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 3it8_1_D DATA FIRST_RESID 1 DATA SEQUENCE ITLKYNYTVT LKDDGLYDGV FYDHYNDQLV TKISYNHETR HGNVNFRADW DATA SEQUENCE FNISRSPHTP GNDYNFNFWY SLMKETLEEI NKNDSTKTTS LSLITGCYET DATA SEQUENCE GLLFGSYGYV ETANGPLARY HTGDKRFTKM THKGFPKVGM LTVKNTLWKD DATA SEQUENCE VKAYLGGFEY MGCSLAILDY QKMAKGKIPK DTTPTVKVTG NELEDGNMTL DATA SEQUENCE EcTVNSFYPP DVITKWIESE HFKGEYKYVN GRYYPEWGRK SNYEPGEPGF DATA SEQUENCE PWNIKKDKDA NTYSLTDLVR TTSKMSSQPV cVVFHDTLEA QVYTcSEGc 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.045 176.117 -0.120 0.000 1.063 1 I CA 0.000 61.203 61.300 -0.162 0.000 1.566 1 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 2 T N 3.475 117.882 114.554 -0.244 0.000 2.933 2 T HA 0.714 5.065 4.350 0.002 0.000 0.305 2 T C -1.761 172.884 174.700 -0.092 0.000 1.092 2 T CA -0.450 61.591 62.100 -0.098 0.000 1.008 2 T CB 2.094 70.910 68.868 -0.086 0.000 1.102 2 T HN 0.599 nan 8.240 nan 0.000 0.469 3 L N 3.712 124.946 121.223 0.019 0.000 2.404 3 L HA 0.691 5.032 4.340 0.002 0.000 0.272 3 L C -0.829 176.074 176.870 0.055 0.000 0.980 3 L CA -0.359 54.482 54.840 0.002 0.000 0.836 3 L CB 1.212 43.194 42.059 -0.128 0.000 1.238 3 L HN 0.528 nan 8.230 nan 0.000 0.408 4 K N 3.987 124.493 120.400 0.177 0.000 2.397 4 K HA 0.519 4.840 4.320 0.002 0.000 0.253 4 K C -1.860 175.001 176.600 0.434 0.000 0.932 4 K CA -0.643 55.811 56.287 0.279 0.000 0.795 4 K CB 1.326 33.991 32.500 0.276 0.000 1.159 4 K HN 0.406 nan 8.250 nan 0.000 0.424 5 Y N 2.112 122.518 120.300 0.176 0.000 2.335 5 Y HA 0.350 4.901 4.550 0.002 0.000 0.338 5 Y C -0.135 175.774 175.900 0.014 0.000 0.977 5 Y CA -1.506 56.632 58.100 0.063 0.000 1.114 5 Y CB 1.690 40.320 38.460 0.283 0.000 1.182 5 Y HN 0.568 nan 8.280 nan 0.000 0.463 6 N N 3.378 122.013 118.700 -0.108 0.000 2.491 6 N HA 0.248 4.989 4.740 0.002 0.000 0.274 6 N C -2.084 173.404 175.510 -0.037 0.000 1.023 6 N CA -0.514 52.545 53.050 0.015 0.000 0.902 6 N CB 0.510 39.047 38.487 0.084 0.000 1.267 6 N HN 0.369 nan 8.380 nan 0.000 0.503 7 Y N 1.266 121.663 120.300 0.163 0.000 2.331 7 Y HA 0.477 5.028 4.550 0.002 0.000 0.338 7 Y C 0.225 176.212 175.900 0.144 0.000 0.992 7 Y CA -0.461 57.770 58.100 0.218 0.000 1.121 7 Y CB 2.094 40.616 38.460 0.103 0.000 1.184 7 Y HN 0.259 nan 8.280 nan 0.000 0.469 8 T N 3.383 118.132 114.554 0.325 0.000 2.991 8 T HA 0.487 4.838 4.350 0.002 0.000 0.303 8 T C -0.947 173.904 174.700 0.252 0.000 1.015 8 T CA -0.802 61.445 62.100 0.244 0.000 1.007 8 T CB 0.901 69.901 68.868 0.221 0.000 1.034 8 T HN 0.490 nan 8.240 nan 0.000 0.446 9 V N 1.187 121.216 119.914 0.191 0.000 2.513 9 V HA 0.959 5.080 4.120 0.002 0.000 0.299 9 V C -0.418 175.800 176.094 0.207 0.000 1.035 9 V CA -0.453 61.971 62.300 0.206 0.000 0.889 9 V CB 1.592 33.445 31.823 0.051 0.000 0.988 9 V HN 0.869 nan 8.190 nan 0.000 0.440 10 T N 4.675 119.371 114.554 0.237 0.000 2.893 10 T HA 0.485 4.836 4.350 0.002 0.000 0.291 10 T C 0.614 175.376 174.700 0.102 0.000 1.028 10 T CA -0.534 61.666 62.100 0.167 0.000 0.995 10 T CB 2.090 71.041 68.868 0.139 0.000 1.051 10 T HN 0.676 nan 8.240 nan 0.000 0.470 11 L N 0.844 122.054 121.223 -0.022 0.000 2.552 11 L HA 0.078 4.419 4.340 0.002 0.000 0.227 11 L C 1.062 177.825 176.870 -0.178 0.000 1.146 11 L CA 0.608 55.279 54.840 -0.282 0.000 0.858 11 L CB -0.154 41.756 42.059 -0.250 0.000 0.969 11 L HN 0.661 nan 8.230 nan 0.000 0.451 12 K N 0.475 120.847 120.400 -0.046 0.000 2.104 12 K HA -0.281 4.040 4.320 0.002 0.000 0.393 12 K C 0.642 177.215 176.600 -0.044 0.000 1.666 12 K CA 1.511 57.788 56.287 -0.017 0.000 0.850 12 K CB -0.885 31.615 32.500 0.000 0.000 1.151 12 K HN 0.485 nan 8.250 nan 0.000 0.823 13 D N 0.632 121.013 120.400 -0.031 0.000 1.409 13 D HA -0.066 4.575 4.640 0.002 0.000 0.332 13 D C -0.051 176.216 176.300 -0.056 0.000 1.243 13 D CA 1.091 55.072 54.000 -0.033 0.000 1.026 13 D CB -0.170 40.617 40.800 -0.021 0.000 1.894 13 D HN 0.473 nan 8.370 nan 0.000 0.621 14 D N -1.171 119.198 120.400 -0.051 0.000 2.303 14 D HA 0.599 5.240 4.640 0.002 0.000 0.236 14 D C 0.456 176.715 176.300 -0.068 0.000 1.068 14 D CA 0.266 54.230 54.000 -0.059 0.000 0.830 14 D CB 1.572 42.350 40.800 -0.036 0.000 1.109 14 D HN 0.632 nan 8.370 nan 0.000 0.496 15 G N 1.184 109.926 108.800 -0.097 0.000 2.061 15 G HA2 -0.096 3.865 3.960 0.002 0.000 0.059 15 G HA3 -0.096 3.865 3.960 0.002 0.000 0.059 15 G C -0.724 174.113 174.900 -0.106 0.000 1.013 15 G CA -0.797 44.255 45.100 -0.080 0.000 1.185 15 G HN 0.418 nan 8.290 nan 0.000 0.410 16 L N 0.316 121.499 121.223 -0.067 0.000 2.475 16 L HA 0.573 4.914 4.340 0.002 0.000 0.250 16 L C -0.225 176.655 176.870 0.017 0.000 1.224 16 L CA -0.525 54.347 54.840 0.053 0.000 0.821 16 L CB 0.168 42.186 42.059 -0.068 0.000 1.141 16 L HN 0.430 nan 8.230 nan 0.000 0.494 17 Y N -0.609 119.846 120.300 0.257 0.000 2.328 17 Y HA 0.280 4.831 4.550 0.002 0.000 0.337 17 Y C 0.020 176.180 175.900 0.434 0.000 0.966 17 Y CA -0.736 57.508 58.100 0.240 0.000 1.136 17 Y CB 1.012 39.535 38.460 0.106 0.000 1.170 17 Y HN 0.429 nan 8.280 nan 0.000 0.470 18 D N 1.685 122.370 120.400 0.476 0.000 2.283 18 D HA 0.513 5.154 4.640 0.002 0.000 0.248 18 D C -0.014 176.587 176.300 0.502 0.000 1.072 18 D CA 0.050 54.353 54.000 0.505 0.000 0.929 18 D CB 1.924 42.935 40.800 0.352 0.000 1.182 18 D HN 0.794 nan 8.370 nan 0.000 0.433 19 G N -0.453 108.642 108.800 0.491 0.000 2.662 19 G HA2 0.579 4.540 3.960 0.002 0.000 0.302 19 G HA3 0.579 4.540 3.960 0.002 0.000 0.302 19 G C -0.865 174.332 174.900 0.494 0.000 1.389 19 G CA -0.583 44.859 45.100 0.569 0.000 0.998 19 G HN 0.334 nan 8.290 nan 0.000 0.502 20 V N -0.498 119.668 119.914 0.419 0.000 3.078 20 V HA 0.902 5.023 4.120 0.002 0.000 0.311 20 V C -1.356 174.864 176.094 0.211 0.000 1.138 20 V CA -1.364 61.034 62.300 0.164 0.000 1.007 20 V CB 1.895 33.669 31.823 -0.082 0.000 1.045 20 V HN 0.922 nan 8.190 nan 0.000 0.432 21 F N 2.284 122.043 119.950 -0.317 0.000 2.581 21 F HA 0.849 5.377 4.527 0.001 0.000 0.311 21 F C -1.863 173.490 175.800 -0.745 0.000 1.113 21 F CA -0.904 56.839 58.000 -0.427 0.000 0.935 21 F CB 1.956 40.756 39.000 -0.333 0.000 1.232 21 F HN 0.596 nan 8.300 nan 0.000 0.445 22 Y N 3.699 123.114 120.300 -1.475 0.000 2.425 22 Y HA 0.365 4.916 4.550 0.002 0.000 0.344 22 Y C -0.867 174.140 175.900 -1.488 0.000 0.969 22 Y CA -0.955 56.440 58.100 -1.175 0.000 1.052 22 Y CB 1.739 39.872 38.460 -0.546 0.000 1.215 22 Y HN 0.494 nan 8.280 nan 0.000 0.451 23 D N 2.589 122.434 120.400 -0.926 0.000 2.440 23 D HA 0.194 4.835 4.640 0.002 0.000 0.239 23 D C -1.202 174.939 176.300 -0.266 0.000 1.084 23 D CA -0.313 53.405 54.000 -0.470 0.000 0.843 23 D CB 0.494 41.107 40.800 -0.313 0.000 1.097 23 D HN 0.611 nan 8.370 nan 0.000 0.531 24 H N 3.461 122.588 119.070 0.094 0.000 2.505 24 H HA 0.141 4.698 4.556 0.002 0.000 0.338 24 H C -1.062 174.380 175.328 0.190 0.000 1.057 24 H CA -0.505 55.619 56.048 0.127 0.000 1.202 24 H CB 1.397 31.189 29.762 0.050 0.000 1.466 24 H HN 0.415 nan 8.280 nan 0.000 0.499 25 Y N 5.459 125.935 120.300 0.293 0.000 2.385 25 Y HA 0.111 4.662 4.550 0.001 0.000 0.341 25 Y C 0.353 176.406 175.900 0.254 0.000 0.965 25 Y CA -0.517 57.737 58.100 0.256 0.000 1.180 25 Y CB -0.076 38.672 38.460 0.479 0.000 1.139 25 Y HN 0.780 nan 8.280 nan 0.000 0.502 26 N N 2.119 120.599 118.700 -0.366 0.000 1.217 26 N HA -0.302 4.439 4.740 0.002 0.000 0.134 26 N C 0.121 175.597 175.510 -0.056 0.000 0.831 26 N CA 1.873 54.751 53.050 -0.286 0.000 0.924 26 N CB -0.901 37.415 38.487 -0.284 0.000 1.146 26 N HN 0.833 nan 8.380 nan 0.000 0.558 27 D N 0.736 121.157 120.400 0.036 0.000 2.358 27 D HA 0.040 4.681 4.640 0.002 0.000 0.224 27 D C -0.317 176.118 176.300 0.225 0.000 1.123 27 D CA 0.377 54.423 54.000 0.076 0.000 0.833 27 D CB -0.181 40.699 40.800 0.133 0.000 0.946 27 D HN 0.270 nan 8.370 nan 0.000 0.505 28 Q N 1.029 121.043 119.800 0.355 0.000 2.331 28 Q HA 0.258 4.599 4.340 0.002 0.000 0.257 28 Q C -0.218 176.087 176.000 0.507 0.000 0.957 28 Q CA -0.920 55.168 55.803 0.474 0.000 0.923 28 Q CB 2.083 31.212 28.738 0.651 0.000 1.212 28 Q HN 0.257 nan 8.270 nan 0.000 0.443 29 L N 3.505 124.942 121.223 0.358 0.000 2.455 29 L HA -0.009 4.332 4.340 0.002 0.000 0.272 29 L C 0.362 177.326 176.870 0.157 0.000 1.174 29 L CA 0.660 55.534 54.840 0.057 0.000 0.869 29 L CB 0.682 42.633 42.059 -0.181 0.000 1.130 29 L HN 0.492 nan 8.230 nan 0.000 0.474 30 V N 2.865 122.792 119.914 0.022 0.000 3.048 30 V HA 0.264 4.385 4.120 0.002 0.000 0.241 30 V C 0.563 176.665 176.094 0.013 0.000 1.129 30 V CA 0.877 63.146 62.300 -0.052 0.000 1.128 30 V CB 0.433 32.138 31.823 -0.196 0.000 0.849 30 V HN 0.886 nan 8.190 nan 0.000 0.475 31 T N 0.731 115.267 114.554 -0.030 0.000 2.993 31 T HA 0.422 4.773 4.350 0.002 0.000 0.312 31 T C -1.091 173.533 174.700 -0.128 0.000 1.115 31 T CA -0.558 61.535 62.100 -0.011 0.000 1.027 31 T CB 2.713 71.535 68.868 -0.077 0.000 1.116 31 T HN 0.204 nan 8.240 nan 0.000 0.464 32 K N 3.186 123.564 120.400 -0.037 0.000 2.397 32 K HA 0.776 5.097 4.320 0.002 0.000 0.253 32 K C -1.554 174.925 176.600 -0.202 0.000 0.932 32 K CA -0.735 55.432 56.287 -0.200 0.000 0.795 32 K CB 1.242 33.696 32.500 -0.078 0.000 1.159 32 K HN 0.563 nan 8.250 nan 0.000 0.424 33 I N 2.593 122.971 120.570 -0.320 0.000 2.619 33 I HA 0.287 4.458 4.170 0.002 0.000 0.292 33 I C -0.850 174.958 176.117 -0.515 0.000 1.100 33 I CA -0.685 60.362 61.300 -0.422 0.000 1.043 33 I CB 2.431 40.096 38.000 -0.558 0.000 1.239 33 I HN 0.741 nan 8.210 nan 0.000 0.420 34 S N 3.855 119.274 115.700 -0.468 0.000 2.569 34 S HA 0.477 4.948 4.470 0.002 0.000 0.280 34 S C -1.097 173.374 174.600 -0.215 0.000 1.111 34 S CA -0.779 57.269 58.200 -0.254 0.000 0.887 34 S CB 1.666 64.806 63.200 -0.101 0.000 1.095 34 S HN 0.488 nan 8.310 nan 0.000 0.476 35 Y N 3.096 123.322 120.300 -0.123 0.000 2.436 35 Y HA 0.314 4.865 4.550 0.002 0.000 0.336 35 Y C 0.393 176.126 175.900 -0.279 0.000 1.049 35 Y CA -0.354 57.618 58.100 -0.213 0.000 1.294 35 Y CB 0.434 38.569 38.460 -0.542 0.000 1.179 35 Y HN 0.836 nan 8.280 nan 0.000 0.520 36 N N 5.485 123.769 118.700 -0.693 0.000 2.406 36 N HA -0.010 4.731 4.740 0.002 0.000 0.251 36 N C 0.722 175.775 175.510 -0.761 0.000 1.069 36 N CA 0.159 52.898 53.050 -0.517 0.000 0.947 36 N CB 0.235 38.536 38.487 -0.311 0.000 1.111 36 N HN 0.832 nan 8.380 nan 0.000 0.497 37 H N 2.231 121.120 119.070 -0.301 0.000 2.457 37 H HA -0.089 4.468 4.556 0.002 0.000 0.294 37 H C 1.135 176.386 175.328 -0.129 0.000 1.064 37 H CA 0.979 56.937 56.048 -0.150 0.000 1.330 37 H CB 0.623 30.405 29.762 0.034 0.000 1.395 37 H HN 0.713 nan 8.280 nan 0.000 0.541 38 E N 0.300 120.474 120.200 -0.043 0.000 2.016 38 E HA -0.105 4.246 4.350 0.002 0.000 0.190 38 E C 1.781 178.296 176.600 -0.141 0.000 0.985 38 E CA 1.394 57.759 56.400 -0.059 0.000 0.802 38 E CB 0.301 29.966 29.700 -0.057 0.000 0.762 38 E HN 0.219 nan 8.360 nan 0.000 0.448 39 T N 0.156 114.554 114.554 -0.259 0.000 2.904 39 T HA -0.032 4.319 4.350 0.002 0.000 0.267 39 T C 0.354 174.797 174.700 -0.429 0.000 1.059 39 T CA 0.625 62.486 62.100 -0.399 0.000 1.137 39 T CB 0.089 68.581 68.868 -0.627 0.000 0.879 39 T HN 0.136 nan 8.240 nan 0.000 0.467 40 R N 1.354 121.578 120.500 -0.460 0.000 3.644 40 R HA -0.108 4.233 4.340 0.002 0.000 0.308 40 R C -0.116 176.083 176.300 -0.169 0.000 1.161 40 R CA 0.865 56.772 56.100 -0.320 0.000 0.819 40 R CB -2.962 27.325 30.300 -0.021 0.000 1.363 40 R HN 0.917 nan 8.270 nan 0.000 0.479 41 H N -4.374 114.452 119.070 -0.406 0.000 2.948 41 H HA 0.622 5.179 4.556 0.002 0.000 0.315 41 H C 0.116 175.347 175.328 -0.162 0.000 1.360 41 H CA -0.701 55.301 56.048 -0.077 0.000 1.125 41 H CB 1.205 30.969 29.762 0.003 0.000 1.844 41 H HN 0.103 nan 8.280 nan 0.000 0.529 42 G N 0.309 109.244 108.800 0.226 0.000 2.537 42 G HA2 0.310 4.271 3.960 0.002 0.000 0.273 42 G HA3 0.310 4.271 3.960 0.002 0.000 0.273 42 G C -0.776 173.999 174.900 -0.208 0.000 1.189 42 G CA -0.652 44.390 45.100 -0.097 0.000 0.881 42 G HN 0.654 nan 8.290 nan 0.000 0.535 43 N N -0.813 117.727 118.700 -0.267 0.000 2.235 43 N HA 0.284 5.025 4.740 0.002 0.000 0.293 43 N C -0.848 174.537 175.510 -0.208 0.000 1.083 43 N CA -0.500 52.440 53.050 -0.184 0.000 0.801 43 N CB 2.461 40.889 38.487 -0.097 0.000 1.559 43 N HN 0.197 nan 8.380 nan 0.000 0.472 44 V N 2.961 122.785 119.914 -0.150 0.000 2.427 44 V HA 0.131 4.252 4.120 0.002 0.000 0.268 44 V C 1.130 177.177 176.094 -0.078 0.000 1.046 44 V CA -0.181 62.049 62.300 -0.117 0.000 0.970 44 V CB 0.336 32.114 31.823 -0.075 0.000 1.001 44 V HN 0.556 nan 8.190 nan 0.000 0.476 45 N N 3.516 122.183 118.700 -0.054 0.000 2.402 45 N HA 0.121 4.862 4.740 0.002 0.000 0.174 45 N C -0.096 175.474 175.510 0.100 0.000 1.027 45 N CA 0.651 53.706 53.050 0.008 0.000 0.891 45 N CB 0.602 39.094 38.487 0.008 0.000 1.016 45 N HN 0.602 nan 8.380 nan 0.000 0.439 46 F N 0.470 120.377 119.950 -0.072 0.000 2.601 46 F HA 0.552 5.080 4.527 0.001 0.000 0.309 46 F C -1.186 174.577 175.800 -0.062 0.000 1.089 46 F CA -1.108 56.861 58.000 -0.052 0.000 0.940 46 F CB 1.825 40.804 39.000 -0.035 0.000 1.273 46 F HN -0.322 nan 8.300 nan 0.000 0.450 47 R N 4.049 124.028 120.500 -0.868 0.000 2.512 47 R HA 0.702 5.043 4.340 0.002 0.000 0.291 47 R C -1.516 174.302 176.300 -0.803 0.000 1.097 47 R CA -0.354 55.427 56.100 -0.532 0.000 0.940 47 R CB 1.369 31.509 30.300 -0.266 0.000 1.198 47 R HN 0.860 nan 8.270 nan 0.000 0.429 48 A N 3.145 125.674 122.820 -0.485 0.000 2.540 48 A HA 0.048 4.369 4.320 0.002 0.000 0.239 48 A C 0.828 178.175 177.584 -0.395 0.000 1.061 48 A CA 0.511 52.303 52.037 -0.408 0.000 0.758 48 A CB 0.154 18.788 19.000 -0.609 0.000 0.991 48 A HN 0.948 nan 8.150 nan 0.000 0.502 49 D N 2.617 122.895 120.400 -0.202 0.000 2.178 49 D HA -0.211 4.430 4.640 0.002 0.000 0.201 49 D C 1.383 177.701 176.300 0.031 0.000 0.980 49 D CA 1.697 55.658 54.000 -0.066 0.000 0.842 49 D CB -0.339 40.486 40.800 0.042 0.000 0.948 49 D HN 0.926 nan 8.370 nan 0.000 0.472 50 W N 0.049 121.405 121.300 0.092 0.000 3.047 50 W HA 0.247 4.909 4.660 0.002 0.000 0.250 50 W C -0.141 176.453 176.519 0.125 0.000 1.314 50 W CA -0.887 56.516 57.345 0.096 0.000 1.540 50 W CB -0.842 28.687 29.460 0.115 0.000 1.127 50 W HN -0.268 nan 8.180 nan 0.000 0.679 51 F N 4.467 124.182 119.950 -0.392 0.000 2.350 51 F HA 0.325 4.853 4.527 0.001 0.000 0.365 51 F C 0.122 175.786 175.800 -0.228 0.000 1.122 51 F CA -1.309 56.461 58.000 -0.385 0.000 1.139 51 F CB 0.228 38.782 39.000 -0.743 0.000 1.220 51 F HN -0.235 nan 8.300 nan 0.000 0.499 52 N N 7.356 125.713 118.700 -0.573 0.000 2.469 52 N HA 0.037 4.778 4.740 0.002 0.000 0.239 52 N C 1.238 176.256 175.510 -0.820 0.000 1.053 52 N CA 0.027 52.782 53.050 -0.493 0.000 0.937 52 N CB 0.596 38.916 38.487 -0.279 0.000 1.163 52 N HN 0.957 nan 8.380 nan 0.000 0.509 53 I N 2.690 122.801 120.570 -0.764 0.000 2.657 53 I HA -0.251 3.920 4.170 0.002 0.000 0.261 53 I C 1.396 177.275 176.117 -0.398 0.000 1.212 53 I CA 0.927 61.832 61.300 -0.659 0.000 1.453 53 I CB 0.239 38.114 38.000 -0.208 0.000 1.092 53 I HN 0.450 nan 8.210 nan 0.000 0.452 54 S N 0.202 115.713 115.700 -0.315 0.000 2.461 54 S HA 0.013 4.484 4.470 0.002 0.000 0.228 54 S C 1.675 176.151 174.600 -0.205 0.000 1.005 54 S CA 0.544 58.617 58.200 -0.211 0.000 0.942 54 S CB -0.123 62.981 63.200 -0.161 0.000 0.776 54 S HN 0.455 nan 8.310 nan 0.000 0.514 55 R N 0.739 121.078 120.500 -0.268 0.000 2.334 55 R HA 0.224 4.565 4.340 0.002 0.000 0.220 55 R C 0.285 176.475 176.300 -0.183 0.000 0.917 55 R CA 0.090 56.069 56.100 -0.200 0.000 1.073 55 R CB 0.241 30.428 30.300 -0.188 0.000 1.056 55 R HN 0.074 nan 8.270 nan 0.000 0.506 56 S N 0.976 116.544 115.700 -0.220 0.000 2.060 56 S HA 0.273 4.744 4.470 0.002 0.000 0.156 56 S C -2.034 172.545 174.600 -0.034 0.000 1.690 56 S CA -1.678 56.473 58.200 -0.081 0.000 1.238 56 S CB 0.786 63.938 63.200 -0.079 0.000 1.150 56 S HN -0.065 nan 8.310 nan 0.000 0.437 57 P HA -0.142 nan 4.420 nan 0.000 0.218 57 P C 0.647 177.780 177.300 -0.278 0.000 1.146 57 P CA 1.252 64.213 63.100 -0.231 0.000 0.820 57 P CB 0.002 31.493 31.700 -0.349 0.000 0.778 58 H N -2.836 116.317 119.070 0.138 0.000 2.529 58 H HA 0.214 4.771 4.556 0.002 0.000 0.277 58 H C 0.162 175.680 175.328 0.316 0.000 1.004 58 H CA 0.409 56.581 56.048 0.207 0.000 1.167 58 H CB -0.164 29.719 29.762 0.202 0.000 1.445 58 H HN 0.057 nan 8.280 nan 0.000 0.554 59 T N 3.937 118.692 114.554 0.334 0.000 2.780 59 T HA 0.195 4.546 4.350 0.002 0.000 0.294 59 T C -2.191 172.537 174.700 0.048 0.000 0.949 59 T CA -1.250 61.053 62.100 0.338 0.000 1.074 59 T CB 1.455 70.513 68.868 0.317 0.000 0.910 59 T HN 0.075 nan 8.240 nan 0.000 0.501 60 P HA 0.136 nan 4.420 nan 0.000 0.263 60 P C 0.514 177.648 177.300 -0.276 0.000 1.175 60 P CA 0.068 63.088 63.100 -0.134 0.000 0.761 60 P CB 0.350 31.966 31.700 -0.140 0.000 0.794 61 G N 1.742 110.432 108.800 -0.182 0.000 2.563 61 G HA2 0.233 4.194 3.960 0.002 0.000 0.283 61 G HA3 0.233 4.194 3.960 0.002 0.000 0.283 61 G C -0.275 174.525 174.900 -0.166 0.000 1.309 61 G CA -0.629 44.368 45.100 -0.171 0.000 1.022 61 G HN 0.608 nan 8.290 nan 0.000 0.501 62 N N 0.203 118.833 118.700 -0.117 0.000 2.738 62 N HA -0.142 4.599 4.740 0.002 0.000 0.249 62 N C -0.578 174.909 175.510 -0.038 0.000 1.047 62 N CA 1.069 54.073 53.050 -0.077 0.000 0.707 62 N CB -1.266 37.170 38.487 -0.084 0.000 0.937 62 N HN 0.692 nan 8.380 nan 0.000 0.545 63 D N -0.755 119.621 120.400 -0.040 0.000 2.803 63 D HA -0.257 4.384 4.640 0.002 0.000 0.233 63 D C -0.231 176.182 176.300 0.189 0.000 1.182 63 D CA 1.135 55.188 54.000 0.088 0.000 0.726 63 D CB -1.293 39.530 40.800 0.039 0.000 0.987 63 D HN 0.636 nan 8.370 nan 0.000 0.412 64 Y N -1.520 118.661 120.300 -0.198 0.000 3.825 64 Y HA -0.377 4.174 4.550 0.002 0.000 0.221 64 Y C 0.957 176.814 175.900 -0.070 0.000 1.195 64 Y CA 0.862 58.802 58.100 -0.267 0.000 1.699 64 Y CB -2.857 35.111 38.460 -0.820 0.000 1.531 64 Y HN 0.508 nan 8.280 nan 0.000 0.640 65 N N -2.669 116.024 118.700 -0.011 0.000 2.721 65 N HA -0.307 4.434 4.740 0.002 0.000 0.249 65 N C 0.929 176.563 175.510 0.206 0.000 1.072 65 N CA 0.609 53.607 53.050 -0.088 0.000 0.710 65 N CB -1.149 37.027 38.487 -0.519 0.000 0.993 65 N HN 0.566 nan 8.380 nan 0.000 0.547 66 F N 1.410 121.449 119.950 0.149 0.000 2.069 66 F HA -0.193 4.335 4.527 0.002 0.000 0.298 66 F C 2.033 177.987 175.800 0.257 0.000 1.113 66 F CA 1.782 59.929 58.000 0.245 0.000 1.214 66 F CB -0.097 38.964 39.000 0.101 0.000 0.978 66 F HN 0.160 nan 8.300 nan 0.000 0.474 67 N N 0.269 119.130 118.700 0.269 0.000 2.104 67 N HA -0.263 4.478 4.740 0.002 0.000 0.190 67 N C 1.878 177.421 175.510 0.054 0.000 1.024 67 N CA 1.763 54.929 53.050 0.193 0.000 0.853 67 N CB -1.181 37.439 38.487 0.222 0.000 1.008 67 N HN 0.453 nan 8.380 nan 0.000 0.424 68 F N 0.375 120.247 119.950 -0.130 0.000 2.046 68 F HA -0.177 4.351 4.527 0.002 0.000 0.297 68 F C 2.095 177.688 175.800 -0.344 0.000 1.123 68 F CA 1.534 59.370 58.000 -0.275 0.000 1.199 68 F CB -0.624 38.112 39.000 -0.439 0.000 0.972 68 F HN 0.017 nan 8.300 nan 0.000 0.474 69 W N -1.071 120.093 121.300 -0.227 0.000 2.355 69 W HA -0.203 4.458 4.660 0.002 0.000 0.309 69 W C 2.520 178.752 176.519 -0.478 0.000 1.206 69 W CA 1.447 58.527 57.345 -0.442 0.000 1.284 69 W CB -1.153 27.998 29.460 -0.515 0.000 1.145 69 W HN 0.221 nan 8.180 nan 0.000 0.502 70 Y N 1.096 121.156 120.300 -0.401 0.000 2.081 70 Y HA -0.388 4.163 4.550 0.002 0.000 0.280 70 Y C 2.746 178.421 175.900 -0.375 0.000 1.163 70 Y CA 2.418 60.229 58.100 -0.481 0.000 1.135 70 Y CB -1.149 36.879 38.460 -0.720 0.000 0.970 70 Y HN -0.103 nan 8.280 nan 0.000 0.498 71 S N -0.305 115.155 115.700 -0.399 0.000 2.353 71 S HA -0.201 4.270 4.470 0.002 0.000 0.222 71 S C 2.025 176.341 174.600 -0.474 0.000 1.035 71 S CA 1.537 59.481 58.200 -0.427 0.000 1.025 71 S CB -0.875 62.197 63.200 -0.214 0.000 0.902 71 S HN 0.479 nan 8.310 nan 0.000 0.440 72 L N 1.171 122.082 121.223 -0.520 0.000 2.141 72 L HA 0.165 4.506 4.340 0.002 0.000 0.209 72 L C 2.245 178.934 176.870 -0.301 0.000 1.094 72 L CA 1.742 56.311 54.840 -0.452 0.000 0.763 72 L CB -0.624 41.018 42.059 -0.695 0.000 0.908 72 L HN 0.414 nan 8.230 nan 0.000 0.437 73 M N -1.138 118.287 119.600 -0.291 0.000 2.236 73 M HA -0.152 4.329 4.480 0.002 0.000 0.266 73 M C 2.235 178.345 176.300 -0.316 0.000 1.070 73 M CA 1.296 56.469 55.300 -0.212 0.000 1.137 73 M CB -0.289 32.224 32.600 -0.145 0.000 1.378 73 M HN 0.193 nan 8.290 nan 0.000 0.426 74 K N 0.951 121.032 120.400 -0.532 0.000 2.026 74 K HA -0.227 4.094 4.320 0.002 0.000 0.208 74 K C 1.879 178.175 176.600 -0.507 0.000 1.048 74 K CA 1.654 57.542 56.287 -0.665 0.000 0.929 74 K CB -0.095 31.857 32.500 -0.914 0.000 0.713 74 K HN 0.309 nan 8.250 nan 0.000 0.439 75 E N -0.289 119.680 120.200 -0.384 0.000 2.058 75 E HA -0.174 4.177 4.350 0.002 0.000 0.194 75 E C 1.604 178.091 176.600 -0.189 0.000 0.997 75 E CA 1.868 58.111 56.400 -0.261 0.000 0.801 75 E CB -0.001 29.575 29.700 -0.207 0.000 0.746 75 E HN 0.330 nan 8.360 nan 0.000 0.450 76 T N 1.627 116.082 114.554 -0.165 0.000 2.746 76 T HA -0.163 4.188 4.350 0.002 0.000 0.267 76 T C 1.740 176.392 174.700 -0.081 0.000 1.039 76 T CA 1.067 63.107 62.100 -0.099 0.000 1.142 76 T CB -0.242 68.579 68.868 -0.078 0.000 0.866 76 T HN 0.111 nan 8.240 nan 0.000 0.444 77 L N 1.478 122.638 121.223 -0.106 0.000 2.056 77 L HA -0.001 4.340 4.340 0.002 0.000 0.207 77 L C 2.231 179.096 176.870 -0.008 0.000 1.078 77 L CA 1.710 56.530 54.840 -0.033 0.000 0.749 77 L CB -0.782 41.281 42.059 0.006 0.000 0.901 77 L HN 0.260 nan 8.230 nan 0.000 0.433 78 E N -0.663 119.483 120.200 -0.091 0.000 2.051 78 E HA -0.215 4.136 4.350 0.002 0.000 0.192 78 E C 1.977 178.569 176.600 -0.012 0.000 0.991 78 E CA 1.354 57.733 56.400 -0.036 0.000 0.799 78 E CB -0.095 29.533 29.700 -0.120 0.000 0.748 78 E HN 0.521 nan 8.360 nan 0.000 0.449 79 E N 0.718 120.897 120.200 -0.036 0.000 2.077 79 E HA -0.171 4.180 4.350 0.002 0.000 0.193 79 E C 2.217 178.815 176.600 -0.003 0.000 0.989 79 E CA 0.781 57.169 56.400 -0.020 0.000 0.800 79 E CB -0.273 29.411 29.700 -0.028 0.000 0.746 79 E HN 0.369 nan 8.360 nan 0.000 0.452 80 I N 1.811 122.382 120.570 0.002 0.000 2.335 80 I HA -0.252 3.919 4.170 0.002 0.000 0.251 80 I C 1.616 177.747 176.117 0.023 0.000 1.129 80 I CA 0.854 62.164 61.300 0.015 0.000 1.402 80 I CB -0.263 37.749 38.000 0.021 0.000 1.069 80 I HN 0.020 nan 8.210 nan 0.000 0.424 81 N N 0.775 119.495 118.700 0.034 0.000 2.515 81 N HA -0.069 4.673 4.740 0.002 0.000 0.185 81 N C 1.529 177.056 175.510 0.029 0.000 1.109 81 N CA 0.617 53.691 53.050 0.040 0.000 0.903 81 N CB 0.022 38.549 38.487 0.067 0.000 0.969 81 N HN 0.411 nan 8.380 nan 0.000 0.450 82 K N 0.532 120.944 120.400 0.020 0.000 2.025 82 K HA -0.042 4.279 4.320 0.002 0.000 0.207 82 K C 0.645 177.251 176.600 0.009 0.000 1.049 82 K CA 0.491 56.786 56.287 0.014 0.000 0.933 82 K CB -0.078 32.426 32.500 0.007 0.000 0.714 82 K HN 0.023 nan 8.250 nan 0.000 0.438 83 N N 2.343 121.047 118.700 0.006 0.000 2.402 83 N HA -0.080 4.661 4.740 0.002 0.000 0.259 83 N C 0.049 175.563 175.510 0.007 0.000 1.167 83 N CA 0.345 53.396 53.050 0.002 0.000 0.949 83 N CB 0.619 39.104 38.487 -0.002 0.000 1.212 83 N HN 0.069 nan 8.380 nan 0.000 0.493 84 D N 1.627 122.031 120.400 0.007 0.000 2.393 84 D HA -0.139 4.502 4.640 0.002 0.000 0.220 84 D C 0.669 176.974 176.300 0.008 0.000 0.974 84 D CA 0.773 54.778 54.000 0.009 0.000 0.931 84 D CB 0.336 41.140 40.800 0.007 0.000 0.889 84 D HN 0.626 nan 8.370 nan 0.000 0.512 85 S N -1.958 113.745 115.700 0.005 0.000 2.575 85 S HA 0.061 4.532 4.470 0.002 0.000 0.215 85 S C 1.333 175.936 174.600 0.005 0.000 0.966 85 S CA 0.034 58.236 58.200 0.003 0.000 0.911 85 S CB 0.688 63.887 63.200 -0.002 0.000 0.780 85 S HN 0.029 nan 8.310 nan 0.000 0.514 86 T N 0.514 115.074 114.554 0.009 0.000 2.964 86 T HA 0.289 4.640 4.350 0.002 0.000 0.250 86 T C 0.307 175.021 174.700 0.022 0.000 0.982 86 T CA -0.495 61.614 62.100 0.015 0.000 0.959 86 T CB -0.023 68.854 68.868 0.015 0.000 1.141 86 T HN 0.435 nan 8.240 nan 0.000 0.494 87 K N 2.911 123.324 120.400 0.023 0.000 2.454 87 K HA -0.091 4.230 4.320 0.002 0.000 0.261 87 K C -0.950 175.669 176.600 0.032 0.000 1.053 87 K CA 0.856 57.160 56.287 0.029 0.000 1.159 87 K CB -0.002 32.512 32.500 0.023 0.000 0.786 87 K HN 0.154 nan 8.250 nan 0.000 0.485 88 T N 3.335 117.914 114.554 0.042 0.000 2.896 88 T HA 0.174 4.525 4.350 0.002 0.000 0.297 88 T C 0.861 175.591 174.700 0.051 0.000 1.108 88 T CA -0.788 61.340 62.100 0.046 0.000 1.004 88 T CB 1.843 70.742 68.868 0.052 0.000 1.159 88 T HN 0.584 nan 8.240 nan 0.000 0.499 89 T N 1.579 116.161 114.554 0.047 0.000 2.812 89 T HA 0.075 4.426 4.350 0.002 0.000 0.264 89 T C 1.042 175.782 174.700 0.066 0.000 1.042 89 T CA 0.963 63.089 62.100 0.043 0.000 1.140 89 T CB -0.059 68.833 68.868 0.041 0.000 0.870 89 T HN 0.779 nan 8.240 nan 0.000 0.445 90 S N -0.435 115.313 115.700 0.081 0.000 2.671 90 S HA 0.737 5.208 4.470 0.002 0.000 0.277 90 S C -1.823 172.835 174.600 0.096 0.000 1.165 90 S CA -1.099 57.163 58.200 0.103 0.000 0.822 90 S CB 2.035 65.301 63.200 0.111 0.000 1.150 90 S HN 0.105 nan 8.310 nan 0.000 0.479 91 L N 0.784 122.067 121.223 0.099 0.000 2.431 91 L HA 0.845 5.186 4.340 0.002 0.000 0.266 91 L C -1.116 175.812 176.870 0.096 0.000 0.978 91 L CA 0.070 54.958 54.840 0.080 0.000 0.822 91 L CB 2.187 44.273 42.059 0.044 0.000 1.310 91 L HN 0.927 nan 8.230 nan 0.000 0.409 92 S N 3.865 119.623 115.700 0.098 0.000 2.536 92 S HA 0.695 5.166 4.470 0.002 0.000 0.287 92 S C -1.460 173.185 174.600 0.075 0.000 1.101 92 S CA -0.427 57.841 58.200 0.113 0.000 0.950 92 S CB 1.844 65.123 63.200 0.132 0.000 1.056 92 S HN 0.567 nan 8.310 nan 0.000 0.481 93 L N 4.564 125.830 121.223 0.073 0.000 2.295 93 L HA 0.574 4.915 4.340 0.002 0.000 0.281 93 L C -1.409 175.485 176.870 0.039 0.000 1.018 93 L CA -0.347 54.485 54.840 -0.014 0.000 0.841 93 L CB 0.291 42.215 42.059 -0.225 0.000 1.218 93 L HN 0.485 nan 8.230 nan 0.000 0.424 94 I N 4.298 124.783 120.570 -0.142 0.000 2.312 94 I HA 0.471 4.642 4.170 0.002 0.000 0.290 94 I C 0.328 176.423 176.117 -0.036 0.000 1.008 94 I CA -0.114 61.076 61.300 -0.183 0.000 1.226 94 I CB 0.915 38.516 38.000 -0.664 0.000 1.371 94 I HN 0.587 nan 8.210 nan 0.000 0.468 95 T N 3.755 118.443 114.554 0.223 0.000 2.916 95 T HA 0.863 5.214 4.350 0.002 0.000 0.305 95 T C -0.395 174.312 174.700 0.012 0.000 1.119 95 T CA -0.191 62.008 62.100 0.166 0.000 1.008 95 T CB 1.968 70.966 68.868 0.217 0.000 1.129 95 T HN 1.027 nan 8.240 nan 0.000 0.480 96 G N 0.737 109.126 108.800 -0.685 0.000 2.317 96 G HA2 0.505 4.466 3.960 0.002 0.000 0.293 96 G HA3 0.505 4.466 3.960 0.002 0.000 0.293 96 G C -0.777 173.544 174.900 -0.966 0.000 1.287 96 G CA 0.070 44.782 45.100 -0.647 0.000 0.850 96 G HN 1.662 nan 8.290 nan 0.000 0.515 97 C N -1.829 117.228 119.300 -0.406 0.000 3.340 97 C HA 1.044 5.505 4.460 0.002 0.000 0.333 97 C C -1.301 173.760 174.990 0.119 0.000 1.464 97 C CA -0.849 58.049 59.018 -0.200 0.000 1.337 97 C CB 0.873 28.417 27.740 -0.327 0.000 1.740 97 C HN 2.154 nan 8.230 nan 0.000 0.450 98 Y N -1.750 118.565 120.300 0.026 0.000 2.592 98 Y HA 0.778 5.329 4.550 0.001 0.000 0.334 98 Y C -0.984 174.946 175.900 0.050 0.000 1.136 98 Y CA -0.910 57.211 58.100 0.034 0.000 1.042 98 Y CB 1.137 39.633 38.460 0.060 0.000 1.325 98 Y HN 0.814 nan 8.280 nan 0.000 0.457 99 E N 1.762 122.049 120.200 0.145 0.000 3.132 99 E HA 0.262 4.613 4.350 0.002 0.000 0.241 99 E C -1.294 175.374 176.600 0.112 0.000 1.196 99 E CA -0.564 55.896 56.400 0.100 0.000 0.869 99 E CB 1.271 30.983 29.700 0.019 0.000 1.387 99 E HN 0.721 nan 8.360 nan 0.000 0.393 100 T N 1.755 116.432 114.554 0.205 0.000 2.891 100 T HA 0.392 4.743 4.350 0.002 0.000 0.315 100 T C 0.739 175.479 174.700 0.067 0.000 1.054 100 T CA 0.317 62.448 62.100 0.052 0.000 0.958 100 T CB 0.902 69.773 68.868 0.005 0.000 1.008 100 T HN 0.721 nan 8.240 nan 0.000 0.521 101 G N 3.033 111.843 108.800 0.018 0.000 2.591 101 G HA2 -0.289 3.672 3.960 0.002 0.000 0.298 101 G HA3 -0.289 3.672 3.960 0.002 0.000 0.298 101 G C 0.867 175.862 174.900 0.158 0.000 1.195 101 G CA 0.280 45.434 45.100 0.090 0.000 0.989 101 G HN 0.594 nan 8.290 nan 0.000 0.551 102 L N 0.850 122.235 121.223 0.271 0.000 2.240 102 L HA 0.228 4.569 4.340 0.002 0.000 0.211 102 L C 1.605 178.637 176.870 0.269 0.000 1.106 102 L CA 0.225 55.231 54.840 0.277 0.000 0.793 102 L CB -0.496 41.794 42.059 0.385 0.000 0.927 102 L HN 0.310 nan 8.230 nan 0.000 0.446 103 L N 0.581 121.871 121.223 0.112 0.000 2.461 103 L HA 0.180 4.521 4.340 0.002 0.000 0.272 103 L C -0.542 176.480 176.870 0.253 0.000 1.197 103 L CA 0.041 54.899 54.840 0.030 0.000 0.836 103 L CB 0.287 42.224 42.059 -0.203 0.000 1.105 103 L HN -0.014 nan 8.230 nan 0.000 0.477 104 F N -0.345 119.559 119.950 -0.077 0.000 2.672 104 F HA 0.847 5.374 4.527 0.001 0.000 0.311 104 F C -0.368 175.041 175.800 -0.652 0.000 1.113 104 F CA -0.564 57.179 58.000 -0.427 0.000 0.996 104 F CB 1.380 40.221 39.000 -0.265 0.000 1.286 104 F HN 0.587 nan 8.300 nan 0.000 0.441 105 G N 0.640 108.718 108.800 -1.203 0.000 2.430 105 G HA2 0.644 4.605 3.960 0.002 0.000 0.300 105 G HA3 0.644 4.605 3.960 0.002 0.000 0.300 105 G C -1.934 172.667 174.900 -0.499 0.000 1.330 105 G CA -0.395 44.291 45.100 -0.689 0.000 0.813 105 G HN 1.514 nan 8.290 nan 0.000 0.487 106 S N -1.387 114.238 115.700 -0.126 0.000 2.627 106 S HA 0.917 5.388 4.470 0.002 0.000 0.283 106 S C -1.071 173.591 174.600 0.102 0.000 1.127 106 S CA -0.695 57.431 58.200 -0.122 0.000 0.863 106 S CB 1.996 65.059 63.200 -0.228 0.000 1.121 106 S HN 2.012 nan 8.310 nan 0.000 0.479 107 Y N -2.244 118.149 120.300 0.156 0.000 2.625 107 Y HA 0.900 5.451 4.550 0.001 0.000 0.338 107 Y C -0.399 175.635 175.900 0.224 0.000 1.123 107 Y CA -0.931 57.311 58.100 0.237 0.000 1.046 107 Y CB 1.079 39.747 38.460 0.347 0.000 1.299 107 Y HN 1.180 nan 8.280 nan 0.000 0.464 108 G N 1.438 110.514 108.800 0.460 0.000 2.152 108 G HA2 0.492 4.453 3.960 0.002 0.000 0.290 108 G HA3 0.492 4.453 3.960 0.002 0.000 0.290 108 G C -2.179 172.971 174.900 0.416 0.000 1.307 108 G CA -0.678 44.610 45.100 0.314 0.000 1.289 108 G HN 1.077 nan 8.290 nan 0.000 0.612 109 Y N -0.276 120.220 120.300 0.327 0.000 2.644 109 Y HA 0.832 5.383 4.550 0.001 0.000 0.338 109 Y C -1.234 174.816 175.900 0.250 0.000 1.119 109 Y CA -1.872 56.408 58.100 0.300 0.000 1.060 109 Y CB 1.613 40.214 38.460 0.234 0.000 1.294 109 Y HN 0.303 nan 8.280 nan 0.000 0.472 110 V N 2.385 122.543 119.914 0.405 0.000 2.448 110 V HA 0.408 4.529 4.120 0.002 0.000 0.295 110 V C -0.616 175.627 176.094 0.250 0.000 1.025 110 V CA -0.677 61.739 62.300 0.192 0.000 0.859 110 V CB 1.153 32.965 31.823 -0.018 0.000 0.988 110 V HN 0.877 nan 8.190 nan 0.000 0.431 111 E N 2.779 123.131 120.200 0.252 0.000 2.263 111 E HA 0.758 5.109 4.350 0.002 0.000 0.264 111 E C -0.954 175.734 176.600 0.146 0.000 0.923 111 E CA -0.772 55.771 56.400 0.239 0.000 0.802 111 E CB 2.379 32.300 29.700 0.369 0.000 1.228 111 E HN 0.403 nan 8.360 nan 0.000 0.417 112 T N -0.065 114.561 114.554 0.121 0.000 2.940 112 T HA 0.458 4.809 4.350 0.002 0.000 0.288 112 T C 0.865 175.621 174.700 0.095 0.000 1.045 112 T CA 0.020 62.175 62.100 0.092 0.000 1.018 112 T CB 1.483 70.391 68.868 0.067 0.000 1.151 112 T HN 0.628 nan 8.240 nan 0.000 0.529 113 A N 1.357 124.226 122.820 0.080 0.000 2.070 113 A HA -0.075 4.246 4.320 0.002 0.000 0.220 113 A C 1.813 179.435 177.584 0.065 0.000 1.159 113 A CA 1.327 53.408 52.037 0.073 0.000 0.656 113 A CB -0.397 18.641 19.000 0.062 0.000 0.800 113 A HN 0.728 nan 8.150 nan 0.000 0.453 114 N N -0.403 118.333 118.700 0.059 0.000 2.422 114 N HA 0.252 4.993 4.740 0.002 0.000 0.181 114 N C 0.832 176.375 175.510 0.055 0.000 1.080 114 N CA 1.100 54.179 53.050 0.049 0.000 0.893 114 N CB 0.424 38.933 38.487 0.037 0.000 0.973 114 N HN 0.615 nan 8.380 nan 0.000 0.456 115 G N 0.994 109.840 108.800 0.076 0.000 2.347 115 G HA2 -0.069 3.892 3.960 0.002 0.000 0.477 115 G HA3 -0.069 3.892 3.960 0.002 0.000 0.477 115 G C -3.126 171.823 174.900 0.081 0.000 1.349 115 G CA -1.105 44.048 45.100 0.089 0.000 1.000 115 G HN -0.136 nan 8.290 nan 0.000 0.605 116 P HA 0.163 nan 4.420 nan 0.000 0.263 116 P C 0.316 177.599 177.300 -0.029 0.000 1.175 116 P CA 0.151 63.222 63.100 -0.048 0.000 0.761 116 P CB 1.465 32.884 31.700 -0.467 0.000 0.794 117 L N 3.814 125.049 121.223 0.019 0.000 2.783 117 L HA 0.561 4.902 4.340 0.002 0.000 0.174 117 L C 0.429 177.279 176.870 -0.032 0.000 1.235 117 L CA 1.063 55.911 54.840 0.015 0.000 0.862 117 L CB -0.583 41.482 42.059 0.011 0.000 1.249 117 L HN 0.507 nan 8.230 nan 0.000 0.518 118 A N -0.190 122.565 122.820 -0.108 0.000 2.475 118 A HA 0.704 5.025 4.320 0.002 0.000 0.301 118 A C -0.979 176.710 177.584 0.176 0.000 1.059 118 A CA -0.562 51.365 52.037 -0.183 0.000 0.710 118 A CB 1.263 19.711 19.000 -0.921 0.000 1.288 118 A HN 0.230 nan 8.150 nan 0.000 0.408 119 R N 1.341 121.951 120.500 0.183 0.000 2.514 119 R HA 0.497 4.838 4.340 0.002 0.000 0.301 119 R C -1.781 174.515 176.300 -0.007 0.000 0.962 119 R CA -0.454 55.741 56.100 0.158 0.000 0.882 119 R CB 1.006 31.280 30.300 -0.045 0.000 1.143 119 R HN 0.776 nan 8.270 nan 0.000 0.452 120 Y N 4.311 124.482 120.300 -0.214 0.000 2.350 120 Y HA 0.236 4.787 4.550 0.002 0.000 0.340 120 Y C -0.772 174.927 175.900 -0.336 0.000 1.006 120 Y CA -0.232 57.548 58.100 -0.532 0.000 1.166 120 Y CB 0.582 38.650 38.460 -0.653 0.000 1.168 120 Y HN 0.549 nan 8.280 nan 0.000 0.502 121 H N 5.006 123.693 119.070 -0.638 0.000 2.556 121 H HA 0.138 4.695 4.556 0.002 0.000 0.310 121 H C 1.027 176.050 175.328 -0.508 0.000 1.057 121 H CA -0.071 55.752 56.048 -0.374 0.000 1.264 121 H CB 1.874 31.526 29.762 -0.184 0.000 1.404 121 H HN 0.813 nan 8.280 nan 0.000 0.462 122 T N 2.797 117.329 114.554 -0.037 0.000 2.759 122 T HA -0.143 4.208 4.350 0.002 0.000 0.269 122 T C 2.057 176.786 174.700 0.048 0.000 1.042 122 T CA 1.655 63.809 62.100 0.090 0.000 1.140 122 T CB -0.046 68.988 68.868 0.276 0.000 0.864 122 T HN 0.820 nan 8.240 nan 0.000 0.455 123 G N 1.399 110.226 108.800 0.045 0.000 2.464 123 G HA2 -0.170 3.791 3.960 0.002 0.000 0.214 123 G HA3 -0.170 3.791 3.960 0.002 0.000 0.214 123 G C 1.245 176.141 174.900 -0.006 0.000 1.218 123 G CA 0.818 45.932 45.100 0.024 0.000 0.794 123 G HN 0.442 nan 8.290 nan 0.000 0.542 124 D N 0.826 121.214 120.400 -0.021 0.000 2.310 124 D HA -0.027 4.614 4.640 0.002 0.000 0.212 124 D C 0.472 176.776 176.300 0.006 0.000 0.965 124 D CA 0.611 54.609 54.000 -0.003 0.000 0.879 124 D CB -0.016 40.791 40.800 0.012 0.000 0.921 124 D HN 0.321 nan 8.370 nan 0.000 0.510 125 K N 0.392 120.742 120.400 -0.084 0.000 3.150 125 K HA -0.229 4.092 4.320 0.002 0.000 0.267 125 K C 0.061 176.764 176.600 0.171 0.000 1.028 125 K CA 0.498 56.774 56.287 -0.018 0.000 0.753 125 K CB -1.188 31.384 32.500 0.119 0.000 1.288 125 K HN 0.456 nan 8.250 nan 0.000 0.473 126 R N -1.641 118.819 120.500 -0.066 0.000 2.741 126 R HA 0.453 4.794 4.340 0.002 0.000 0.276 126 R C -1.260 175.059 176.300 0.033 0.000 1.028 126 R CA -1.121 55.141 56.100 0.270 0.000 0.865 126 R CB 0.617 31.063 30.300 0.244 0.000 1.268 126 R HN -0.100 nan 8.270 nan 0.000 0.475 127 F N 0.486 120.629 119.950 0.322 0.000 2.371 127 F HA 0.500 5.028 4.527 0.002 0.000 0.329 127 F C 0.284 176.209 175.800 0.209 0.000 1.107 127 F CA 0.315 58.417 58.000 0.170 0.000 1.137 127 F CB 2.207 41.186 39.000 -0.035 0.000 1.214 127 F HN 0.416 nan 8.300 nan 0.000 0.536 128 T N 1.308 116.059 114.554 0.328 0.000 2.916 128 T HA 0.319 4.670 4.350 0.002 0.000 0.298 128 T C -1.045 173.869 174.700 0.357 0.000 1.031 128 T CA -1.351 60.995 62.100 0.410 0.000 0.993 128 T CB 1.584 70.690 68.868 0.397 0.000 1.045 128 T HN 0.447 nan 8.240 nan 0.000 0.454 129 K N 2.263 122.970 120.400 0.512 0.000 2.561 129 K HA 0.140 4.461 4.320 0.002 0.000 0.280 129 K C 0.531 177.242 176.600 0.185 0.000 0.975 129 K CA 0.321 56.852 56.287 0.406 0.000 1.024 129 K CB 0.418 33.097 32.500 0.298 0.000 0.883 129 K HN 0.554 nan 8.250 nan 0.000 0.496 130 M N 0.910 120.566 119.600 0.094 0.000 2.337 130 M HA 0.055 4.536 4.480 0.002 0.000 0.256 130 M C -0.379 175.905 176.300 -0.027 0.000 1.075 130 M CA 0.167 55.455 55.300 -0.020 0.000 1.024 130 M CB 0.828 33.339 32.600 -0.149 0.000 1.429 130 M HN 0.765 nan 8.290 nan 0.000 0.497 131 T N -1.139 113.429 114.554 0.023 0.000 2.906 131 T HA 0.249 4.600 4.350 0.002 0.000 0.295 131 T C 0.741 175.469 174.700 0.046 0.000 1.075 131 T CA -0.705 61.417 62.100 0.037 0.000 1.005 131 T CB 1.371 70.213 68.868 -0.044 0.000 1.136 131 T HN 0.276 nan 8.240 nan 0.000 0.498 132 H N 1.186 120.263 119.070 0.011 0.000 2.387 132 H HA -0.030 4.527 4.556 0.002 0.000 0.299 132 H C 1.668 177.005 175.328 0.015 0.000 1.099 132 H CA 1.310 57.366 56.048 0.013 0.000 1.315 132 H CB -0.165 29.599 29.762 0.003 0.000 1.380 132 H HN 0.313 nan 8.280 nan 0.000 0.513 133 K N 1.325 121.297 120.400 -0.714 0.000 2.173 133 K HA -0.042 4.279 4.320 0.002 0.000 0.207 133 K C 0.958 177.457 176.600 -0.168 0.000 1.046 133 K CA 1.171 57.188 56.287 -0.449 0.000 0.929 133 K CB -0.548 31.701 32.500 -0.419 0.000 0.720 133 K HN 0.808 nan 8.250 nan 0.000 0.453 134 G N -1.146 107.606 108.800 -0.080 0.000 2.728 134 G HA2 -0.123 3.838 3.960 0.002 0.000 0.294 134 G HA3 -0.123 3.838 3.960 0.002 0.000 0.294 134 G C -0.621 174.318 174.900 0.065 0.000 1.342 134 G CA -0.331 44.752 45.100 -0.028 0.000 0.866 134 G HN 0.469 nan 8.290 nan 0.000 0.534 135 F N -1.353 118.579 119.950 -0.030 0.000 2.591 135 F HA 0.790 5.318 4.527 0.002 0.000 0.309 135 F C -2.256 173.522 175.800 -0.036 0.000 1.098 135 F CA -2.351 55.629 58.000 -0.033 0.000 0.937 135 F CB 1.430 40.415 39.000 -0.025 0.000 1.250 135 F HN 0.542 nan 8.300 nan 0.000 0.447 136 P HA 0.116 nan 4.420 nan 0.000 0.266 136 P C -1.100 176.250 177.300 0.083 0.000 1.215 136 P CA -0.229 62.880 63.100 0.015 0.000 0.763 136 P CB 1.073 32.794 31.700 0.035 0.000 0.806 137 K N 2.701 123.077 120.400 -0.041 0.000 2.155 137 K HA 0.269 4.590 4.320 0.002 0.000 0.240 137 K C 0.418 177.026 176.600 0.013 0.000 1.193 137 K CA -0.309 55.988 56.287 0.016 0.000 1.104 137 K CB -0.072 32.382 32.500 -0.078 0.000 1.558 137 K HN 0.392 nan 8.250 nan 0.000 0.313 138 V N -2.105 117.832 119.914 0.039 0.000 3.160 138 V HA 0.808 4.929 4.120 0.002 0.000 0.310 138 V C 0.694 176.793 176.094 0.009 0.000 1.181 138 V CA -0.228 62.077 62.300 0.009 0.000 1.047 138 V CB 1.205 33.027 31.823 -0.000 0.000 1.068 138 V HN 0.696 nan 8.190 nan 0.000 0.441 139 G N 2.118 110.915 108.800 -0.005 0.000 2.652 139 G HA2 -0.369 3.592 3.960 0.002 0.000 0.318 139 G HA3 -0.369 3.592 3.960 0.002 0.000 0.318 139 G C 0.857 175.788 174.900 0.052 0.000 1.295 139 G CA 1.844 46.940 45.100 -0.006 0.000 0.999 139 G HN 2.285 nan 8.290 nan 0.000 0.548 140 M N -0.092 119.548 119.600 0.068 0.000 2.686 140 M HA 0.420 4.901 4.480 0.002 0.000 0.246 140 M C 1.827 178.284 176.300 0.262 0.000 1.096 140 M CA 1.470 56.901 55.300 0.218 0.000 1.076 140 M CB -0.187 32.552 32.600 0.232 0.000 1.504 140 M HN 0.297 nan 8.290 nan 0.000 0.524 141 L N 0.396 121.647 121.223 0.047 0.000 2.592 141 L HA 0.248 4.589 4.340 0.002 0.000 0.227 141 L C -0.020 176.895 176.870 0.074 0.000 1.127 141 L CA -0.111 54.690 54.840 -0.065 0.000 0.884 141 L CB -0.121 41.858 42.059 -0.134 0.000 1.065 141 L HN 0.281 nan 8.230 nan 0.000 0.457 142 T N -1.671 112.862 114.554 -0.035 0.000 2.887 142 T HA 0.232 4.583 4.350 0.002 0.000 0.288 142 T C 1.044 175.398 174.700 -0.578 0.000 1.021 142 T CA -0.556 61.407 62.100 -0.227 0.000 1.000 142 T CB 2.885 71.686 68.868 -0.111 0.000 1.034 142 T HN -0.339 nan 8.240 nan 0.000 0.467 143 V N 1.827 121.247 119.914 -0.823 0.000 2.913 143 V HA -0.109 4.012 4.120 0.002 0.000 0.260 143 V C 2.402 178.284 176.094 -0.352 0.000 1.098 143 V CA 1.178 62.847 62.300 -1.051 0.000 1.121 143 V CB -0.661 30.746 31.823 -0.692 0.000 0.714 143 V HN 0.737 nan 8.190 nan 0.000 0.487 144 K N 0.349 120.622 120.400 -0.212 0.000 2.152 144 K HA -0.100 4.221 4.320 0.002 0.000 0.206 144 K C 1.153 177.744 176.600 -0.014 0.000 1.048 144 K CA 0.331 56.569 56.287 -0.081 0.000 0.933 144 K CB -0.630 31.831 32.500 -0.066 0.000 0.721 144 K HN 0.488 nan 8.250 nan 0.000 0.447 145 N N 1.673 120.380 118.700 0.012 0.000 2.412 145 N HA -0.092 4.649 4.740 0.002 0.000 0.254 145 N C 0.981 176.574 175.510 0.139 0.000 1.232 145 N CA 0.543 53.645 53.050 0.086 0.000 0.880 145 N CB 1.184 39.756 38.487 0.141 0.000 1.076 145 N HN 0.057 nan 8.380 nan 0.000 0.458 146 T N 3.162 117.773 114.554 0.094 0.000 2.929 146 T HA -0.053 4.298 4.350 0.002 0.000 0.271 146 T C 1.605 176.377 174.700 0.119 0.000 1.085 146 T CA 1.064 63.219 62.100 0.091 0.000 1.125 146 T CB -0.056 68.842 68.868 0.051 0.000 0.874 146 T HN 0.547 nan 8.240 nan 0.000 0.494 147 L N -0.246 121.064 121.223 0.144 0.000 2.628 147 L HA 0.272 4.613 4.340 0.002 0.000 0.229 147 L C 2.032 179.030 176.870 0.213 0.000 1.137 147 L CA -0.368 54.566 54.840 0.157 0.000 0.909 147 L CB -0.349 41.797 42.059 0.145 0.000 1.137 147 L HN 0.474 nan 8.230 nan 0.000 0.470 148 W N 1.939 123.278 121.300 0.064 0.000 2.305 148 W HA -0.285 4.376 4.660 0.002 0.000 0.308 148 W C 1.839 178.386 176.519 0.045 0.000 1.226 148 W CA 1.321 58.721 57.345 0.092 0.000 1.253 148 W CB 0.147 29.668 29.460 0.101 0.000 1.146 148 W HN 0.116 nan 8.180 nan 0.000 0.507 149 K N 0.376 120.760 120.400 -0.027 0.000 2.103 149 K HA -0.186 4.135 4.320 0.002 0.000 0.207 149 K C 1.364 177.748 176.600 -0.360 0.000 1.048 149 K CA 1.756 57.923 56.287 -0.199 0.000 0.930 149 K CB -1.042 31.405 32.500 -0.088 0.000 0.716 149 K HN 0.289 nan 8.250 nan 0.000 0.444 150 D N 0.353 120.545 120.400 -0.347 0.000 2.149 150 D HA -0.074 4.567 4.640 0.002 0.000 0.201 150 D C 2.043 177.941 176.300 -0.671 0.000 0.972 150 D CA 0.589 54.177 54.000 -0.687 0.000 0.835 150 D CB 0.058 40.457 40.800 -0.668 0.000 0.966 150 D HN -0.104 nan 8.370 nan 0.000 0.476 151 V N 1.516 121.234 119.914 -0.327 0.000 2.261 151 V HA -0.255 3.866 4.120 0.002 0.000 0.246 151 V C 2.435 178.279 176.094 -0.417 0.000 1.047 151 V CA 1.572 63.763 62.300 -0.183 0.000 1.015 151 V CB -0.372 31.394 31.823 -0.094 0.000 0.642 151 V HN 0.133 nan 8.190 nan 0.000 0.446 152 K N 0.018 119.995 120.400 -0.706 0.000 2.044 152 K HA -0.236 4.085 4.320 0.002 0.000 0.210 152 K C 2.285 178.685 176.600 -0.333 0.000 1.049 152 K CA 1.764 57.714 56.287 -0.561 0.000 0.927 152 K CB -0.468 31.726 32.500 -0.511 0.000 0.713 152 K HN 0.499 nan 8.250 nan 0.000 0.443 153 A N 0.504 123.100 122.820 -0.373 0.000 1.855 153 A HA -0.150 4.171 4.320 0.002 0.000 0.215 153 A C 2.009 179.519 177.584 -0.124 0.000 1.191 153 A CA 1.226 53.083 52.037 -0.299 0.000 0.613 153 A CB -0.852 17.861 19.000 -0.478 0.000 0.829 153 A HN 0.339 nan 8.150 nan 0.000 0.442 154 Y N -1.442 118.779 120.300 -0.131 0.000 2.153 154 Y HA -0.100 4.451 4.550 0.001 0.000 0.289 154 Y C 2.400 178.408 175.900 0.180 0.000 1.127 154 Y CA 0.886 58.997 58.100 0.018 0.000 1.131 154 Y CB -0.147 38.277 38.460 -0.059 0.000 0.995 154 Y HN 0.377 nan 8.280 nan 0.000 0.505 155 L N -0.009 121.407 121.223 0.322 0.000 2.084 155 L HA 0.116 4.457 4.340 0.002 0.000 0.202 155 L C 2.357 179.195 176.870 -0.054 0.000 1.074 155 L CA 2.056 56.968 54.840 0.119 0.000 0.757 155 L CB -1.204 40.828 42.059 -0.045 0.000 0.918 155 L HN 0.124 nan 8.230 nan 0.000 0.444 156 G N -0.733 107.892 108.800 -0.292 0.000 2.446 156 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 156 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 156 G C 1.494 176.485 174.900 0.151 0.000 1.168 156 G CA 0.647 45.707 45.100 -0.068 0.000 0.771 156 G HN 0.608 nan 8.290 nan 0.000 0.551 157 G N 0.332 109.208 108.800 0.127 0.000 2.446 157 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 157 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 157 G C 1.643 176.710 174.900 0.279 0.000 1.168 157 G CA 0.957 46.176 45.100 0.198 0.000 0.771 157 G HN 0.317 nan 8.290 nan 0.000 0.551 158 F N 1.363 121.390 119.950 0.129 0.000 2.126 158 F HA -0.031 4.497 4.527 0.002 0.000 0.299 158 F C 2.532 178.361 175.800 0.048 0.000 1.096 158 F CA 2.004 60.067 58.000 0.104 0.000 1.255 158 F CB -0.202 38.874 39.000 0.127 0.000 0.997 158 F HN 0.293 nan 8.300 nan 0.000 0.479 159 E N -1.618 118.655 120.200 0.122 0.000 2.152 159 E HA -0.260 4.091 4.350 0.002 0.000 0.192 159 E C 2.124 178.742 176.600 0.030 0.000 0.983 159 E CA 0.935 57.340 56.400 0.009 0.000 0.818 159 E CB -0.411 29.378 29.700 0.148 0.000 0.758 159 E HN 0.571 nan 8.360 nan 0.000 0.467 160 Y N -0.281 120.026 120.300 0.012 0.000 2.263 160 Y HA -0.077 4.474 4.550 0.002 0.000 0.292 160 Y C 1.967 177.842 175.900 -0.042 0.000 1.130 160 Y CA 1.887 59.993 58.100 0.010 0.000 1.179 160 Y CB 0.338 38.825 38.460 0.045 0.000 0.998 160 Y HN 0.035 nan 8.280 nan 0.000 0.532 161 M N -3.385 116.166 119.600 -0.082 0.000 1.676 161 M HA 0.158 4.639 4.480 0.002 0.000 0.298 161 M C 1.804 177.989 176.300 -0.192 0.000 0.889 161 M CA 0.881 56.064 55.300 -0.195 0.000 1.064 161 M CB -0.263 32.265 32.600 -0.121 0.000 2.082 161 M HN 0.076 nan 8.290 nan 0.000 0.762 162 G N 0.989 109.738 108.800 -0.085 0.000 2.574 162 G HA2 -0.337 3.624 3.960 0.002 0.000 0.220 162 G HA3 -0.337 3.624 3.960 0.002 0.000 0.220 162 G C 1.386 176.136 174.900 -0.251 0.000 1.173 162 G CA 1.480 46.559 45.100 -0.035 0.000 0.772 162 G HN 0.580 nan 8.290 nan 0.000 0.585 163 C N 1.141 119.949 119.300 -0.820 0.000 2.413 163 C HA -0.098 4.363 4.460 0.002 0.000 0.277 163 C C 3.587 178.316 174.990 -0.434 0.000 1.228 163 C CA 2.466 60.863 59.018 -1.036 0.000 1.731 163 C CB -1.078 25.711 27.740 -1.585 0.000 2.042 163 C HN 0.600 nan 8.230 nan 0.000 0.468 164 S N 0.452 115.930 115.700 -0.370 0.000 2.419 164 S HA -0.147 4.324 4.470 0.002 0.000 0.235 164 S C 1.689 176.191 174.600 -0.164 0.000 1.019 164 S CA 1.933 59.991 58.200 -0.236 0.000 0.982 164 S CB -0.739 62.326 63.200 -0.225 0.000 0.789 164 S HN 0.706 nan 8.310 nan 0.000 0.490 165 L N 0.843 121.950 121.223 -0.193 0.000 2.127 165 L HA 0.144 4.485 4.340 0.002 0.000 0.203 165 L C 3.203 180.093 176.870 0.033 0.000 1.080 165 L CA 0.917 55.654 54.840 -0.171 0.000 0.768 165 L CB -0.848 40.904 42.059 -0.512 0.000 0.924 165 L HN 0.438 nan 8.230 nan 0.000 0.444 166 A N 0.402 123.299 122.820 0.127 0.000 1.877 166 A HA -0.258 4.063 4.320 0.002 0.000 0.216 166 A C 2.277 180.117 177.584 0.426 0.000 1.186 166 A CA 1.691 53.960 52.037 0.387 0.000 0.620 166 A CB -0.836 18.479 19.000 0.525 0.000 0.822 166 A HN 0.396 nan 8.150 nan 0.000 0.443 167 I N -0.255 120.441 120.570 0.210 0.000 2.300 167 I HA -0.290 3.881 4.170 0.002 0.000 0.252 167 I C 2.034 178.326 176.117 0.292 0.000 1.119 167 I CA 1.376 62.802 61.300 0.210 0.000 1.384 167 I CB -0.041 38.010 38.000 0.084 0.000 1.062 167 I HN 0.370 nan 8.210 nan 0.000 0.426 168 L N -0.038 121.311 121.223 0.210 0.000 2.156 168 L HA -0.185 4.156 4.340 0.002 0.000 0.208 168 L C 2.022 179.012 176.870 0.200 0.000 1.095 168 L CA 0.955 55.897 54.840 0.170 0.000 0.770 168 L CB -0.745 41.372 42.059 0.096 0.000 0.914 168 L HN 0.259 nan 8.230 nan 0.000 0.439 169 D N -0.647 119.914 120.400 0.269 0.000 2.149 169 D HA -0.162 4.479 4.640 0.002 0.000 0.201 169 D C 2.093 178.544 176.300 0.251 0.000 0.972 169 D CA 1.264 55.397 54.000 0.222 0.000 0.835 169 D CB -0.052 40.873 40.800 0.209 0.000 0.966 169 D HN 0.267 nan 8.370 nan 0.000 0.476 170 Y N 1.504 121.926 120.300 0.204 0.000 2.145 170 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 170 Y C 2.702 178.487 175.900 -0.191 0.000 1.145 170 Y CA 1.216 59.386 58.100 0.117 0.000 1.148 170 Y CB -0.580 37.814 38.460 -0.109 0.000 0.981 170 Y HN -0.013 nan 8.280 nan 0.000 0.507 171 Q N 0.707 120.495 119.800 -0.020 0.000 2.077 171 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 171 Q C 2.063 178.083 176.000 0.033 0.000 0.989 171 Q CA 2.115 57.926 55.803 0.012 0.000 0.853 171 Q CB -0.102 28.749 28.738 0.188 0.000 0.907 171 Q HN 0.427 nan 8.270 nan 0.000 0.418 172 K N -0.196 120.249 120.400 0.075 0.000 2.009 172 K HA -0.150 4.171 4.320 0.002 0.000 0.210 172 K C 2.063 178.698 176.600 0.059 0.000 1.049 172 K CA 1.928 58.253 56.287 0.062 0.000 0.929 172 K CB -0.148 32.391 32.500 0.065 0.000 0.714 172 K HN 0.352 nan 8.250 nan 0.000 0.440 173 M N -0.232 119.436 119.600 0.114 0.000 2.557 173 M HA -0.038 4.443 4.480 0.002 0.000 0.259 173 M C 1.952 178.336 176.300 0.140 0.000 1.086 173 M CA 0.725 56.142 55.300 0.195 0.000 1.096 173 M CB 0.146 32.941 32.600 0.325 0.000 1.424 173 M HN 0.169 nan 8.290 nan 0.000 0.488 174 A N -0.003 122.736 122.820 -0.134 0.000 2.095 174 A HA -0.016 4.305 4.320 0.002 0.000 0.212 174 A C 1.968 179.364 177.584 -0.312 0.000 1.162 174 A CA 0.526 52.184 52.037 -0.632 0.000 0.753 174 A CB -0.247 18.272 19.000 -0.802 0.000 0.840 174 A HN 0.361 nan 8.150 nan 0.000 0.468 175 K N -0.429 119.904 120.400 -0.113 0.000 2.037 175 K HA -0.296 4.025 4.320 0.002 0.000 0.229 175 K C 1.756 178.319 176.600 -0.061 0.000 1.040 175 K CA 2.437 58.699 56.287 -0.042 0.000 0.981 175 K CB -0.701 31.796 32.500 -0.005 0.000 0.749 175 K HN 0.419 nan 8.250 nan 0.000 0.451 176 G N -0.413 108.347 108.800 -0.066 0.000 2.603 176 G HA2 -0.082 3.879 3.960 0.002 0.000 0.214 176 G HA3 -0.082 3.879 3.960 0.002 0.000 0.214 176 G C 0.816 175.661 174.900 -0.092 0.000 1.140 176 G CA 0.148 45.214 45.100 -0.057 0.000 0.800 176 G HN 0.296 nan 8.290 nan 0.000 0.533 177 K N 0.346 120.642 120.400 -0.174 0.000 2.504 177 K HA 0.283 4.604 4.320 0.002 0.000 0.199 177 K C 0.319 176.768 176.600 -0.252 0.000 1.028 177 K CA -0.012 56.155 56.287 -0.200 0.000 1.164 177 K CB -0.088 32.296 32.500 -0.194 0.000 0.877 177 K HN 0.588 nan 8.250 nan 0.000 0.508 178 I N -3.686 116.753 120.570 -0.219 0.000 3.264 178 I HA 0.493 4.664 4.170 0.002 0.000 0.315 178 I C -2.842 173.164 176.117 -0.185 0.000 1.154 178 I CA -3.208 57.999 61.300 -0.154 0.000 0.962 178 I CB 1.275 39.218 38.000 -0.096 0.000 1.265 178 I HN -0.291 nan 8.210 nan 0.000 0.463 179 P HA 0.028 nan 4.420 nan 0.000 0.263 179 P C -1.229 175.760 177.300 -0.519 0.000 1.175 179 P CA 0.061 62.790 63.100 -0.617 0.000 0.761 179 P CB 0.272 31.201 31.700 -1.286 0.000 0.794 180 K N 1.593 121.838 120.400 -0.259 0.000 2.219 180 K HA 0.242 4.563 4.320 0.002 0.000 0.258 180 K C -0.386 176.270 176.600 0.094 0.000 1.008 180 K CA -0.628 55.628 56.287 -0.052 0.000 0.928 180 K CB 0.305 32.792 32.500 -0.021 0.000 0.983 180 K HN 0.226 nan 8.250 nan 0.000 0.484 181 D N 0.974 121.499 120.400 0.208 0.000 2.443 181 D HA 0.094 4.735 4.640 0.002 0.000 0.239 181 D C -0.823 175.627 176.300 0.250 0.000 1.136 181 D CA 0.651 54.836 54.000 0.308 0.000 0.879 181 D CB 0.835 41.760 40.800 0.208 0.000 1.195 181 D HN 0.475 nan 8.370 nan 0.000 0.443 182 T N 1.679 116.426 114.554 0.321 0.000 2.949 182 T HA 0.289 4.640 4.350 0.002 0.000 0.300 182 T C -0.500 174.324 174.700 0.205 0.000 0.988 182 T CA -0.737 61.496 62.100 0.222 0.000 0.993 182 T CB 1.158 70.146 68.868 0.200 0.000 0.984 182 T HN 0.150 nan 8.240 nan 0.000 0.442 183 T N 6.740 121.375 114.554 0.135 0.000 2.870 183 T HA 0.348 4.699 4.350 0.002 0.000 0.300 183 T C -1.871 172.854 174.700 0.043 0.000 0.989 183 T CA -0.834 61.319 62.100 0.088 0.000 1.139 183 T CB 0.589 69.502 68.868 0.077 0.000 0.920 183 T HN 0.375 nan 8.240 nan 0.000 0.537 184 P HA 0.329 nan 4.420 nan 0.000 0.279 184 P C -0.741 176.538 177.300 -0.035 0.000 1.276 184 P CA -0.538 62.565 63.100 0.004 0.000 0.801 184 P CB 0.769 32.466 31.700 -0.004 0.000 1.127 185 T N 0.082 114.606 114.554 -0.049 0.000 2.797 185 T HA 0.440 4.791 4.350 0.002 0.000 0.279 185 T C -0.283 174.312 174.700 -0.174 0.000 0.991 185 T CA -0.352 61.699 62.100 -0.081 0.000 0.979 185 T CB 0.766 69.604 68.868 -0.050 0.000 0.943 185 T HN 0.105 nan 8.240 nan 0.000 0.444 186 V N 3.726 123.455 119.914 -0.308 0.000 2.769 186 V HA 0.696 4.817 4.120 0.002 0.000 0.312 186 V C -0.473 175.401 176.094 -0.368 0.000 1.061 186 V CA -0.988 60.996 62.300 -0.528 0.000 0.931 186 V CB 2.074 33.083 31.823 -1.357 0.000 1.010 186 V HN 0.770 nan 8.190 nan 0.000 0.433 187 K N 2.022 122.262 120.400 -0.267 0.000 2.550 187 K HA 0.660 4.981 4.320 0.002 0.000 0.252 187 K C -1.779 174.779 176.600 -0.071 0.000 0.943 187 K CA -0.542 55.672 56.287 -0.122 0.000 0.806 187 K CB 2.657 35.117 32.500 -0.066 0.000 1.289 187 K HN 0.402 nan 8.250 nan 0.000 0.435 188 V N 2.314 122.222 119.914 -0.010 0.000 2.398 188 V HA 0.434 4.555 4.120 0.002 0.000 0.286 188 V C -0.380 175.761 176.094 0.079 0.000 1.026 188 V CA -0.511 61.832 62.300 0.072 0.000 0.868 188 V CB 1.695 33.589 31.823 0.117 0.000 0.982 188 V HN 0.778 nan 8.190 nan 0.000 0.443 189 T N 3.230 117.839 114.554 0.092 0.000 2.855 189 T HA 0.531 4.882 4.350 0.002 0.000 0.281 189 T C 0.561 175.300 174.700 0.064 0.000 1.007 189 T CA -0.277 61.860 62.100 0.061 0.000 1.009 189 T CB 1.677 70.569 68.868 0.041 0.000 0.983 189 T HN 0.872 nan 8.240 nan 0.000 0.455 190 G N 3.096 111.923 108.800 0.044 0.000 4.232 190 G HA2 0.230 4.191 3.960 0.002 0.000 0.304 190 G HA3 0.230 4.191 3.960 0.002 0.000 0.304 190 G C 0.342 175.252 174.900 0.016 0.000 1.295 190 G CA -0.561 44.559 45.100 0.033 0.000 1.398 190 G HN 0.512 nan 8.290 nan 0.000 0.571 191 N N 0.755 119.461 118.700 0.010 0.000 2.292 191 N HA 0.228 4.969 4.740 0.002 0.000 0.278 191 N C -0.187 175.318 175.510 -0.008 0.000 1.289 191 N CA 0.270 53.321 53.050 0.001 0.000 0.934 191 N CB 0.608 39.095 38.487 -0.001 0.000 1.069 191 N HN 0.349 nan 8.380 nan 0.000 0.513 192 E N 0.148 120.341 120.200 -0.012 0.000 2.454 192 E HA 0.150 4.501 4.350 0.002 0.000 0.315 192 E C -0.493 176.096 176.600 -0.019 0.000 0.907 192 E CA -0.139 56.251 56.400 -0.017 0.000 0.797 192 E CB 0.849 30.542 29.700 -0.011 0.000 1.396 192 E HN 0.307 nan 8.360 nan 0.000 0.389 193 L N 3.736 124.943 121.223 -0.027 0.000 2.933 193 L HA -0.020 4.321 4.340 0.002 0.000 0.258 193 L C 0.834 177.689 176.870 -0.024 0.000 1.253 193 L CA 0.737 55.561 54.840 -0.027 0.000 1.096 193 L CB -1.303 40.734 42.059 -0.036 0.000 1.432 193 L HN 0.738 nan 8.230 nan 0.000 0.418 194 E N -0.468 119.721 120.200 -0.020 0.000 4.072 194 E HA -0.408 3.943 4.350 0.002 0.000 0.199 194 E C 1.253 177.842 176.600 -0.018 0.000 1.247 194 E CA 1.936 58.325 56.400 -0.017 0.000 2.229 194 E CB -1.180 28.510 29.700 -0.016 0.000 1.859 194 E HN 0.782 nan 8.360 nan 0.000 0.321 195 D N 2.723 123.111 120.400 -0.021 0.000 2.123 195 D HA -0.070 4.571 4.640 0.002 0.000 0.196 195 D C 1.064 177.350 176.300 -0.024 0.000 0.992 195 D CA 1.942 55.929 54.000 -0.022 0.000 0.833 195 D CB -0.444 40.342 40.800 -0.024 0.000 0.954 195 D HN 0.280 nan 8.370 nan 0.000 0.455 196 G N 0.539 109.321 108.800 -0.030 0.000 2.504 196 G HA2 0.204 4.165 3.960 0.002 0.000 0.288 196 G HA3 0.204 4.165 3.960 0.002 0.000 0.288 196 G C 0.995 175.878 174.900 -0.027 0.000 1.182 196 G CA -0.123 44.957 45.100 -0.034 0.000 0.894 196 G HN 0.260 nan 8.290 nan 0.000 0.521 197 N N 0.615 119.300 118.700 -0.024 0.000 2.030 197 N HA -0.099 4.642 4.740 0.002 0.000 0.194 197 N C 0.908 176.408 175.510 -0.017 0.000 1.074 197 N CA 0.956 53.997 53.050 -0.015 0.000 0.860 197 N CB -0.229 38.254 38.487 -0.007 0.000 1.055 197 N HN 0.508 nan 8.380 nan 0.000 0.429 198 M N -0.601 118.987 119.600 -0.021 0.000 2.602 198 M HA 0.330 4.811 4.480 0.002 0.000 0.312 198 M C -1.421 174.850 176.300 -0.048 0.000 1.181 198 M CA -0.409 54.877 55.300 -0.023 0.000 0.910 198 M CB 2.519 35.116 32.600 -0.005 0.000 1.723 198 M HN 0.113 nan 8.290 nan 0.000 0.459 199 T N 3.675 118.199 114.554 -0.050 0.000 2.881 199 T HA 0.627 4.978 4.350 0.002 0.000 0.290 199 T C -1.447 173.208 174.700 -0.074 0.000 1.000 199 T CA -0.575 61.476 62.100 -0.082 0.000 0.978 199 T CB 1.033 69.859 68.868 -0.069 0.000 0.997 199 T HN 0.613 nan 8.240 nan 0.000 0.443 200 L N 3.749 124.884 121.223 -0.147 0.000 2.317 200 L HA 0.627 4.968 4.340 0.002 0.000 0.281 200 L C 0.057 176.890 176.870 -0.061 0.000 1.024 200 L CA -0.658 54.122 54.840 -0.101 0.000 0.810 200 L CB 1.742 43.685 42.059 -0.192 0.000 1.240 200 L HN 0.603 nan 8.230 nan 0.000 0.427 201 E N 2.789 123.061 120.200 0.120 0.000 2.220 201 E HA 0.224 4.575 4.350 0.002 0.000 0.256 201 E C -1.675 175.090 176.600 0.276 0.000 0.881 201 E CA -0.581 55.926 56.400 0.178 0.000 0.766 201 E CB 1.843 31.597 29.700 0.091 0.000 1.187 201 E HN 0.604 nan 8.360 nan 0.000 0.419 202 c N 4.440 123.286 118.600 0.409 0.000 2.285 202 c HA 0.580 5.151 4.570 0.002 0.000 0.335 202 c C 0.112 174.260 174.090 0.098 0.000 1.267 202 c CA -0.067 56.392 56.329 0.216 0.000 1.762 202 c CB -0.306 42.286 42.510 0.137 0.000 2.365 202 c HN 0.721 nan 8.230 nan 0.000 0.527 203 T N 4.349 118.904 114.554 0.001 0.000 2.812 203 T HA 0.641 4.992 4.350 0.002 0.000 0.282 203 T C -0.927 173.728 174.700 -0.076 0.000 0.990 203 T CA -0.514 61.583 62.100 -0.005 0.000 0.960 203 T CB 1.073 69.947 68.868 0.009 0.000 0.948 203 T HN 0.485 nan 8.240 nan 0.000 0.438 204 V N 5.274 125.169 119.914 -0.032 0.000 2.370 204 V HA 0.485 4.606 4.120 0.002 0.000 0.283 204 V C -0.194 175.974 176.094 0.123 0.000 1.023 204 V CA -1.044 61.236 62.300 -0.033 0.000 0.857 204 V CB 1.145 32.898 31.823 -0.118 0.000 0.985 204 V HN 0.875 nan 8.190 nan 0.000 0.443 205 N N 3.095 121.826 118.700 0.052 0.000 2.419 205 N HA 0.271 5.012 4.740 0.002 0.000 0.277 205 N C 0.176 175.693 175.510 0.011 0.000 1.006 205 N CA 0.022 53.086 53.050 0.022 0.000 0.923 205 N CB 1.699 40.173 38.487 -0.023 0.000 1.140 205 N HN 0.963 nan 8.380 nan 0.000 0.488 206 S N 0.919 116.546 115.700 -0.121 0.000 3.371 206 S HA -0.218 4.253 4.470 0.002 0.000 0.353 206 S C -0.263 174.284 174.600 -0.088 0.000 0.849 206 S CA 0.307 58.386 58.200 -0.201 0.000 1.356 206 S CB -2.225 60.908 63.200 -0.112 0.000 1.217 206 S HN 0.452 nan 8.310 nan 0.000 0.559 207 F N 1.419 121.351 119.950 -0.029 0.000 2.532 207 F HA 0.816 5.344 4.527 0.002 0.000 0.321 207 F C 0.817 176.691 175.800 0.122 0.000 1.089 207 F CA -1.787 56.155 58.000 -0.097 0.000 0.926 207 F CB 0.310 39.020 39.000 -0.483 0.000 1.168 207 F HN 0.255 nan 8.300 nan 0.000 0.459 208 Y N 3.277 123.764 120.300 0.313 0.000 2.228 208 Y HA 0.300 4.851 4.550 0.001 0.000 0.267 208 Y C -1.772 174.329 175.900 0.336 0.000 1.072 208 Y CA -0.108 58.160 58.100 0.280 0.000 1.068 208 Y CB -1.223 37.350 38.460 0.187 0.000 1.015 208 Y HN 0.375 nan 8.280 nan 0.000 0.474 209 P HA -0.069 nan 4.420 nan 0.000 0.253 209 P C -2.266 174.856 177.300 -0.297 0.000 1.159 209 P CA -0.270 62.296 63.100 -0.890 0.000 0.779 209 P CB 0.478 31.893 31.700 -0.476 0.000 0.745 210 P HA -0.157 nan 4.420 nan 0.000 0.223 210 P C 0.175 177.371 177.300 -0.173 0.000 1.144 210 P CA 1.150 63.990 63.100 -0.433 0.000 0.783 210 P CB 0.025 31.055 31.700 -1.115 0.000 0.771 211 D N 0.546 120.812 120.400 -0.224 0.000 2.343 211 D HA 0.207 4.848 4.640 0.002 0.000 0.255 211 D C -0.256 175.878 176.300 -0.277 0.000 1.187 211 D CA -0.452 53.406 54.000 -0.237 0.000 0.875 211 D CB 1.656 42.329 40.800 -0.211 0.000 1.136 211 D HN -0.094 nan 8.370 nan 0.000 0.469 212 V N 3.054 122.704 119.914 -0.440 0.000 2.888 212 V HA 0.431 4.553 4.120 0.002 0.000 0.309 212 V C -0.201 175.424 176.094 -0.782 0.000 1.114 212 V CA -0.811 61.145 62.300 -0.573 0.000 0.940 212 V CB 2.244 33.546 31.823 -0.869 0.000 1.021 212 V HN 0.547 nan 8.190 nan 0.000 0.426 213 I N 2.257 122.491 120.570 -0.560 0.000 2.647 213 I HA 0.562 4.733 4.170 0.002 0.000 0.295 213 I C -0.476 175.474 176.117 -0.278 0.000 1.078 213 I CA -0.420 60.542 61.300 -0.563 0.000 1.048 213 I CB 2.643 40.472 38.000 -0.284 0.000 1.239 213 I HN 0.533 nan 8.210 nan 0.000 0.421 214 T N 5.000 119.430 114.554 -0.206 0.000 2.861 214 T HA 0.487 4.838 4.350 0.002 0.000 0.287 214 T C -0.954 173.845 174.700 0.165 0.000 1.003 214 T CA -0.622 61.464 62.100 -0.024 0.000 0.977 214 T CB 1.150 69.987 68.868 -0.052 0.000 0.996 214 T HN 0.440 nan 8.240 nan 0.000 0.448 215 K N 3.048 123.477 120.400 0.048 0.000 2.397 215 K HA 0.367 4.688 4.320 0.002 0.000 0.253 215 K C -1.455 175.119 176.600 -0.042 0.000 0.932 215 K CA -0.638 55.726 56.287 0.128 0.000 0.795 215 K CB 1.866 34.507 32.500 0.236 0.000 1.159 215 K HN 0.498 nan 8.250 nan 0.000 0.424 216 W N 4.597 126.054 121.300 0.261 0.000 2.314 216 W HA 0.440 5.102 4.660 0.003 0.000 0.310 216 W C -0.191 176.504 176.519 0.293 0.000 1.075 216 W CA -0.366 57.149 57.345 0.284 0.000 1.253 216 W CB 0.621 30.286 29.460 0.342 0.000 1.238 216 W HN 0.249 nan 8.180 nan 0.000 0.440 217 I N 2.722 123.550 120.570 0.429 0.000 2.498 217 I HA 0.186 4.357 4.170 0.002 0.000 0.290 217 I C 0.103 176.454 176.117 0.392 0.000 1.032 217 I CA -1.303 60.219 61.300 0.370 0.000 1.073 217 I CB 1.818 40.058 38.000 0.400 0.000 1.251 217 I HN 0.277 nan 8.210 nan 0.000 0.426 218 E N 3.006 123.360 120.200 0.257 0.000 2.465 218 E HA -0.030 4.321 4.350 0.002 0.000 0.260 218 E C 1.049 177.817 176.600 0.280 0.000 0.980 218 E CA 0.055 56.561 56.400 0.178 0.000 0.927 218 E CB 0.726 30.398 29.700 -0.047 0.000 0.934 218 E HN 0.743 nan 8.360 nan 0.000 0.459 219 S N 3.073 118.941 115.700 0.280 0.000 2.440 219 S HA -0.283 4.188 4.470 0.002 0.000 0.238 219 S C 1.582 176.329 174.600 0.245 0.000 1.010 219 S CA 1.502 59.923 58.200 0.368 0.000 0.972 219 S CB -0.349 63.056 63.200 0.342 0.000 0.774 219 S HN 0.705 nan 8.310 nan 0.000 0.501 220 E N 1.296 121.517 120.200 0.035 0.000 2.118 220 E HA -0.271 4.080 4.350 0.002 0.000 0.195 220 E C 1.620 178.163 176.600 -0.095 0.000 0.992 220 E CA 1.544 57.890 56.400 -0.091 0.000 0.804 220 E CB -0.865 28.690 29.700 -0.242 0.000 0.741 220 E HN 0.650 nan 8.360 nan 0.000 0.458 221 H N -0.731 118.374 119.070 0.059 0.000 2.560 221 H HA -0.036 4.521 4.556 0.001 0.000 0.283 221 H C 0.670 175.874 175.328 -0.206 0.000 1.028 221 H CA 0.770 56.777 56.048 -0.070 0.000 1.221 221 H CB -0.158 29.557 29.762 -0.079 0.000 1.363 221 H HN 0.297 nan 8.280 nan 0.000 0.594 222 F N 0.477 120.446 119.950 0.032 0.000 2.660 222 F HA 0.139 4.666 4.527 0.000 0.000 0.302 222 F C 0.782 176.464 175.800 -0.196 0.000 1.103 222 F CA -0.389 57.547 58.000 -0.107 0.000 1.340 222 F CB 0.282 39.058 39.000 -0.374 0.000 1.048 222 F HN -0.239 nan 8.300 nan 0.000 0.551 223 K N 1.116 121.504 120.400 -0.020 0.000 3.491 223 K HA -0.216 4.105 4.320 0.002 0.000 0.271 223 K C 1.243 177.804 176.600 -0.065 0.000 0.852 223 K CA 0.875 57.138 56.287 -0.041 0.000 0.651 223 K CB -1.606 30.872 32.500 -0.036 0.000 1.568 223 K HN 0.620 nan 8.250 nan 0.000 0.452 224 G N -0.916 107.809 108.800 -0.124 0.000 2.363 224 G HA2 -0.404 3.557 3.960 0.002 0.000 0.238 224 G HA3 -0.404 3.557 3.960 0.002 0.000 0.238 224 G C 0.021 174.825 174.900 -0.160 0.000 1.062 224 G CA 0.327 45.362 45.100 -0.108 0.000 0.629 224 G HN 0.519 nan 8.290 nan 0.000 0.514 225 E N 0.272 120.381 120.200 -0.151 0.000 2.109 225 E HA 0.542 4.893 4.350 0.002 0.000 0.278 225 E C -0.725 175.804 176.600 -0.118 0.000 0.954 225 E CA -0.934 55.426 56.400 -0.068 0.000 0.779 225 E CB 0.362 30.067 29.700 0.007 0.000 1.093 225 E HN 0.343 nan 8.360 nan 0.000 0.401 226 Y N 4.335 124.661 120.300 0.044 0.000 2.735 226 Y HA 0.213 4.764 4.550 0.001 0.000 0.354 226 Y C -0.149 175.715 175.900 -0.060 0.000 1.288 226 Y CA -0.175 57.871 58.100 -0.091 0.000 1.836 226 Y CB 0.195 38.505 38.460 -0.249 0.000 1.920 226 Y HN 0.145 nan 8.280 nan 0.000 0.438 227 K N 0.747 121.273 120.400 0.211 0.000 2.427 227 K HA 0.235 4.556 4.320 0.002 0.000 0.252 227 K C -1.633 175.176 176.600 0.348 0.000 0.931 227 K CA -1.201 55.195 56.287 0.183 0.000 0.793 227 K CB 2.174 34.743 32.500 0.116 0.000 1.211 227 K HN 0.188 nan 8.250 nan 0.000 0.426 228 Y N 2.836 123.228 120.300 0.153 0.000 2.452 228 Y HA 0.173 4.724 4.550 0.002 0.000 0.348 228 Y C -0.451 175.554 175.900 0.176 0.000 0.985 228 Y CA -0.508 57.679 58.100 0.144 0.000 1.214 228 Y CB 0.617 39.060 38.460 -0.028 0.000 1.136 228 Y HN 0.222 nan 8.280 nan 0.000 0.523 229 V N 7.712 127.613 119.914 -0.021 0.000 2.455 229 V HA -0.032 4.089 4.120 0.002 0.000 0.273 229 V C 1.287 177.347 176.094 -0.056 0.000 1.045 229 V CA -0.407 61.889 62.300 -0.007 0.000 0.976 229 V CB 0.784 32.586 31.823 -0.036 0.000 0.993 229 V HN 0.907 nan 8.190 nan 0.000 0.475 230 N N 5.493 124.247 118.700 0.090 0.000 2.051 230 N HA -0.206 4.535 4.740 0.002 0.000 0.199 230 N C 1.858 177.426 175.510 0.097 0.000 1.045 230 N CA 2.502 55.650 53.050 0.162 0.000 0.884 230 N CB -0.409 38.168 38.487 0.149 0.000 1.082 230 N HN 0.819 nan 8.380 nan 0.000 0.495 231 G N 0.358 109.187 108.800 0.047 0.000 2.776 231 G HA2 -0.110 3.851 3.960 0.002 0.000 0.209 231 G HA3 -0.110 3.851 3.960 0.002 0.000 0.209 231 G C 0.898 175.772 174.900 -0.044 0.000 1.145 231 G CA -0.191 44.924 45.100 0.025 0.000 0.791 231 G HN 0.390 nan 8.290 nan 0.000 0.530 232 R N -0.530 119.886 120.500 -0.139 0.000 2.539 232 R HA 0.316 4.657 4.340 0.002 0.000 0.275 232 R C -0.630 175.426 176.300 -0.406 0.000 1.077 232 R CA -0.796 55.110 56.100 -0.323 0.000 1.097 232 R CB 0.288 30.267 30.300 -0.535 0.000 1.018 232 R HN 0.161 nan 8.270 nan 0.000 0.483 233 Y N 3.507 123.501 120.300 -0.510 0.000 2.309 233 Y HA 0.250 4.801 4.550 0.001 0.000 0.327 233 Y C -1.506 173.997 175.900 -0.662 0.000 1.172 233 Y CA -0.120 57.740 58.100 -0.400 0.000 1.280 233 Y CB 0.675 38.975 38.460 -0.266 0.000 1.234 233 Y HN 0.496 nan 8.280 nan 0.000 0.512 234 Y N 5.508 125.068 120.300 -1.233 0.000 2.362 234 Y HA 0.374 4.925 4.550 0.001 0.000 0.326 234 Y C -2.407 172.885 175.900 -1.013 0.000 1.083 234 Y CA -2.336 55.172 58.100 -0.987 0.000 1.073 234 Y CB 1.537 39.717 38.460 -0.467 0.000 1.211 234 Y HN 0.581 nan 8.280 nan 0.000 0.433 235 P HA 0.120 nan 4.420 nan 0.000 0.271 235 P C -0.049 177.158 177.300 -0.156 0.000 1.218 235 P CA -0.149 62.740 63.100 -0.351 0.000 0.780 235 P CB 0.621 32.148 31.700 -0.289 0.000 0.901 236 E N 1.403 121.610 120.200 0.011 0.000 2.876 236 E HA 0.119 4.470 4.350 0.002 0.000 0.208 236 E C -0.703 176.125 176.600 0.381 0.000 0.981 236 E CA -0.621 55.872 56.400 0.155 0.000 1.174 236 E CB -0.456 29.341 29.700 0.163 0.000 1.047 236 E HN 0.407 nan 8.360 nan 0.000 0.477 237 W N 1.184 122.586 121.300 0.170 0.000 5.566 237 W HA -0.171 4.490 4.660 0.003 0.000 0.432 237 W C 0.715 177.334 176.519 0.167 0.000 1.749 237 W CA -0.323 57.124 57.345 0.169 0.000 0.922 237 W CB -0.593 28.996 29.460 0.215 0.000 2.934 237 W HN 0.429 nan 8.180 nan 0.000 1.206 238 G N 2.304 111.337 108.800 0.388 0.000 2.614 238 G HA2 0.369 4.330 3.960 0.002 0.000 0.239 238 G HA3 0.369 4.330 3.960 0.002 0.000 0.239 238 G C 0.392 175.398 174.900 0.177 0.000 1.240 238 G CA -0.621 44.627 45.100 0.247 0.000 0.842 238 G HN 0.226 nan 8.290 nan 0.000 0.584 239 R N -0.024 120.584 120.500 0.181 0.000 2.553 239 R HA 0.359 4.700 4.340 0.002 0.000 0.263 239 R C -0.100 176.255 176.300 0.092 0.000 1.066 239 R CA -0.687 55.492 56.100 0.132 0.000 1.135 239 R CB 1.179 31.618 30.300 0.231 0.000 1.148 239 R HN 0.541 nan 8.270 nan 0.000 0.558 240 K N 0.924 121.329 120.400 0.009 0.000 2.339 240 K HA 0.265 4.586 4.320 0.002 0.000 0.264 240 K C -1.200 175.366 176.600 -0.056 0.000 0.986 240 K CA -0.064 56.216 56.287 -0.012 0.000 0.866 240 K CB 1.019 33.491 32.500 -0.047 0.000 1.103 240 K HN 0.546 nan 8.250 nan 0.000 0.441 241 S N 2.794 118.487 115.700 -0.011 0.000 2.567 241 S HA 0.234 4.705 4.470 0.002 0.000 0.270 241 S C -0.215 174.380 174.600 -0.008 0.000 1.152 241 S CA -0.775 57.393 58.200 -0.054 0.000 0.835 241 S CB 1.103 64.188 63.200 -0.193 0.000 1.115 241 S HN 0.748 nan 8.310 nan 0.000 0.459 242 N N 0.534 119.186 118.700 -0.080 0.000 2.459 242 N HA 0.078 4.819 4.740 0.002 0.000 0.181 242 N C -0.430 174.897 175.510 -0.305 0.000 1.046 242 N CA 0.897 53.824 53.050 -0.204 0.000 0.904 242 N CB -0.139 38.149 38.487 -0.332 0.000 0.964 242 N HN 0.544 nan 8.380 nan 0.000 0.444 243 Y N 1.167 121.444 120.300 -0.039 0.000 2.403 243 Y HA 0.277 4.828 4.550 0.002 0.000 0.323 243 Y C 0.520 176.524 175.900 0.172 0.000 1.226 243 Y CA -0.810 57.281 58.100 -0.015 0.000 1.235 243 Y CB 1.038 39.478 38.460 -0.034 0.000 1.248 243 Y HN -0.177 nan 8.280 nan 0.000 0.489 244 E N 3.957 124.293 120.200 0.227 0.000 2.204 244 E HA 0.272 4.623 4.350 0.002 0.000 0.276 244 E C -2.589 173.911 176.600 -0.168 0.000 0.974 244 E CA -2.449 53.989 56.400 0.064 0.000 0.815 244 E CB 0.852 30.585 29.700 0.055 0.000 1.119 244 E HN 0.272 nan 8.360 nan 0.000 0.393 245 P HA -0.111 nan 4.420 nan 0.000 0.262 245 P C 0.599 177.675 177.300 -0.373 0.000 1.182 245 P CA 0.934 63.493 63.100 -0.902 0.000 0.761 245 P CB 0.826 32.026 31.700 -0.834 0.000 0.795 246 G N 2.690 111.288 108.800 -0.337 0.000 2.436 246 G HA2 -0.161 3.800 3.960 0.002 0.000 0.204 246 G HA3 -0.161 3.800 3.960 0.002 0.000 0.204 246 G C -0.145 174.575 174.900 -0.301 0.000 1.026 246 G CA -0.416 44.331 45.100 -0.589 0.000 0.658 246 G HN 0.563 nan 8.290 nan 0.000 0.499 247 E N 2.608 122.692 120.200 -0.194 0.000 2.360 247 E HA 0.298 4.649 4.350 0.002 0.000 0.269 247 E C -1.366 175.080 176.600 -0.257 0.000 1.022 247 E CA -1.255 54.928 56.400 -0.362 0.000 0.887 247 E CB 1.609 31.289 29.700 -0.034 0.000 0.990 247 E HN 0.199 nan 8.360 nan 0.000 0.426 248 P HA -0.180 nan 4.420 nan 0.000 0.220 248 P C 1.092 178.273 177.300 -0.197 0.000 1.144 248 P CA 1.040 64.051 63.100 -0.149 0.000 0.800 248 P CB 0.138 31.783 31.700 -0.092 0.000 0.772 249 G N -1.259 107.314 108.800 -0.379 0.000 2.679 249 G HA2 -0.136 3.825 3.960 0.002 0.000 0.212 249 G HA3 -0.136 3.825 3.960 0.002 0.000 0.212 249 G C 0.204 174.511 174.900 -0.988 0.000 1.137 249 G CA -0.361 44.066 45.100 -1.123 0.000 0.787 249 G HN 0.200 nan 8.290 nan 0.000 0.534 250 F N 2.048 121.678 119.950 -0.533 0.000 2.543 250 F HA 0.360 4.889 4.527 0.002 0.000 0.375 250 F C -1.852 173.674 175.800 -0.457 0.000 1.075 250 F CA -2.678 55.074 58.000 -0.413 0.000 1.225 250 F CB 1.107 39.879 39.000 -0.380 0.000 1.099 250 F HN -0.117 nan 8.300 nan 0.000 0.561 251 P HA 0.027 nan 4.420 nan 0.000 0.268 251 P C -1.503 175.481 177.300 -0.527 0.000 1.282 251 P CA 0.361 63.101 63.100 -0.600 0.000 0.880 251 P CB -0.185 31.171 31.700 -0.573 0.000 0.971 252 W N 2.288 123.561 121.300 -0.045 0.000 2.587 252 W HA 0.289 4.950 4.660 0.002 0.000 0.324 252 W C 0.703 177.239 176.519 0.028 0.000 1.040 252 W CA -0.777 56.596 57.345 0.047 0.000 1.222 252 W CB 1.267 30.782 29.460 0.092 0.000 1.381 252 W HN 0.186 nan 8.180 nan 0.000 0.483 253 N N 4.922 123.812 118.700 0.316 0.000 2.819 253 N HA 0.144 4.885 4.740 0.002 0.000 0.284 253 N C -0.869 174.760 175.510 0.199 0.000 1.196 253 N CA 0.345 53.509 53.050 0.190 0.000 1.114 253 N CB -0.203 38.372 38.487 0.146 0.000 1.437 253 N HN 0.399 nan 8.380 nan 0.000 0.518 254 I N 1.768 122.459 120.570 0.200 0.000 2.493 254 I HA 0.359 4.530 4.170 0.002 0.000 0.298 254 I C -0.003 176.204 176.117 0.150 0.000 0.998 254 I CA -0.684 60.736 61.300 0.199 0.000 1.137 254 I CB 1.664 39.803 38.000 0.231 0.000 1.310 254 I HN -0.048 nan 8.210 nan 0.000 0.445 255 K N 4.325 124.796 120.400 0.118 0.000 2.498 255 K HA 0.343 4.664 4.320 0.002 0.000 0.254 255 K C -1.026 175.553 176.600 -0.036 0.000 0.933 255 K CA -1.041 55.275 56.287 0.049 0.000 0.806 255 K CB 2.921 35.422 32.500 0.002 0.000 1.301 255 K HN 0.408 nan 8.250 nan 0.000 0.432 256 K N 3.032 123.335 120.400 -0.162 0.000 2.338 256 K HA 0.017 4.338 4.320 0.002 0.000 0.290 256 K C -0.548 175.849 176.600 -0.338 0.000 1.069 256 K CA -0.237 55.718 56.287 -0.554 0.000 0.941 256 K CB 0.124 32.245 32.500 -0.631 0.000 1.023 256 K HN 0.488 nan 8.250 nan 0.000 0.477 257 D N 4.194 124.401 120.400 -0.321 0.000 2.362 257 D HA -0.072 4.569 4.640 0.002 0.000 0.238 257 D C -0.248 175.944 176.300 -0.180 0.000 1.212 257 D CA -0.354 53.524 54.000 -0.203 0.000 0.902 257 D CB 0.475 41.169 40.800 -0.175 0.000 1.180 257 D HN 0.389 nan 8.370 nan 0.000 0.445 258 K N 0.496 120.822 120.400 -0.124 0.000 2.608 258 K HA -0.231 4.090 4.320 0.002 0.000 0.272 258 K C -0.427 176.111 176.600 -0.104 0.000 0.994 258 K CA 0.329 56.557 56.287 -0.098 0.000 1.047 258 K CB -0.187 32.269 32.500 -0.074 0.000 0.809 258 K HN 0.504 nan 8.250 nan 0.000 0.486 259 D N 1.058 121.408 120.400 -0.085 0.000 8.011 259 D HA -0.088 4.553 4.640 0.002 0.000 0.190 259 D C -0.024 176.227 176.300 -0.082 0.000 1.409 259 D CA 1.709 55.663 54.000 -0.077 0.000 0.930 259 D CB -0.629 40.138 40.800 -0.055 0.000 1.692 259 D HN 0.684 nan 8.370 nan 0.000 0.965 260 A N 2.194 124.950 122.820 -0.108 0.000 2.540 260 A HA 0.325 4.646 4.320 0.002 0.000 0.291 260 A C 0.574 178.078 177.584 -0.132 0.000 1.083 260 A CA -0.740 51.234 52.037 -0.106 0.000 0.650 260 A CB 0.882 19.819 19.000 -0.105 0.000 1.292 260 A HN 0.180 nan 8.150 nan 0.000 0.435 261 N N -0.024 118.616 118.700 -0.100 0.000 2.422 261 N HA 0.042 4.783 4.740 0.002 0.000 0.181 261 N C 0.719 176.241 175.510 0.020 0.000 1.080 261 N CA 1.088 54.099 53.050 -0.065 0.000 0.893 261 N CB 0.376 38.797 38.487 -0.110 0.000 0.973 261 N HN 0.717 nan 8.380 nan 0.000 0.456 262 T N -0.257 114.270 114.554 -0.046 0.000 2.788 262 T HA 0.286 4.637 4.350 0.002 0.000 0.287 262 T C -0.861 173.648 174.700 -0.318 0.000 1.007 262 T CA -0.059 62.033 62.100 -0.013 0.000 1.005 262 T CB 0.417 69.253 68.868 -0.053 0.000 1.012 262 T HN -0.057 nan 8.240 nan 0.000 0.530 263 Y N -0.081 119.905 120.300 -0.523 0.000 2.602 263 Y HA 0.616 5.167 4.550 0.002 0.000 0.342 263 Y C 0.331 175.562 175.900 -1.115 0.000 1.029 263 Y CA -0.916 56.755 58.100 -0.716 0.000 1.080 263 Y CB 2.373 40.422 38.460 -0.686 0.000 1.284 263 Y HN 0.589 nan 8.280 nan 0.000 0.485 264 S N 1.322 116.756 115.700 -0.444 0.000 2.570 264 S HA 0.761 5.232 4.470 0.002 0.000 0.286 264 S C -1.902 172.762 174.600 0.106 0.000 1.099 264 S CA -0.615 57.467 58.200 -0.197 0.000 0.913 264 S CB 2.058 65.195 63.200 -0.104 0.000 1.085 264 S HN 0.515 nan 8.310 nan 0.000 0.480 265 L N 1.428 122.812 121.223 0.269 0.000 2.393 265 L HA 0.863 5.204 4.340 0.002 0.000 0.260 265 L C -1.182 175.778 176.870 0.149 0.000 1.002 265 L CA 0.156 55.136 54.840 0.234 0.000 0.818 265 L CB 2.364 44.571 42.059 0.248 0.000 1.369 265 L HN 0.598 nan 8.230 nan 0.000 0.412 266 T N 2.534 117.182 114.554 0.155 0.000 2.965 266 T HA 0.379 4.730 4.350 0.002 0.000 0.306 266 T C -1.710 173.110 174.700 0.201 0.000 0.991 266 T CA -0.219 61.966 62.100 0.141 0.000 1.001 266 T CB 0.819 69.748 68.868 0.102 0.000 0.984 266 T HN 0.678 nan 8.240 nan 0.000 0.446 267 D N 2.779 123.331 120.400 0.253 0.000 2.408 267 D HA 0.590 5.231 4.640 0.002 0.000 0.243 267 D C -0.894 175.603 176.300 0.329 0.000 1.075 267 D CA -0.505 53.712 54.000 0.362 0.000 0.832 267 D CB 1.005 42.128 40.800 0.538 0.000 1.162 267 D HN 0.187 nan 8.370 nan 0.000 0.515 268 L N 3.801 125.128 121.223 0.174 0.000 2.344 268 L HA 0.731 5.072 4.340 0.002 0.000 0.272 268 L C -1.208 175.564 176.870 -0.164 0.000 1.035 268 L CA -0.629 54.222 54.840 0.018 0.000 0.807 268 L CB 1.903 43.956 42.059 -0.010 0.000 1.237 268 L HN 0.308 nan 8.230 nan 0.000 0.442 269 V N 3.796 123.494 119.914 -0.359 0.000 2.808 269 V HA 0.486 4.607 4.120 0.002 0.000 0.308 269 V C -0.444 175.427 176.094 -0.372 0.000 1.099 269 V CA -0.882 61.100 62.300 -0.530 0.000 0.920 269 V CB 1.993 33.126 31.823 -1.150 0.000 1.014 269 V HN 0.560 nan 8.190 nan 0.000 0.425 270 R N 2.162 122.476 120.500 -0.310 0.000 2.325 270 R HA 0.225 4.566 4.340 0.002 0.000 0.323 270 R C 0.122 176.284 176.300 -0.230 0.000 1.177 270 R CA -0.105 55.857 56.100 -0.230 0.000 1.018 270 R CB 0.596 30.772 30.300 -0.206 0.000 1.070 270 R HN 0.782 nan 8.270 nan 0.000 0.495 271 T N 3.535 117.991 114.554 -0.163 0.000 4.647 271 T HA 0.016 4.367 4.350 0.002 0.000 0.224 271 T C 0.496 175.165 174.700 -0.051 0.000 0.928 271 T CA 0.408 62.456 62.100 -0.086 0.000 0.969 271 T CB -0.305 68.541 68.868 -0.037 0.000 1.425 271 T HN 0.349 nan 8.240 nan 0.000 1.045 272 T N 1.358 115.859 114.554 -0.088 0.000 2.855 272 T HA 0.018 4.369 4.350 0.002 0.000 0.314 272 T C 1.609 176.322 174.700 0.021 0.000 1.077 272 T CA -0.326 61.741 62.100 -0.054 0.000 1.095 272 T CB 0.863 69.670 68.868 -0.101 0.000 0.987 272 T HN 0.359 nan 8.240 nan 0.000 0.546 273 S N 0.283 116.000 115.700 0.029 0.000 2.603 273 S HA -0.035 4.436 4.470 0.002 0.000 0.229 273 S C 1.712 176.371 174.600 0.099 0.000 0.972 273 S CA 0.566 58.803 58.200 0.061 0.000 0.935 273 S CB -0.329 62.895 63.200 0.040 0.000 0.769 273 S HN 0.545 nan 8.310 nan 0.000 0.536 274 K N 1.157 121.626 120.400 0.115 0.000 2.063 274 K HA -0.116 4.205 4.320 0.002 0.000 0.208 274 K C 1.510 178.276 176.600 0.276 0.000 1.048 274 K CA 1.319 57.713 56.287 0.177 0.000 0.928 274 K CB -0.486 32.120 32.500 0.177 0.000 0.713 274 K HN 0.618 nan 8.250 nan 0.000 0.442 275 M N -0.228 119.604 119.600 0.387 0.000 1.675 275 M HA 0.005 4.486 4.480 0.002 0.000 0.143 275 M C 0.576 176.976 176.300 0.166 0.000 1.189 275 M CA 0.940 56.456 55.300 0.360 0.000 0.675 275 M CB 0.185 33.080 32.600 0.491 0.000 0.986 275 M HN -0.014 nan 8.290 nan 0.000 0.353 276 S N -2.940 112.822 115.700 0.104 0.000 2.795 276 S HA 0.309 4.780 4.470 0.002 0.000 0.230 276 S C -0.237 174.384 174.600 0.034 0.000 0.749 276 S CA -0.252 57.983 58.200 0.058 0.000 1.066 276 S CB -0.410 62.809 63.200 0.031 0.000 1.466 276 S HN 0.743 nan 8.310 nan 0.000 0.502 277 S N 1.113 116.849 115.700 0.061 0.000 2.506 277 S HA 0.283 4.754 4.470 0.002 0.000 0.255 277 S C -0.385 174.284 174.600 0.115 0.000 0.976 277 S CA 0.183 58.420 58.200 0.060 0.000 1.493 277 S CB 0.494 63.698 63.200 0.007 0.000 1.241 277 S HN 0.737 nan 8.310 nan 0.000 0.655 278 Q N 1.676 121.567 119.800 0.150 0.000 2.867 278 Q HA -0.108 4.233 4.340 0.002 0.000 0.141 278 Q C -2.885 173.261 176.000 0.244 0.000 1.519 278 Q CA 0.060 55.975 55.803 0.186 0.000 0.471 278 Q CB -0.134 28.688 28.738 0.140 0.000 0.652 278 Q HN 0.237 nan 8.270 nan 0.000 0.319 279 P HA 0.114 nan 4.420 nan 0.000 0.269 279 P C -0.655 176.917 177.300 0.454 0.000 1.217 279 P CA -0.266 63.115 63.100 0.469 0.000 0.783 279 P CB 1.080 33.207 31.700 0.711 0.000 0.898 280 V N 2.185 122.317 119.914 0.363 0.000 2.715 280 V HA 0.340 4.461 4.120 0.002 0.000 0.310 280 V C -0.696 175.363 176.094 -0.058 0.000 1.054 280 V CA -0.841 61.540 62.300 0.135 0.000 0.928 280 V CB 1.907 33.717 31.823 -0.021 0.000 1.007 280 V HN 0.838 nan 8.190 nan 0.000 0.437 281 c N 6.557 124.967 118.600 -0.316 0.000 2.325 281 c HA 0.711 5.282 4.570 0.002 0.000 0.347 281 c C -0.151 173.704 174.090 -0.391 0.000 1.263 281 c CA -0.379 55.512 56.329 -0.729 0.000 1.806 281 c CB -0.238 41.760 42.510 -0.852 0.000 2.405 281 c HN 0.729 nan 8.230 nan 0.000 0.537 282 V N 7.741 127.407 119.914 -0.413 0.000 2.347 282 V HA 0.371 4.492 4.120 0.002 0.000 0.280 282 V C 0.021 175.833 176.094 -0.470 0.000 1.021 282 V CA -0.398 61.655 62.300 -0.411 0.000 0.847 282 V CB 1.306 32.878 31.823 -0.417 0.000 0.990 282 V HN 0.694 nan 8.190 nan 0.000 0.444 283 V N 5.945 125.602 119.914 -0.428 0.000 2.370 283 V HA 0.465 4.586 4.120 0.002 0.000 0.279 283 V C -0.503 175.291 176.094 -0.500 0.000 1.029 283 V CA -0.312 61.771 62.300 -0.361 0.000 0.870 283 V CB 1.167 32.869 31.823 -0.202 0.000 0.984 283 V HN 0.668 nan 8.190 nan 0.000 0.451 284 F N 4.738 124.541 119.950 -0.245 0.000 2.385 284 F HA 0.639 5.167 4.527 0.001 0.000 0.360 284 F C 0.159 175.861 175.800 -0.163 0.000 1.122 284 F CA -0.192 57.689 58.000 -0.198 0.000 1.090 284 F CB 0.972 39.845 39.000 -0.212 0.000 1.150 284 F HN 0.609 nan 8.300 nan 0.000 0.472 285 H N 0.578 119.599 119.070 -0.083 0.000 3.017 285 H HA 0.286 4.842 4.556 0.001 0.000 0.346 285 H C 0.196 175.487 175.328 -0.061 0.000 1.286 285 H CA -0.653 55.307 56.048 -0.147 0.000 1.120 285 H CB 1.467 31.076 29.762 -0.254 0.000 1.860 285 H HN 0.421 nan 8.280 nan 0.000 0.542 286 D N 0.483 120.419 120.400 -0.772 0.000 2.116 286 D HA -0.090 4.551 4.640 0.002 0.000 0.193 286 D C 0.461 176.708 176.300 -0.089 0.000 0.998 286 D CA 2.095 55.880 54.000 -0.358 0.000 0.836 286 D CB -0.230 40.334 40.800 -0.393 0.000 0.951 286 D HN 0.625 nan 8.370 nan 0.000 0.449 287 T N -0.112 114.500 114.554 0.097 0.000 2.910 287 T HA 0.358 4.709 4.350 0.002 0.000 0.293 287 T C 0.730 175.516 174.700 0.144 0.000 1.015 287 T CA -0.886 61.320 62.100 0.177 0.000 1.094 287 T CB 1.223 70.248 68.868 0.262 0.000 0.968 287 T HN 0.404 nan 8.240 nan 0.000 0.521 288 L N -0.126 121.143 121.223 0.077 0.000 3.639 288 L HA -0.200 4.141 4.340 0.002 0.000 0.648 288 L C 0.679 177.556 176.870 0.012 0.000 1.130 288 L CA 0.687 55.549 54.840 0.036 0.000 1.057 288 L CB -3.032 39.047 42.059 0.034 0.000 1.428 288 L HN 1.026 nan 8.230 nan 0.000 0.829 289 E N 1.599 121.811 120.200 0.021 0.000 2.217 289 E HA -0.081 4.270 4.350 0.002 0.000 0.219 289 E C 1.009 177.607 176.600 -0.003 0.000 1.070 289 E CA 2.602 59.026 56.400 0.039 0.000 0.889 289 E CB 0.052 29.793 29.700 0.067 0.000 0.768 289 E HN 1.019 nan 8.360 nan 0.000 0.465 290 A N 0.582 123.332 122.820 -0.117 0.000 2.495 290 A HA 0.252 4.573 4.320 0.002 0.000 0.297 290 A C -1.086 176.293 177.584 -0.341 0.000 1.036 290 A CA -0.604 51.179 52.037 -0.422 0.000 0.982 290 A CB 1.032 19.707 19.000 -0.541 0.000 1.476 290 A HN 0.019 nan 8.150 nan 0.000 0.393 291 Q N 0.879 120.461 119.800 -0.363 0.000 2.306 291 Q HA 0.679 5.020 4.340 0.002 0.000 0.265 291 Q C -0.668 175.006 176.000 -0.543 0.000 1.022 291 Q CA -0.903 54.665 55.803 -0.392 0.000 0.853 291 Q CB 2.740 31.252 28.738 -0.377 0.000 1.327 291 Q HN 0.597 nan 8.270 nan 0.000 0.449 292 V N 2.258 121.798 119.914 -0.623 0.000 2.532 292 V HA 0.440 4.561 4.120 0.002 0.000 0.295 292 V C -1.079 174.522 176.094 -0.822 0.000 1.041 292 V CA -0.600 61.359 62.300 -0.569 0.000 0.926 292 V CB 0.660 32.210 31.823 -0.455 0.000 0.992 292 V HN 0.619 nan 8.190 nan 0.000 0.457 293 Y N 1.539 121.662 120.300 -0.295 0.000 2.442 293 Y HA 0.637 5.189 4.550 0.003 0.000 0.344 293 Y C 0.601 176.355 175.900 -0.243 0.000 0.976 293 Y CA -0.674 57.276 58.100 -0.250 0.000 1.040 293 Y CB 2.440 40.770 38.460 -0.217 0.000 1.228 293 Y HN 0.808 nan 8.280 nan 0.000 0.451 294 T N -2.092 112.406 114.554 -0.093 0.000 2.708 294 T HA 0.649 5.000 4.350 0.002 0.000 0.256 294 T C 0.019 174.704 174.700 -0.026 0.000 0.946 294 T CA -0.471 61.560 62.100 -0.115 0.000 1.039 294 T CB 0.893 69.577 68.868 -0.305 0.000 1.557 294 T HN 1.604 nan 8.240 nan 0.000 0.576 295 c N -0.575 118.005 118.600 -0.034 0.000 0.168 295 c HA 0.165 4.736 4.570 0.002 0.000 0.017 295 c C 0.226 174.344 174.090 0.046 0.000 0.171 295 c CA -0.637 55.692 56.329 0.001 0.000 0.499 295 c CB -2.680 39.821 42.510 -0.016 0.000 3.212 295 c HN 1.207 nan 8.230 nan 0.000 1.118 296 S N 0.784 116.509 115.700 0.042 0.000 3.137 296 S HA 0.841 5.312 4.470 0.002 0.000 0.292 296 S C 0.652 175.270 174.600 0.030 0.000 1.041 296 S CA 0.398 58.628 58.200 0.049 0.000 0.956 296 S CB 0.986 64.220 63.200 0.057 0.000 1.360 296 S HN 1.410 nan 8.310 nan 0.000 0.690 297 E N -0.252 119.964 120.200 0.026 0.000 4.586 297 E HA -0.213 4.138 4.350 0.002 0.000 0.271 297 E C 0.604 177.213 176.600 0.015 0.000 0.767 297 E CA 2.230 58.641 56.400 0.018 0.000 1.491 297 E CB -1.507 28.202 29.700 0.015 0.000 1.758 297 E HN 1.188 nan 8.360 nan 0.000 0.398 298 G N -1.950 106.861 108.800 0.019 0.000 2.456 298 G HA2 -0.003 3.958 3.960 0.002 0.000 0.208 298 G HA3 -0.003 3.958 3.960 0.002 0.000 0.208 298 G C 0.390 175.298 174.900 0.014 0.000 1.004 298 G CA 0.161 45.271 45.100 0.016 0.000 0.791 298 G HN 0.838 nan 8.290 nan 0.000 0.537 299 c N 0.000 118.609 118.600 0.014 0.000 2.653 299 c HA 0.000 4.571 4.570 0.002 0.000 0.325 299 c CA 0.000 56.333 56.329 0.007 0.000 1.963 299 c CB 0.000 42.514 42.510 0.007 0.000 2.134 299 c HN 0.000 nan 8.230 nan 0.000 0.568