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_L 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 0.000 176.047 176.117 -0.117 0.000 1.063 1 I CA 0.000 61.203 61.300 -0.161 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 T N 3.255 117.667 114.554 -0.237 0.000 2.916 2 T HA 0.724 5.074 4.350 0.000 0.000 0.305 2 T C -1.791 172.862 174.700 -0.078 0.000 1.119 2 T CA -0.455 61.591 62.100 -0.091 0.000 1.008 2 T CB 2.127 70.946 68.868 -0.081 0.000 1.129 2 T HN 0.605 nan 8.240 nan 0.000 0.480 3 L N 3.568 124.808 121.223 0.029 0.000 2.404 3 L HA 0.695 5.035 4.340 0.000 0.000 0.272 3 L C -0.906 176.001 176.870 0.062 0.000 0.980 3 L CA -0.359 54.488 54.840 0.012 0.000 0.836 3 L CB 1.277 43.261 42.059 -0.124 0.000 1.238 3 L HN 0.536 nan 8.230 nan 0.000 0.408 4 K N 3.976 124.488 120.400 0.186 0.000 2.397 4 K HA 0.530 4.851 4.320 0.000 0.000 0.253 4 K C -1.884 174.984 176.600 0.447 0.000 0.932 4 K CA -0.642 55.819 56.287 0.289 0.000 0.795 4 K CB 1.367 34.040 32.500 0.288 0.000 1.159 4 K HN 0.415 nan 8.250 nan 0.000 0.424 5 Y N 2.085 122.495 120.300 0.184 0.000 2.335 5 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 5 Y C -0.159 175.760 175.900 0.032 0.000 0.977 5 Y CA -1.509 56.636 58.100 0.076 0.000 1.114 5 Y CB 1.711 40.346 38.460 0.293 0.000 1.182 5 Y HN 0.563 nan 8.280 nan 0.000 0.463 6 N N 3.360 122.007 118.700 -0.088 0.000 2.491 6 N HA 0.253 4.993 4.740 0.000 0.000 0.274 6 N C -2.085 173.403 175.510 -0.036 0.000 1.023 6 N CA -0.520 52.544 53.050 0.023 0.000 0.902 6 N CB 0.527 39.069 38.487 0.092 0.000 1.267 6 N HN 0.371 nan 8.380 nan 0.000 0.503 7 Y N 1.267 121.664 120.300 0.162 0.000 2.335 7 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 7 Y C 0.205 176.189 175.900 0.139 0.000 0.977 7 Y CA -0.469 57.756 58.100 0.210 0.000 1.114 7 Y CB 2.094 40.608 38.460 0.090 0.000 1.182 7 Y HN 0.255 nan 8.280 nan 0.000 0.463 8 T N 3.391 118.136 114.554 0.318 0.000 2.991 8 T HA 0.494 4.844 4.350 0.000 0.000 0.303 8 T C -0.986 173.864 174.700 0.251 0.000 1.015 8 T CA -0.802 61.443 62.100 0.241 0.000 1.007 8 T CB 0.942 69.941 68.868 0.218 0.000 1.034 8 T HN 0.482 nan 8.240 nan 0.000 0.446 9 V N 1.139 121.170 119.914 0.195 0.000 2.513 9 V HA 0.954 5.074 4.120 0.000 0.000 0.299 9 V C -0.416 175.805 176.094 0.211 0.000 1.035 9 V CA -0.469 61.958 62.300 0.212 0.000 0.889 9 V CB 1.569 33.428 31.823 0.060 0.000 0.988 9 V HN 0.867 nan 8.190 nan 0.000 0.440 10 T N 4.696 119.395 114.554 0.241 0.000 2.907 10 T HA 0.492 4.842 4.350 0.000 0.000 0.292 10 T C 0.629 175.393 174.700 0.107 0.000 1.043 10 T CA -0.542 61.660 62.100 0.170 0.000 1.003 10 T CB 2.131 71.083 68.868 0.140 0.000 1.084 10 T HN 0.672 nan 8.240 nan 0.000 0.483 11 L N 0.809 122.021 121.223 -0.018 0.000 2.552 11 L HA 0.081 4.421 4.340 0.000 0.000 0.227 11 L C 1.074 177.840 176.870 -0.173 0.000 1.146 11 L CA 0.584 55.257 54.840 -0.278 0.000 0.858 11 L CB -0.159 41.754 42.059 -0.245 0.000 0.969 11 L HN 0.660 nan 8.230 nan 0.000 0.451 12 K N 0.494 120.868 120.400 -0.044 0.000 2.104 12 K HA -0.284 4.036 4.320 0.000 0.000 0.393 12 K C 0.646 177.221 176.600 -0.042 0.000 1.666 12 K CA 1.553 57.831 56.287 -0.015 0.000 0.850 12 K CB -0.911 31.590 32.500 0.003 0.000 1.151 12 K HN 0.485 nan 8.250 nan 0.000 0.823 13 D N 0.628 121.010 120.400 -0.029 0.000 1.409 13 D HA -0.056 4.584 4.640 0.000 0.000 0.332 13 D C -0.055 176.212 176.300 -0.055 0.000 1.243 13 D CA 1.069 55.050 54.000 -0.032 0.000 1.026 13 D CB -0.172 40.615 40.800 -0.020 0.000 1.894 13 D HN 0.471 nan 8.370 nan 0.000 0.621 14 D N -1.213 119.157 120.400 -0.050 0.000 2.344 14 D HA 0.593 5.233 4.640 0.000 0.000 0.239 14 D C 0.474 176.733 176.300 -0.067 0.000 1.064 14 D CA 0.271 54.236 54.000 -0.059 0.000 0.829 14 D CB 1.588 42.366 40.800 -0.036 0.000 1.129 14 D HN 0.635 nan 8.370 nan 0.000 0.506 15 G N 1.221 109.964 108.800 -0.094 0.000 1.894 15 G HA2 -0.118 3.842 3.960 0.000 0.000 0.076 15 G HA3 -0.118 3.842 3.960 0.000 0.000 0.076 15 G C -0.653 174.184 174.900 -0.106 0.000 0.954 15 G CA -0.767 44.286 45.100 -0.077 0.000 1.214 15 G HN 0.429 nan 8.290 nan 0.000 0.409 16 L N 0.368 121.549 121.223 -0.070 0.000 2.476 16 L HA 0.565 4.905 4.340 0.000 0.000 0.255 16 L C -0.156 176.721 176.870 0.012 0.000 1.218 16 L CA -0.502 54.364 54.840 0.044 0.000 0.819 16 L CB 0.136 42.147 42.059 -0.079 0.000 1.119 16 L HN 0.426 nan 8.230 nan 0.000 0.485 17 Y N -0.591 119.863 120.300 0.257 0.000 2.331 17 Y HA 0.278 4.828 4.550 0.000 0.000 0.338 17 Y C 0.050 176.214 175.900 0.440 0.000 0.976 17 Y CA -0.701 57.545 58.100 0.243 0.000 1.137 17 Y CB 0.995 39.520 38.460 0.109 0.000 1.172 17 Y HN 0.433 nan 8.280 nan 0.000 0.478 18 D N 1.671 122.360 120.400 0.482 0.000 2.283 18 D HA 0.516 5.156 4.640 0.000 0.000 0.248 18 D C -0.031 176.572 176.300 0.504 0.000 1.072 18 D CA 0.028 54.333 54.000 0.508 0.000 0.929 18 D CB 1.929 42.942 40.800 0.354 0.000 1.182 18 D HN 0.793 nan 8.370 nan 0.000 0.433 19 G N -0.441 108.653 108.800 0.489 0.000 2.687 19 G HA2 0.572 4.532 3.960 0.000 0.000 0.301 19 G HA3 0.572 4.532 3.960 0.000 0.000 0.301 19 G C -0.857 174.341 174.900 0.497 0.000 1.416 19 G CA -0.579 44.862 45.100 0.569 0.000 1.005 19 G HN 0.330 nan 8.290 nan 0.000 0.509 20 V N -0.404 119.757 119.914 0.412 0.000 3.078 20 V HA 0.904 5.024 4.120 0.000 0.000 0.311 20 V C -1.328 174.882 176.094 0.194 0.000 1.138 20 V CA -1.377 61.018 62.300 0.159 0.000 1.007 20 V CB 1.913 33.685 31.823 -0.085 0.000 1.045 20 V HN 0.898 nan 8.190 nan 0.000 0.432 21 F N 2.382 122.135 119.950 -0.328 0.000 2.569 21 F HA 0.845 5.372 4.527 -0.000 0.000 0.312 21 F C -1.839 173.507 175.800 -0.758 0.000 1.109 21 F CA -0.935 56.800 58.000 -0.442 0.000 0.919 21 F CB 1.937 40.731 39.000 -0.344 0.000 1.211 21 F HN 0.594 nan 8.300 nan 0.000 0.446 22 Y N 3.712 123.135 120.300 -1.462 0.000 2.425 22 Y HA 0.368 4.917 4.550 -0.000 0.000 0.344 22 Y C -0.851 174.164 175.900 -1.474 0.000 0.969 22 Y CA -0.955 56.441 58.100 -1.173 0.000 1.052 22 Y CB 1.742 39.870 38.460 -0.553 0.000 1.215 22 Y HN 0.493 nan 8.280 nan 0.000 0.451 23 D N 2.563 122.410 120.400 -0.921 0.000 2.440 23 D HA 0.194 4.834 4.640 0.000 0.000 0.239 23 D C -1.215 174.925 176.300 -0.267 0.000 1.084 23 D CA -0.317 53.401 54.000 -0.469 0.000 0.843 23 D CB 0.495 41.105 40.800 -0.317 0.000 1.097 23 D HN 0.609 nan 8.370 nan 0.000 0.531 24 H N 3.454 122.585 119.070 0.102 0.000 2.589 24 H HA 0.145 4.701 4.556 0.000 0.000 0.335 24 H C -1.067 174.382 175.328 0.200 0.000 1.019 24 H CA -0.499 55.630 56.048 0.134 0.000 1.213 24 H CB 1.371 31.166 29.762 0.055 0.000 1.472 24 H HN 0.413 nan 8.280 nan 0.000 0.508 25 Y N 5.401 125.881 120.300 0.299 0.000 2.385 25 Y HA 0.114 4.664 4.550 0.000 0.000 0.341 25 Y C 0.387 176.439 175.900 0.254 0.000 0.965 25 Y CA -0.530 57.726 58.100 0.260 0.000 1.180 25 Y CB -0.030 38.721 38.460 0.486 0.000 1.139 25 Y HN 0.776 nan 8.280 nan 0.000 0.502 26 N N 2.150 120.639 118.700 -0.352 0.000 1.192 26 N HA -0.306 4.434 4.740 0.000 0.000 0.127 26 N C 0.132 175.608 175.510 -0.057 0.000 0.811 26 N CA 1.902 54.782 53.050 -0.284 0.000 0.897 26 N CB -0.903 37.408 38.487 -0.293 0.000 1.110 26 N HN 0.838 nan 8.380 nan 0.000 0.573 27 D N 0.703 121.120 120.400 0.028 0.000 2.342 27 D HA 0.044 4.684 4.640 0.000 0.000 0.221 27 D C -0.320 176.111 176.300 0.219 0.000 1.101 27 D CA 0.354 54.395 54.000 0.068 0.000 0.837 27 D CB -0.167 40.703 40.800 0.117 0.000 0.938 27 D HN 0.267 nan 8.370 nan 0.000 0.508 28 Q N 1.011 121.021 119.800 0.350 0.000 2.296 28 Q HA 0.263 4.603 4.340 0.000 0.000 0.257 28 Q C -0.235 176.069 176.000 0.507 0.000 0.942 28 Q CA -0.915 55.169 55.803 0.469 0.000 0.939 28 Q CB 2.103 31.228 28.738 0.645 0.000 1.198 28 Q HN 0.257 nan 8.270 nan 0.000 0.429 29 L N 3.513 124.951 121.223 0.358 0.000 2.455 29 L HA 0.001 4.341 4.340 0.000 0.000 0.272 29 L C 0.360 177.326 176.870 0.161 0.000 1.174 29 L CA 0.641 55.519 54.840 0.063 0.000 0.869 29 L CB 0.695 42.645 42.059 -0.182 0.000 1.130 29 L HN 0.495 nan 8.230 nan 0.000 0.474 30 V N 2.861 122.791 119.914 0.027 0.000 3.048 30 V HA 0.266 4.386 4.120 0.000 0.000 0.241 30 V C 0.552 176.650 176.094 0.008 0.000 1.129 30 V CA 0.881 63.149 62.300 -0.054 0.000 1.128 30 V CB 0.431 32.134 31.823 -0.199 0.000 0.849 30 V HN 0.886 nan 8.190 nan 0.000 0.475 31 T N 0.709 115.243 114.554 -0.034 0.000 2.982 31 T HA 0.421 4.771 4.350 0.000 0.000 0.321 31 T C -1.094 173.524 174.700 -0.137 0.000 1.229 31 T CA -0.563 61.526 62.100 -0.019 0.000 1.044 31 T CB 2.719 71.534 68.868 -0.089 0.000 1.184 31 T HN 0.201 nan 8.240 nan 0.000 0.477 32 K N 3.163 123.538 120.400 -0.042 0.000 2.397 32 K HA 0.771 5.091 4.320 0.000 0.000 0.253 32 K C -1.558 174.918 176.600 -0.207 0.000 0.932 32 K CA -0.730 55.437 56.287 -0.201 0.000 0.795 32 K CB 1.245 33.705 32.500 -0.067 0.000 1.159 32 K HN 0.565 nan 8.250 nan 0.000 0.424 33 I N 2.616 122.991 120.570 -0.325 0.000 2.582 33 I HA 0.289 4.459 4.170 0.000 0.000 0.292 33 I C -0.832 174.973 176.117 -0.519 0.000 1.066 33 I CA -0.686 60.359 61.300 -0.424 0.000 1.053 33 I CB 2.428 40.098 38.000 -0.550 0.000 1.241 33 I HN 0.740 nan 8.210 nan 0.000 0.421 34 S N 3.894 119.307 115.700 -0.478 0.000 2.569 34 S HA 0.477 4.947 4.470 0.000 0.000 0.280 34 S C -1.097 173.361 174.600 -0.236 0.000 1.111 34 S CA -0.777 57.263 58.200 -0.267 0.000 0.887 34 S CB 1.674 64.809 63.200 -0.109 0.000 1.095 34 S HN 0.486 nan 8.310 nan 0.000 0.476 35 Y N 3.078 123.295 120.300 -0.139 0.000 2.436 35 Y HA 0.321 4.872 4.550 0.000 0.000 0.336 35 Y C 0.375 176.104 175.900 -0.285 0.000 1.049 35 Y CA -0.368 57.598 58.100 -0.224 0.000 1.294 35 Y CB 0.446 38.580 38.460 -0.543 0.000 1.179 35 Y HN 0.836 nan 8.280 nan 0.000 0.520 36 N N 5.463 123.725 118.700 -0.731 0.000 2.406 36 N HA -0.005 4.735 4.740 0.000 0.000 0.251 36 N C 0.717 175.754 175.510 -0.789 0.000 1.069 36 N CA 0.146 52.873 53.050 -0.538 0.000 0.947 36 N CB 0.238 38.538 38.487 -0.312 0.000 1.111 36 N HN 0.831 nan 8.380 nan 0.000 0.497 37 H N 2.224 121.105 119.070 -0.314 0.000 2.457 37 H HA -0.088 4.468 4.556 0.000 0.000 0.294 37 H C 1.131 176.382 175.328 -0.128 0.000 1.064 37 H CA 0.987 56.944 56.048 -0.151 0.000 1.330 37 H CB 0.619 30.402 29.762 0.035 0.000 1.395 37 H HN 0.713 nan 8.280 nan 0.000 0.541 38 E N 0.273 120.445 120.200 -0.046 0.000 2.016 38 E HA -0.101 4.249 4.350 0.000 0.000 0.190 38 E C 1.739 178.256 176.600 -0.138 0.000 0.985 38 E CA 1.368 57.733 56.400 -0.058 0.000 0.802 38 E CB 0.310 29.976 29.700 -0.057 0.000 0.762 38 E HN 0.223 nan 8.360 nan 0.000 0.448 39 T N 0.165 114.566 114.554 -0.255 0.000 2.985 39 T HA -0.018 4.332 4.350 0.000 0.000 0.266 39 T C 0.345 174.791 174.700 -0.423 0.000 1.076 39 T CA 0.525 62.388 62.100 -0.395 0.000 1.135 39 T CB 0.106 68.598 68.868 -0.626 0.000 0.890 39 T HN 0.129 nan 8.240 nan 0.000 0.480 40 R N 1.390 121.625 120.500 -0.441 0.000 3.644 40 R HA -0.111 4.229 4.340 0.000 0.000 0.308 40 R C -0.114 176.109 176.300 -0.128 0.000 1.161 40 R CA 0.881 56.811 56.100 -0.284 0.000 0.819 40 R CB -2.969 27.332 30.300 0.001 0.000 1.363 40 R HN 0.918 nan 8.270 nan 0.000 0.479 41 H N -4.413 114.430 119.070 -0.377 0.000 2.981 41 H HA 0.619 5.175 4.556 0.000 0.000 0.327 41 H C 0.132 175.366 175.328 -0.157 0.000 1.342 41 H CA -0.708 55.304 56.048 -0.061 0.000 1.123 41 H CB 1.200 30.969 29.762 0.011 0.000 1.851 41 H HN 0.103 nan 8.280 nan 0.000 0.531 42 G N 0.353 109.279 108.800 0.211 0.000 2.572 42 G HA2 0.300 4.260 3.960 0.000 0.000 0.261 42 G HA3 0.300 4.260 3.960 0.000 0.000 0.261 42 G C -0.762 173.999 174.900 -0.232 0.000 1.197 42 G CA -0.641 44.389 45.100 -0.118 0.000 0.870 42 G HN 0.655 nan 8.290 nan 0.000 0.548 43 N N -0.745 117.785 118.700 -0.284 0.000 2.235 43 N HA 0.280 5.020 4.740 0.000 0.000 0.293 43 N C -0.841 174.539 175.510 -0.217 0.000 1.083 43 N CA -0.501 52.431 53.050 -0.196 0.000 0.801 43 N CB 2.467 40.890 38.487 -0.106 0.000 1.559 43 N HN 0.194 nan 8.380 nan 0.000 0.472 44 V N 3.020 122.841 119.914 -0.156 0.000 2.427 44 V HA 0.126 4.246 4.120 0.000 0.000 0.268 44 V C 1.138 177.183 176.094 -0.082 0.000 1.046 44 V CA -0.186 62.041 62.300 -0.121 0.000 0.970 44 V CB 0.294 32.070 31.823 -0.078 0.000 1.001 44 V HN 0.554 nan 8.190 nan 0.000 0.476 45 N N 3.541 122.206 118.700 -0.059 0.000 2.402 45 N HA 0.115 4.855 4.740 0.000 0.000 0.174 45 N C -0.077 175.489 175.510 0.092 0.000 1.027 45 N CA 0.663 53.715 53.050 0.003 0.000 0.891 45 N CB 0.565 39.056 38.487 0.007 0.000 1.016 45 N HN 0.599 nan 8.380 nan 0.000 0.439 46 F N 0.476 120.381 119.950 -0.074 0.000 2.601 46 F HA 0.559 5.086 4.527 0.000 0.000 0.309 46 F C -1.141 174.620 175.800 -0.064 0.000 1.089 46 F CA -1.105 56.862 58.000 -0.054 0.000 0.940 46 F CB 1.830 40.808 39.000 -0.036 0.000 1.273 46 F HN -0.319 nan 8.300 nan 0.000 0.450 47 R N 4.004 123.958 120.500 -0.910 0.000 2.512 47 R HA 0.696 5.036 4.340 0.000 0.000 0.291 47 R C -1.549 174.264 176.300 -0.811 0.000 1.097 47 R CA -0.357 55.416 56.100 -0.546 0.000 0.940 47 R CB 1.370 31.506 30.300 -0.273 0.000 1.198 47 R HN 0.858 nan 8.270 nan 0.000 0.429 48 A N 3.101 125.631 122.820 -0.482 0.000 2.540 48 A HA 0.059 4.379 4.320 0.000 0.000 0.239 48 A C 0.818 178.167 177.584 -0.391 0.000 1.061 48 A CA 0.491 52.287 52.037 -0.401 0.000 0.758 48 A CB 0.156 18.790 19.000 -0.611 0.000 0.991 48 A HN 0.945 nan 8.150 nan 0.000 0.502 49 D N 2.557 122.838 120.400 -0.198 0.000 2.218 49 D HA -0.207 4.433 4.640 0.000 0.000 0.204 49 D C 1.355 177.674 176.300 0.031 0.000 0.976 49 D CA 1.659 55.620 54.000 -0.064 0.000 0.853 49 D CB -0.317 40.509 40.800 0.044 0.000 0.939 49 D HN 0.925 nan 8.370 nan 0.000 0.481 50 W N 0.002 121.357 121.300 0.093 0.000 3.047 50 W HA 0.259 4.919 4.660 -0.000 0.000 0.250 50 W C -0.179 176.414 176.519 0.124 0.000 1.314 50 W CA -0.895 56.507 57.345 0.096 0.000 1.540 50 W CB -0.815 28.714 29.460 0.115 0.000 1.127 50 W HN -0.270 nan 8.180 nan 0.000 0.679 51 F N 4.469 124.180 119.950 -0.398 0.000 2.334 51 F HA 0.328 4.855 4.527 0.000 0.000 0.367 51 F C 0.111 175.771 175.800 -0.233 0.000 1.115 51 F CA -1.322 56.443 58.000 -0.393 0.000 1.116 51 F CB 0.229 38.777 39.000 -0.753 0.000 1.230 51 F HN -0.234 nan 8.300 nan 0.000 0.484 52 N N 7.339 125.702 118.700 -0.562 0.000 2.469 52 N HA 0.037 4.777 4.740 0.000 0.000 0.239 52 N C 1.246 176.269 175.510 -0.813 0.000 1.053 52 N CA 0.035 52.794 53.050 -0.485 0.000 0.937 52 N CB 0.588 38.910 38.487 -0.275 0.000 1.163 52 N HN 0.956 nan 8.380 nan 0.000 0.509 53 I N 2.677 122.788 120.570 -0.767 0.000 2.657 53 I HA -0.252 3.919 4.170 0.000 0.000 0.261 53 I C 1.390 177.269 176.117 -0.397 0.000 1.212 53 I CA 0.913 61.815 61.300 -0.662 0.000 1.453 53 I CB 0.239 38.114 38.000 -0.209 0.000 1.092 53 I HN 0.449 nan 8.210 nan 0.000 0.452 54 S N 0.222 115.734 115.700 -0.314 0.000 2.461 54 S HA 0.010 4.480 4.470 0.000 0.000 0.228 54 S C 1.673 176.151 174.600 -0.203 0.000 1.005 54 S CA 0.558 58.632 58.200 -0.209 0.000 0.942 54 S CB -0.120 62.984 63.200 -0.159 0.000 0.776 54 S HN 0.458 nan 8.310 nan 0.000 0.514 55 R N 0.763 121.104 120.500 -0.265 0.000 2.334 55 R HA 0.223 4.563 4.340 0.000 0.000 0.220 55 R C 0.286 176.477 176.300 -0.182 0.000 0.917 55 R CA 0.089 56.070 56.100 -0.198 0.000 1.073 55 R CB 0.228 30.418 30.300 -0.185 0.000 1.056 55 R HN 0.074 nan 8.270 nan 0.000 0.506 56 S N 0.959 116.528 115.700 -0.219 0.000 2.060 56 S HA 0.273 4.744 4.470 0.000 0.000 0.156 56 S C -2.034 172.546 174.600 -0.033 0.000 1.690 56 S CA -1.685 56.467 58.200 -0.080 0.000 1.238 56 S CB 0.790 63.941 63.200 -0.081 0.000 1.150 56 S HN -0.066 nan 8.310 nan 0.000 0.437 57 P HA -0.144 nan 4.420 nan 0.000 0.218 57 P C 0.666 177.799 177.300 -0.279 0.000 1.146 57 P CA 1.256 64.216 63.100 -0.232 0.000 0.820 57 P CB 0.005 31.496 31.700 -0.347 0.000 0.778 58 H N -2.775 116.379 119.070 0.139 0.000 2.529 58 H HA 0.208 4.764 4.556 0.000 0.000 0.277 58 H C 0.160 175.677 175.328 0.316 0.000 1.004 58 H CA 0.443 56.615 56.048 0.207 0.000 1.167 58 H CB -0.215 29.668 29.762 0.202 0.000 1.445 58 H HN 0.062 nan 8.280 nan 0.000 0.554 59 T N 3.912 118.666 114.554 0.333 0.000 2.780 59 T HA 0.193 4.543 4.350 0.000 0.000 0.294 59 T C -2.185 172.541 174.700 0.044 0.000 0.949 59 T CA -1.251 61.052 62.100 0.338 0.000 1.074 59 T CB 1.439 70.502 68.868 0.325 0.000 0.910 59 T HN 0.075 nan 8.240 nan 0.000 0.501 60 P HA 0.127 nan 4.420 nan 0.000 0.263 60 P C 0.525 177.658 177.300 -0.278 0.000 1.175 60 P CA 0.092 63.109 63.100 -0.138 0.000 0.761 60 P CB 0.353 31.965 31.700 -0.147 0.000 0.794 61 G N 1.767 110.457 108.800 -0.183 0.000 2.563 61 G HA2 0.227 4.187 3.960 0.000 0.000 0.283 61 G HA3 0.227 4.187 3.960 0.000 0.000 0.283 61 G C -0.266 174.536 174.900 -0.164 0.000 1.309 61 G CA -0.628 44.370 45.100 -0.171 0.000 1.022 61 G HN 0.610 nan 8.290 nan 0.000 0.501 62 N N 0.219 118.851 118.700 -0.114 0.000 2.738 62 N HA -0.142 4.598 4.740 0.000 0.000 0.249 62 N C -0.582 174.906 175.510 -0.036 0.000 1.047 62 N CA 1.079 54.084 53.050 -0.073 0.000 0.707 62 N CB -1.273 37.168 38.487 -0.078 0.000 0.937 62 N HN 0.691 nan 8.380 nan 0.000 0.545 63 D N -0.759 119.617 120.400 -0.039 0.000 2.803 63 D HA -0.257 4.383 4.640 0.000 0.000 0.233 63 D C -0.218 176.197 176.300 0.192 0.000 1.182 63 D CA 1.123 55.176 54.000 0.089 0.000 0.726 63 D CB -1.300 39.525 40.800 0.042 0.000 0.987 63 D HN 0.633 nan 8.370 nan 0.000 0.412 64 Y N -1.508 118.675 120.300 -0.195 0.000 3.721 64 Y HA -0.378 4.172 4.550 -0.000 0.000 0.218 64 Y C 0.949 176.810 175.900 -0.066 0.000 1.188 64 Y CA 0.865 58.806 58.100 -0.265 0.000 1.607 64 Y CB -2.858 35.108 38.460 -0.824 0.000 1.496 64 Y HN 0.511 nan 8.280 nan 0.000 0.626 65 N N -2.678 116.019 118.700 -0.005 0.000 2.721 65 N HA -0.305 4.435 4.740 0.000 0.000 0.249 65 N C 0.916 176.557 175.510 0.218 0.000 1.072 65 N CA 0.618 53.624 53.050 -0.075 0.000 0.710 65 N CB -1.159 37.025 38.487 -0.504 0.000 0.993 65 N HN 0.568 nan 8.380 nan 0.000 0.547 66 F N 1.370 121.411 119.950 0.152 0.000 2.069 66 F HA -0.181 4.347 4.527 0.000 0.000 0.298 66 F C 2.038 177.991 175.800 0.255 0.000 1.113 66 F CA 1.748 59.895 58.000 0.246 0.000 1.214 66 F CB -0.097 38.965 39.000 0.102 0.000 0.978 66 F HN 0.159 nan 8.300 nan 0.000 0.474 67 N N 0.308 119.174 118.700 0.277 0.000 2.094 67 N HA -0.267 4.473 4.740 0.000 0.000 0.191 67 N C 1.881 177.421 175.510 0.050 0.000 1.023 67 N CA 1.782 54.950 53.050 0.197 0.000 0.857 67 N CB -1.190 37.431 38.487 0.225 0.000 1.013 67 N HN 0.445 nan 8.380 nan 0.000 0.426 68 F N 0.427 120.303 119.950 -0.123 0.000 2.046 68 F HA -0.190 4.337 4.527 0.000 0.000 0.297 68 F C 2.112 177.707 175.800 -0.342 0.000 1.123 68 F CA 1.577 59.416 58.000 -0.268 0.000 1.199 68 F CB -0.670 38.072 39.000 -0.430 0.000 0.972 68 F HN 0.028 nan 8.300 nan 0.000 0.474 69 W N -1.073 120.069 121.300 -0.265 0.000 2.355 69 W HA -0.209 4.451 4.660 -0.000 0.000 0.309 69 W C 2.529 178.756 176.519 -0.488 0.000 1.206 69 W CA 1.486 58.553 57.345 -0.464 0.000 1.284 69 W CB -1.186 27.960 29.460 -0.523 0.000 1.145 69 W HN 0.227 nan 8.180 nan 0.000 0.502 70 Y N 1.101 121.157 120.300 -0.407 0.000 2.069 70 Y HA -0.395 4.155 4.550 0.000 0.000 0.278 70 Y C 2.740 178.414 175.900 -0.376 0.000 1.175 70 Y CA 2.424 60.234 58.100 -0.484 0.000 1.134 70 Y CB -1.172 36.856 38.460 -0.719 0.000 0.965 70 Y HN -0.101 nan 8.280 nan 0.000 0.498 71 S N -0.351 115.096 115.700 -0.421 0.000 2.356 71 S HA -0.195 4.275 4.470 0.000 0.000 0.223 71 S C 2.021 176.332 174.600 -0.481 0.000 1.032 71 S CA 1.507 59.440 58.200 -0.445 0.000 1.005 71 S CB -0.859 62.206 63.200 -0.225 0.000 0.867 71 S HN 0.479 nan 8.310 nan 0.000 0.449 72 L N 1.154 122.062 121.223 -0.526 0.000 2.141 72 L HA 0.179 4.519 4.340 0.000 0.000 0.209 72 L C 2.237 178.927 176.870 -0.300 0.000 1.094 72 L CA 1.725 56.292 54.840 -0.455 0.000 0.763 72 L CB -0.610 41.032 42.059 -0.696 0.000 0.908 72 L HN 0.405 nan 8.230 nan 0.000 0.437 73 M N -1.085 118.343 119.600 -0.288 0.000 2.236 73 M HA -0.155 4.325 4.480 0.000 0.000 0.266 73 M C 2.239 178.352 176.300 -0.312 0.000 1.070 73 M CA 1.326 56.502 55.300 -0.206 0.000 1.137 73 M CB -0.295 32.222 32.600 -0.138 0.000 1.378 73 M HN 0.197 nan 8.290 nan 0.000 0.426 74 K N 0.951 121.034 120.400 -0.527 0.000 2.026 74 K HA -0.231 4.089 4.320 0.000 0.000 0.208 74 K C 1.879 178.172 176.600 -0.511 0.000 1.048 74 K CA 1.682 57.570 56.287 -0.665 0.000 0.929 74 K CB -0.102 31.849 32.500 -0.917 0.000 0.713 74 K HN 0.312 nan 8.250 nan 0.000 0.439 75 E N -0.294 119.675 120.200 -0.386 0.000 2.058 75 E HA -0.174 4.176 4.350 0.000 0.000 0.194 75 E C 1.616 178.103 176.600 -0.188 0.000 0.997 75 E CA 1.872 58.114 56.400 -0.262 0.000 0.801 75 E CB -0.009 29.566 29.700 -0.208 0.000 0.746 75 E HN 0.332 nan 8.360 nan 0.000 0.450 76 T N 1.648 116.105 114.554 -0.163 0.000 2.788 76 T HA -0.167 4.183 4.350 0.000 0.000 0.268 76 T C 1.739 176.392 174.700 -0.078 0.000 1.044 76 T CA 1.083 63.125 62.100 -0.096 0.000 1.139 76 T CB -0.244 68.579 68.868 -0.074 0.000 0.867 76 T HN 0.111 nan 8.240 nan 0.000 0.454 77 L N 1.460 122.620 121.223 -0.104 0.000 2.056 77 L HA -0.002 4.338 4.340 0.000 0.000 0.207 77 L C 2.238 179.105 176.870 -0.005 0.000 1.078 77 L CA 1.714 56.536 54.840 -0.030 0.000 0.749 77 L CB -0.785 41.280 42.059 0.009 0.000 0.901 77 L HN 0.260 nan 8.230 nan 0.000 0.433 78 E N -0.666 119.481 120.200 -0.087 0.000 2.051 78 E HA -0.215 4.135 4.350 0.000 0.000 0.192 78 E C 1.978 178.572 176.600 -0.010 0.000 0.991 78 E CA 1.354 57.734 56.400 -0.033 0.000 0.799 78 E CB -0.097 29.533 29.700 -0.117 0.000 0.748 78 E HN 0.519 nan 8.360 nan 0.000 0.449 79 E N 0.732 120.912 120.200 -0.035 0.000 2.077 79 E HA -0.174 4.176 4.350 0.000 0.000 0.193 79 E C 2.218 178.817 176.600 -0.002 0.000 0.989 79 E CA 0.793 57.181 56.400 -0.019 0.000 0.800 79 E CB -0.285 29.398 29.700 -0.027 0.000 0.746 79 E HN 0.370 nan 8.360 nan 0.000 0.452 80 I N 1.800 122.372 120.570 0.003 0.000 2.335 80 I HA -0.253 3.917 4.170 0.000 0.000 0.251 80 I C 1.609 177.741 176.117 0.024 0.000 1.129 80 I CA 0.863 62.173 61.300 0.016 0.000 1.402 80 I CB -0.273 37.740 38.000 0.022 0.000 1.069 80 I HN 0.021 nan 8.210 nan 0.000 0.424 81 N N 0.762 119.483 118.700 0.034 0.000 2.515 81 N HA -0.063 4.677 4.740 0.000 0.000 0.185 81 N C 1.525 177.053 175.510 0.029 0.000 1.109 81 N CA 0.598 53.673 53.050 0.041 0.000 0.903 81 N CB 0.037 38.565 38.487 0.067 0.000 0.969 81 N HN 0.412 nan 8.380 nan 0.000 0.450 82 K N 0.533 120.945 120.400 0.021 0.000 2.025 82 K HA -0.041 4.279 4.320 0.000 0.000 0.207 82 K C 0.650 177.256 176.600 0.009 0.000 1.049 82 K CA 0.489 56.784 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 2.342 121.046 118.700 0.006 0.000 2.402 83 N HA -0.081 4.659 4.740 0.000 0.000 0.259 83 N C 0.051 175.565 175.510 0.007 0.000 1.167 83 N CA 0.354 53.406 53.050 0.003 0.000 0.949 83 N CB 0.647 39.133 38.487 -0.002 0.000 1.212 83 N HN 0.069 nan 8.380 nan 0.000 0.493 84 D N 1.656 122.060 120.400 0.007 0.000 2.393 84 D HA -0.137 4.503 4.640 0.000 0.000 0.220 84 D C 0.677 176.982 176.300 0.008 0.000 0.974 84 D CA 0.766 54.772 54.000 0.009 0.000 0.931 84 D CB 0.335 41.139 40.800 0.007 0.000 0.889 84 D HN 0.628 nan 8.370 nan 0.000 0.512 85 S N -1.948 113.755 115.700 0.005 0.000 2.575 85 S HA 0.060 4.530 4.470 0.000 0.000 0.215 85 S C 1.334 175.937 174.600 0.005 0.000 0.966 85 S CA 0.042 58.244 58.200 0.003 0.000 0.911 85 S CB 0.682 63.881 63.200 -0.002 0.000 0.780 85 S HN 0.028 nan 8.310 nan 0.000 0.514 86 T N 0.511 115.071 114.554 0.009 0.000 2.964 86 T HA 0.289 4.639 4.350 0.000 0.000 0.250 86 T C 0.305 175.018 174.700 0.022 0.000 0.982 86 T CA -0.497 61.612 62.100 0.014 0.000 0.959 86 T CB -0.018 68.859 68.868 0.015 0.000 1.141 86 T HN 0.434 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 -0.090 4.230 4.320 0.000 0.000 0.261 87 K C -0.956 175.663 176.600 0.032 0.000 1.053 87 K CA 0.859 57.163 56.287 0.029 0.000 1.159 87 K CB 0.003 32.517 32.500 0.023 0.000 0.786 87 K HN 0.155 nan 8.250 nan 0.000 0.485 88 T N 3.343 117.922 114.554 0.042 0.000 2.896 88 T HA 0.172 4.522 4.350 0.000 0.000 0.297 88 T C 0.867 175.598 174.700 0.052 0.000 1.108 88 T CA -0.788 61.339 62.100 0.046 0.000 1.004 88 T CB 1.843 70.742 68.868 0.053 0.000 1.159 88 T HN 0.587 nan 8.240 nan 0.000 0.499 89 T N 1.604 116.186 114.554 0.048 0.000 2.812 89 T HA 0.064 4.414 4.350 0.000 0.000 0.264 89 T C 1.058 175.798 174.700 0.068 0.000 1.042 89 T CA 1.010 63.136 62.100 0.044 0.000 1.140 89 T CB -0.067 68.826 68.868 0.041 0.000 0.870 89 T HN 0.781 nan 8.240 nan 0.000 0.445 90 S N -0.436 115.314 115.700 0.082 0.000 2.671 90 S HA 0.740 5.210 4.470 0.000 0.000 0.277 90 S C -1.794 172.864 174.600 0.097 0.000 1.165 90 S CA -1.099 57.163 58.200 0.105 0.000 0.822 90 S CB 2.052 65.319 63.200 0.112 0.000 1.150 90 S HN 0.113 nan 8.310 nan 0.000 0.479 91 L N 0.775 122.059 121.223 0.101 0.000 2.431 91 L HA 0.839 5.179 4.340 0.000 0.000 0.266 91 L C -1.118 175.810 176.870 0.097 0.000 0.978 91 L CA 0.070 54.959 54.840 0.081 0.000 0.822 91 L CB 2.188 44.275 42.059 0.046 0.000 1.310 91 L HN 0.923 nan 8.230 nan 0.000 0.409 92 S N 3.868 119.627 115.700 0.099 0.000 2.536 92 S HA 0.699 5.169 4.470 0.000 0.000 0.287 92 S C -1.453 173.191 174.600 0.074 0.000 1.101 92 S CA -0.432 57.836 58.200 0.114 0.000 0.950 92 S CB 1.848 65.127 63.200 0.133 0.000 1.056 92 S HN 0.566 nan 8.310 nan 0.000 0.481 93 L N 4.529 125.797 121.223 0.074 0.000 2.295 93 L HA 0.572 4.912 4.340 0.000 0.000 0.281 93 L C -1.406 175.487 176.870 0.039 0.000 1.018 93 L CA -0.348 54.485 54.840 -0.013 0.000 0.841 93 L CB 0.288 42.216 42.059 -0.218 0.000 1.218 93 L HN 0.484 nan 8.230 nan 0.000 0.424 94 I N 4.295 124.778 120.570 -0.145 0.000 2.312 94 I HA 0.473 4.643 4.170 0.000 0.000 0.290 94 I C 0.318 176.415 176.117 -0.033 0.000 1.008 94 I CA -0.124 61.066 61.300 -0.184 0.000 1.226 94 I CB 0.942 38.544 38.000 -0.664 0.000 1.371 94 I HN 0.585 nan 8.210 nan 0.000 0.468 95 T N 3.763 118.457 114.554 0.233 0.000 2.923 95 T HA 0.858 5.208 4.350 0.000 0.000 0.311 95 T C -0.399 174.312 174.700 0.017 0.000 1.183 95 T CA -0.195 62.012 62.100 0.178 0.000 1.020 95 T CB 1.949 70.948 68.868 0.219 0.000 1.165 95 T HN 1.030 nan 8.240 nan 0.000 0.482 96 G N 0.791 109.176 108.800 -0.691 0.000 2.317 96 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 96 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 96 G C -0.752 173.565 174.900 -0.972 0.000 1.287 96 G CA 0.072 44.783 45.100 -0.647 0.000 0.850 96 G HN 1.644 nan 8.290 nan 0.000 0.515 97 C N -1.866 117.186 119.300 -0.414 0.000 3.340 97 C HA 1.049 5.509 4.460 0.000 0.000 0.333 97 C C -1.268 173.800 174.990 0.130 0.000 1.464 97 C CA -0.844 58.052 59.018 -0.203 0.000 1.337 97 C CB 0.873 28.419 27.740 -0.324 0.000 1.740 97 C HN 2.140 nan 8.230 nan 0.000 0.450 98 Y N -1.828 118.486 120.300 0.023 0.000 2.592 98 Y HA 0.775 5.325 4.550 0.000 0.000 0.334 98 Y C -0.986 174.944 175.900 0.049 0.000 1.136 98 Y CA -0.896 57.224 58.100 0.035 0.000 1.042 98 Y CB 1.126 39.624 38.460 0.062 0.000 1.325 98 Y HN 0.811 nan 8.280 nan 0.000 0.457 99 E N 1.718 122.015 120.200 0.161 0.000 3.132 99 E HA 0.262 4.612 4.350 0.000 0.000 0.241 99 E C -1.303 175.365 176.600 0.112 0.000 1.196 99 E CA -0.559 55.906 56.400 0.107 0.000 0.869 99 E CB 1.269 30.983 29.700 0.023 0.000 1.387 99 E HN 0.718 nan 8.360 nan 0.000 0.393 100 T N 1.725 116.401 114.554 0.203 0.000 2.891 100 T HA 0.393 4.743 4.350 0.000 0.000 0.315 100 T C 0.743 175.483 174.700 0.068 0.000 1.054 100 T CA 0.320 62.449 62.100 0.049 0.000 0.958 100 T CB 0.915 69.783 68.868 -0.001 0.000 1.008 100 T HN 0.718 nan 8.240 nan 0.000 0.521 101 G N 3.059 111.868 108.800 0.016 0.000 2.591 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.298 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.298 101 G C 0.875 175.869 174.900 0.158 0.000 1.195 101 G CA 0.295 45.449 45.100 0.089 0.000 0.989 101 G HN 0.597 nan 8.290 nan 0.000 0.551 102 L N 0.843 122.230 121.223 0.273 0.000 2.179 102 L HA 0.226 4.566 4.340 0.000 0.000 0.208 102 L C 1.615 178.651 176.870 0.277 0.000 1.096 102 L CA 0.228 55.235 54.840 0.279 0.000 0.779 102 L CB -0.507 41.786 42.059 0.389 0.000 0.922 102 L HN 0.310 nan 8.230 nan 0.000 0.443 103 L N 0.564 121.864 121.223 0.129 0.000 2.467 103 L HA 0.182 4.522 4.340 0.000 0.000 0.270 103 L C -0.540 176.491 176.870 0.269 0.000 1.205 103 L CA 0.044 54.915 54.840 0.051 0.000 0.828 103 L CB 0.289 42.233 42.059 -0.191 0.000 1.101 103 L HN -0.011 nan 8.230 nan 0.000 0.479 104 F N -0.368 119.536 119.950 -0.076 0.000 2.672 104 F HA 0.835 5.362 4.527 0.000 0.000 0.311 104 F C -0.388 175.018 175.800 -0.657 0.000 1.113 104 F CA -0.556 57.186 58.000 -0.430 0.000 0.996 104 F CB 1.342 40.183 39.000 -0.265 0.000 1.286 104 F HN 0.590 nan 8.300 nan 0.000 0.441 105 G N 0.688 108.753 108.800 -1.225 0.000 2.430 105 G HA2 0.649 4.609 3.960 0.000 0.000 0.300 105 G HA3 0.649 4.609 3.960 0.000 0.000 0.300 105 G C -1.932 172.658 174.900 -0.517 0.000 1.330 105 G CA -0.398 44.271 45.100 -0.718 0.000 0.813 105 G HN 1.522 nan 8.290 nan 0.000 0.487 106 S N -1.388 114.229 115.700 -0.139 0.000 2.627 106 S HA 0.915 5.385 4.470 0.000 0.000 0.283 106 S C -1.096 173.562 174.600 0.096 0.000 1.127 106 S CA -0.706 57.415 58.200 -0.131 0.000 0.863 106 S CB 2.002 65.061 63.200 -0.234 0.000 1.121 106 S HN 2.031 nan 8.310 nan 0.000 0.479 107 Y N -2.251 118.142 120.300 0.155 0.000 2.638 107 Y HA 0.896 5.446 4.550 0.000 0.000 0.335 107 Y C -0.423 175.611 175.900 0.222 0.000 1.155 107 Y CA -0.928 57.313 58.100 0.236 0.000 1.046 107 Y CB 1.092 39.759 38.460 0.345 0.000 1.303 107 Y HN 1.181 nan 8.280 nan 0.000 0.460 108 G N 1.549 110.626 108.800 0.462 0.000 2.152 108 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 108 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 108 G C -2.179 172.968 174.900 0.411 0.000 1.307 108 G CA -0.677 44.611 45.100 0.314 0.000 1.289 108 G HN 1.072 nan 8.290 nan 0.000 0.612 109 Y N -0.300 120.199 120.300 0.332 0.000 2.644 109 Y HA 0.828 5.378 4.550 0.000 0.000 0.338 109 Y C -1.237 174.811 175.900 0.247 0.000 1.119 109 Y CA -1.886 56.396 58.100 0.303 0.000 1.060 109 Y CB 1.632 40.231 38.460 0.233 0.000 1.294 109 Y HN 0.290 nan 8.280 nan 0.000 0.472 110 V N 2.475 122.616 119.914 0.378 0.000 2.409 110 V HA 0.393 4.513 4.120 0.000 0.000 0.291 110 V C -0.606 175.626 176.094 0.231 0.000 1.020 110 V CA -0.675 61.730 62.300 0.174 0.000 0.848 110 V CB 1.071 32.874 31.823 -0.034 0.000 0.990 110 V HN 0.872 nan 8.190 nan 0.000 0.430 111 E N 2.850 123.197 120.200 0.244 0.000 2.263 111 E HA 0.760 5.110 4.350 0.000 0.000 0.264 111 E C -0.909 175.777 176.600 0.144 0.000 0.923 111 E CA -0.771 55.769 56.400 0.234 0.000 0.802 111 E CB 2.357 32.276 29.700 0.365 0.000 1.228 111 E HN 0.399 nan 8.360 nan 0.000 0.417 112 T N -0.080 114.546 114.554 0.120 0.000 2.940 112 T HA 0.455 4.805 4.350 0.000 0.000 0.288 112 T C 0.868 175.625 174.700 0.095 0.000 1.045 112 T CA 0.015 62.170 62.100 0.092 0.000 1.018 112 T CB 1.481 70.389 68.868 0.067 0.000 1.151 112 T HN 0.627 nan 8.240 nan 0.000 0.529 113 A N 1.355 124.223 122.820 0.081 0.000 2.070 113 A HA -0.076 4.244 4.320 0.000 0.000 0.220 113 A C 1.809 179.431 177.584 0.065 0.000 1.159 113 A CA 1.337 53.418 52.037 0.074 0.000 0.656 113 A CB -0.396 18.642 19.000 0.063 0.000 0.800 113 A HN 0.728 nan 8.150 nan 0.000 0.453 114 N N -0.424 118.312 118.700 0.060 0.000 2.412 114 N HA 0.255 4.995 4.740 0.000 0.000 0.184 114 N C 0.829 176.372 175.510 0.055 0.000 1.101 114 N CA 1.095 54.174 53.050 0.049 0.000 0.881 114 N CB 0.446 38.955 38.487 0.037 0.000 0.969 114 N HN 0.615 nan 8.380 nan 0.000 0.459 115 G N 1.027 109.873 108.800 0.076 0.000 2.347 115 G HA2 -0.072 3.888 3.960 0.000 0.000 0.477 115 G HA3 -0.072 3.888 3.960 0.000 0.000 0.477 115 G C -3.123 171.825 174.900 0.080 0.000 1.349 115 G CA -1.107 44.046 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 0.323 177.606 177.300 -0.028 0.000 1.175 116 P CA 0.149 63.219 63.100 -0.050 0.000 0.761 116 P CB 1.438 32.855 31.700 -0.471 0.000 0.794 117 L N 3.849 125.083 121.223 0.019 0.000 2.783 117 L HA 0.557 4.898 4.340 0.000 0.000 0.174 117 L C 0.439 177.291 176.870 -0.031 0.000 1.235 117 L CA 1.073 55.921 54.840 0.015 0.000 0.862 117 L CB -0.609 41.456 42.059 0.010 0.000 1.249 117 L HN 0.504 nan 8.230 nan 0.000 0.518 118 A N -0.173 122.579 122.820 -0.112 0.000 2.449 118 A HA 0.698 5.018 4.320 0.000 0.000 0.302 118 A C -0.955 176.730 177.584 0.168 0.000 1.048 118 A CA -0.560 51.361 52.037 -0.194 0.000 0.708 118 A CB 1.248 19.672 19.000 -0.959 0.000 1.274 118 A HN 0.230 nan 8.150 nan 0.000 0.410 119 R N 1.385 121.998 120.500 0.188 0.000 2.514 119 R HA 0.490 4.830 4.340 0.000 0.000 0.301 119 R C -1.755 174.569 176.300 0.040 0.000 0.962 119 R CA -0.457 55.751 56.100 0.180 0.000 0.882 119 R CB 0.979 31.261 30.300 -0.030 0.000 1.143 119 R HN 0.774 nan 8.270 nan 0.000 0.452 120 Y N 4.370 124.565 120.300 -0.175 0.000 2.350 120 Y HA 0.226 4.776 4.550 0.000 0.000 0.340 120 Y C -0.758 174.948 175.900 -0.323 0.000 1.006 120 Y CA -0.234 57.558 58.100 -0.512 0.000 1.166 120 Y CB 0.544 38.615 38.460 -0.647 0.000 1.168 120 Y HN 0.546 nan 8.280 nan 0.000 0.502 121 H N 5.051 123.745 119.070 -0.628 0.000 2.556 121 H HA 0.131 4.687 4.556 0.000 0.000 0.310 121 H C 1.062 176.081 175.328 -0.515 0.000 1.057 121 H CA -0.045 55.779 56.048 -0.374 0.000 1.264 121 H CB 1.831 31.483 29.762 -0.183 0.000 1.404 121 H HN 0.813 nan 8.280 nan 0.000 0.462 122 T N 2.818 117.347 114.554 -0.042 0.000 2.759 122 T HA -0.147 4.203 4.350 0.000 0.000 0.269 122 T C 2.063 176.788 174.700 0.041 0.000 1.042 122 T CA 1.655 63.805 62.100 0.084 0.000 1.140 122 T CB -0.045 68.985 68.868 0.271 0.000 0.864 122 T HN 0.820 nan 8.240 nan 0.000 0.455 123 G N 1.408 110.232 108.800 0.040 0.000 2.464 123 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 123 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 123 G C 1.243 176.137 174.900 -0.010 0.000 1.218 123 G CA 0.823 45.934 45.100 0.020 0.000 0.794 123 G HN 0.442 nan 8.290 nan 0.000 0.542 124 D N 0.824 121.209 120.400 -0.025 0.000 2.310 124 D HA -0.026 4.614 4.640 0.000 0.000 0.212 124 D C 0.469 176.769 176.300 0.001 0.000 0.965 124 D CA 0.597 54.593 54.000 -0.007 0.000 0.879 124 D CB -0.014 40.792 40.800 0.010 0.000 0.921 124 D HN 0.320 nan 8.370 nan 0.000 0.510 125 K N 0.410 120.755 120.400 -0.092 0.000 3.244 125 K HA -0.230 4.090 4.320 0.000 0.000 0.270 125 K C 0.067 176.764 176.600 0.163 0.000 1.016 125 K CA 0.498 56.769 56.287 -0.027 0.000 0.754 125 K CB -1.188 31.379 32.500 0.112 0.000 1.326 125 K HN 0.456 nan 8.250 nan 0.000 0.465 126 R N -1.617 118.838 120.500 -0.075 0.000 2.741 126 R HA 0.449 4.789 4.340 0.000 0.000 0.276 126 R C -1.275 175.044 176.300 0.032 0.000 1.028 126 R CA -1.115 55.142 56.100 0.262 0.000 0.865 126 R CB 0.621 31.067 30.300 0.242 0.000 1.268 126 R HN -0.098 nan 8.270 nan 0.000 0.475 127 F N 0.475 120.619 119.950 0.323 0.000 2.371 127 F HA 0.506 5.033 4.527 0.000 0.000 0.329 127 F C 0.280 176.202 175.800 0.202 0.000 1.107 127 F CA 0.279 58.379 58.000 0.166 0.000 1.137 127 F CB 2.233 41.207 39.000 -0.044 0.000 1.214 127 F HN 0.417 nan 8.300 nan 0.000 0.536 128 T N 1.243 115.997 114.554 0.333 0.000 2.916 128 T HA 0.316 4.666 4.350 0.000 0.000 0.298 128 T C -1.064 173.848 174.700 0.353 0.000 1.031 128 T CA -1.351 60.996 62.100 0.411 0.000 0.993 128 T CB 1.594 70.703 68.868 0.401 0.000 1.045 128 T HN 0.446 nan 8.240 nan 0.000 0.454 129 K N 2.272 122.976 120.400 0.507 0.000 2.527 129 K HA 0.145 4.465 4.320 0.000 0.000 0.278 129 K C 0.543 177.253 176.600 0.184 0.000 0.981 129 K CA 0.313 56.841 56.287 0.402 0.000 1.009 129 K CB 0.409 33.087 32.500 0.296 0.000 0.895 129 K HN 0.553 nan 8.250 nan 0.000 0.493 130 M N 1.002 120.658 119.600 0.093 0.000 2.337 130 M HA 0.053 4.533 4.480 0.000 0.000 0.256 130 M C -0.375 175.908 176.300 -0.027 0.000 1.075 130 M CA 0.180 55.468 55.300 -0.019 0.000 1.024 130 M CB 0.776 33.289 32.600 -0.146 0.000 1.429 130 M HN 0.768 nan 8.290 nan 0.000 0.497 131 T N -1.199 113.368 114.554 0.023 0.000 2.896 131 T HA 0.250 4.600 4.350 0.000 0.000 0.297 131 T C 0.736 175.462 174.700 0.044 0.000 1.108 131 T CA -0.708 61.414 62.100 0.037 0.000 1.004 131 T CB 1.368 70.209 68.868 -0.045 0.000 1.159 131 T HN 0.274 nan 8.240 nan 0.000 0.499 132 H N 1.119 120.195 119.070 0.011 0.000 2.387 132 H HA -0.015 4.541 4.556 0.000 0.000 0.299 132 H C 1.667 177.004 175.328 0.015 0.000 1.099 132 H CA 1.272 57.329 56.048 0.014 0.000 1.315 132 H CB -0.158 29.606 29.762 0.003 0.000 1.380 132 H HN 0.310 nan 8.280 nan 0.000 0.513 133 K N 1.311 121.280 120.400 -0.719 0.000 2.173 133 K HA -0.040 4.280 4.320 0.000 0.000 0.207 133 K C 0.959 177.458 176.600 -0.169 0.000 1.046 133 K CA 1.177 57.193 56.287 -0.451 0.000 0.929 133 K CB -0.539 31.709 32.500 -0.420 0.000 0.720 133 K HN 0.803 nan 8.250 nan 0.000 0.453 134 G N -1.166 107.585 108.800 -0.082 0.000 2.728 134 G HA2 -0.119 3.841 3.960 0.000 0.000 0.294 134 G HA3 -0.119 3.841 3.960 0.000 0.000 0.294 134 G C -0.634 174.304 174.900 0.064 0.000 1.342 134 G CA -0.337 44.747 45.100 -0.028 0.000 0.866 134 G HN 0.472 nan 8.290 nan 0.000 0.534 135 F N -1.347 118.584 119.950 -0.031 0.000 2.591 135 F HA 0.792 5.319 4.527 0.000 0.000 0.309 135 F C -2.277 173.501 175.800 -0.037 0.000 1.098 135 F CA -2.331 55.648 58.000 -0.035 0.000 0.937 135 F CB 1.442 40.425 39.000 -0.028 0.000 1.250 135 F HN 0.541 nan 8.300 nan 0.000 0.447 136 P HA 0.123 nan 4.420 nan 0.000 0.271 136 P C -1.107 176.241 177.300 0.081 0.000 1.233 136 P CA -0.244 62.863 63.100 0.011 0.000 0.764 136 P CB 1.097 32.816 31.700 0.032 0.000 0.825 137 K N 2.704 123.077 120.400 -0.043 0.000 2.121 137 K HA 0.266 4.586 4.320 0.000 0.000 0.235 137 K C 0.424 177.033 176.600 0.015 0.000 1.200 137 K CA -0.297 56.000 56.287 0.017 0.000 1.115 137 K CB -0.087 32.366 32.500 -0.078 0.000 1.474 137 K HN 0.392 nan 8.250 nan 0.000 0.295 138 V N -2.092 117.847 119.914 0.041 0.000 3.160 138 V HA 0.807 4.927 4.120 0.000 0.000 0.310 138 V C 0.704 176.805 176.094 0.012 0.000 1.181 138 V CA -0.231 62.075 62.300 0.011 0.000 1.047 138 V CB 1.217 33.041 31.823 0.001 0.000 1.068 138 V HN 0.696 nan 8.190 nan 0.000 0.441 139 G N 2.176 110.975 108.800 -0.002 0.000 2.652 139 G HA2 -0.373 3.587 3.960 0.000 0.000 0.318 139 G HA3 -0.373 3.587 3.960 0.000 0.000 0.318 139 G C 0.867 175.802 174.900 0.058 0.000 1.295 139 G CA 1.869 46.968 45.100 -0.002 0.000 0.999 139 G HN 2.278 nan 8.290 nan 0.000 0.548 140 M N -0.084 119.561 119.600 0.075 0.000 2.686 140 M HA 0.414 4.894 4.480 0.000 0.000 0.246 140 M C 1.844 178.314 176.300 0.284 0.000 1.096 140 M CA 1.497 56.934 55.300 0.229 0.000 1.076 140 M CB -0.193 32.552 32.600 0.242 0.000 1.504 140 M HN 0.296 nan 8.290 nan 0.000 0.524 141 L N 0.411 121.672 121.223 0.064 0.000 2.592 141 L HA 0.247 4.588 4.340 0.000 0.000 0.227 141 L C -0.021 176.902 176.870 0.088 0.000 1.127 141 L CA -0.119 54.693 54.840 -0.048 0.000 0.884 141 L CB -0.140 41.843 42.059 -0.127 0.000 1.065 141 L HN 0.281 nan 8.230 nan 0.000 0.457 142 T N -1.707 112.831 114.554 -0.027 0.000 2.907 142 T HA 0.234 4.584 4.350 0.000 0.000 0.292 142 T C 1.031 175.384 174.700 -0.579 0.000 1.043 142 T CA -0.556 61.408 62.100 -0.226 0.000 1.003 142 T CB 2.885 71.688 68.868 -0.108 0.000 1.084 142 T HN -0.341 nan 8.240 nan 0.000 0.483 143 V N 1.806 121.229 119.914 -0.817 0.000 2.759 143 V HA -0.105 4.015 4.120 0.000 0.000 0.256 143 V C 2.393 178.274 176.094 -0.355 0.000 1.080 143 V CA 1.165 62.839 62.300 -1.044 0.000 1.101 143 V CB -0.650 30.763 31.823 -0.682 0.000 0.698 143 V HN 0.737 nan 8.190 nan 0.000 0.477 144 K N 0.364 120.636 120.400 -0.213 0.000 2.152 144 K HA -0.096 4.224 4.320 0.000 0.000 0.206 144 K C 1.146 177.738 176.600 -0.015 0.000 1.048 144 K CA 0.314 56.553 56.287 -0.081 0.000 0.933 144 K CB -0.614 31.846 32.500 -0.066 0.000 0.721 144 K HN 0.485 nan 8.250 nan 0.000 0.447 145 N N 1.682 120.388 118.700 0.011 0.000 2.458 145 N HA -0.090 4.650 4.740 0.000 0.000 0.258 145 N C 0.990 176.584 175.510 0.139 0.000 1.219 145 N CA 0.531 53.633 53.050 0.086 0.000 0.902 145 N CB 1.209 39.781 38.487 0.142 0.000 1.076 145 N HN 0.052 nan 8.380 nan 0.000 0.455 146 T N 3.178 117.788 114.554 0.094 0.000 2.849 146 T HA -0.061 4.289 4.350 0.000 0.000 0.270 146 T C 1.601 176.373 174.700 0.119 0.000 1.066 146 T CA 1.094 63.248 62.100 0.090 0.000 1.130 146 T CB -0.062 68.837 68.868 0.050 0.000 0.864 146 T HN 0.549 nan 8.240 nan 0.000 0.481 147 L N -0.182 121.127 121.223 0.144 0.000 2.628 147 L HA 0.270 4.610 4.340 0.000 0.000 0.229 147 L C 2.029 179.026 176.870 0.211 0.000 1.137 147 L CA -0.369 54.565 54.840 0.157 0.000 0.909 147 L CB -0.356 41.794 42.059 0.152 0.000 1.137 147 L HN 0.475 nan 8.230 nan 0.000 0.470 148 W N 1.917 123.254 121.300 0.062 0.000 2.305 148 W HA -0.281 4.379 4.660 0.000 0.000 0.308 148 W C 1.833 178.377 176.519 0.041 0.000 1.226 148 W CA 1.302 58.700 57.345 0.088 0.000 1.253 148 W CB 0.150 29.669 29.460 0.098 0.000 1.146 148 W HN 0.119 nan 8.180 nan 0.000 0.507 149 K N 0.382 120.767 120.400 -0.025 0.000 2.103 149 K HA -0.184 4.136 4.320 0.000 0.000 0.207 149 K C 1.362 177.743 176.600 -0.364 0.000 1.048 149 K CA 1.741 57.908 56.287 -0.201 0.000 0.930 149 K CB -1.027 31.419 32.500 -0.090 0.000 0.716 149 K HN 0.292 nan 8.250 nan 0.000 0.444 150 D N 0.366 120.552 120.400 -0.357 0.000 2.149 150 D HA -0.074 4.566 4.640 0.000 0.000 0.201 150 D C 2.048 177.936 176.300 -0.687 0.000 0.972 150 D CA 0.595 54.171 54.000 -0.706 0.000 0.835 150 D CB 0.049 40.425 40.800 -0.705 0.000 0.966 150 D HN -0.105 nan 8.370 nan 0.000 0.476 151 V N 1.540 121.251 119.914 -0.339 0.000 2.261 151 V HA -0.259 3.861 4.120 0.000 0.000 0.246 151 V C 2.436 178.275 176.094 -0.425 0.000 1.047 151 V CA 1.589 63.772 62.300 -0.195 0.000 1.015 151 V CB -0.382 31.377 31.823 -0.106 0.000 0.642 151 V HN 0.135 nan 8.190 nan 0.000 0.446 152 K N 0.001 119.975 120.400 -0.710 0.000 2.044 152 K HA -0.228 4.092 4.320 0.000 0.000 0.210 152 K C 2.281 178.680 176.600 -0.335 0.000 1.049 152 K CA 1.745 57.693 56.287 -0.564 0.000 0.927 152 K CB -0.453 31.739 32.500 -0.514 0.000 0.713 152 K HN 0.501 nan 8.250 nan 0.000 0.443 153 A N 0.458 123.053 122.820 -0.376 0.000 1.855 153 A HA -0.139 4.181 4.320 0.000 0.000 0.215 153 A C 1.995 179.507 177.584 -0.120 0.000 1.191 153 A CA 1.171 53.030 52.037 -0.297 0.000 0.613 153 A CB -0.811 17.907 19.000 -0.469 0.000 0.829 153 A HN 0.331 nan 8.150 nan 0.000 0.442 154 Y N -1.414 118.806 120.300 -0.134 0.000 2.153 154 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 154 Y C 2.400 178.407 175.900 0.178 0.000 1.127 154 Y CA 0.869 58.980 58.100 0.017 0.000 1.131 154 Y CB -0.151 38.276 38.460 -0.055 0.000 0.995 154 Y HN 0.375 nan 8.280 nan 0.000 0.505 155 L N 0.048 121.464 121.223 0.322 0.000 2.049 155 L HA 0.101 4.441 4.340 0.000 0.000 0.203 155 L C 2.364 179.203 176.870 -0.052 0.000 1.074 155 L CA 2.094 57.004 54.840 0.116 0.000 0.749 155 L CB -1.231 40.797 42.059 -0.051 0.000 0.907 155 L HN 0.129 nan 8.230 nan 0.000 0.439 156 G N -0.747 107.877 108.800 -0.293 0.000 2.446 156 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 156 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 156 G C 1.494 176.484 174.900 0.150 0.000 1.168 156 G CA 0.665 45.723 45.100 -0.069 0.000 0.771 156 G HN 0.614 nan 8.290 nan 0.000 0.551 157 G N 0.316 109.192 108.800 0.126 0.000 2.446 157 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 157 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 157 G C 1.646 176.709 174.900 0.273 0.000 1.168 157 G CA 0.958 46.176 45.100 0.197 0.000 0.771 157 G HN 0.319 nan 8.290 nan 0.000 0.551 158 F N 1.371 121.397 119.950 0.126 0.000 2.126 158 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 158 F C 2.533 178.360 175.800 0.045 0.000 1.096 158 F CA 2.024 60.085 58.000 0.101 0.000 1.255 158 F CB -0.201 38.874 39.000 0.125 0.000 0.997 158 F HN 0.292 nan 8.300 nan 0.000 0.479 159 E N -1.607 118.656 120.200 0.105 0.000 2.152 159 E HA -0.262 4.088 4.350 0.000 0.000 0.192 159 E C 2.122 178.734 176.600 0.020 0.000 0.983 159 E CA 0.954 57.353 56.400 -0.002 0.000 0.818 159 E CB -0.410 29.375 29.700 0.141 0.000 0.758 159 E HN 0.575 nan 8.360 nan 0.000 0.467 160 Y N -0.280 120.023 120.300 0.006 0.000 2.263 160 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 160 Y C 1.972 177.845 175.900 -0.045 0.000 1.130 160 Y CA 1.894 59.998 58.100 0.006 0.000 1.179 160 Y CB 0.337 38.822 38.460 0.041 0.000 0.998 160 Y HN 0.033 nan 8.280 nan 0.000 0.532 161 M N -3.361 116.186 119.600 -0.088 0.000 1.676 161 M HA 0.160 4.640 4.480 0.000 0.000 0.298 161 M C 1.799 177.982 176.300 -0.196 0.000 0.889 161 M CA 0.881 56.062 55.300 -0.200 0.000 1.064 161 M CB -0.251 32.272 32.600 -0.128 0.000 2.082 161 M HN 0.079 nan 8.290 nan 0.000 0.762 162 G N 0.995 109.741 108.800 -0.090 0.000 2.529 162 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 162 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 162 G C 1.387 176.131 174.900 -0.260 0.000 1.177 162 G CA 1.468 46.545 45.100 -0.039 0.000 0.773 162 G HN 0.580 nan 8.290 nan 0.000 0.573 163 C N 1.160 119.961 119.300 -0.833 0.000 2.413 163 C HA -0.105 4.355 4.460 0.000 0.000 0.277 163 C C 3.583 178.313 174.990 -0.433 0.000 1.228 163 C CA 2.495 60.889 59.018 -1.040 0.000 1.731 163 C CB -1.080 25.728 27.740 -1.553 0.000 2.042 163 C HN 0.598 nan 8.230 nan 0.000 0.468 164 S N 0.387 115.865 115.700 -0.369 0.000 2.419 164 S HA -0.141 4.329 4.470 0.000 0.000 0.235 164 S C 1.676 176.178 174.600 -0.163 0.000 1.019 164 S CA 1.922 59.981 58.200 -0.234 0.000 0.982 164 S CB -0.721 62.346 63.200 -0.222 0.000 0.789 164 S HN 0.708 nan 8.310 nan 0.000 0.490 165 L N 0.712 121.819 121.223 -0.192 0.000 2.127 165 L HA 0.177 4.517 4.340 0.000 0.000 0.203 165 L C 3.173 180.061 176.870 0.031 0.000 1.080 165 L CA 0.863 55.600 54.840 -0.170 0.000 0.768 165 L CB -0.794 40.959 42.059 -0.510 0.000 0.924 165 L HN 0.434 nan 8.230 nan 0.000 0.444 166 A N 0.426 123.320 122.820 0.123 0.000 1.877 166 A HA -0.249 4.072 4.320 0.000 0.000 0.216 166 A C 2.268 180.102 177.584 0.416 0.000 1.186 166 A CA 1.620 53.886 52.037 0.382 0.000 0.620 166 A CB -0.809 18.501 19.000 0.516 0.000 0.822 166 A HN 0.384 nan 8.150 nan 0.000 0.443 167 I N -0.240 120.450 120.570 0.201 0.000 2.300 167 I HA -0.286 3.884 4.170 0.000 0.000 0.252 167 I C 2.013 178.300 176.117 0.284 0.000 1.119 167 I CA 1.343 62.761 61.300 0.198 0.000 1.384 167 I CB -0.037 38.010 38.000 0.078 0.000 1.062 167 I HN 0.366 nan 8.210 nan 0.000 0.426 168 L N -0.043 121.304 121.223 0.207 0.000 2.156 168 L HA -0.181 4.159 4.340 0.000 0.000 0.208 168 L C 2.028 179.018 176.870 0.201 0.000 1.095 168 L CA 0.945 55.887 54.840 0.170 0.000 0.770 168 L CB -0.742 41.374 42.059 0.097 0.000 0.914 168 L HN 0.256 nan 8.230 nan 0.000 0.439 169 D N -0.614 119.948 120.400 0.271 0.000 2.149 169 D HA -0.165 4.475 4.640 0.000 0.000 0.201 169 D C 2.092 178.546 176.300 0.257 0.000 0.972 169 D CA 1.288 55.424 54.000 0.226 0.000 0.835 169 D CB -0.052 40.877 40.800 0.216 0.000 0.966 169 D HN 0.269 nan 8.370 nan 0.000 0.476 170 Y N 1.484 121.904 120.300 0.201 0.000 2.145 170 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 170 Y C 2.696 178.478 175.900 -0.198 0.000 1.145 170 Y CA 1.169 59.338 58.100 0.114 0.000 1.148 170 Y CB -0.588 37.800 38.460 -0.120 0.000 0.981 170 Y HN -0.011 nan 8.280 nan 0.000 0.507 171 Q N 0.710 120.498 119.800 -0.020 0.000 2.077 171 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 171 Q C 2.062 178.086 176.000 0.040 0.000 0.989 171 Q CA 2.097 57.912 55.803 0.020 0.000 0.853 171 Q CB -0.098 28.757 28.738 0.194 0.000 0.907 171 Q HN 0.425 nan 8.270 nan 0.000 0.418 172 K N -0.190 120.257 120.400 0.078 0.000 2.009 172 K HA -0.151 4.169 4.320 0.000 0.000 0.210 172 K C 2.062 178.699 176.600 0.062 0.000 1.049 172 K CA 1.924 58.250 56.287 0.065 0.000 0.929 172 K CB -0.149 32.392 32.500 0.067 0.000 0.714 172 K HN 0.352 nan 8.250 nan 0.000 0.440 173 M N -0.239 119.431 119.600 0.116 0.000 2.557 173 M HA -0.038 4.442 4.480 0.000 0.000 0.259 173 M C 1.954 178.341 176.300 0.146 0.000 1.086 173 M CA 0.718 56.136 55.300 0.196 0.000 1.096 173 M CB 0.149 32.942 32.600 0.321 0.000 1.424 173 M HN 0.171 nan 8.290 nan 0.000 0.488 174 A N -0.006 122.739 122.820 -0.126 0.000 2.044 174 A HA -0.018 4.302 4.320 0.000 0.000 0.213 174 A C 1.964 179.366 177.584 -0.303 0.000 1.169 174 A CA 0.542 52.205 52.037 -0.624 0.000 0.724 174 A CB -0.249 18.273 19.000 -0.796 0.000 0.840 174 A HN 0.363 nan 8.150 nan 0.000 0.463 175 K N -0.452 119.884 120.400 -0.106 0.000 2.054 175 K HA -0.299 4.022 4.320 0.000 0.000 0.227 175 K C 1.746 178.311 176.600 -0.058 0.000 1.019 175 K CA 2.447 58.712 56.287 -0.037 0.000 0.978 175 K CB -0.708 31.791 32.500 -0.002 0.000 0.782 175 K HN 0.420 nan 8.250 nan 0.000 0.454 176 G N -0.450 108.312 108.800 -0.063 0.000 2.603 176 G HA2 -0.077 3.884 3.960 0.000 0.000 0.214 176 G HA3 -0.077 3.884 3.960 0.000 0.000 0.214 176 G C 0.810 175.657 174.900 -0.089 0.000 1.140 176 G CA 0.134 45.201 45.100 -0.055 0.000 0.800 176 G HN 0.293 nan 8.290 nan 0.000 0.533 177 K N 0.358 120.656 120.400 -0.169 0.000 2.504 177 K HA 0.287 4.607 4.320 0.000 0.000 0.199 177 K C 0.292 176.744 176.600 -0.248 0.000 1.028 177 K CA -0.013 56.157 56.287 -0.194 0.000 1.164 177 K CB -0.081 32.306 32.500 -0.188 0.000 0.877 177 K HN 0.587 nan 8.250 nan 0.000 0.508 178 I N -3.710 116.731 120.570 -0.215 0.000 3.264 178 I HA 0.491 4.661 4.170 0.000 0.000 0.315 178 I C -2.849 173.156 176.117 -0.187 0.000 1.154 178 I CA -3.206 58.002 61.300 -0.153 0.000 0.962 178 I CB 1.295 39.237 38.000 -0.097 0.000 1.265 178 I HN -0.290 nan 8.210 nan 0.000 0.463 179 P HA 0.027 nan 4.420 nan 0.000 0.263 179 P C -1.207 175.776 177.300 -0.528 0.000 1.175 179 P CA 0.067 62.792 63.100 -0.624 0.000 0.761 179 P CB 0.272 31.193 31.700 -1.298 0.000 0.794 180 K N 1.617 121.860 120.400 -0.261 0.000 2.219 180 K HA 0.236 4.556 4.320 0.000 0.000 0.258 180 K C -0.373 176.281 176.600 0.091 0.000 1.008 180 K CA -0.616 55.639 56.287 -0.054 0.000 0.928 180 K CB 0.301 32.788 32.500 -0.021 0.000 0.983 180 K HN 0.226 nan 8.250 nan 0.000 0.484 181 D N 0.919 121.442 120.400 0.205 0.000 2.443 181 D HA 0.101 4.741 4.640 0.000 0.000 0.239 181 D C -0.828 175.621 176.300 0.248 0.000 1.136 181 D CA 0.637 54.819 54.000 0.305 0.000 0.879 181 D CB 0.857 41.781 40.800 0.206 0.000 1.195 181 D HN 0.474 nan 8.370 nan 0.000 0.443 182 T N 1.642 116.386 114.554 0.316 0.000 2.937 182 T HA 0.295 4.645 4.350 0.000 0.000 0.297 182 T C -0.513 174.306 174.700 0.198 0.000 0.991 182 T CA -0.736 61.494 62.100 0.217 0.000 0.990 182 T CB 1.173 70.159 68.868 0.195 0.000 0.991 182 T HN 0.151 nan 8.240 nan 0.000 0.440 183 T N 6.665 121.297 114.554 0.130 0.000 2.851 183 T HA 0.364 4.714 4.350 0.000 0.000 0.298 183 T C -1.886 172.838 174.700 0.039 0.000 0.977 183 T CA -0.859 61.291 62.100 0.084 0.000 1.126 183 T CB 0.626 69.539 68.868 0.074 0.000 0.916 183 T HN 0.376 nan 8.240 nan 0.000 0.529 184 P HA 0.337 nan 4.420 nan 0.000 0.279 184 P C -0.749 176.530 177.300 -0.036 0.000 1.276 184 P CA -0.534 62.566 63.100 0.001 0.000 0.801 184 P CB 0.776 32.474 31.700 -0.002 0.000 1.127 185 T N 0.043 114.567 114.554 -0.051 0.000 2.797 185 T HA 0.444 4.794 4.350 0.000 0.000 0.279 185 T C -0.296 174.300 174.700 -0.174 0.000 0.991 185 T CA -0.356 61.695 62.100 -0.082 0.000 0.979 185 T CB 0.800 69.638 68.868 -0.051 0.000 0.943 185 T HN 0.106 nan 8.240 nan 0.000 0.444 186 V N 3.675 123.406 119.914 -0.304 0.000 2.769 186 V HA 0.702 4.822 4.120 0.000 0.000 0.312 186 V C -0.494 175.384 176.094 -0.360 0.000 1.061 186 V CA -0.982 61.006 62.300 -0.521 0.000 0.931 186 V CB 2.090 33.106 31.823 -1.345 0.000 1.010 186 V HN 0.774 nan 8.190 nan 0.000 0.433 187 K N 1.989 122.232 120.400 -0.261 0.000 2.561 187 K HA 0.649 4.969 4.320 0.000 0.000 0.254 187 K C -1.797 174.762 176.600 -0.068 0.000 0.942 187 K CA -0.535 55.682 56.287 -0.118 0.000 0.818 187 K CB 2.639 35.100 32.500 -0.064 0.000 1.306 187 K HN 0.397 nan 8.250 nan 0.000 0.435 188 V N 2.322 122.231 119.914 -0.008 0.000 2.398 188 V HA 0.437 4.557 4.120 0.000 0.000 0.286 188 V C -0.371 175.770 176.094 0.078 0.000 1.026 188 V CA -0.501 61.842 62.300 0.072 0.000 0.868 188 V CB 1.705 33.597 31.823 0.116 0.000 0.982 188 V HN 0.779 nan 8.190 nan 0.000 0.443 189 T N 3.207 117.816 114.554 0.092 0.000 2.855 189 T HA 0.535 4.885 4.350 0.000 0.000 0.281 189 T C 0.558 175.296 174.700 0.064 0.000 1.007 189 T CA -0.278 61.858 62.100 0.061 0.000 1.009 189 T CB 1.686 70.578 68.868 0.040 0.000 0.983 189 T HN 0.871 nan 8.240 nan 0.000 0.455 190 G N 3.029 111.855 108.800 0.044 0.000 4.232 190 G HA2 0.233 4.193 3.960 0.000 0.000 0.304 190 G HA3 0.233 4.193 3.960 0.000 0.000 0.304 190 G C 0.330 175.239 174.900 0.015 0.000 1.295 190 G CA -0.562 44.557 45.100 0.033 0.000 1.398 190 G HN 0.509 nan 8.290 nan 0.000 0.571 191 N N 0.753 119.458 118.700 0.009 0.000 2.294 191 N HA 0.229 4.969 4.740 0.000 0.000 0.275 191 N C -0.189 175.317 175.510 -0.008 0.000 1.291 191 N CA 0.270 53.320 53.050 0.001 0.000 0.933 191 N CB 0.616 39.102 38.487 -0.001 0.000 1.096 191 N HN 0.348 nan 8.380 nan 0.000 0.525 192 E N 0.158 120.351 120.200 -0.012 0.000 2.454 192 E HA 0.151 4.501 4.350 0.000 0.000 0.315 192 E C -0.485 176.103 176.600 -0.019 0.000 0.907 192 E CA -0.141 56.249 56.400 -0.017 0.000 0.797 192 E CB 0.856 30.549 29.700 -0.011 0.000 1.396 192 E HN 0.307 nan 8.360 nan 0.000 0.389 193 L N 3.731 124.938 121.223 -0.027 0.000 2.933 193 L HA -0.022 4.318 4.340 0.000 0.000 0.258 193 L C 0.832 177.688 176.870 -0.024 0.000 1.253 193 L CA 0.738 55.562 54.840 -0.027 0.000 1.096 193 L CB -1.308 40.730 42.059 -0.036 0.000 1.432 193 L HN 0.738 nan 8.230 nan 0.000 0.418 194 E N -0.462 119.726 120.200 -0.019 0.000 4.072 194 E HA -0.408 3.942 4.350 0.000 0.000 0.199 194 E C 1.254 177.843 176.600 -0.018 0.000 1.247 194 E CA 1.939 58.329 56.400 -0.017 0.000 2.229 194 E CB -1.180 28.511 29.700 -0.015 0.000 1.859 194 E HN 0.782 nan 8.360 nan 0.000 0.321 195 D N 2.725 123.112 120.400 -0.021 0.000 2.117 195 D HA -0.069 4.571 4.640 0.000 0.000 0.197 195 D C 1.063 177.348 176.300 -0.024 0.000 0.987 195 D CA 1.939 55.926 54.000 -0.022 0.000 0.829 195 D CB -0.439 40.347 40.800 -0.024 0.000 0.961 195 D HN 0.280 nan 8.370 nan 0.000 0.460 196 G N 0.534 109.316 108.800 -0.030 0.000 2.504 196 G HA2 0.204 4.164 3.960 0.000 0.000 0.288 196 G HA3 0.204 4.164 3.960 0.000 0.000 0.288 196 G C 0.994 175.878 174.900 -0.027 0.000 1.182 196 G CA -0.124 44.956 45.100 -0.033 0.000 0.894 196 G HN 0.257 nan 8.290 nan 0.000 0.521 197 N N 0.601 119.287 118.700 -0.024 0.000 2.030 197 N HA -0.100 4.640 4.740 0.000 0.000 0.194 197 N C 0.909 176.409 175.510 -0.017 0.000 1.074 197 N CA 0.967 54.008 53.050 -0.015 0.000 0.860 197 N CB -0.232 38.251 38.487 -0.007 0.000 1.055 197 N HN 0.509 nan 8.380 nan 0.000 0.429 198 M N -0.621 118.966 119.600 -0.021 0.000 2.602 198 M HA 0.331 4.811 4.480 0.000 0.000 0.312 198 M C -1.419 174.852 176.300 -0.048 0.000 1.181 198 M CA -0.415 54.872 55.300 -0.023 0.000 0.910 198 M CB 2.529 35.125 32.600 -0.005 0.000 1.723 198 M HN 0.117 nan 8.290 nan 0.000 0.459 199 T N 3.619 118.144 114.554 -0.049 0.000 2.881 199 T HA 0.630 4.980 4.350 0.000 0.000 0.290 199 T C -1.469 173.186 174.700 -0.074 0.000 1.000 199 T CA -0.580 61.471 62.100 -0.082 0.000 0.978 199 T CB 1.039 69.866 68.868 -0.068 0.000 0.997 199 T HN 0.616 nan 8.240 nan 0.000 0.443 200 L N 3.754 124.888 121.223 -0.147 0.000 2.317 200 L HA 0.626 4.966 4.340 0.000 0.000 0.281 200 L C 0.041 176.872 176.870 -0.065 0.000 1.024 200 L CA -0.660 54.118 54.840 -0.103 0.000 0.810 200 L CB 1.754 43.698 42.059 -0.193 0.000 1.240 200 L HN 0.607 nan 8.230 nan 0.000 0.427 201 E N 2.810 123.081 120.200 0.118 0.000 2.220 201 E HA 0.226 4.577 4.350 0.000 0.000 0.256 201 E C -1.678 175.087 176.600 0.275 0.000 0.881 201 E CA -0.574 55.933 56.400 0.178 0.000 0.766 201 E CB 1.837 31.591 29.700 0.090 0.000 1.187 201 E HN 0.601 nan 8.360 nan 0.000 0.419 202 c N 4.401 123.245 118.600 0.407 0.000 2.285 202 c HA 0.590 5.160 4.570 0.000 0.000 0.335 202 c C 0.098 174.248 174.090 0.100 0.000 1.267 202 c CA -0.069 56.390 56.329 0.217 0.000 1.762 202 c CB -0.243 42.348 42.510 0.136 0.000 2.365 202 c HN 0.727 nan 8.230 nan 0.000 0.527 203 T N 4.318 118.875 114.554 0.004 0.000 2.812 203 T HA 0.645 4.995 4.350 0.000 0.000 0.282 203 T C -0.953 173.703 174.700 -0.073 0.000 0.990 203 T CA -0.512 61.587 62.100 -0.002 0.000 0.960 203 T CB 1.088 69.962 68.868 0.011 0.000 0.948 203 T HN 0.486 nan 8.240 nan 0.000 0.438 204 V N 5.275 125.172 119.914 -0.028 0.000 2.370 204 V HA 0.485 4.605 4.120 0.000 0.000 0.283 204 V C -0.198 175.969 176.094 0.122 0.000 1.023 204 V CA -1.050 61.233 62.300 -0.027 0.000 0.857 204 V CB 1.184 32.946 31.823 -0.101 0.000 0.985 204 V HN 0.876 nan 8.190 nan 0.000 0.443 205 N N 3.078 121.806 118.700 0.048 0.000 2.419 205 N HA 0.265 5.005 4.740 0.000 0.000 0.277 205 N C 0.195 175.702 175.510 -0.004 0.000 1.006 205 N CA 0.028 53.086 53.050 0.013 0.000 0.923 205 N CB 1.691 40.161 38.487 -0.028 0.000 1.140 205 N HN 0.962 nan 8.380 nan 0.000 0.488 206 S N 0.925 116.540 115.700 -0.143 0.000 3.552 206 S HA -0.218 4.252 4.470 0.000 0.000 0.351 206 S C -0.264 174.271 174.600 -0.108 0.000 0.819 206 S CA 0.314 58.382 58.200 -0.219 0.000 1.345 206 S CB -2.193 60.935 63.200 -0.121 0.000 1.425 206 S HN 0.451 nan 8.310 nan 0.000 0.546 207 F N 1.414 121.344 119.950 -0.034 0.000 2.532 207 F HA 0.814 5.341 4.527 -0.000 0.000 0.321 207 F C 0.805 176.670 175.800 0.109 0.000 1.089 207 F CA -1.808 56.128 58.000 -0.105 0.000 0.926 207 F CB 0.295 39.003 39.000 -0.488 0.000 1.168 207 F HN 0.257 nan 8.300 nan 0.000 0.459 208 Y N 3.227 123.707 120.300 0.301 0.000 2.228 208 Y HA 0.301 4.851 4.550 0.000 0.000 0.267 208 Y C -1.766 174.331 175.900 0.328 0.000 1.072 208 Y CA -0.097 58.167 58.100 0.274 0.000 1.068 208 Y CB -1.226 37.344 38.460 0.184 0.000 1.015 208 Y HN 0.372 nan 8.280 nan 0.000 0.474 209 P HA -0.071 nan 4.420 nan 0.000 0.253 209 P C -2.253 174.873 177.300 -0.290 0.000 1.159 209 P CA -0.252 62.336 63.100 -0.853 0.000 0.779 209 P CB 0.423 31.848 31.700 -0.459 0.000 0.745 210 P HA -0.165 nan 4.420 nan 0.000 0.222 210 P C 0.166 177.360 177.300 -0.177 0.000 1.142 210 P CA 1.165 64.010 63.100 -0.425 0.000 0.788 210 P CB 0.032 31.090 31.700 -1.071 0.000 0.767 211 D N 0.504 120.768 120.400 -0.227 0.000 2.343 211 D HA 0.216 4.856 4.640 0.000 0.000 0.255 211 D C -0.263 175.865 176.300 -0.287 0.000 1.187 211 D CA -0.483 53.372 54.000 -0.242 0.000 0.875 211 D CB 1.709 42.381 40.800 -0.214 0.000 1.136 211 D HN -0.096 nan 8.370 nan 0.000 0.469 212 V N 3.064 122.709 119.914 -0.447 0.000 2.888 212 V HA 0.421 4.541 4.120 0.000 0.000 0.309 212 V C -0.224 175.401 176.094 -0.782 0.000 1.114 212 V CA -0.805 61.148 62.300 -0.578 0.000 0.940 212 V CB 2.241 33.533 31.823 -0.884 0.000 1.021 212 V HN 0.548 nan 8.190 nan 0.000 0.426 213 I N 2.313 122.550 120.570 -0.556 0.000 2.730 213 I HA 0.567 4.737 4.170 0.000 0.000 0.298 213 I C -0.458 175.491 176.117 -0.281 0.000 1.089 213 I CA -0.440 60.524 61.300 -0.561 0.000 1.041 213 I CB 2.635 40.467 38.000 -0.280 0.000 1.235 213 I HN 0.531 nan 8.210 nan 0.000 0.423 214 T N 4.942 119.372 114.554 -0.208 0.000 2.861 214 T HA 0.484 4.834 4.350 0.000 0.000 0.287 214 T C -0.951 173.844 174.700 0.158 0.000 1.003 214 T CA -0.621 61.463 62.100 -0.028 0.000 0.977 214 T CB 1.178 70.008 68.868 -0.063 0.000 0.996 214 T HN 0.445 nan 8.240 nan 0.000 0.448 215 K N 3.026 123.452 120.400 0.043 0.000 2.397 215 K HA 0.368 4.688 4.320 0.000 0.000 0.253 215 K C -1.465 175.112 176.600 -0.039 0.000 0.932 215 K CA -0.639 55.724 56.287 0.128 0.000 0.795 215 K CB 1.869 34.511 32.500 0.238 0.000 1.159 215 K HN 0.498 nan 8.250 nan 0.000 0.424 216 W N 4.595 126.052 121.300 0.261 0.000 2.314 216 W HA 0.445 5.105 4.660 0.000 0.000 0.310 216 W C -0.192 176.504 176.519 0.294 0.000 1.075 216 W CA -0.367 57.148 57.345 0.283 0.000 1.253 216 W CB 0.635 30.299 29.460 0.341 0.000 1.238 216 W HN 0.249 nan 8.180 nan 0.000 0.440 217 I N 2.673 123.502 120.570 0.431 0.000 2.498 217 I HA 0.188 4.358 4.170 0.000 0.000 0.290 217 I C 0.080 176.431 176.117 0.391 0.000 1.032 217 I CA -1.318 60.205 61.300 0.372 0.000 1.073 217 I CB 1.850 40.094 38.000 0.407 0.000 1.251 217 I HN 0.275 nan 8.210 nan 0.000 0.426 218 E N 2.973 123.327 120.200 0.256 0.000 2.465 218 E HA -0.030 4.321 4.350 0.000 0.000 0.260 218 E C 1.048 177.815 176.600 0.279 0.000 0.980 218 E CA 0.057 56.563 56.400 0.177 0.000 0.927 218 E CB 0.720 30.391 29.700 -0.048 0.000 0.934 218 E HN 0.743 nan 8.360 nan 0.000 0.459 219 S N 3.080 118.948 115.700 0.279 0.000 2.440 219 S HA -0.282 4.188 4.470 0.000 0.000 0.238 219 S C 1.579 176.328 174.600 0.248 0.000 1.010 219 S CA 1.506 59.926 58.200 0.367 0.000 0.972 219 S CB -0.347 63.058 63.200 0.341 0.000 0.774 219 S HN 0.704 nan 8.310 nan 0.000 0.501 220 E N 1.258 121.482 120.200 0.039 0.000 2.118 220 E HA -0.269 4.081 4.350 0.000 0.000 0.195 220 E C 1.616 178.162 176.600 -0.090 0.000 0.992 220 E CA 1.534 57.882 56.400 -0.086 0.000 0.804 220 E CB -0.858 28.700 29.700 -0.237 0.000 0.741 220 E HN 0.650 nan 8.360 nan 0.000 0.458 221 H N -0.726 118.383 119.070 0.066 0.000 2.560 221 H HA -0.034 4.522 4.556 0.000 0.000 0.283 221 H C 0.622 175.829 175.328 -0.202 0.000 1.028 221 H CA 0.757 56.767 56.048 -0.063 0.000 1.221 221 H CB -0.151 29.570 29.762 -0.069 0.000 1.363 221 H HN 0.294 nan 8.280 nan 0.000 0.594 222 F N 0.455 120.424 119.950 0.032 0.000 2.660 222 F HA 0.146 4.673 4.527 0.000 0.000 0.302 222 F C 0.790 176.466 175.800 -0.206 0.000 1.103 222 F CA -0.422 57.511 58.000 -0.113 0.000 1.340 222 F CB 0.277 39.049 39.000 -0.380 0.000 1.048 222 F HN -0.243 nan 8.300 nan 0.000 0.551 223 K N 1.122 121.509 120.400 -0.022 0.000 3.585 223 K HA -0.216 4.104 4.320 0.000 0.000 0.272 223 K C 1.263 177.824 176.600 -0.066 0.000 0.828 223 K CA 0.895 57.157 56.287 -0.042 0.000 0.631 223 K CB -1.594 30.884 32.500 -0.037 0.000 1.636 223 K HN 0.628 nan 8.250 nan 0.000 0.448 224 G N -0.959 107.765 108.800 -0.125 0.000 2.363 224 G HA2 -0.399 3.561 3.960 0.000 0.000 0.238 224 G HA3 -0.399 3.561 3.960 0.000 0.000 0.238 224 G C 0.009 174.812 174.900 -0.163 0.000 1.062 224 G CA 0.290 45.325 45.100 -0.107 0.000 0.629 224 G HN 0.512 nan 8.290 nan 0.000 0.514 225 E N 0.278 120.385 120.200 -0.156 0.000 2.109 225 E HA 0.545 4.895 4.350 0.000 0.000 0.278 225 E C -0.741 175.787 176.600 -0.120 0.000 0.954 225 E CA -0.928 55.429 56.400 -0.072 0.000 0.779 225 E CB 0.372 30.075 29.700 0.005 0.000 1.093 225 E HN 0.344 nan 8.360 nan 0.000 0.401 226 Y N 4.335 124.665 120.300 0.050 0.000 2.735 226 Y HA 0.219 4.769 4.550 0.000 0.000 0.354 226 Y C -0.153 175.718 175.900 -0.049 0.000 1.288 226 Y CA -0.196 57.856 58.100 -0.079 0.000 1.836 226 Y CB 0.214 38.528 38.460 -0.243 0.000 1.920 226 Y HN 0.145 nan 8.280 nan 0.000 0.438 227 K N 0.720 121.251 120.400 0.218 0.000 2.427 227 K HA 0.238 4.558 4.320 0.000 0.000 0.252 227 K C -1.645 175.163 176.600 0.348 0.000 0.931 227 K CA -1.209 55.190 56.287 0.185 0.000 0.793 227 K CB 2.201 34.770 32.500 0.116 0.000 1.211 227 K HN 0.184 nan 8.250 nan 0.000 0.426 228 Y N 2.792 123.183 120.300 0.152 0.000 2.452 228 Y HA 0.173 4.724 4.550 0.000 0.000 0.348 228 Y C -0.451 175.551 175.900 0.170 0.000 0.985 228 Y CA -0.525 57.658 58.100 0.138 0.000 1.214 228 Y CB 0.622 39.063 38.460 -0.031 0.000 1.136 228 Y HN 0.222 nan 8.280 nan 0.000 0.523 229 V N 7.737 127.632 119.914 -0.032 0.000 2.455 229 V HA -0.039 4.082 4.120 0.000 0.000 0.273 229 V C 1.300 177.352 176.094 -0.070 0.000 1.045 229 V CA -0.373 61.917 62.300 -0.017 0.000 0.976 229 V CB 0.694 32.492 31.823 -0.041 0.000 0.993 229 V HN 0.908 nan 8.190 nan 0.000 0.475 230 N N 5.592 124.341 118.700 0.081 0.000 2.081 230 N HA -0.210 4.530 4.740 0.000 0.000 0.193 230 N C 1.857 177.423 175.510 0.095 0.000 1.015 230 N CA 2.517 55.661 53.050 0.157 0.000 0.891 230 N CB -0.418 38.157 38.487 0.146 0.000 1.076 230 N HN 0.810 nan 8.380 nan 0.000 0.607 231 G N 0.330 109.158 108.800 0.047 0.000 2.776 231 G HA2 -0.104 3.857 3.960 0.000 0.000 0.209 231 G HA3 -0.104 3.857 3.960 0.000 0.000 0.209 231 G C 0.898 175.772 174.900 -0.043 0.000 1.145 231 G CA -0.196 44.920 45.100 0.026 0.000 0.791 231 G HN 0.402 nan 8.290 nan 0.000 0.530 232 R N -0.553 119.865 120.500 -0.137 0.000 2.539 232 R HA 0.310 4.650 4.340 0.000 0.000 0.275 232 R C -0.640 175.425 176.300 -0.392 0.000 1.077 232 R CA -0.778 55.130 56.100 -0.319 0.000 1.097 232 R CB 0.279 30.260 30.300 -0.531 0.000 1.018 232 R HN 0.159 nan 8.270 nan 0.000 0.483 233 Y N 3.394 123.389 120.300 -0.508 0.000 2.299 233 Y HA 0.265 4.815 4.550 0.000 0.000 0.326 233 Y C -1.528 173.980 175.900 -0.653 0.000 1.164 233 Y CA -0.200 57.664 58.100 -0.393 0.000 1.234 233 Y CB 0.703 39.005 38.460 -0.264 0.000 1.219 233 Y HN 0.495 nan 8.280 nan 0.000 0.497 234 Y N 5.619 125.190 120.300 -1.215 0.000 2.362 234 Y HA 0.380 4.930 4.550 0.000 0.000 0.326 234 Y C -2.406 172.896 175.900 -0.998 0.000 1.083 234 Y CA -2.333 55.185 58.100 -0.969 0.000 1.073 234 Y CB 1.565 39.757 38.460 -0.446 0.000 1.211 234 Y HN 0.584 nan 8.280 nan 0.000 0.433 235 P HA 0.121 nan 4.420 nan 0.000 0.271 235 P C -0.057 177.151 177.300 -0.153 0.000 1.218 235 P CA -0.158 62.731 63.100 -0.352 0.000 0.780 235 P CB 0.623 32.150 31.700 -0.289 0.000 0.901 236 E N 1.400 121.608 120.200 0.013 0.000 2.876 236 E HA 0.118 4.469 4.350 0.000 0.000 0.208 236 E C -0.706 176.125 176.600 0.386 0.000 0.981 236 E CA -0.621 55.874 56.400 0.159 0.000 1.174 236 E CB -0.460 29.340 29.700 0.166 0.000 1.047 236 E HN 0.406 nan 8.360 nan 0.000 0.477 237 W N 1.184 122.587 121.300 0.172 0.000 5.566 237 W HA -0.172 4.488 4.660 -0.000 0.000 0.432 237 W C 0.714 177.334 176.519 0.169 0.000 1.749 237 W CA -0.317 57.131 57.345 0.171 0.000 0.922 237 W CB -0.587 29.003 29.460 0.216 0.000 2.934 237 W HN 0.431 nan 8.180 nan 0.000 1.206 238 G N 2.322 111.356 108.800 0.391 0.000 2.554 238 G HA2 0.366 4.326 3.960 0.000 0.000 0.238 238 G HA3 0.366 4.326 3.960 0.000 0.000 0.238 238 G C 0.395 175.402 174.900 0.178 0.000 1.259 238 G CA -0.628 44.621 45.100 0.249 0.000 0.843 238 G HN 0.225 nan 8.290 nan 0.000 0.582 239 R N 0.017 120.627 120.500 0.184 0.000 2.553 239 R HA 0.354 4.694 4.340 0.000 0.000 0.263 239 R C -0.088 176.269 176.300 0.095 0.000 1.066 239 R CA -0.671 55.510 56.100 0.135 0.000 1.135 239 R CB 1.165 31.608 30.300 0.238 0.000 1.148 239 R HN 0.541 nan 8.270 nan 0.000 0.558 240 K N 0.931 121.337 120.400 0.010 0.000 2.339 240 K HA 0.265 4.585 4.320 0.000 0.000 0.264 240 K C -1.191 175.376 176.600 -0.056 0.000 0.986 240 K CA -0.066 56.215 56.287 -0.011 0.000 0.866 240 K CB 1.022 33.495 32.500 -0.045 0.000 1.103 240 K HN 0.552 nan 8.250 nan 0.000 0.441 241 S N 2.773 118.466 115.700 -0.011 0.000 2.567 241 S HA 0.237 4.707 4.470 0.000 0.000 0.270 241 S C -0.232 174.365 174.600 -0.006 0.000 1.152 241 S CA -0.772 57.396 58.200 -0.054 0.000 0.835 241 S CB 1.110 64.193 63.200 -0.194 0.000 1.115 241 S HN 0.746 nan 8.310 nan 0.000 0.459 242 N N 0.431 119.086 118.700 -0.076 0.000 2.457 242 N HA 0.085 4.825 4.740 0.000 0.000 0.180 242 N C -0.423 174.907 175.510 -0.299 0.000 1.050 242 N CA 0.883 53.813 53.050 -0.200 0.000 0.906 242 N CB -0.139 38.150 38.487 -0.330 0.000 0.968 242 N HN 0.545 nan 8.380 nan 0.000 0.445 243 Y N 1.224 121.499 120.300 -0.041 0.000 2.376 243 Y HA 0.274 4.824 4.550 0.000 0.000 0.325 243 Y C 0.530 176.535 175.900 0.175 0.000 1.199 243 Y CA -0.780 57.310 58.100 -0.015 0.000 1.206 243 Y CB 1.002 39.440 38.460 -0.037 0.000 1.229 243 Y HN -0.177 nan 8.280 nan 0.000 0.480 244 E N 3.972 124.310 120.200 0.230 0.000 2.191 244 E HA 0.271 4.621 4.350 0.000 0.000 0.278 244 E C -2.591 173.908 176.600 -0.169 0.000 0.972 244 E CA -2.462 53.977 56.400 0.065 0.000 0.804 244 E CB 0.865 30.599 29.700 0.056 0.000 1.110 244 E HN 0.275 nan 8.360 nan 0.000 0.394 245 P HA -0.113 nan 4.420 nan 0.000 0.262 245 P C 0.595 177.675 177.300 -0.367 0.000 1.182 245 P CA 0.941 63.502 63.100 -0.898 0.000 0.761 245 P CB 0.831 32.029 31.700 -0.837 0.000 0.795 246 G N 2.696 111.297 108.800 -0.332 0.000 2.436 246 G HA2 -0.160 3.800 3.960 0.000 0.000 0.204 246 G HA3 -0.160 3.800 3.960 0.000 0.000 0.204 246 G C -0.145 174.577 174.900 -0.295 0.000 1.026 246 G CA -0.419 44.336 45.100 -0.575 0.000 0.658 246 G HN 0.562 nan 8.290 nan 0.000 0.499 247 E N 2.632 122.716 120.200 -0.193 0.000 2.360 247 E HA 0.292 4.642 4.350 0.000 0.000 0.269 247 E C -1.365 175.074 176.600 -0.267 0.000 1.022 247 E CA -1.206 54.971 56.400 -0.371 0.000 0.887 247 E CB 1.584 31.253 29.700 -0.051 0.000 0.990 247 E HN 0.208 nan 8.360 nan 0.000 0.426 248 P HA -0.171 nan 4.420 nan 0.000 0.223 248 P C 1.064 178.242 177.300 -0.204 0.000 1.144 248 P CA 1.004 64.011 63.100 -0.154 0.000 0.783 248 P CB 0.150 31.796 31.700 -0.091 0.000 0.771 249 G N -1.223 107.342 108.800 -0.392 0.000 2.744 249 G HA2 -0.126 3.834 3.960 0.000 0.000 0.211 249 G HA3 -0.126 3.834 3.960 0.000 0.000 0.211 249 G C 0.192 174.490 174.900 -1.002 0.000 1.143 249 G CA -0.361 44.060 45.100 -1.132 0.000 0.788 249 G HN 0.197 nan 8.290 nan 0.000 0.534 250 F N 2.053 121.673 119.950 -0.550 0.000 2.538 250 F HA 0.361 4.888 4.527 0.000 0.000 0.371 250 F C -1.853 173.666 175.800 -0.468 0.000 1.087 250 F CA -2.654 55.089 58.000 -0.428 0.000 1.250 250 F CB 1.112 39.875 39.000 -0.395 0.000 1.110 250 F HN -0.117 nan 8.300 nan 0.000 0.570 251 P HA 0.031 nan 4.420 nan 0.000 0.268 251 P C -1.506 175.474 177.300 -0.534 0.000 1.282 251 P CA 0.352 63.088 63.100 -0.607 0.000 0.880 251 P CB -0.178 31.175 31.700 -0.579 0.000 0.971 252 W N 2.278 123.553 121.300 -0.043 0.000 2.587 252 W HA 0.288 4.949 4.660 0.000 0.000 0.324 252 W C 0.716 177.253 176.519 0.030 0.000 1.040 252 W CA -0.779 56.595 57.345 0.049 0.000 1.222 252 W CB 1.272 30.788 29.460 0.093 0.000 1.381 252 W HN 0.189 nan 8.180 nan 0.000 0.483 253 N N 4.910 123.803 118.700 0.321 0.000 2.971 253 N HA 0.138 4.878 4.740 0.000 0.000 0.294 253 N C -0.858 174.772 175.510 0.199 0.000 1.210 253 N CA 0.357 53.522 53.050 0.192 0.000 1.157 253 N CB -0.221 38.355 38.487 0.148 0.000 1.450 253 N HN 0.399 nan 8.380 nan 0.000 0.527 254 I N 1.671 122.363 120.570 0.202 0.000 2.493 254 I HA 0.362 4.532 4.170 0.000 0.000 0.298 254 I C -0.014 176.194 176.117 0.152 0.000 0.998 254 I CA -0.688 60.733 61.300 0.202 0.000 1.137 254 I CB 1.666 39.808 38.000 0.237 0.000 1.310 254 I HN -0.060 nan 8.210 nan 0.000 0.445 255 K N 4.303 124.774 120.400 0.119 0.000 2.498 255 K HA 0.333 4.653 4.320 0.000 0.000 0.254 255 K C -1.040 175.535 176.600 -0.042 0.000 0.933 255 K CA -1.034 55.282 56.287 0.048 0.000 0.806 255 K CB 2.898 35.398 32.500 0.001 0.000 1.301 255 K HN 0.411 nan 8.250 nan 0.000 0.432 256 K N 3.070 123.367 120.400 -0.172 0.000 2.338 256 K HA 0.015 4.335 4.320 0.000 0.000 0.290 256 K C -0.540 175.850 176.600 -0.349 0.000 1.069 256 K CA -0.227 55.712 56.287 -0.580 0.000 0.941 256 K CB 0.116 32.212 32.500 -0.672 0.000 1.023 256 K HN 0.488 nan 8.250 nan 0.000 0.477 257 D N 4.254 124.458 120.400 -0.326 0.000 2.362 257 D HA -0.069 4.571 4.640 0.000 0.000 0.238 257 D C -0.238 175.952 176.300 -0.183 0.000 1.212 257 D CA -0.360 53.515 54.000 -0.207 0.000 0.902 257 D CB 0.486 41.178 40.800 -0.178 0.000 1.180 257 D HN 0.394 nan 8.370 nan 0.000 0.445 258 K N 0.580 120.904 120.400 -0.126 0.000 2.608 258 K HA -0.233 4.087 4.320 0.000 0.000 0.272 258 K C -0.430 176.106 176.600 -0.106 0.000 0.994 258 K CA 0.341 56.568 56.287 -0.100 0.000 1.047 258 K CB -0.199 32.256 32.500 -0.075 0.000 0.809 258 K HN 0.510 nan 8.250 nan 0.000 0.486 259 D N 1.066 121.415 120.400 -0.086 0.000 7.491 259 D HA -0.074 4.566 4.640 0.000 0.000 0.216 259 D C 0.005 176.256 176.300 -0.083 0.000 1.534 259 D CA 1.721 55.675 54.000 -0.077 0.000 0.959 259 D CB -0.617 40.150 40.800 -0.055 0.000 1.627 259 D HN 0.685 nan 8.370 nan 0.000 0.942 260 A N 2.347 125.103 122.820 -0.107 0.000 2.540 260 A HA 0.313 4.633 4.320 0.000 0.000 0.291 260 A C 0.549 178.057 177.584 -0.128 0.000 1.083 260 A CA -0.737 51.237 52.037 -0.104 0.000 0.650 260 A CB 0.856 19.794 19.000 -0.104 0.000 1.292 260 A HN 0.194 nan 8.150 nan 0.000 0.435 261 N N -0.047 118.597 118.700 -0.093 0.000 2.373 261 N HA 0.047 4.787 4.740 0.000 0.000 0.181 261 N C 0.729 176.265 175.510 0.043 0.000 1.082 261 N CA 1.099 54.118 53.050 -0.051 0.000 0.885 261 N CB 0.378 38.807 38.487 -0.096 0.000 0.977 261 N HN 0.719 nan 8.380 nan 0.000 0.462 262 T N -0.246 114.291 114.554 -0.028 0.000 2.788 262 T HA 0.281 4.631 4.350 0.000 0.000 0.287 262 T C -0.855 173.671 174.700 -0.289 0.000 1.007 262 T CA -0.044 62.059 62.100 0.005 0.000 1.005 262 T CB 0.409 69.247 68.868 -0.050 0.000 1.012 262 T HN -0.057 nan 8.240 nan 0.000 0.530 263 Y N -0.113 119.874 120.300 -0.521 0.000 2.605 263 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 263 Y C 0.332 175.562 175.900 -1.116 0.000 1.036 263 Y CA -0.918 56.758 58.100 -0.707 0.000 1.065 263 Y CB 2.358 40.424 38.460 -0.656 0.000 1.288 263 Y HN 0.596 nan 8.280 nan 0.000 0.481 264 S N 1.225 116.653 115.700 -0.453 0.000 2.569 264 S HA 0.768 5.238 4.470 0.000 0.000 0.280 264 S C -1.922 172.739 174.600 0.101 0.000 1.111 264 S CA -0.621 57.452 58.200 -0.213 0.000 0.887 264 S CB 2.133 65.266 63.200 -0.113 0.000 1.095 264 S HN 0.517 nan 8.310 nan 0.000 0.476 265 L N 1.277 122.656 121.223 0.261 0.000 2.393 265 L HA 0.865 5.205 4.340 0.000 0.000 0.260 265 L C -1.224 175.734 176.870 0.147 0.000 1.002 265 L CA 0.155 55.134 54.840 0.232 0.000 0.818 265 L CB 2.365 44.572 42.059 0.247 0.000 1.369 265 L HN 0.602 nan 8.230 nan 0.000 0.412 266 T N 2.483 117.129 114.554 0.154 0.000 2.965 266 T HA 0.384 4.734 4.350 0.000 0.000 0.306 266 T C -1.723 173.097 174.700 0.201 0.000 0.991 266 T CA -0.221 61.963 62.100 0.141 0.000 1.001 266 T CB 0.840 69.769 68.868 0.101 0.000 0.984 266 T HN 0.681 nan 8.240 nan 0.000 0.446 267 D N 2.747 123.299 120.400 0.253 0.000 2.408 267 D HA 0.595 5.236 4.640 0.000 0.000 0.243 267 D C -0.905 175.593 176.300 0.330 0.000 1.075 267 D CA -0.506 53.712 54.000 0.364 0.000 0.832 267 D CB 1.022 42.146 40.800 0.540 0.000 1.162 267 D HN 0.187 nan 8.370 nan 0.000 0.515 268 L N 3.787 125.114 121.223 0.175 0.000 2.334 268 L HA 0.733 5.073 4.340 0.000 0.000 0.272 268 L C -1.213 175.558 176.870 -0.165 0.000 1.020 268 L CA -0.633 54.217 54.840 0.017 0.000 0.812 268 L CB 1.907 43.960 42.059 -0.010 0.000 1.264 268 L HN 0.310 nan 8.230 nan 0.000 0.439 269 V N 3.786 123.483 119.914 -0.361 0.000 2.808 269 V HA 0.487 4.607 4.120 0.000 0.000 0.308 269 V C -0.443 175.429 176.094 -0.370 0.000 1.099 269 V CA -0.882 61.100 62.300 -0.530 0.000 0.920 269 V CB 1.989 33.123 31.823 -1.148 0.000 1.014 269 V HN 0.560 nan 8.190 nan 0.000 0.425 270 R N 2.168 122.483 120.500 -0.308 0.000 2.325 270 R HA 0.225 4.565 4.340 0.000 0.000 0.323 270 R C 0.128 176.291 176.300 -0.228 0.000 1.177 270 R CA -0.104 55.859 56.100 -0.228 0.000 1.018 270 R CB 0.587 30.765 30.300 -0.204 0.000 1.070 270 R HN 0.782 nan 8.270 nan 0.000 0.495 271 T N 3.534 117.991 114.554 -0.162 0.000 4.647 271 T HA 0.016 4.366 4.350 0.000 0.000 0.224 271 T C 0.497 175.167 174.700 -0.049 0.000 0.928 271 T CA 0.409 62.458 62.100 -0.085 0.000 0.969 271 T CB -0.307 68.539 68.868 -0.036 0.000 1.425 271 T HN 0.350 nan 8.240 nan 0.000 1.045 272 T N 1.358 115.860 114.554 -0.087 0.000 2.855 272 T HA 0.017 4.367 4.350 0.000 0.000 0.314 272 T C 1.610 176.323 174.700 0.022 0.000 1.077 272 T CA -0.323 61.746 62.100 -0.052 0.000 1.095 272 T CB 0.854 69.663 68.868 -0.099 0.000 0.987 272 T HN 0.359 nan 8.240 nan 0.000 0.546 273 S N 0.274 115.992 115.700 0.030 0.000 2.603 273 S HA -0.035 4.435 4.470 0.000 0.000 0.229 273 S C 1.710 176.369 174.600 0.099 0.000 0.972 273 S CA 0.567 58.804 58.200 0.062 0.000 0.935 273 S CB -0.330 62.894 63.200 0.041 0.000 0.769 273 S HN 0.545 nan 8.310 nan 0.000 0.536 274 K N 1.158 121.627 120.400 0.116 0.000 2.103 274 K HA -0.115 4.205 4.320 0.000 0.000 0.207 274 K C 1.512 178.278 176.600 0.276 0.000 1.048 274 K CA 1.318 57.712 56.287 0.178 0.000 0.930 274 K CB -0.484 32.123 32.500 0.178 0.000 0.716 274 K HN 0.619 nan 8.250 nan 0.000 0.444 275 M N -0.223 119.609 119.600 0.386 0.000 1.675 275 M HA 0.005 4.485 4.480 0.000 0.000 0.143 275 M C 0.569 176.968 176.300 0.166 0.000 1.189 275 M CA 0.939 56.454 55.300 0.358 0.000 0.675 275 M CB 0.183 33.076 32.600 0.488 0.000 0.986 275 M HN -0.014 nan 8.290 nan 0.000 0.353 276 S N -2.919 112.843 115.700 0.104 0.000 2.762 276 S HA 0.312 4.782 4.470 0.000 0.000 0.217 276 S C -0.250 174.370 174.600 0.034 0.000 0.752 276 S CA -0.252 57.983 58.200 0.058 0.000 1.029 276 S CB -0.418 62.801 63.200 0.031 0.000 1.502 276 S HN 0.746 nan 8.310 nan 0.000 0.510 277 S N 1.099 116.836 115.700 0.061 0.000 2.506 277 S HA 0.279 4.749 4.470 0.000 0.000 0.255 277 S C -0.387 174.282 174.600 0.114 0.000 0.976 277 S CA 0.188 58.425 58.200 0.060 0.000 1.493 277 S CB 0.485 63.689 63.200 0.007 0.000 1.241 277 S HN 0.746 nan 8.310 nan 0.000 0.655 278 Q N 1.667 121.556 119.800 0.149 0.000 2.867 278 Q HA -0.107 4.233 4.340 0.000 0.000 0.141 278 Q C -2.884 173.261 176.000 0.242 0.000 1.519 278 Q CA 0.058 55.972 55.803 0.184 0.000 0.471 278 Q CB -0.144 28.677 28.738 0.139 0.000 0.652 278 Q HN 0.239 nan 8.270 nan 0.000 0.319 279 P HA 0.115 nan 4.420 nan 0.000 0.269 279 P C -0.662 176.908 177.300 0.449 0.000 1.217 279 P CA -0.265 63.114 63.100 0.465 0.000 0.783 279 P CB 1.063 33.187 31.700 0.706 0.000 0.898 280 V N 2.050 122.180 119.914 0.360 0.000 2.769 280 V HA 0.343 4.463 4.120 0.000 0.000 0.312 280 V C -0.716 175.342 176.094 -0.060 0.000 1.061 280 V CA -0.848 61.531 62.300 0.131 0.000 0.931 280 V CB 1.921 33.725 31.823 -0.031 0.000 1.010 280 V HN 0.844 nan 8.190 nan 0.000 0.433 281 c N 6.547 124.960 118.600 -0.312 0.000 2.325 281 c HA 0.716 5.286 4.570 0.000 0.000 0.347 281 c C -0.151 173.706 174.090 -0.388 0.000 1.263 281 c CA -0.361 55.536 56.329 -0.721 0.000 1.806 281 c CB -0.219 41.783 42.510 -0.848 0.000 2.405 281 c HN 0.732 nan 8.230 nan 0.000 0.537 282 V N 7.720 127.386 119.914 -0.414 0.000 2.347 282 V HA 0.379 4.499 4.120 0.000 0.000 0.280 282 V C 0.007 175.820 176.094 -0.467 0.000 1.021 282 V CA -0.395 61.658 62.300 -0.411 0.000 0.847 282 V CB 1.323 32.897 31.823 -0.415 0.000 0.990 282 V HN 0.697 nan 8.190 nan 0.000 0.444 283 V N 5.925 125.583 119.914 -0.427 0.000 2.370 283 V HA 0.472 4.592 4.120 0.000 0.000 0.279 283 V C -0.518 175.277 176.094 -0.499 0.000 1.029 283 V CA -0.330 61.754 62.300 -0.360 0.000 0.870 283 V CB 1.204 32.905 31.823 -0.203 0.000 0.984 283 V HN 0.668 nan 8.190 nan 0.000 0.451 284 F N 4.678 124.482 119.950 -0.242 0.000 2.385 284 F HA 0.651 5.178 4.527 -0.000 0.000 0.360 284 F C 0.151 175.854 175.800 -0.161 0.000 1.122 284 F CA -0.196 57.687 58.000 -0.194 0.000 1.090 284 F CB 1.013 39.888 39.000 -0.208 0.000 1.150 284 F HN 0.614 nan 8.300 nan 0.000 0.472 285 H N 0.563 119.586 119.070 -0.079 0.000 3.037 285 H HA 0.277 4.833 4.556 0.000 0.000 0.355 285 H C 0.175 175.467 175.328 -0.061 0.000 1.263 285 H CA -0.652 55.309 56.048 -0.145 0.000 1.129 285 H CB 1.444 31.055 29.762 -0.252 0.000 1.861 285 H HN 0.426 nan 8.280 nan 0.000 0.546 286 D N 0.537 120.476 120.400 -0.769 0.000 2.116 286 D HA -0.094 4.546 4.640 0.000 0.000 0.193 286 D C 0.475 176.722 176.300 -0.088 0.000 0.998 286 D CA 2.140 55.923 54.000 -0.362 0.000 0.836 286 D CB -0.235 40.325 40.800 -0.400 0.000 0.951 286 D HN 0.629 nan 8.370 nan 0.000 0.449 287 T N -0.123 114.493 114.554 0.104 0.000 2.910 287 T HA 0.360 4.710 4.350 0.000 0.000 0.293 287 T C 0.726 175.514 174.700 0.146 0.000 1.015 287 T CA -0.885 61.322 62.100 0.179 0.000 1.094 287 T CB 1.239 70.265 68.868 0.262 0.000 0.968 287 T HN 0.413 nan 8.240 nan 0.000 0.521 288 L N -0.178 121.092 121.223 0.078 0.000 3.639 288 L HA -0.199 4.141 4.340 0.000 0.000 0.648 288 L C 0.674 177.552 176.870 0.014 0.000 1.130 288 L CA 0.670 55.533 54.840 0.039 0.000 1.057 288 L CB -3.005 39.076 42.059 0.038 0.000 1.428 288 L HN 1.026 nan 8.230 nan 0.000 0.829 289 E N 1.661 121.874 120.200 0.021 0.000 2.217 289 E HA -0.072 4.278 4.350 0.000 0.000 0.219 289 E C 1.011 177.610 176.600 -0.003 0.000 1.070 289 E CA 2.571 58.995 56.400 0.039 0.000 0.889 289 E CB 0.054 29.794 29.700 0.066 0.000 0.768 289 E HN 1.016 nan 8.360 nan 0.000 0.465 290 A N 0.598 123.349 122.820 -0.115 0.000 2.495 290 A HA 0.248 4.568 4.320 0.000 0.000 0.297 290 A C -1.070 176.313 177.584 -0.336 0.000 1.036 290 A CA -0.605 51.183 52.037 -0.415 0.000 0.982 290 A CB 0.989 19.683 19.000 -0.509 0.000 1.476 290 A HN 0.018 nan 8.150 nan 0.000 0.393 291 Q N 0.809 120.395 119.800 -0.356 0.000 2.306 291 Q HA 0.692 5.033 4.340 0.000 0.000 0.265 291 Q C -0.679 175.005 176.000 -0.527 0.000 1.022 291 Q CA -0.924 54.651 55.803 -0.381 0.000 0.853 291 Q CB 2.758 31.280 28.738 -0.359 0.000 1.327 291 Q HN 0.596 nan 8.270 nan 0.000 0.449 292 V N 2.114 121.655 119.914 -0.621 0.000 2.532 292 V HA 0.446 4.566 4.120 0.000 0.000 0.295 292 V C -1.108 174.482 176.094 -0.840 0.000 1.041 292 V CA -0.617 61.340 62.300 -0.571 0.000 0.926 292 V CB 0.701 32.252 31.823 -0.453 0.000 0.992 292 V HN 0.619 nan 8.190 nan 0.000 0.457 293 Y N 1.527 121.650 120.300 -0.294 0.000 2.442 293 Y HA 0.637 5.187 4.550 -0.000 0.000 0.344 293 Y C 0.606 176.360 175.900 -0.244 0.000 0.976 293 Y CA -0.676 57.275 58.100 -0.249 0.000 1.040 293 Y CB 2.438 40.768 38.460 -0.216 0.000 1.228 293 Y HN 0.808 nan 8.280 nan 0.000 0.451 294 T N -2.069 112.428 114.554 -0.095 0.000 2.708 294 T HA 0.651 5.001 4.350 0.000 0.000 0.256 294 T C 0.019 174.702 174.700 -0.028 0.000 0.946 294 T CA -0.468 61.561 62.100 -0.118 0.000 1.039 294 T CB 0.910 69.591 68.868 -0.311 0.000 1.557 294 T HN 1.603 nan 8.240 nan 0.000 0.576 295 c N -0.624 117.955 118.600 -0.036 0.000 0.168 295 c HA 0.164 4.734 4.570 0.000 0.000 0.017 295 c C 0.221 174.338 174.090 0.044 0.000 0.171 295 c CA -0.641 55.688 56.329 -0.001 0.000 0.499 295 c CB -2.682 39.819 42.510 -0.016 0.000 3.212 295 c HN 1.208 nan 8.230 nan 0.000 1.118 296 S N 0.781 116.505 115.700 0.041 0.000 3.137 296 S HA 0.842 5.312 4.470 0.000 0.000 0.292 296 S C 0.653 175.271 174.600 0.030 0.000 1.041 296 S CA 0.404 58.633 58.200 0.049 0.000 0.956 296 S CB 0.996 64.230 63.200 0.056 0.000 1.360 296 S HN 1.412 nan 8.310 nan 0.000 0.690 297 E N -0.250 119.966 120.200 0.026 0.000 4.976 297 E HA -0.212 4.138 4.350 0.000 0.000 0.222 297 E C 0.598 177.207 176.600 0.015 0.000 0.944 297 E CA 2.233 58.644 56.400 0.017 0.000 1.778 297 E CB -1.504 28.204 29.700 0.015 0.000 1.790 297 E HN 1.192 nan 8.360 nan 0.000 0.404 298 G N -1.915 106.896 108.800 0.018 0.000 2.456 298 G HA2 0.001 3.961 3.960 0.000 0.000 0.208 298 G HA3 0.001 3.961 3.960 0.000 0.000 0.208 298 G C 0.390 175.298 174.900 0.013 0.000 1.004 298 G CA 0.161 45.270 45.100 0.016 0.000 0.791 298 G HN 0.839 nan 8.290 nan 0.000 0.537 299 c N 0.000 118.608 118.600 0.014 0.000 2.653 299 c HA 0.000 4.570 4.570 0.000 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