817 121.233 120.400 0.026 0.000 2.097 302 K HA -0.157 4.163 4.320 0.000 0.000 0.206 302 K C 2.014 178.625 176.600 0.019 0.000 1.049 302 K CA 1.576 57.875 56.287 0.020 0.000 0.933 302 K CB -0.283 32.227 32.500 0.015 0.000 0.717 302 K HN 0.855 nan 8.250 nan 0.000 0.442 303 E N -0.518 119.688 120.200 0.011 0.000 2.058 303 E HA -0.172 4.178 4.350 0.000 0.000 0.194 303 E C 1.890 178.485 176.600 -0.008 0.000 0.997 303 E CA 1.477 57.877 56.400 -0.000 0.000 0.801 303 E CB -0.248 29.449 29.700 -0.004 0.000 0.746 303 E HN 0.501 nan 8.360 nan 0.000 0.450 304 G N 0.382 109.173 108.800 -0.015 0.000 2.433 304 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 304 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 304 G C 1.460 176.338 174.900 -0.036 0.000 1.186 304 G CA 0.777 45.851 45.100 -0.043 0.000 0.779 304 G HN 0.286 nan 8.290 nan 0.000 0.543 305 Q N -0.060 119.732 119.800 -0.012 0.000 2.124 305 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 305 Q C 1.710 177.740 176.000 0.049 0.000 0.977 305 Q CA 1.244 57.058 55.803 0.018 0.000 0.850 305 Q CB -0.014 28.751 28.738 0.045 0.000 0.901 305 Q HN 0.314 nan 8.270 nan 0.000 0.429 306 D N -0.757 119.668 120.400 0.041 0.000 2.349 306 D HA -0.005 4.635 4.640 0.000 0.000 0.215 306 D C 1.277 177.521 176.300 -0.093 0.000 1.016 306 D CA 0.594 54.604 54.000 0.016 0.000 0.870 306 D CB 0.279 41.113 40.800 0.056 0.000 0.917 306 D HN 0.119 nan 8.370 nan 0.000 0.524 307 T N -0.764 113.754 114.554 -0.060 0.000 2.852 307 T HA -0.077 4.273 4.350 0.000 0.000 0.256 307 T C 2.128 176.781 174.700 -0.080 0.000 1.038 307 T CA 1.362 63.421 62.100 -0.069 0.000 1.141 307 T CB 0.012 68.858 68.868 -0.036 0.000 0.869 307 T HN 0.194 nan 8.240 nan 0.000 0.439 308 S N 2.099 117.761 115.700 -0.063 0.000 2.388 308 S HA -0.001 4.469 4.470 0.000 0.000 0.223 308 S C 1.934 176.485 174.600 -0.082 0.000 1.034 308 S CA 0.396 58.554 58.200 -0.071 0.000 0.963 308 S CB -0.481 62.677 63.200 -0.069 0.000 0.827 308 S HN 0.276 nan 8.310 nan 0.000 0.481 309 N N 3.125 121.797 118.700 -0.047 0.000 2.166 309 N HA 0.024 4.765 4.740 0.000 0.000 0.186 309 N C -1.021 174.503 175.510 0.023 0.000 1.019 309 N CA 1.378 54.440 53.050 0.020 0.000 0.856 309 N CB -1.634 36.949 38.487 0.161 0.000 0.993 309 N HN 0.375 nan 8.380 nan 0.000 0.426 310 P HA -0.076 nan 4.420 nan 0.000 0.218 310 P C 1.544 178.807 177.300 -0.061 0.000 1.148 310 P CA 0.863 63.818 63.100 -0.242 0.000 0.822 310 P CB -0.005 31.427 31.700 -0.448 0.000 0.784 311 L N -1.349 119.838 121.223 -0.061 0.000 2.240 311 L HA -0.072 4.268 4.340 0.000 0.000 0.211 311 L C 2.354 179.228 176.870 0.008 0.000 1.106 311 L CA 1.164 55.989 54.840 -0.024 0.000 0.793 311 L CB -0.465 41.571 42.059 -0.038 0.000 0.927 311 L HN -0.106 nan 8.230 nan 0.000 0.446 312 K N -0.014 120.387 120.400 0.001 0.000 2.211 312 K HA 0.061 4.381 4.320 0.000 0.000 0.201 312 K C 1.370 178.063 176.600 0.155 0.000 1.052 312 K CA 1.158 57.460 56.287 0.025 0.000 0.973 312 K CB 0.222 32.675 32.500 -0.078 0.000 0.766 312 K HN 0.191 nan 8.250 nan 0.000 0.466 313 G N -0.322 108.571 108.800 0.155 0.000 2.234 313 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 313 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 313 G C 0.203 175.262 174.900 0.265 0.000 0.997 313 G CA 0.437 45.666 45.100 0.216 0.000 0.623 313 G HN 0.540 nan 8.290 nan 0.000 0.514 314 S N 0.883 116.614 115.700 0.052 0.000 2.608 314 S HA 0.693 5.163 4.470 0.000 0.000 0.261 314 S C 0.759 175.336 174.600 -0.038 0.000 1.314 314 S CA -0.073 57.972 58.200 -0.258 0.000 0.992 314 S CB 1.463 64.150 63.200 -0.854 0.000 0.935 314 S HN 1.459 nan 8.310 nan 0.000 0.564 315 I N -1.796 118.689 120.570 -0.142 0.000 2.924 315 I HA 0.811 4.981 4.170 0.000 0.000 0.316 315 I C 0.201 176.204 176.117 -0.191 0.000 1.014 315 I CA -1.602 59.565 61.300 -0.221 0.000 1.106 315 I CB 1.109 38.897 38.000 -0.353 0.000 1.311 315 I HN 0.746 nan 8.210 nan 0.000 0.502 316 A N 2.365 125.093 122.820 -0.153 0.000 2.407 316 A HA 0.576 4.896 4.320 0.000 0.000 0.248 316 A C 1.098 178.631 177.584 -0.084 0.000 1.082 316 A CA 0.177 52.188 52.037 -0.044 0.000 0.785 316 A CB 0.668 19.699 19.000 0.052 0.000 1.020 316 A HN 1.077 nan 8.150 nan 0.000 0.489 317 A N 2.223 125.047 122.820 0.007 0.000 1.970 317 A HA 0.052 4.372 4.320 0.000 0.000 0.216 317 A C 1.384 179.178 177.584 0.350 0.000 1.170 317 A CA 0.521 52.623 52.037 0.109 0.000 0.645 317 A CB -0.185 18.843 19.000 0.047 0.000 0.816 317 A HN 0.805 nan 8.150 nan 0.000 0.447 318 R N -0.118 120.548 120.500 0.277 0.000 2.537 318 R HA 0.237 4.577 4.340 0.000 0.000 0.280 318 R C 0.532 176.880 176.300 0.079 0.000 1.058 318 R CA -0.259 55.891 56.100 0.083 0.000 1.057 318 R CB 0.368 30.637 30.300 -0.052 0.000 0.973 318 R HN 0.382 nan 8.270 nan 0.000 0.438 319 L N 1.880 123.132 121.223 0.049 0.000 2.275 319 L HA -0.176 4.165 4.340 0.000 0.000 0.215 319 L C 1.419 178.305 176.870 0.027 0.000 1.119 319 L CA 1.089 55.965 54.840 0.060 0.000 0.790 319 L CB -0.303 41.779 42.059 0.039 0.000 0.919 319 L HN 0.709 nan 8.230 nan 0.000 0.443 320 D N -1.657 118.744 120.400 0.001 0.000 2.325 320 D HA -0.034 4.606 4.640 0.000 0.000 0.225 320 D C 0.874 177.188 176.300 0.022 0.000 1.096 320 D CA -0.084 53.919 54.000 0.005 0.000 0.844 320 D CB -0.092 40.702 40.800 -0.010 0.000 0.925 320 D HN -0.034 nan 8.370 nan 0.000 0.513 321 S N 0.377 116.096 115.700 0.032 0.000 2.558 321 S HA -0.014 4.456 4.470 0.000 0.000 0.288 321 S C -0.162 174.482 174.600 0.073 0.000 1.318 321 S CA -0.427 57.810 58.200 0.062 0.000 1.056 321 S CB 0.427 63.648 63.200 0.034 0.000 0.853 321 S HN 0.224 nan 8.310 nan 0.000 0.505 322 D N 4.916 125.396 120.400 0.133 0.000 2.365 322 D HA 0.317 4.957 4.640 0.000 0.000 0.237 322 D C -1.318 175.114 176.300 0.220 0.000 1.190 322 D CA -2.298 51.780 54.000 0.129 0.000 0.867 322 D CB 1.397 42.258 40.800 0.101 0.000 1.050 322 D HN 0.283 nan 8.370 nan 0.000 0.491 323 P HA -0.137 nan 4.420 nan 0.000 0.222 323 P C 1.148 178.586 177.300 0.229 0.000 1.147 323 P CA 0.684 63.884 63.100 0.166 0.000 0.790 323 P CB 0.048 31.781 31.700 0.054 0.000 0.780 324 S N -0.671 115.118 115.700 0.149 0.000 2.507 324 S HA -0.041 4.429 4.470 0.000 0.000 0.235 324 S C 1.666 176.315 174.600 0.082 0.000 0.988 324 S CA 0.572 58.832 58.200 0.100 0.000 0.944 324 S CB -0.741 62.495 63.200 0.060 0.000 0.762 324 S HN 0.021 nan 8.310 nan 0.000 0.526 325 K N 0.368 120.826 120.400 0.096 0.000 2.459 325 K HA 0.202 4.522 4.320 0.000 0.000 0.193 325 K C -0.633 175.783 176.600 -0.307 0.000 1.030 325 K CA 0.247 56.472 56.287 -0.102 0.000 1.026 325 K CB -0.139 32.253 32.500 -0.180 0.000 0.809 325 K HN 0.560 nan 8.250 nan 0.000 0.504 326 Y N 1.297 121.605 120.300 0.014 0.000 2.446 326 Y HA 0.111 4.661 4.550 0.000 0.000 0.338 326 Y C 0.856 176.774 175.900 0.030 0.000 1.055 326 Y CA -1.653 56.458 58.100 0.018 0.000 1.101 326 Y CB 0.953 39.415 38.460 0.002 0.000 1.221 326 Y HN 0.043 nan 8.280 nan 0.000 0.460 327 N N 0.746 119.548 118.700 0.171 0.000 2.328 327 N HA 0.208 4.949 4.740 0.000 0.000 0.277 327 N C 0.933 176.534 175.510 0.150 0.000 1.286 327 N CA 0.130 53.264 53.050 0.141 0.000 0.949 327 N CB 0.117 38.688 38.487 0.139 0.000 1.136 327 N HN 0.682 nan 8.380 nan 0.000 0.550 328 A N -1.318 121.599 122.820 0.163 0.000 1.972 328 A HA -0.168 4.152 4.320 0.000 0.000 0.219 328 A C 2.003 179.692 177.584 0.175 0.000 1.169 328 A CA 1.324 53.485 52.037 0.207 0.000 0.635 328 A CB -1.345 17.825 19.000 0.282 0.000 0.810 328 A HN 0.734 nan 8.150 nan 0.000 0.446 329 Y N 0.614 120.882 120.300 -0.053 0.000 2.133 329 Y HA 0.003 4.553 4.550 0.000 0.000 0.287 329 Y C 2.479 178.252 175.900 -0.212 0.000 1.134 329 Y CA 1.544 59.322 58.100 -0.537 0.000 1.133 329 Y CB -0.924 37.173 38.460 -0.605 0.000 0.987 329 Y HN 0.209 nan 8.280 nan 0.000 0.502 330 G N -0.221 108.468 108.800 -0.186 0.000 2.440 330 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 330 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 330 G C 1.453 176.217 174.900 -0.226 0.000 1.154 330 G CA 1.076 46.099 45.100 -0.130 0.000 0.767 330 G HN 0.540 nan 8.290 nan 0.000 0.552 331 Q N 0.045 119.796 119.800 -0.082 0.000 2.124 331 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 331 Q C 2.829 178.782 176.000 -0.078 0.000 0.977 331 Q CA 1.346 57.116 55.803 -0.055 0.000 0.850 331 Q CB -0.249 28.512 28.738 0.038 0.000 0.901 331 Q HN 0.503 nan 8.270 nan 0.000 0.429 332 S N 0.318 115.951 115.700 -0.111 0.000 2.356 332 S HA -0.177 4.293 4.470 0.000 0.000 0.223 332 S C 2.021 176.551 174.600 -0.116 0.000 1.032 332 S CA 1.157 59.332 58.200 -0.041 0.000 1.005 332 S CB -0.205 63.072 63.200 0.129 0.000 0.867 332 S HN 0.462 nan 8.310 nan 0.000 0.449 333 A N 1.441 124.033 122.820 -0.380 0.000 1.902 333 A HA -0.053 4.267 4.320 0.000 0.000 0.217 333 A C 2.270 179.898 177.584 0.073 0.000 1.181 333 A CA 1.765 53.701 52.037 -0.169 0.000 0.623 333 A CB -0.732 18.063 19.000 -0.343 0.000 0.818 333 A HN 0.633 nan 8.150 nan 0.000 0.443 334 M N -1.054 118.508 119.600 -0.064 0.000 2.108 334 M HA -0.208 4.272 4.480 0.000 0.000 0.261 334 M C 2.406 178.757 176.300 0.085 0.000 1.066 334 M CA 1.722 57.019 55.300 -0.005 0.000 1.107 334 M CB -0.356 32.169 32.600 -0.126 0.000 1.356 334 M HN 0.370 nan 8.290 nan 0.000 0.406 335 R N 0.163 120.696 120.500 0.055 0.000 2.073 335 R HA -0.133 4.207 4.340 0.000 0.000 0.234 335 R C 1.736 178.097 176.300 0.102 0.000 1.134 335 R CA 1.483 57.621 56.100 0.063 0.000 0.952 335 R CB -0.496 29.835 30.300 0.052 0.000 0.850 335 R HN 0.354 nan 8.270 nan 0.000 0.433 336 D N -0.064 120.439 120.400 0.172 0.000 2.144 336 D HA -0.219 4.421 4.640 0.000 0.000 0.199 336 D C 1.427 177.891 176.300 0.273 0.000 0.984 336 D CA 0.708 54.862 54.000 0.257 0.000 0.834 336 D CB -0.386 40.631 40.800 0.361 0.000 0.955 336 D HN 0.374 nan 8.370 nan 0.000 0.465 337 W N 1.426 122.699 121.300 -0.046 0.000 2.342 337 W HA -0.217 4.443 4.660 0.000 0.000 0.297 337 W C 1.322 177.688 176.519 -0.254 0.000 1.213 337 W CA 0.698 57.766 57.345 -0.461 0.000 1.251 337 W CB 0.171 29.364 29.460 -0.444 0.000 1.136 337 W HN -0.079 nan 8.180 nan 0.000 0.526 338 R N 0.131 120.542 120.500 -0.149 0.000 2.200 338 R HA -0.051 4.289 4.340 0.000 0.000 0.208 338 R C 2.270 178.469 176.300 -0.169 0.000 1.033 338 R CA 1.584 57.544 56.100 -0.232 0.000 1.000 338 R CB -0.994 29.245 30.300 -0.102 0.000 0.906 338 R HN 0.318 nan 8.270 nan 0.000 0.462 339 S N -0.759 114.892 115.700 -0.082 0.000 2.506 339 S HA 0.149 4.619 4.470 0.000 0.000 0.219 339 S C 0.617 175.196 174.600 -0.035 0.000 1.031 339 S CA -0.495 57.677 58.200 -0.047 0.000 0.911 339 S CB 0.186 63.385 63.200 -0.002 0.000 0.812 339 S HN 0.028 nan 8.310 nan 0.000 0.497 340 N N 2.256 120.949 118.700 -0.012 0.000 2.463 340 N HA 0.450 5.190 4.740 0.000 0.000 0.270 340 N C -0.323 175.184 175.510 -0.006 0.000 1.205 340 N CA -0.525 52.548 53.050 0.039 0.000 0.974 340 N CB 0.397 38.987 38.487 0.171 0.000 1.197 340 N HN 0.273 nan 8.380 nan 0.000 0.504 341 R N 1.322 121.838 120.500 0.027 0.000 2.489 341 R HA 0.159 4.499 4.340 0.000 0.000 0.287 341 R C -0.740 175.602 176.300 0.070 0.000 1.053 341 R CA 0.159 56.273 56.100 0.025 0.000 1.036 341 R CB -0.077 30.245 30.300 0.036 0.000 0.966 341 R HN 0.405 nan 8.270 nan 0.000 0.432 342 I N 6.820 127.414 120.570 0.040 0.000 2.336 342 I HA 0.284 4.454 4.170 0.000 0.000 0.292 342 I C 0.135 176.345 176.117 0.156 0.000 0.991 342 I CA -0.653 60.711 61.300 0.107 0.000 1.227 342 I CB 0.928 38.921 38.000 -0.011 0.000 1.366 342 I HN 0.585 nan 8.210 nan 0.000 0.466 343 V N 2.705 122.751 119.914 0.221 0.000 3.126 343 V HA 1.030 5.150 4.120 0.000 0.000 0.314 343 V C 0.044 176.312 176.094 0.291 0.000 1.138 343 V CA -0.734 61.725 62.300 0.264 0.000 1.034 343 V CB 1.596 33.600 31.823 0.301 0.000 1.075 343 V HN 0.774 nan 8.190 nan 0.000 0.442 344 G N 0.243 109.247 108.800 0.340 0.000 2.410 344 G HA2 0.525 4.485 3.960 0.000 0.000 0.330 344 G HA3 0.525 4.485 3.960 0.000 0.000 0.330 344 G C -0.329 174.757 174.900 0.310 0.000 1.142 344 G CA -0.142 45.118 45.100 0.266 0.000 0.902 344 G HN 1.166 nan 8.290 nan 0.000 0.491 345 S N 0.002 115.814 115.700 0.186 0.000 2.565 345 S HA 0.141 4.611 4.470 0.000 0.000 0.276 345 S C 1.301 175.924 174.600 0.040 0.000 1.326 345 S CA -0.669 57.629 58.200 0.163 0.000 1.045 345 S CB 1.015 64.322 63.200 0.178 0.000 0.918 345 S HN 0.625 nan 8.310 nan 0.000 0.505 346 L N 6.483 127.744 121.223 0.064 0.000 2.084 346 L HA 0.175 4.515 4.340 0.000 0.000 0.202 346 L C 2.029 178.806 176.870 -0.156 0.000 1.074 346 L CA 1.655 56.361 54.840 -0.223 0.000 0.757 346 L CB -0.873 41.093 42.059 -0.155 0.000 0.918 346 L HN 0.596 nan 8.230 nan 0.000 0.444 347 V N 0.272 120.132 119.914 -0.090 0.000 2.626 347 V HA -0.194 3.926 4.120 0.000 0.000 0.252 347 V C 1.492 177.274 176.094 -0.519 0.000 1.067 347 V CA 1.544 63.704 62.300 -0.233 0.000 1.081 347 V CB -1.083 30.646 31.823 -0.156 0.000 0.686 347 V HN 0.564 nan 8.190 nan 0.000 0.468 348 H N -0.693 118.322 119.070 -0.091 0.000 2.469 348 H HA 0.407 4.963 4.556 0.000 0.000 0.286 348 H C 1.668 176.626 175.328 -0.615 0.000 1.106 348 H CA 0.714 56.503 56.048 -0.431 0.000 1.055 348 H CB 0.538 30.147 29.762 -0.254 0.000 1.618 348 H HN 0.437 nan 8.280 nan 0.000 0.559 349 G N 0.663 109.340 108.800 -0.204 0.000 2.175 349 G HA2 -0.356 3.604 3.960 0.000 0.000 0.244 349 G HA3 -0.356 3.604 3.960 0.000 0.000 0.244 349 G C 1.385 176.254 174.900 -0.051 0.000 0.982 349 G CA 0.459 45.519 45.100 -0.068 0.000 0.641 349 G HN 0.557 nan 8.290 nan 0.000 0.527 350 A N -0.125 122.652 122.820 -0.072 0.000 1.898 350 A HA 0.408 4.728 4.320 0.000 0.000 0.214 350 A C 2.605 180.125 177.584 -0.106 0.000 1.183 350 A CA 3.243 55.261 52.037 -0.031 0.000 0.622 350 A CB -0.427 18.593 19.000 0.033 0.000 0.824 350 A HN 1.632 nan 8.150 nan 0.000 0.444 351 V N -4.896 114.858 119.914 -0.266 0.000 3.431 351 V HA 0.674 4.794 4.120 0.000 0.000 0.253 351 V C 0.741 176.558 176.094 -0.463 0.000 1.184 351 V CA 0.472 62.517 62.300 -0.424 0.000 1.104 351 V CB -0.500 30.816 31.823 -0.844 0.000 0.799 351 V HN 0.705 nan 8.190 nan 0.000 0.462 352 A N 1.558 124.102 122.820 -0.460 0.000 2.435 352 A HA 0.913 5.233 4.320 0.000 0.000 0.304 352 A C -3.052 174.448 177.584 -0.140 0.000 1.064 352 A CA -1.992 49.854 52.037 -0.318 0.000 0.727 352 A CB 1.419 20.136 19.000 -0.472 0.000 1.284 352 A HN 0.203 nan 8.150 nan 0.000 0.415 353 P HA 0.164 nan 4.420 nan 0.000 0.274 353 P C 0.230 177.523 177.300 -0.012 0.000 1.246 353 P CA 0.011 63.078 63.100 -0.055 0.000 0.795 353 P CB 0.802 32.469 31.700 -0.054 0.000 1.006 354 E N 0.434 120.597 120.200 -0.061 0.000 2.209 354 E HA -0.164 4.186 4.350 0.000 0.000 0.196 354 E C 1.985 178.561 176.600 -0.040 0.000 0.993 354 E CA 1.758 58.121 56.400 -0.060 0.000 0.819 354 E CB -0.236 29.392 29.700 -0.120 0.000 0.745 354 E HN 0.544 nan 8.360 nan 0.000 0.477 355 S N 0.734 116.412 115.700 -0.037 0.000 2.374 355 S HA -0.230 4.240 4.470 0.000 0.000 0.227 355 S C 1.883 176.502 174.600 0.032 0.000 1.037 355 S CA 1.076 59.264 58.200 -0.020 0.000 1.024 355 S CB -0.568 62.624 63.200 -0.013 0.000 0.861 355 S HN 0.347 nan 8.310 nan 0.000 0.456 356 F N 1.767 121.693 119.950 -0.039 0.000 2.149 356 F HA 0.213 4.740 4.527 0.000 0.000 0.294 356 F C 2.443 178.247 175.800 0.008 0.000 1.095 356 F CA 1.135 59.133 58.000 -0.003 0.000 1.276 356 F CB -0.297 38.721 39.000 0.030 0.000 1.023 356 F HN 0.089 nan 8.300 nan 0.000 0.480 357 M N 0.162 119.864 119.600 0.171 0.000 2.106 357 M HA -0.249 4.231 4.480 0.000 0.000 0.259 357 M C 2.430 178.731 176.300 0.002 0.000 1.068 357 M CA 2.198 57.548 55.300 0.084 0.000 1.100 357 M CB -0.709 31.905 32.600 0.024 0.000 1.351 357 M HN 0.350 nan 8.290 nan 0.000 0.404 358 S N -0.046 115.630 115.700 -0.041 0.000 2.383 358 S HA -0.177 4.293 4.470 0.000 0.000 0.227 358 S C 1.769 176.316 174.600 -0.088 0.000 1.026 358 S CA 1.089 59.252 58.200 -0.061 0.000 0.981 358 S CB -0.582 62.575 63.200 -0.072 0.000 0.818 358 S HN 0.572 nan 8.310 nan 0.000 0.472 359 Q N -0.629 119.082 119.800 -0.148 0.000 2.331 359 Q HA 0.167 4.507 4.340 0.000 0.000 0.203 359 Q C 1.630 177.477 176.000 -0.255 0.000 0.944 359 Q CA 0.602 56.283 55.803 -0.204 0.000 0.892 359 Q CB -0.266 28.327 28.738 -0.241 0.000 0.983 359 Q HN 0.633 nan 8.270 nan 0.000 0.482 360 F N 1.109 120.796 119.950 -0.439 0.000 2.216 360 F HA -0.068 4.459 4.527 0.000 0.000 0.300 360 F C 2.031 177.714 175.800 -0.195 0.000 1.085 360 F CA 1.435 59.198 58.000 -0.395 0.000 1.326 360 F CB -0.332 38.457 39.000 -0.352 0.000 1.027 360 F HN 0.033 nan 8.300 nan 0.000 0.497 361 G N -1.058 107.697 108.800 -0.075 0.000 2.442 361 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 361 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 361 G C 1.676 176.494 174.900 -0.136 0.000 1.141 361 G CA 1.406 46.465 45.100 -0.068 0.000 0.763 361 G HN 0.363 nan 8.290 nan 0.000 0.554 362 T N 0.833 115.290 114.554 -0.162 0.000 2.777 362 T HA -0.091 4.259 4.350 0.000 0.000 0.266 362 T C 2.562 177.130 174.700 -0.220 0.000 1.040 362 T CA 1.116 63.121 62.100 -0.158 0.000 1.141 362 T CB -0.262 68.519 68.868 -0.146 0.000 0.868 362 T HN 0.065 nan 8.240 nan 0.000 0.444 363 V N 1.537 121.242 119.914 -0.349 0.000 2.332 363 V HA -0.223 3.897 4.120 0.000 0.000 0.248 363 V C 2.461 178.328 176.094 -0.378 0.000 1.055 363 V CA 1.963 63.995 62.300 -0.446 0.000 1.038 363 V CB -0.599 30.819 31.823 -0.675 0.000 0.651 363 V HN 0.397 nan 8.190 nan 0.000 0.450 364 M N 0.236 119.603 119.600 -0.389 0.000 2.099 364 M HA -0.125 4.355 4.480 0.000 0.000 0.262 364 M C 2.107 178.437 176.300 0.051 0.000 1.067 364 M CA 1.982 57.212 55.300 -0.117 0.000 1.124 364 M CB -0.788 31.730 32.600 -0.138 0.000 1.353 364 M HN 0.415 nan 8.290 nan 0.000 0.410 365 E N -0.128 120.059 120.200 -0.021 0.000 2.097 365 E HA -0.226 4.124 4.350 0.000 0.000 0.196 365 E C 1.926 178.521 176.600 -0.008 0.000 1.000 365 E CA 1.952 58.355 56.400 0.004 0.000 0.804 365 E CB -0.300 29.385 29.700 -0.024 0.000 0.740 365 E HN 0.664 nan 8.360 nan 0.000 0.454 366 I N 0.128 120.670 120.570 -0.047 0.000 2.202 366 I HA -0.213 3.957 4.170 0.000 0.000 0.242 366 I C 2.298 178.392 176.117 -0.038 0.000 1.091 366 I CA 0.788 62.051 61.300 -0.063 0.000 1.368 366 I CB -0.356 37.581 38.000 -0.105 0.000 1.058 366 I HN 0.164 nan 8.210 nan 0.000 0.410 367 F N 1.876 121.742 119.950 -0.140 0.000 2.120 367 F HA -0.250 4.277 4.527 0.000 0.000 0.300 367 F C 2.173 177.994 175.800 0.035 0.000 1.095 367 F CA 1.696 59.650 58.000 -0.078 0.000 1.249 367 F CB -0.322 38.652 39.000 -0.044 0.000 0.995 367 F HN -0.086 nan 8.300 nan 0.000 0.480 368 L N -0.382 120.859 121.223 0.029 0.000 2.191 368 L HA -0.213 4.127 4.340 0.000 0.000 0.212 368 L C 2.389 179.171 176.870 -0.147 0.000 1.103 368 L CA 0.871 55.681 54.840 -0.049 0.000 0.769 368 L CB -0.714 41.388 42.059 0.072 0.000 0.908 368 L HN 0.234 nan 8.230 nan 0.000 0.438 369 Q N -0.635 119.087 119.800 -0.130 0.000 2.165 369 Q HA -0.065 4.275 4.340 0.000 0.000 0.197 369 Q C 2.425 178.327 176.000 -0.164 0.000 0.952 369 Q CA 1.919 57.649 55.803 -0.122 0.000 0.848 369 Q CB -0.499 28.191 28.738 -0.080 0.000 0.931 369 Q HN 0.579 nan 8.270 nan 0.000 0.470 370 T N -1.819 112.615 114.554 -0.200 0.000 3.014 370 T HA 0.018 4.368 4.350 0.000 0.000 0.263 370 T C 0.716 175.257 174.700 -0.264 0.000 1.078 370 T CA 0.038 62.026 62.100 -0.186 0.000 1.135 370 T CB 0.124 68.908 68.868 -0.141 0.000 0.895 370 T HN 0.077 nan 8.240 nan 0.000 0.480 371 R N 1.586 121.770 120.500 -0.527 0.000 3.610 371 R HA -0.132 4.208 4.340 0.000 0.000 0.274 371 R C -0.483 175.644 176.300 -0.288 0.000 1.123 371 R CA 0.667 56.330 56.100 -0.727 0.000 0.747 371 R CB -2.896 27.172 30.300 -0.386 0.000 1.149 371 R HN 0.608 nan 8.270 nan 0.000 0.471 372 N N 0.730 119.358 118.700 -0.120 0.000 2.546 372 N HA 0.232 4.972 4.740 0.000 0.000 0.238 372 N C -1.731 173.929 175.510 0.250 0.000 0.984 372 N CA -2.346 50.751 53.050 0.078 0.000 0.935 372 N CB 1.368 39.851 38.487 -0.007 0.000 1.122 372 N HN -0.139 nan 8.380 nan 0.000 0.510 373 P HA -0.120 nan 4.420 nan 0.000 0.217 373 P C 1.122 178.424 177.300 0.002 0.000 1.150 373 P CA 1.021 64.275 63.100 0.258 0.000 0.832 373 P CB 0.508 32.419 31.700 0.351 0.000 0.787 374 Q N 0.112 119.934 119.800 0.038 0.000 2.079 374 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 374 Q C 2.077 178.029 176.000 -0.080 0.000 0.974 374 Q CA 1.909 57.711 55.803 -0.002 0.000 0.840 374 Q CB -1.275 27.477 28.738 0.023 0.000 0.898 374 Q HN 0.109 nan 8.270 nan 0.000 0.430 375 A N 0.133 122.899 122.820 -0.089 0.000 1.933 375 A HA -0.036 4.284 4.320 0.000 0.000 0.218 375 A C 2.258 179.688 177.584 -0.257 0.000 1.175 375 A CA 1.753 53.713 52.037 -0.129 0.000 0.628 375 A CB -1.089 17.854 19.000 -0.094 0.000 0.814 375 A HN 0.498 nan 8.150 nan 0.000 0.444 376 A N -0.084 122.475 122.820 -0.435 0.000 1.898 376 A HA 0.183 4.503 4.320 0.000 0.000 0.216 376 A C 2.521 179.592 177.584 -0.855 0.000 1.181 376 A CA 2.046 53.526 52.037 -0.929 0.000 0.620 376 A CB -1.061 16.807 19.000 -1.887 0.000 0.819 376 A HN 1.031 nan 8.150 nan 0.000 0.442 377 A N 0.437 122.871 122.820 -0.643 0.000 1.883 377 A HA -0.233 4.088 4.320 0.000 0.000 0.217 377 A C 1.922 179.494 177.584 -0.020 0.000 1.186 377 A CA 1.998 53.979 52.037 -0.094 0.000 0.624 377 A CB -0.737 18.323 19.000 0.100 0.000 0.822 377 A HN 0.534 nan 8.150 nan 0.000 0.444 378 N N 0.429 119.083 118.700 -0.076 0.000 2.104 378 N HA -0.116 4.625 4.740 0.000 0.000 0.190 378 N C 1.835 177.294 175.510 -0.085 0.000 1.024 378 N CA 1.657 54.679 53.050 -0.046 0.000 0.853 378 N CB -0.619 37.834 38.487 -0.056 0.000 1.008 378 N HN 0.493 nan 8.380 nan 0.000 0.424 379 A N 0.816 123.535 122.820 -0.168 0.000 1.877 379 A HA 0.049 4.369 4.320 0.000 0.000 0.216 379 A C 2.352 179.813 177.584 -0.206 0.000 1.186 379 A CA 1.939 53.858 52.037 -0.196 0.000 0.620 379 A CB -0.964 17.875 19.000 -0.268 0.000 0.822 379 A HN 0.307 nan 8.150 nan 0.000 0.443 380 A N -1.052 121.626 122.820 -0.237 0.000 1.908 380 A HA -0.217 4.103 4.320 0.000 0.000 0.218 380 A C 2.157 179.564 177.584 -0.294 0.000 1.181 380 A CA 2.200 54.045 52.037 -0.319 0.000 0.627 380 A CB -0.521 18.262 19.000 -0.360 0.000 0.818 380 A HN 0.529 nan 8.150 nan 0.000 0.445 381 Q N -0.177 119.577 119.800 -0.077 0.000 2.084 381 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 381 Q C 2.080 178.113 176.000 0.055 0.000 0.978 381 Q CA 2.079 57.945 55.803 0.106 0.000 0.844 381 Q CB -0.655 28.183 28.738 0.167 0.000 0.898 381 Q HN 0.560 nan 8.270 nan 0.000 0.426 382 A N 0.437 123.252 122.820 -0.007 0.000 1.883 382 A HA -0.175 4.145 4.320 0.000 0.000 0.217 382 A C 1.918 179.497 177.584 -0.010 0.000 1.186 382 A CA 1.675 53.702 52.037 -0.016 0.000 0.624 382 A CB -0.763 18.207 19.000 -0.050 0.000 0.822 382 A HN 0.451 nan 8.150 nan 0.000 0.444 383 I N 0.064 120.606 120.570 -0.047 0.000 2.226 383 I HA -0.232 3.939 4.170 0.000 0.000 0.245 383 I C 2.953 179.152 176.117 0.138 0.000 1.100 383 I CA 1.341 62.619 61.300 -0.037 0.000 1.374 383 I CB -1.786 36.069 38.000 -0.242 0.000 1.057 383 I HN 0.362 nan 8.210 nan 0.000 0.413 384 A N 0.828 123.799 122.820 0.252 0.000 1.883 384 A HA -0.235 4.085 4.320 0.000 0.000 0.217 384 A C 2.014 179.695 177.584 0.162 0.000 1.186 384 A CA 2.137 54.355 52.037 0.303 0.000 0.624 384 A CB -0.677 18.509 19.000 0.310 0.000 0.822 384 A HN 0.375 nan 8.150 nan 0.000 0.444 385 D N -0.551 119.915 120.400 0.111 0.000 2.117 385 D HA -0.138 4.502 4.640 0.000 0.000 0.197 385 D C 2.215 178.545 176.300 0.050 0.000 0.987 385 D CA 1.516 55.557 54.000 0.067 0.000 0.829 385 D CB -0.452 40.377 40.800 0.048 0.000 0.961 385 D HN 0.649 nan 8.370 nan 0.000 0.460 386 Q N 0.124 119.949 119.800 0.043 0.000 2.084 386 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 386 Q C 2.288 178.306 176.000 0.031 0.000 0.978 386 Q CA 1.288 57.105 55.803 0.023 0.000 0.844 386 Q CB 0.084 28.824 28.738 0.003 0.000 0.898 386 Q HN 0.332 nan 8.270 nan 0.000 0.426 387 V N -3.466 116.486 119.914 0.063 0.000 3.541 387 V HA 0.350 4.470 4.120 0.000 0.000 0.267 387 V C 0.981 177.107 176.094 0.054 0.000 1.213 387 V CA 0.595 62.932 62.300 0.061 0.000 1.149 387 V CB -0.418 31.468 31.823 0.104 0.000 0.822 387 V HN 0.387 nan 8.190 nan 0.000 0.462 388 G N 1.009 109.843 108.800 0.058 0.000 2.298 388 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 388 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 388 G C -0.315 174.611 174.900 0.044 0.000 1.075 388 G CA 0.314 45.439 45.100 0.043 0.000 0.960 388 G HN 0.844 nan 8.290 nan 0.000 0.502 389 L N 0.120 121.382 121.223 0.065 0.000 2.601 389 L HA 0.453 4.793 4.340 0.000 0.000 0.277 389 L C 1.602 178.485 176.870 0.021 0.000 1.219 389 L CA 2.336 57.204 54.840 0.046 0.000 0.915 389 L CB 0.432 42.519 42.059 0.048 0.000 1.160 389 L HN 1.600 nan 8.230 nan 0.000 0.494 390 G N 3.784 112.594 108.800 0.016 0.000 2.259 390 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 390 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 390 G C 1.198 176.110 174.900 0.019 0.000 1.001 390 G CA 0.405 45.511 45.100 0.012 0.000 0.627 390 G HN 0.823 nan 8.290 nan 0.000 0.501 391 R N 0.691 121.203 120.500 0.021 0.000 2.152 391 R HA 0.272 4.612 4.340 0.000 0.000 0.232 391 R C 1.451 177.777 176.300 0.044 0.000 1.117 391 R CA 0.883 57.000 56.100 0.028 0.000 0.981 391 R CB -0.341 29.973 30.300 0.023 0.000 0.870 391 R HN 0.429 nan 8.270 nan 0.000 0.451 392 L N 0.000 121.243 121.223 0.033 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.871 54.840 0.052 0.000 0.813 392 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502