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_J 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 -0.119 0.000 1.063 1 I CA 0.000 61.200 61.300 -0.166 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 T N 3.420 117.830 114.554 -0.240 0.000 2.933 2 T HA 0.721 5.071 4.350 -0.000 0.000 0.305 2 T C -1.778 172.873 174.700 -0.083 0.000 1.092 2 T CA -0.454 61.591 62.100 -0.093 0.000 1.008 2 T CB 2.101 70.919 68.868 -0.082 0.000 1.102 2 T HN 0.604 nan 8.240 nan 0.000 0.469 3 L N 3.646 124.882 121.223 0.022 0.000 2.404 3 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 3 L C -0.891 176.013 176.870 0.055 0.000 0.980 3 L CA -0.364 54.477 54.840 0.002 0.000 0.836 3 L CB 1.272 43.247 42.059 -0.140 0.000 1.238 3 L HN 0.537 nan 8.230 nan 0.000 0.408 4 K N 4.052 124.561 120.400 0.180 0.000 2.397 4 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 4 K C -1.884 174.982 176.600 0.442 0.000 0.932 4 K CA -0.640 55.818 56.287 0.284 0.000 0.795 4 K CB 1.335 34.005 32.500 0.284 0.000 1.159 4 K HN 0.417 nan 8.250 nan 0.000 0.424 5 Y N 2.104 122.512 120.300 0.181 0.000 2.335 5 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 5 Y C -0.125 175.788 175.900 0.023 0.000 0.977 5 Y CA -1.517 56.626 58.100 0.072 0.000 1.114 5 Y CB 1.692 40.324 38.460 0.286 0.000 1.182 5 Y HN 0.564 nan 8.280 nan 0.000 0.463 6 N N 3.399 122.038 118.700 -0.102 0.000 2.491 6 N HA 0.243 4.983 4.740 -0.000 0.000 0.274 6 N C -2.069 173.409 175.510 -0.052 0.000 1.023 6 N CA -0.508 52.548 53.050 0.010 0.000 0.902 6 N CB 0.481 39.019 38.487 0.085 0.000 1.267 6 N HN 0.364 nan 8.380 nan 0.000 0.503 7 Y N 1.275 121.668 120.300 0.154 0.000 2.341 7 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 7 Y C 0.267 176.247 175.900 0.135 0.000 1.014 7 Y CA -0.449 57.774 58.100 0.204 0.000 1.111 7 Y CB 2.069 40.581 38.460 0.087 0.000 1.194 7 Y HN 0.256 nan 8.280 nan 0.000 0.462 8 T N 3.364 118.106 114.554 0.314 0.000 2.991 8 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 8 T C -1.002 173.847 174.700 0.248 0.000 1.015 8 T CA -0.805 61.438 62.100 0.238 0.000 1.007 8 T CB 0.945 69.942 68.868 0.215 0.000 1.034 8 T HN 0.487 nan 8.240 nan 0.000 0.446 9 V N 1.129 121.158 119.914 0.192 0.000 2.513 9 V HA 0.956 5.075 4.120 -0.000 0.000 0.299 9 V C -0.410 175.809 176.094 0.209 0.000 1.035 9 V CA -0.476 61.950 62.300 0.210 0.000 0.889 9 V CB 1.572 33.432 31.823 0.062 0.000 0.988 9 V HN 0.869 nan 8.190 nan 0.000 0.440 10 T N 4.639 119.336 114.554 0.237 0.000 2.907 10 T HA 0.494 4.843 4.350 -0.000 0.000 0.292 10 T C 0.621 175.379 174.700 0.096 0.000 1.043 10 T CA -0.543 61.656 62.100 0.165 0.000 1.003 10 T CB 2.139 71.089 68.868 0.136 0.000 1.084 10 T HN 0.671 nan 8.240 nan 0.000 0.483 11 L N 0.781 121.986 121.223 -0.030 0.000 2.554 11 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 11 L C 1.052 177.816 176.870 -0.177 0.000 1.137 11 L CA 0.574 55.240 54.840 -0.289 0.000 0.863 11 L CB -0.154 41.752 42.059 -0.255 0.000 0.985 11 L HN 0.659 nan 8.230 nan 0.000 0.451 12 K N 0.493 120.864 120.400 -0.048 0.000 2.104 12 K HA -0.283 4.037 4.320 -0.000 0.000 0.393 12 K C 0.638 177.211 176.600 -0.044 0.000 1.666 12 K CA 1.545 57.821 56.287 -0.018 0.000 0.850 12 K CB -0.909 31.590 32.500 -0.002 0.000 1.151 12 K HN 0.484 nan 8.250 nan 0.000 0.823 13 D N 0.629 121.010 120.400 -0.031 0.000 1.409 13 D HA -0.054 4.586 4.640 -0.000 0.000 0.332 13 D C -0.057 176.210 176.300 -0.056 0.000 1.243 13 D CA 1.066 55.047 54.000 -0.033 0.000 1.026 13 D CB -0.169 40.618 40.800 -0.021 0.000 1.894 13 D HN 0.472 nan 8.370 nan 0.000 0.621 14 D N -1.220 119.150 120.400 -0.050 0.000 2.344 14 D HA 0.592 5.232 4.640 -0.000 0.000 0.239 14 D C 0.475 176.735 176.300 -0.066 0.000 1.064 14 D CA 0.264 54.229 54.000 -0.058 0.000 0.829 14 D CB 1.597 42.375 40.800 -0.036 0.000 1.129 14 D HN 0.633 nan 8.370 nan 0.000 0.506 15 G N 1.227 109.972 108.800 -0.093 0.000 1.894 15 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.076 15 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.076 15 G C -0.668 174.169 174.900 -0.104 0.000 0.954 15 G CA -0.769 44.286 45.100 -0.076 0.000 1.214 15 G HN 0.431 nan 8.290 nan 0.000 0.409 16 L N 0.406 121.586 121.223 -0.072 0.000 2.476 16 L HA 0.565 4.904 4.340 -0.000 0.000 0.255 16 L C -0.165 176.707 176.870 0.004 0.000 1.218 16 L CA -0.507 54.353 54.840 0.035 0.000 0.819 16 L CB 0.143 42.145 42.059 -0.095 0.000 1.119 16 L HN 0.424 nan 8.230 nan 0.000 0.485 17 Y N -0.543 119.907 120.300 0.249 0.000 2.331 17 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 17 Y C 0.063 176.228 175.900 0.441 0.000 0.976 17 Y CA -0.681 57.563 58.100 0.240 0.000 1.137 17 Y CB 0.968 39.491 38.460 0.105 0.000 1.172 17 Y HN 0.435 nan 8.280 nan 0.000 0.478 18 D N 1.678 122.366 120.400 0.479 0.000 2.283 18 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 18 D C -0.034 176.570 176.300 0.506 0.000 1.072 18 D CA 0.011 54.318 54.000 0.512 0.000 0.929 18 D CB 1.939 42.951 40.800 0.353 0.000 1.182 18 D HN 0.791 nan 8.370 nan 0.000 0.433 19 G N -0.415 108.681 108.800 0.493 0.000 2.687 19 G HA2 0.573 4.533 3.960 -0.000 0.000 0.301 19 G HA3 0.573 4.533 3.960 -0.000 0.000 0.301 19 G C -0.843 174.357 174.900 0.501 0.000 1.416 19 G CA -0.578 44.865 45.100 0.572 0.000 1.005 19 G HN 0.328 nan 8.290 nan 0.000 0.509 20 V N -0.399 119.762 119.914 0.411 0.000 3.078 20 V HA 0.902 5.021 4.120 -0.000 0.000 0.311 20 V C -1.321 174.891 176.094 0.197 0.000 1.138 20 V CA -1.379 61.016 62.300 0.158 0.000 1.007 20 V CB 1.918 33.686 31.823 -0.092 0.000 1.045 20 V HN 0.879 nan 8.190 nan 0.000 0.432 21 F N 2.419 122.179 119.950 -0.316 0.000 2.569 21 F HA 0.842 5.369 4.527 -0.000 0.000 0.312 21 F C -1.815 173.536 175.800 -0.749 0.000 1.109 21 F CA -0.953 56.786 58.000 -0.434 0.000 0.919 21 F CB 1.912 40.713 39.000 -0.332 0.000 1.211 21 F HN 0.591 nan 8.300 nan 0.000 0.446 22 Y N 3.740 123.151 120.300 -1.482 0.000 2.425 22 Y HA 0.369 4.919 4.550 -0.000 0.000 0.344 22 Y C -0.803 174.210 175.900 -1.478 0.000 0.969 22 Y CA -0.946 56.444 58.100 -1.183 0.000 1.052 22 Y CB 1.720 39.854 38.460 -0.544 0.000 1.215 22 Y HN 0.491 nan 8.280 nan 0.000 0.451 23 D N 2.557 122.414 120.400 -0.905 0.000 2.440 23 D HA 0.192 4.831 4.640 -0.000 0.000 0.239 23 D C -1.204 174.942 176.300 -0.257 0.000 1.084 23 D CA -0.311 53.422 54.000 -0.446 0.000 0.843 23 D CB 0.496 41.124 40.800 -0.287 0.000 1.097 23 D HN 0.613 nan 8.370 nan 0.000 0.531 24 H N 3.409 122.542 119.070 0.106 0.000 2.505 24 H HA 0.149 4.705 4.556 -0.000 0.000 0.338 24 H C -1.073 174.377 175.328 0.203 0.000 1.057 24 H CA -0.501 55.628 56.048 0.135 0.000 1.202 24 H CB 1.439 31.233 29.762 0.055 0.000 1.466 24 H HN 0.415 nan 8.280 nan 0.000 0.499 25 Y N 5.307 125.787 120.300 0.298 0.000 2.342 25 Y HA 0.115 4.665 4.550 -0.000 0.000 0.338 25 Y C 0.368 176.420 175.900 0.253 0.000 0.965 25 Y CA -0.536 57.719 58.100 0.259 0.000 1.159 25 Y CB -0.001 38.749 38.460 0.484 0.000 1.157 25 Y HN 0.780 nan 8.280 nan 0.000 0.486 26 N N 2.119 120.605 118.700 -0.357 0.000 1.191 26 N HA -0.306 4.433 4.740 -0.000 0.000 0.120 26 N C 0.145 175.623 175.510 -0.052 0.000 0.826 26 N CA 1.901 54.780 53.050 -0.286 0.000 0.876 26 N CB -0.865 37.446 38.487 -0.293 0.000 1.050 26 N HN 0.842 nan 8.380 nan 0.000 0.603 27 D N 0.664 121.083 120.400 0.032 0.000 2.342 27 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 27 D C -0.294 176.143 176.300 0.229 0.000 1.101 27 D CA 0.395 54.441 54.000 0.077 0.000 0.837 27 D CB -0.180 40.694 40.800 0.125 0.000 0.938 27 D HN 0.269 nan 8.370 nan 0.000 0.508 28 Q N 0.987 121.001 119.800 0.356 0.000 2.296 28 Q HA 0.262 4.602 4.340 -0.000 0.000 0.257 28 Q C -0.236 176.063 176.000 0.498 0.000 0.942 28 Q CA -0.918 55.167 55.803 0.469 0.000 0.939 28 Q CB 2.095 31.218 28.738 0.640 0.000 1.198 28 Q HN 0.252 nan 8.270 nan 0.000 0.429 29 L N 3.547 124.974 121.223 0.340 0.000 2.462 29 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 29 L C 0.352 177.306 176.870 0.140 0.000 1.166 29 L CA 0.635 55.492 54.840 0.028 0.000 0.880 29 L CB 0.684 42.618 42.059 -0.208 0.000 1.142 29 L HN 0.497 nan 8.230 nan 0.000 0.473 30 V N 2.907 122.831 119.914 0.016 0.000 2.908 30 V HA 0.263 4.383 4.120 -0.000 0.000 0.240 30 V C 0.563 176.668 176.094 0.019 0.000 1.117 30 V CA 0.888 63.157 62.300 -0.052 0.000 1.133 30 V CB 0.441 32.149 31.823 -0.193 0.000 0.857 30 V HN 0.883 nan 8.190 nan 0.000 0.478 31 T N 0.733 115.274 114.554 -0.021 0.000 2.993 31 T HA 0.425 4.774 4.350 -0.000 0.000 0.312 31 T C -1.082 173.548 174.700 -0.116 0.000 1.115 31 T CA -0.556 61.544 62.100 0.001 0.000 1.027 31 T CB 2.698 71.533 68.868 -0.056 0.000 1.116 31 T HN 0.201 nan 8.240 nan 0.000 0.464 32 K N 3.198 123.583 120.400 -0.025 0.000 2.397 32 K HA 0.768 5.088 4.320 -0.000 0.000 0.253 32 K C -1.555 174.928 176.600 -0.195 0.000 0.932 32 K CA -0.728 55.446 56.287 -0.188 0.000 0.795 32 K CB 1.243 33.707 32.500 -0.060 0.000 1.159 32 K HN 0.564 nan 8.250 nan 0.000 0.424 33 I N 2.628 123.012 120.570 -0.311 0.000 2.582 33 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 33 I C -0.831 174.985 176.117 -0.502 0.000 1.066 33 I CA -0.690 60.366 61.300 -0.406 0.000 1.053 33 I CB 2.426 40.111 38.000 -0.525 0.000 1.241 33 I HN 0.738 nan 8.210 nan 0.000 0.421 34 S N 3.915 119.338 115.700 -0.463 0.000 2.569 34 S HA 0.472 4.942 4.470 -0.000 0.000 0.280 34 S C -1.082 173.378 174.600 -0.233 0.000 1.111 34 S CA -0.776 57.268 58.200 -0.260 0.000 0.887 34 S CB 1.657 64.796 63.200 -0.103 0.000 1.095 34 S HN 0.489 nan 8.310 nan 0.000 0.476 35 Y N 3.121 123.334 120.300 -0.146 0.000 2.436 35 Y HA 0.310 4.859 4.550 -0.000 0.000 0.336 35 Y C 0.394 176.121 175.900 -0.289 0.000 1.049 35 Y CA -0.331 57.628 58.100 -0.234 0.000 1.294 35 Y CB 0.426 38.552 38.460 -0.557 0.000 1.179 35 Y HN 0.836 nan 8.280 nan 0.000 0.520 36 N N 5.501 123.772 118.700 -0.715 0.000 2.406 36 N HA -0.012 4.728 4.740 -0.000 0.000 0.251 36 N C 0.726 175.768 175.510 -0.781 0.000 1.069 36 N CA 0.176 52.907 53.050 -0.531 0.000 0.947 36 N CB 0.217 38.517 38.487 -0.313 0.000 1.111 36 N HN 0.829 nan 8.380 nan 0.000 0.497 37 H N 2.216 121.104 119.070 -0.305 0.000 2.457 37 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 37 H C 1.129 176.380 175.328 -0.127 0.000 1.064 37 H CA 0.985 56.946 56.048 -0.144 0.000 1.330 37 H CB 0.619 30.407 29.762 0.043 0.000 1.395 37 H HN 0.713 nan 8.280 nan 0.000 0.541 38 E N 0.280 120.452 120.200 -0.047 0.000 2.016 38 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 38 E C 1.730 178.245 176.600 -0.141 0.000 0.985 38 E CA 1.350 57.714 56.400 -0.059 0.000 0.802 38 E CB 0.310 29.976 29.700 -0.057 0.000 0.762 38 E HN 0.217 nan 8.360 nan 0.000 0.448 39 T N 0.160 114.559 114.554 -0.259 0.000 2.985 39 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 39 T C 0.337 174.773 174.700 -0.439 0.000 1.076 39 T CA 0.498 62.356 62.100 -0.402 0.000 1.135 39 T CB 0.111 68.598 68.868 -0.636 0.000 0.890 39 T HN 0.129 nan 8.240 nan 0.000 0.480 40 R N 1.369 121.596 120.500 -0.456 0.000 3.762 40 R HA -0.112 4.228 4.340 -0.000 0.000 0.328 40 R C -0.106 176.105 176.300 -0.148 0.000 1.164 40 R CA 0.894 56.812 56.100 -0.302 0.000 0.861 40 R CB -2.973 27.322 30.300 -0.009 0.000 1.408 40 R HN 0.915 nan 8.270 nan 0.000 0.502 41 H N -4.395 114.441 119.070 -0.390 0.000 2.981 41 H HA 0.621 5.177 4.556 -0.000 0.000 0.327 41 H C 0.144 175.371 175.328 -0.168 0.000 1.342 41 H CA -0.709 55.296 56.048 -0.072 0.000 1.123 41 H CB 1.212 30.977 29.762 0.004 0.000 1.851 41 H HN 0.102 nan 8.280 nan 0.000 0.531 42 G N 0.364 109.284 108.800 0.199 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 -0.755 174.002 174.900 -0.239 0.000 1.197 42 G CA -0.626 44.394 45.100 -0.134 0.000 0.870 42 G HN 0.656 nan 8.290 nan 0.000 0.548 43 N N -0.820 117.707 118.700 -0.288 0.000 2.235 43 N HA 0.287 5.027 4.740 -0.000 0.000 0.293 43 N C -0.843 174.538 175.510 -0.215 0.000 1.083 43 N CA -0.504 52.428 53.050 -0.196 0.000 0.801 43 N CB 2.459 40.882 38.487 -0.106 0.000 1.559 43 N HN 0.198 nan 8.380 nan 0.000 0.472 44 V N 2.952 122.774 119.914 -0.153 0.000 2.455 44 V HA 0.138 4.258 4.120 -0.000 0.000 0.273 44 V C 1.116 177.162 176.094 -0.079 0.000 1.045 44 V CA -0.187 62.043 62.300 -0.116 0.000 0.976 44 V CB 0.358 32.136 31.823 -0.074 0.000 0.993 44 V HN 0.558 nan 8.190 nan 0.000 0.475 45 N N 3.493 122.161 118.700 -0.054 0.000 2.402 45 N HA 0.121 4.861 4.740 -0.000 0.000 0.174 45 N C -0.086 175.478 175.510 0.091 0.000 1.027 45 N CA 0.639 53.693 53.050 0.006 0.000 0.891 45 N CB 0.593 39.086 38.487 0.009 0.000 1.016 45 N HN 0.598 nan 8.380 nan 0.000 0.439 46 F N 0.532 120.441 119.950 -0.069 0.000 2.578 46 F HA 0.562 5.089 4.527 -0.000 0.000 0.311 46 F C -1.132 174.633 175.800 -0.059 0.000 1.094 46 F CA -1.101 56.869 58.000 -0.049 0.000 0.923 46 F CB 1.839 40.819 39.000 -0.033 0.000 1.230 46 F HN -0.317 nan 8.300 nan 0.000 0.450 47 R N 4.006 123.968 120.500 -0.898 0.000 2.512 47 R HA 0.699 5.038 4.340 -0.000 0.000 0.291 47 R C -1.556 174.265 176.300 -0.797 0.000 1.097 47 R CA -0.370 55.412 56.100 -0.530 0.000 0.940 47 R CB 1.388 31.530 30.300 -0.264 0.000 1.198 47 R HN 0.853 nan 8.270 nan 0.000 0.429 48 A N 3.114 125.656 122.820 -0.463 0.000 2.540 48 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 48 A C 0.819 178.170 177.584 -0.389 0.000 1.061 48 A CA 0.464 52.264 52.037 -0.394 0.000 0.758 48 A CB 0.156 18.790 19.000 -0.610 0.000 0.991 48 A HN 0.948 nan 8.150 nan 0.000 0.502 49 D N 2.572 122.853 120.400 -0.197 0.000 2.221 49 D HA -0.210 4.430 4.640 -0.000 0.000 0.204 49 D C 1.340 177.659 176.300 0.032 0.000 0.982 49 D CA 1.677 55.639 54.000 -0.064 0.000 0.857 49 D CB -0.310 40.517 40.800 0.044 0.000 0.934 49 D HN 0.925 nan 8.370 nan 0.000 0.475 50 W N -0.053 121.303 121.300 0.093 0.000 3.139 50 W HA 0.265 4.925 4.660 -0.001 0.000 0.260 50 W C -0.182 176.411 176.519 0.123 0.000 1.312 50 W CA -0.905 56.497 57.345 0.095 0.000 1.606 50 W CB -0.799 28.730 29.460 0.114 0.000 1.118 50 W HN -0.272 nan 8.180 nan 0.000 0.675 51 F N 4.467 124.181 119.950 -0.393 0.000 2.350 51 F HA 0.330 4.857 4.527 -0.000 0.000 0.365 51 F C 0.087 175.749 175.800 -0.230 0.000 1.122 51 F CA -1.345 56.422 58.000 -0.387 0.000 1.139 51 F CB 0.262 38.810 39.000 -0.754 0.000 1.220 51 F HN -0.235 nan 8.300 nan 0.000 0.499 52 N N 7.353 125.711 118.700 -0.571 0.000 2.469 52 N HA 0.041 4.781 4.740 -0.000 0.000 0.239 52 N C 1.207 176.230 175.510 -0.811 0.000 1.053 52 N CA 0.020 52.778 53.050 -0.487 0.000 0.937 52 N CB 0.613 38.935 38.487 -0.275 0.000 1.163 52 N HN 0.957 nan 8.380 nan 0.000 0.509 53 I N 2.699 122.813 120.570 -0.761 0.000 2.657 53 I HA -0.242 3.928 4.170 -0.000 0.000 0.261 53 I C 1.376 177.254 176.117 -0.398 0.000 1.212 53 I CA 0.897 61.799 61.300 -0.663 0.000 1.453 53 I CB 0.244 38.112 38.000 -0.220 0.000 1.092 53 I HN 0.447 nan 8.210 nan 0.000 0.452 54 S N 0.243 115.753 115.700 -0.316 0.000 2.461 54 S HA 0.013 4.482 4.470 -0.000 0.000 0.228 54 S C 1.683 176.161 174.600 -0.204 0.000 1.005 54 S CA 0.551 58.625 58.200 -0.211 0.000 0.942 54 S CB -0.121 62.982 63.200 -0.161 0.000 0.776 54 S HN 0.457 nan 8.310 nan 0.000 0.514 55 R N 0.788 121.128 120.500 -0.266 0.000 2.334 55 R HA 0.220 4.560 4.340 -0.000 0.000 0.220 55 R C 0.276 176.467 176.300 -0.181 0.000 0.917 55 R CA 0.095 56.075 56.100 -0.199 0.000 1.073 55 R CB 0.219 30.407 30.300 -0.187 0.000 1.056 55 R HN 0.078 nan 8.270 nan 0.000 0.506 56 S N 0.932 116.502 115.700 -0.217 0.000 2.060 56 S HA 0.276 4.745 4.470 -0.000 0.000 0.156 56 S C -2.042 172.538 174.600 -0.032 0.000 1.690 56 S CA -1.674 56.481 58.200 -0.076 0.000 1.238 56 S CB 0.823 63.981 63.200 -0.070 0.000 1.150 56 S HN -0.069 nan 8.310 nan 0.000 0.437 57 P HA -0.141 nan 4.420 nan 0.000 0.218 57 P C 0.679 177.815 177.300 -0.273 0.000 1.146 57 P CA 1.245 64.206 63.100 -0.232 0.000 0.820 57 P CB 0.007 31.495 31.700 -0.353 0.000 0.778 58 H N -2.730 116.424 119.070 0.140 0.000 2.529 58 H HA 0.206 4.761 4.556 -0.000 0.000 0.277 58 H C 0.167 175.687 175.328 0.320 0.000 1.004 58 H CA 0.463 56.636 56.048 0.208 0.000 1.167 58 H CB -0.243 29.640 29.762 0.201 0.000 1.445 58 H HN 0.066 nan 8.280 nan 0.000 0.554 59 T N 3.870 118.629 114.554 0.341 0.000 2.780 59 T HA 0.194 4.544 4.350 -0.000 0.000 0.294 59 T C -2.193 172.540 174.700 0.054 0.000 0.949 59 T CA -1.260 61.048 62.100 0.347 0.000 1.074 59 T CB 1.450 70.515 68.868 0.328 0.000 0.910 59 T HN 0.070 nan 8.240 nan 0.000 0.501 60 P HA 0.133 nan 4.420 nan 0.000 0.263 60 P C 0.523 177.659 177.300 -0.273 0.000 1.175 60 P CA 0.091 63.113 63.100 -0.131 0.000 0.761 60 P CB 0.348 31.965 31.700 -0.137 0.000 0.794 61 G N 1.853 110.544 108.800 -0.181 0.000 2.563 61 G HA2 0.229 4.189 3.960 -0.000 0.000 0.283 61 G HA3 0.229 4.189 3.960 -0.000 0.000 0.283 61 G C -0.279 174.522 174.900 -0.166 0.000 1.309 61 G CA -0.635 44.363 45.100 -0.171 0.000 1.022 61 G HN 0.615 nan 8.290 nan 0.000 0.501 62 N N 0.172 118.802 118.700 -0.116 0.000 2.738 62 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 62 N C -0.593 174.894 175.510 -0.038 0.000 1.047 62 N CA 1.052 54.056 53.050 -0.075 0.000 0.707 62 N CB -1.337 37.102 38.487 -0.079 0.000 0.937 62 N HN 0.692 nan 8.380 nan 0.000 0.545 63 D N -0.759 119.615 120.400 -0.043 0.000 2.803 63 D HA -0.258 4.382 4.640 -0.000 0.000 0.233 63 D C -0.199 176.214 176.300 0.188 0.000 1.182 63 D CA 1.142 55.191 54.000 0.082 0.000 0.726 63 D CB -1.290 39.533 40.800 0.038 0.000 0.987 63 D HN 0.641 nan 8.370 nan 0.000 0.412 64 Y N -1.495 118.687 120.300 -0.198 0.000 3.721 64 Y HA -0.381 4.169 4.550 -0.000 0.000 0.218 64 Y C 0.946 176.805 175.900 -0.069 0.000 1.188 64 Y CA 0.885 58.824 58.100 -0.268 0.000 1.607 64 Y CB -2.844 35.121 38.460 -0.826 0.000 1.496 64 Y HN 0.515 nan 8.280 nan 0.000 0.626 65 N N -2.694 116.003 118.700 -0.006 0.000 2.721 65 N HA -0.305 4.434 4.740 -0.000 0.000 0.249 65 N C 0.900 176.540 175.510 0.216 0.000 1.072 65 N CA 0.617 53.620 53.050 -0.079 0.000 0.710 65 N CB -1.197 36.982 38.487 -0.514 0.000 0.993 65 N HN 0.574 nan 8.380 nan 0.000 0.547 66 F N 1.341 121.383 119.950 0.153 0.000 2.075 66 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 66 F C 2.020 177.975 175.800 0.258 0.000 1.113 66 F CA 1.698 59.848 58.000 0.250 0.000 1.218 66 F CB -0.069 38.996 39.000 0.109 0.000 0.984 66 F HN 0.160 nan 8.300 nan 0.000 0.472 67 N N 0.313 119.190 118.700 0.295 0.000 2.104 67 N HA -0.262 4.477 4.740 -0.000 0.000 0.190 67 N C 1.887 177.433 175.510 0.061 0.000 1.024 67 N CA 1.766 54.944 53.050 0.213 0.000 0.853 67 N CB -1.174 37.453 38.487 0.234 0.000 1.008 67 N HN 0.442 nan 8.380 nan 0.000 0.424 68 F N 0.441 120.318 119.950 -0.122 0.000 2.046 68 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 68 F C 2.099 177.693 175.800 -0.345 0.000 1.123 68 F CA 1.563 59.403 58.000 -0.268 0.000 1.199 68 F CB -0.637 38.106 39.000 -0.429 0.000 0.972 68 F HN 0.022 nan 8.300 nan 0.000 0.474 69 W N -1.076 120.078 121.300 -0.243 0.000 2.355 69 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 69 W C 2.525 178.751 176.519 -0.488 0.000 1.206 69 W CA 1.476 58.547 57.345 -0.457 0.000 1.284 69 W CB -1.185 27.957 29.460 -0.530 0.000 1.145 69 W HN 0.221 nan 8.180 nan 0.000 0.502 70 Y N 1.096 121.150 120.300 -0.409 0.000 2.081 70 Y HA -0.391 4.158 4.550 -0.000 0.000 0.280 70 Y C 2.736 178.414 175.900 -0.371 0.000 1.163 70 Y CA 2.409 60.219 58.100 -0.482 0.000 1.135 70 Y CB -1.171 36.863 38.460 -0.711 0.000 0.970 70 Y HN -0.104 nan 8.280 nan 0.000 0.498 71 S N -0.307 115.142 115.700 -0.418 0.000 2.353 71 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 71 S C 2.024 176.337 174.600 -0.479 0.000 1.035 71 S CA 1.548 59.484 58.200 -0.440 0.000 1.025 71 S CB -0.884 62.182 63.200 -0.224 0.000 0.902 71 S HN 0.481 nan 8.310 nan 0.000 0.440 72 L N 1.140 122.048 121.223 -0.524 0.000 2.141 72 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 72 L C 2.228 178.920 176.870 -0.297 0.000 1.094 72 L CA 1.726 56.294 54.840 -0.453 0.000 0.763 72 L CB -0.591 41.052 42.059 -0.694 0.000 0.908 72 L HN 0.412 nan 8.230 nan 0.000 0.437 73 M N -1.164 118.264 119.600 -0.287 0.000 2.288 73 M HA -0.146 4.334 4.480 -0.000 0.000 0.266 73 M C 2.231 178.345 176.300 -0.309 0.000 1.072 73 M CA 1.260 56.437 55.300 -0.205 0.000 1.132 73 M CB -0.273 32.244 32.600 -0.138 0.000 1.386 73 M HN 0.193 nan 8.290 nan 0.000 0.432 74 K N 0.980 121.068 120.400 -0.520 0.000 2.026 74 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 74 K C 1.877 178.172 176.600 -0.508 0.000 1.048 74 K CA 1.692 57.584 56.287 -0.658 0.000 0.929 74 K CB -0.105 31.853 32.500 -0.903 0.000 0.713 74 K HN 0.305 nan 8.250 nan 0.000 0.439 75 E N -0.287 119.681 120.200 -0.386 0.000 2.058 75 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 75 E C 1.629 178.115 176.600 -0.190 0.000 0.997 75 E CA 1.917 58.160 56.400 -0.263 0.000 0.801 75 E CB -0.021 29.554 29.700 -0.208 0.000 0.746 75 E HN 0.337 nan 8.360 nan 0.000 0.450 76 T N 1.639 116.095 114.554 -0.164 0.000 2.788 76 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 76 T C 1.742 176.395 174.700 -0.078 0.000 1.044 76 T CA 1.109 63.151 62.100 -0.098 0.000 1.139 76 T CB -0.252 68.571 68.868 -0.076 0.000 0.867 76 T HN 0.115 nan 8.240 nan 0.000 0.454 77 L N 1.445 122.607 121.223 -0.103 0.000 2.056 77 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 77 L C 2.233 179.102 176.870 -0.002 0.000 1.078 77 L CA 1.711 56.535 54.840 -0.027 0.000 0.749 77 L CB -0.775 41.294 42.059 0.016 0.000 0.901 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 E N -0.653 119.495 120.200 -0.086 0.000 2.051 78 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 78 E C 1.980 178.574 176.600 -0.011 0.000 0.991 78 E CA 1.362 57.742 56.400 -0.033 0.000 0.799 78 E CB -0.102 29.526 29.700 -0.119 0.000 0.748 78 E HN 0.519 nan 8.360 nan 0.000 0.449 79 E N 0.743 120.921 120.200 -0.035 0.000 2.051 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 79 E C 2.222 178.821 176.600 -0.002 0.000 0.991 79 E CA 0.809 57.197 56.400 -0.020 0.000 0.799 79 E CB -0.301 29.382 29.700 -0.028 0.000 0.748 79 E HN 0.369 nan 8.360 nan 0.000 0.449 80 I N 1.800 122.372 120.570 0.003 0.000 2.335 80 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 80 I C 1.624 177.756 176.117 0.024 0.000 1.129 80 I CA 0.871 62.181 61.300 0.016 0.000 1.402 80 I CB -0.278 37.736 38.000 0.022 0.000 1.069 80 I HN 0.022 nan 8.210 nan 0.000 0.424 81 N N 0.759 119.479 118.700 0.034 0.000 2.515 81 N HA -0.065 4.674 4.740 -0.000 0.000 0.185 81 N C 1.529 177.056 175.510 0.029 0.000 1.109 81 N CA 0.609 53.683 53.050 0.041 0.000 0.903 81 N CB 0.032 38.559 38.487 0.067 0.000 0.969 81 N HN 0.412 nan 8.380 nan 0.000 0.450 82 K N 0.530 120.942 120.400 0.021 0.000 2.025 82 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 82 K C 0.647 177.253 176.600 0.009 0.000 1.049 82 K CA 0.496 56.791 56.287 0.014 0.000 0.933 82 K CB -0.082 32.422 32.500 0.007 0.000 0.714 82 K HN 0.023 nan 8.250 nan 0.000 0.438 83 N N 2.353 121.057 118.700 0.006 0.000 2.402 83 N HA -0.081 4.658 4.740 -0.000 0.000 0.259 83 N C 0.053 175.567 175.510 0.007 0.000 1.167 83 N CA 0.348 53.400 53.050 0.003 0.000 0.949 83 N CB 0.610 39.096 38.487 -0.002 0.000 1.212 83 N HN 0.069 nan 8.380 nan 0.000 0.493 84 D N 1.636 122.040 120.400 0.007 0.000 2.393 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.220 84 D C 0.654 176.959 176.300 0.008 0.000 0.974 84 D CA 0.776 54.781 54.000 0.009 0.000 0.931 84 D CB 0.332 41.136 40.800 0.007 0.000 0.889 84 D HN 0.629 nan 8.370 nan 0.000 0.512 85 S N -1.986 113.717 115.700 0.005 0.000 2.575 85 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 85 S C 1.345 175.948 174.600 0.005 0.000 0.966 85 S CA 0.026 58.228 58.200 0.003 0.000 0.911 85 S CB 0.699 63.898 63.200 -0.002 0.000 0.780 85 S HN 0.029 nan 8.310 nan 0.000 0.514 86 T N 0.541 115.101 114.554 0.010 0.000 2.964 86 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 86 T C 0.312 175.025 174.700 0.022 0.000 0.982 86 T CA -0.491 61.618 62.100 0.015 0.000 0.959 86 T CB -0.029 68.849 68.868 0.016 0.000 1.141 86 T HN 0.434 nan 8.240 nan 0.000 0.494 87 K N 2.948 123.361 120.400 0.023 0.000 2.454 87 K HA -0.093 4.227 4.320 -0.000 0.000 0.261 87 K C -0.964 175.655 176.600 0.032 0.000 1.053 87 K CA 0.850 57.154 56.287 0.029 0.000 1.159 87 K CB -0.012 32.501 32.500 0.023 0.000 0.786 87 K HN 0.156 nan 8.250 nan 0.000 0.485 88 T N 3.384 117.963 114.554 0.042 0.000 2.906 88 T HA 0.172 4.521 4.350 -0.000 0.000 0.295 88 T C 0.884 175.614 174.700 0.050 0.000 1.075 88 T CA -0.796 61.332 62.100 0.046 0.000 1.005 88 T CB 1.848 70.748 68.868 0.052 0.000 1.136 88 T HN 0.582 nan 8.240 nan 0.000 0.498 89 T N 1.626 116.208 114.554 0.046 0.000 2.812 89 T HA 0.063 4.413 4.350 -0.000 0.000 0.264 89 T C 1.053 175.792 174.700 0.065 0.000 1.042 89 T CA 1.000 63.125 62.100 0.042 0.000 1.140 89 T CB -0.063 68.829 68.868 0.039 0.000 0.870 89 T HN 0.782 nan 8.240 nan 0.000 0.445 90 S N -0.436 115.313 115.700 0.080 0.000 2.671 90 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 90 S C -1.792 172.866 174.600 0.096 0.000 1.165 90 S CA -1.105 57.157 58.200 0.103 0.000 0.822 90 S CB 2.050 65.316 63.200 0.110 0.000 1.150 90 S HN 0.112 nan 8.310 nan 0.000 0.479 91 L N 0.769 122.052 121.223 0.100 0.000 2.431 91 L HA 0.845 5.184 4.340 -0.000 0.000 0.266 91 L C -1.107 175.820 176.870 0.096 0.000 0.978 91 L CA 0.063 54.952 54.840 0.080 0.000 0.822 91 L CB 2.186 44.273 42.059 0.046 0.000 1.310 91 L HN 0.923 nan 8.230 nan 0.000 0.409 92 S N 3.857 119.615 115.700 0.097 0.000 2.536 92 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 92 S C -1.470 173.174 174.600 0.072 0.000 1.101 92 S CA -0.432 57.834 58.200 0.111 0.000 0.950 92 S CB 1.840 65.117 63.200 0.128 0.000 1.056 92 S HN 0.570 nan 8.310 nan 0.000 0.481 93 L N 4.537 125.803 121.223 0.072 0.000 2.295 93 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 93 L C -1.416 175.478 176.870 0.040 0.000 1.018 93 L CA -0.345 54.487 54.840 -0.013 0.000 0.841 93 L CB 0.343 42.271 42.059 -0.218 0.000 1.218 93 L HN 0.485 nan 8.230 nan 0.000 0.424 94 I N 4.413 124.896 120.570 -0.144 0.000 2.312 94 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 94 I C 0.294 176.394 176.117 -0.028 0.000 1.008 94 I CA -0.134 61.058 61.300 -0.180 0.000 1.226 94 I CB 0.948 38.550 38.000 -0.664 0.000 1.371 94 I HN 0.597 nan 8.210 nan 0.000 0.468 95 T N 3.726 118.418 114.554 0.230 0.000 2.900 95 T HA 0.870 5.219 4.350 -0.000 0.000 0.303 95 T C -0.406 174.289 174.700 -0.008 0.000 1.142 95 T CA -0.184 62.014 62.100 0.164 0.000 1.007 95 T CB 1.997 70.994 68.868 0.214 0.000 1.156 95 T HN 1.030 nan 8.240 nan 0.000 0.490 96 G N 0.694 109.069 108.800 -0.709 0.000 2.327 96 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 96 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 96 G C -0.753 173.571 174.900 -0.960 0.000 1.290 96 G CA 0.061 44.766 45.100 -0.659 0.000 0.857 96 G HN 1.667 nan 8.290 nan 0.000 0.520 97 C N -1.821 117.235 119.300 -0.406 0.000 3.340 97 C HA 1.049 5.509 4.460 -0.000 0.000 0.333 97 C C -1.269 173.793 174.990 0.118 0.000 1.464 97 C CA -0.849 58.049 59.018 -0.200 0.000 1.337 97 C CB 0.880 28.422 27.740 -0.329 0.000 1.740 97 C HN 2.151 nan 8.230 nan 0.000 0.450 98 Y N -1.814 118.501 120.300 0.025 0.000 2.592 98 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 98 Y C -0.988 174.941 175.900 0.048 0.000 1.136 98 Y CA -0.911 57.210 58.100 0.034 0.000 1.042 98 Y CB 1.122 39.619 38.460 0.061 0.000 1.325 98 Y HN 0.811 nan 8.280 nan 0.000 0.457 99 E N 1.774 122.059 120.200 0.143 0.000 2.914 99 E HA 0.267 4.617 4.350 -0.000 0.000 0.246 99 E C -1.293 175.374 176.600 0.111 0.000 1.146 99 E CA -0.572 55.886 56.400 0.096 0.000 0.803 99 E CB 1.274 30.982 29.700 0.013 0.000 1.409 99 E HN 0.720 nan 8.360 nan 0.000 0.392 100 T N 1.751 116.429 114.554 0.208 0.000 2.891 100 T HA 0.395 4.745 4.350 -0.000 0.000 0.315 100 T C 0.735 175.480 174.700 0.075 0.000 1.054 100 T CA 0.290 62.425 62.100 0.058 0.000 0.958 100 T CB 0.936 69.813 68.868 0.014 0.000 1.008 100 T HN 0.717 nan 8.240 nan 0.000 0.521 101 G N 3.034 111.846 108.800 0.020 0.000 2.583 101 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 101 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 101 G C 0.879 175.875 174.900 0.160 0.000 1.203 101 G CA 0.275 45.428 45.100 0.090 0.000 0.987 101 G HN 0.603 nan 8.290 nan 0.000 0.554 102 L N 0.820 122.208 121.223 0.276 0.000 2.217 102 L HA 0.213 4.553 4.340 -0.000 0.000 0.211 102 L C 1.598 178.635 176.870 0.279 0.000 1.107 102 L CA 0.239 55.248 54.840 0.282 0.000 0.783 102 L CB -0.505 41.786 42.059 0.387 0.000 0.919 102 L HN 0.299 nan 8.230 nan 0.000 0.442 103 L N 0.516 121.820 121.223 0.135 0.000 2.452 103 L HA 0.206 4.546 4.340 -0.000 0.000 0.267 103 L C -0.554 176.480 176.870 0.273 0.000 1.188 103 L CA -0.015 54.856 54.840 0.052 0.000 0.821 103 L CB 0.380 42.325 42.059 -0.191 0.000 1.102 103 L HN -0.019 nan 8.230 nan 0.000 0.470 104 F N -0.346 119.563 119.950 -0.069 0.000 2.672 104 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 104 F C -0.417 174.991 175.800 -0.654 0.000 1.113 104 F CA -0.562 57.175 58.000 -0.439 0.000 0.996 104 F CB 1.241 40.079 39.000 -0.269 0.000 1.286 104 F HN 0.590 nan 8.300 nan 0.000 0.441 105 G N 0.737 108.811 108.800 -1.211 0.000 2.488 105 G HA2 0.655 4.615 3.960 -0.000 0.000 0.301 105 G HA3 0.655 4.615 3.960 -0.000 0.000 0.301 105 G C -1.926 172.673 174.900 -0.500 0.000 1.339 105 G CA -0.398 44.294 45.100 -0.679 0.000 0.803 105 G HN 1.522 nan 8.290 nan 0.000 0.482 106 S N -1.384 114.242 115.700 -0.123 0.000 2.627 106 S HA 0.915 5.384 4.470 -0.000 0.000 0.283 106 S C -1.068 173.598 174.600 0.110 0.000 1.127 106 S CA -0.693 57.438 58.200 -0.115 0.000 0.863 106 S CB 1.993 65.060 63.200 -0.223 0.000 1.121 106 S HN 2.007 nan 8.310 nan 0.000 0.479 107 Y N -2.220 118.176 120.300 0.160 0.000 2.625 107 Y HA 0.899 5.449 4.550 -0.000 0.000 0.338 107 Y C -0.405 175.632 175.900 0.228 0.000 1.123 107 Y CA -0.928 57.316 58.100 0.240 0.000 1.046 107 Y CB 1.096 39.765 38.460 0.349 0.000 1.299 107 Y HN 1.177 nan 8.280 nan 0.000 0.464 108 G N 1.514 110.595 108.800 0.468 0.000 2.152 108 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 108 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 108 G C -2.191 172.959 174.900 0.416 0.000 1.307 108 G CA -0.673 44.616 45.100 0.316 0.000 1.289 108 G HN 1.084 nan 8.290 nan 0.000 0.612 109 Y N -0.315 120.184 120.300 0.330 0.000 2.615 109 Y HA 0.825 5.375 4.550 -0.000 0.000 0.341 109 Y C -1.242 174.809 175.900 0.251 0.000 1.089 109 Y CA -1.866 56.417 58.100 0.305 0.000 1.049 109 Y CB 1.636 40.239 38.460 0.239 0.000 1.296 109 Y HN 0.291 nan 8.280 nan 0.000 0.470 110 V N 2.562 122.709 119.914 0.388 0.000 2.384 110 V HA 0.395 4.514 4.120 -0.000 0.000 0.287 110 V C -0.566 175.670 176.094 0.236 0.000 1.020 110 V CA -0.657 61.751 62.300 0.181 0.000 0.850 110 V CB 1.073 32.883 31.823 -0.022 0.000 0.987 110 V HN 0.877 nan 8.190 nan 0.000 0.436 111 E N 2.871 123.217 120.200 0.243 0.000 2.281 111 E HA 0.762 5.112 4.350 -0.000 0.000 0.262 111 E C -0.910 175.777 176.600 0.144 0.000 0.933 111 E CA -0.776 55.765 56.400 0.235 0.000 0.809 111 E CB 2.353 32.272 29.700 0.365 0.000 1.242 111 E HN 0.401 nan 8.360 nan 0.000 0.418 112 T N -0.214 114.412 114.554 0.121 0.000 2.940 112 T HA 0.461 4.810 4.350 -0.000 0.000 0.288 112 T C 0.830 175.587 174.700 0.094 0.000 1.045 112 T CA 0.013 62.168 62.100 0.091 0.000 1.018 112 T CB 1.481 70.389 68.868 0.067 0.000 1.151 112 T HN 0.623 nan 8.240 nan 0.000 0.529 113 A N 1.291 124.159 122.820 0.080 0.000 2.070 113 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 113 A C 1.797 179.420 177.584 0.065 0.000 1.159 113 A CA 1.315 53.396 52.037 0.073 0.000 0.656 113 A CB -0.396 18.641 19.000 0.062 0.000 0.800 113 A HN 0.724 nan 8.150 nan 0.000 0.453 114 N N -0.395 118.340 118.700 0.059 0.000 2.422 114 N HA 0.253 4.993 4.740 -0.000 0.000 0.181 114 N C 0.831 176.374 175.510 0.055 0.000 1.080 114 N CA 1.098 54.177 53.050 0.049 0.000 0.893 114 N CB 0.434 38.943 38.487 0.037 0.000 0.973 114 N HN 0.614 nan 8.380 nan 0.000 0.456 115 G N 1.029 109.875 108.800 0.076 0.000 2.355 115 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.619 115 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.619 115 G C -3.111 171.837 174.900 0.080 0.000 1.337 115 G CA -1.112 44.041 45.100 0.089 0.000 0.993 115 G HN -0.132 nan 8.290 nan 0.000 0.599 116 P HA 0.154 nan 4.420 nan 0.000 0.263 116 P C 0.320 177.605 177.300 -0.025 0.000 1.175 116 P CA 0.170 63.242 63.100 -0.046 0.000 0.761 116 P CB 1.404 32.823 31.700 -0.468 0.000 0.794 117 L N 3.773 125.010 121.223 0.023 0.000 2.783 117 L HA 0.563 4.903 4.340 -0.000 0.000 0.174 117 L C 0.417 177.268 176.870 -0.032 0.000 1.235 117 L CA 1.055 55.904 54.840 0.015 0.000 0.862 117 L CB -0.584 41.481 42.059 0.010 0.000 1.249 117 L HN 0.505 nan 8.230 nan 0.000 0.518 118 A N -0.156 122.599 122.820 -0.109 0.000 2.475 118 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 118 A C -0.969 176.726 177.584 0.185 0.000 1.059 118 A CA -0.559 51.367 52.037 -0.186 0.000 0.710 118 A CB 1.256 19.693 19.000 -0.939 0.000 1.288 118 A HN 0.233 nan 8.150 nan 0.000 0.408 119 R N 1.382 121.999 120.500 0.195 0.000 2.445 119 R HA 0.495 4.835 4.340 -0.000 0.000 0.308 119 R C -1.771 174.538 176.300 0.015 0.000 0.961 119 R CA -0.452 55.752 56.100 0.173 0.000 0.862 119 R CB 0.993 31.275 30.300 -0.031 0.000 1.144 119 R HN 0.778 nan 8.270 nan 0.000 0.447 120 Y N 4.330 124.508 120.300 -0.204 0.000 2.350 120 Y HA 0.235 4.784 4.550 -0.000 0.000 0.340 120 Y C -0.766 174.930 175.900 -0.340 0.000 1.006 120 Y CA -0.239 57.540 58.100 -0.534 0.000 1.166 120 Y CB 0.591 38.643 38.460 -0.679 0.000 1.168 120 Y HN 0.552 nan 8.280 nan 0.000 0.502 121 H N 5.039 123.738 119.070 -0.618 0.000 2.556 121 H HA 0.134 4.689 4.556 -0.000 0.000 0.310 121 H C 1.035 176.059 175.328 -0.506 0.000 1.057 121 H CA -0.059 55.770 56.048 -0.365 0.000 1.264 121 H CB 1.877 31.530 29.762 -0.182 0.000 1.404 121 H HN 0.822 nan 8.280 nan 0.000 0.462 122 T N 2.829 117.366 114.554 -0.029 0.000 2.759 122 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 122 T C 2.068 176.794 174.700 0.043 0.000 1.042 122 T CA 1.683 63.839 62.100 0.093 0.000 1.140 122 T CB -0.064 68.972 68.868 0.279 0.000 0.864 122 T HN 0.823 nan 8.240 nan 0.000 0.455 123 G N 1.412 110.238 108.800 0.044 0.000 2.464 123 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 123 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 123 G C 1.243 176.138 174.900 -0.009 0.000 1.218 123 G CA 0.854 45.967 45.100 0.022 0.000 0.794 123 G HN 0.447 nan 8.290 nan 0.000 0.542 124 D N 0.822 121.208 120.400 -0.024 0.000 2.310 124 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 124 D C 0.477 176.777 176.300 -0.000 0.000 0.965 124 D CA 0.586 54.582 54.000 -0.007 0.000 0.879 124 D CB -0.015 40.792 40.800 0.010 0.000 0.921 124 D HN 0.321 nan 8.370 nan 0.000 0.510 125 K N 0.423 120.766 120.400 -0.094 0.000 3.150 125 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 125 K C 0.081 176.777 176.600 0.160 0.000 1.028 125 K CA 0.506 56.774 56.287 -0.032 0.000 0.753 125 K CB -1.185 31.381 32.500 0.110 0.000 1.288 125 K HN 0.458 nan 8.250 nan 0.000 0.473 126 R N -1.654 118.798 120.500 -0.080 0.000 2.741 126 R HA 0.458 4.797 4.340 -0.000 0.000 0.276 126 R C -1.276 175.046 176.300 0.036 0.000 1.028 126 R CA -1.119 55.143 56.100 0.270 0.000 0.865 126 R CB 0.624 31.072 30.300 0.247 0.000 1.268 126 R HN -0.099 nan 8.270 nan 0.000 0.475 127 F N 0.434 120.580 119.950 0.326 0.000 2.371 127 F HA 0.516 5.043 4.527 -0.000 0.000 0.329 127 F C 0.253 176.180 175.800 0.211 0.000 1.107 127 F CA 0.234 58.338 58.000 0.173 0.000 1.137 127 F CB 2.272 41.253 39.000 -0.031 0.000 1.214 127 F HN 0.414 nan 8.300 nan 0.000 0.536 128 T N 1.263 116.019 114.554 0.336 0.000 2.916 128 T HA 0.315 4.664 4.350 -0.000 0.000 0.298 128 T C -1.062 173.850 174.700 0.354 0.000 1.031 128 T CA -1.349 60.998 62.100 0.411 0.000 0.993 128 T CB 1.566 70.675 68.868 0.401 0.000 1.045 128 T HN 0.450 nan 8.240 nan 0.000 0.454 129 K N 2.350 123.054 120.400 0.507 0.000 2.561 129 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 129 K C 0.546 177.258 176.600 0.185 0.000 0.975 129 K CA 0.334 56.862 56.287 0.401 0.000 1.024 129 K CB 0.414 33.095 32.500 0.301 0.000 0.883 129 K HN 0.555 nan 8.250 nan 0.000 0.496 130 M N 0.978 120.635 119.600 0.095 0.000 2.337 130 M HA 0.052 4.532 4.480 -0.000 0.000 0.256 130 M C -0.374 175.911 176.300 -0.025 0.000 1.075 130 M CA 0.183 55.474 55.300 -0.016 0.000 1.024 130 M CB 0.794 33.309 32.600 -0.142 0.000 1.429 130 M HN 0.767 nan 8.290 nan 0.000 0.497 131 T N -1.168 113.401 114.554 0.025 0.000 2.906 131 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 131 T C 0.740 175.468 174.700 0.046 0.000 1.075 131 T CA -0.708 61.415 62.100 0.038 0.000 1.005 131 T CB 1.367 70.209 68.868 -0.043 0.000 1.136 131 T HN 0.275 nan 8.240 nan 0.000 0.498 132 H N 1.161 120.238 119.070 0.012 0.000 2.387 132 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 132 H C 1.668 177.005 175.328 0.016 0.000 1.099 132 H CA 1.290 57.347 56.048 0.014 0.000 1.315 132 H CB -0.164 29.600 29.762 0.003 0.000 1.380 132 H HN 0.313 nan 8.280 nan 0.000 0.513 133 K N 1.317 121.282 120.400 -0.724 0.000 2.173 133 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 133 K C 0.956 177.456 176.600 -0.167 0.000 1.046 133 K CA 1.166 57.182 56.287 -0.452 0.000 0.929 133 K CB -0.538 31.709 32.500 -0.421 0.000 0.720 133 K HN 0.805 nan 8.250 nan 0.000 0.453 134 G N -1.146 107.607 108.800 -0.078 0.000 2.728 134 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.294 134 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.294 134 G C -0.624 174.320 174.900 0.073 0.000 1.342 134 G CA -0.331 44.756 45.100 -0.022 0.000 0.866 134 G HN 0.471 nan 8.290 nan 0.000 0.534 135 F N -1.369 118.563 119.950 -0.030 0.000 2.591 135 F HA 0.789 5.315 4.527 -0.000 0.000 0.309 135 F C -2.268 173.511 175.800 -0.036 0.000 1.098 135 F CA -2.325 55.655 58.000 -0.033 0.000 0.937 135 F CB 1.450 40.435 39.000 -0.025 0.000 1.250 135 F HN 0.542 nan 8.300 nan 0.000 0.447 136 P HA 0.117 nan 4.420 nan 0.000 0.271 136 P C -1.100 176.250 177.300 0.083 0.000 1.233 136 P CA -0.238 62.871 63.100 0.015 0.000 0.764 136 P CB 1.089 32.810 31.700 0.034 0.000 0.825 137 K N 2.696 123.070 120.400 -0.044 0.000 2.121 137 K HA 0.265 4.585 4.320 -0.000 0.000 0.235 137 K C 0.419 177.026 176.600 0.012 0.000 1.200 137 K CA -0.297 55.998 56.287 0.013 0.000 1.115 137 K CB -0.096 32.356 32.500 -0.081 0.000 1.474 137 K HN 0.391 nan 8.250 nan 0.000 0.295 138 V N -2.085 117.852 119.914 0.039 0.000 3.160 138 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 138 V C 0.687 176.786 176.094 0.009 0.000 1.181 138 V CA -0.230 62.075 62.300 0.009 0.000 1.047 138 V CB 1.231 33.054 31.823 0.000 0.000 1.068 138 V HN 0.699 nan 8.190 nan 0.000 0.441 139 G N 2.232 111.029 108.800 -0.004 0.000 2.634 139 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.309 139 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.309 139 G C 0.854 175.786 174.900 0.053 0.000 1.265 139 G CA 1.819 46.916 45.100 -0.005 0.000 0.998 139 G HN 2.281 nan 8.290 nan 0.000 0.551 140 M N -0.088 119.554 119.600 0.070 0.000 2.686 140 M HA 0.415 4.895 4.480 -0.000 0.000 0.246 140 M C 1.850 178.311 176.300 0.267 0.000 1.096 140 M CA 1.498 56.931 55.300 0.221 0.000 1.076 140 M CB -0.193 32.549 32.600 0.236 0.000 1.504 140 M HN 0.297 nan 8.290 nan 0.000 0.524 141 L N 0.430 121.682 121.223 0.049 0.000 2.592 141 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 141 L C -0.016 176.900 176.870 0.077 0.000 1.127 141 L CA -0.114 54.688 54.840 -0.064 0.000 0.884 141 L CB -0.143 41.837 42.059 -0.131 0.000 1.065 141 L HN 0.285 nan 8.230 nan 0.000 0.457 142 T N -1.737 112.796 114.554 -0.035 0.000 2.908 142 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 142 T C 1.025 175.375 174.700 -0.584 0.000 1.034 142 T CA -0.559 61.404 62.100 -0.229 0.000 1.010 142 T CB 2.880 71.681 68.868 -0.112 0.000 1.068 142 T HN -0.343 nan 8.240 nan 0.000 0.481 143 V N 1.769 121.197 119.914 -0.811 0.000 2.913 143 V HA -0.102 4.018 4.120 -0.000 0.000 0.260 143 V C 2.390 178.271 176.094 -0.355 0.000 1.098 143 V CA 1.153 62.832 62.300 -1.035 0.000 1.121 143 V CB -0.656 30.761 31.823 -0.677 0.000 0.714 143 V HN 0.733 nan 8.190 nan 0.000 0.487 144 K N 0.347 120.619 120.400 -0.214 0.000 2.152 144 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 144 K C 1.152 177.741 176.600 -0.017 0.000 1.048 144 K CA 0.319 56.556 56.287 -0.083 0.000 0.933 144 K CB -0.621 31.839 32.500 -0.067 0.000 0.721 144 K HN 0.481 nan 8.250 nan 0.000 0.447 145 N N 1.719 120.424 118.700 0.008 0.000 2.412 145 N HA -0.093 4.646 4.740 -0.000 0.000 0.258 145 N C 0.985 176.576 175.510 0.136 0.000 1.236 145 N CA 0.540 53.640 53.050 0.083 0.000 0.882 145 N CB 1.171 39.740 38.487 0.138 0.000 1.066 145 N HN 0.059 nan 8.380 nan 0.000 0.465 146 T N 3.206 117.815 114.554 0.092 0.000 2.849 146 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 146 T C 1.596 176.367 174.700 0.118 0.000 1.066 146 T CA 1.088 63.242 62.100 0.089 0.000 1.130 146 T CB -0.053 68.845 68.868 0.050 0.000 0.864 146 T HN 0.549 nan 8.240 nan 0.000 0.481 147 L N -0.241 121.068 121.223 0.144 0.000 2.628 147 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 147 L C 2.016 179.015 176.870 0.215 0.000 1.137 147 L CA -0.381 54.553 54.840 0.157 0.000 0.909 147 L CB -0.341 41.806 42.059 0.146 0.000 1.137 147 L HN 0.472 nan 8.230 nan 0.000 0.470 148 W N 1.935 123.273 121.300 0.063 0.000 2.305 148 W HA -0.283 4.377 4.660 -0.000 0.000 0.308 148 W C 1.833 178.379 176.519 0.044 0.000 1.226 148 W CA 1.306 58.705 57.345 0.090 0.000 1.253 148 W CB 0.155 29.674 29.460 0.100 0.000 1.146 148 W HN 0.118 nan 8.180 nan 0.000 0.507 149 K N 0.384 120.775 120.400 -0.016 0.000 2.103 149 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 149 K C 1.365 177.750 176.600 -0.358 0.000 1.048 149 K CA 1.758 57.928 56.287 -0.195 0.000 0.930 149 K CB -1.041 31.407 32.500 -0.086 0.000 0.716 149 K HN 0.292 nan 8.250 nan 0.000 0.444 150 D N 0.389 120.579 120.400 -0.349 0.000 2.149 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 150 D C 2.065 177.958 176.300 -0.677 0.000 0.972 150 D CA 0.620 54.203 54.000 -0.696 0.000 0.835 150 D CB 0.015 40.403 40.800 -0.687 0.000 0.966 150 D HN -0.107 nan 8.370 nan 0.000 0.476 151 V N 1.573 121.289 119.914 -0.330 0.000 2.255 151 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 151 V C 2.435 178.277 176.094 -0.419 0.000 1.051 151 V CA 1.631 63.816 62.300 -0.191 0.000 1.018 151 V CB -0.399 31.365 31.823 -0.099 0.000 0.641 151 V HN 0.141 nan 8.190 nan 0.000 0.445 152 K N -0.007 119.969 120.400 -0.706 0.000 2.044 152 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 152 K C 2.279 178.680 176.600 -0.331 0.000 1.049 152 K CA 1.754 57.706 56.287 -0.558 0.000 0.927 152 K CB -0.461 31.735 32.500 -0.508 0.000 0.713 152 K HN 0.505 nan 8.250 nan 0.000 0.443 153 A N 0.454 123.050 122.820 -0.373 0.000 1.873 153 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 153 A C 1.995 179.505 177.584 -0.123 0.000 1.186 153 A CA 1.174 53.033 52.037 -0.297 0.000 0.616 153 A CB -0.805 17.913 19.000 -0.471 0.000 0.823 153 A HN 0.331 nan 8.150 nan 0.000 0.442 154 Y N -1.429 118.789 120.300 -0.136 0.000 2.153 154 Y HA -0.096 4.454 4.550 -0.000 0.000 0.289 154 Y C 2.396 178.400 175.900 0.174 0.000 1.127 154 Y CA 0.875 58.981 58.100 0.011 0.000 1.131 154 Y CB -0.142 38.276 38.460 -0.070 0.000 0.995 154 Y HN 0.375 nan 8.280 nan 0.000 0.505 155 L N 0.016 121.432 121.223 0.321 0.000 2.084 155 L HA 0.108 4.447 4.340 -0.000 0.000 0.202 155 L C 2.357 179.193 176.870 -0.056 0.000 1.074 155 L CA 2.070 56.981 54.840 0.118 0.000 0.757 155 L CB -1.207 40.825 42.059 -0.045 0.000 0.918 155 L HN 0.127 nan 8.230 nan 0.000 0.444 156 G N -0.746 107.878 108.800 -0.294 0.000 2.446 156 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 156 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 156 G C 1.494 176.482 174.900 0.147 0.000 1.168 156 G CA 0.647 45.701 45.100 -0.077 0.000 0.771 156 G HN 0.608 nan 8.290 nan 0.000 0.551 157 G N 0.313 109.189 108.800 0.127 0.000 2.446 157 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 157 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 157 G C 1.642 176.709 174.900 0.278 0.000 1.168 157 G CA 0.945 46.165 45.100 0.199 0.000 0.771 157 G HN 0.318 nan 8.290 nan 0.000 0.551 158 F N 1.358 121.384 119.950 0.127 0.000 2.126 158 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 158 F C 2.531 178.359 175.800 0.046 0.000 1.096 158 F CA 2.007 60.068 58.000 0.103 0.000 1.255 158 F CB -0.193 38.883 39.000 0.127 0.000 0.997 158 F HN 0.291 nan 8.300 nan 0.000 0.479 159 E N -1.608 118.662 120.200 0.118 0.000 2.152 159 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 159 E C 2.124 178.741 176.600 0.028 0.000 0.983 159 E CA 0.961 57.366 56.400 0.008 0.000 0.818 159 E CB -0.408 29.380 29.700 0.146 0.000 0.758 159 E HN 0.571 nan 8.360 nan 0.000 0.467 160 Y N -0.275 120.032 120.300 0.011 0.000 2.263 160 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 160 Y C 1.972 177.847 175.900 -0.042 0.000 1.130 160 Y CA 1.896 60.002 58.100 0.010 0.000 1.179 160 Y CB 0.335 38.822 38.460 0.044 0.000 0.998 160 Y HN 0.031 nan 8.280 nan 0.000 0.532 161 M N -3.341 116.208 119.600 -0.086 0.000 1.676 161 M HA 0.162 4.642 4.480 -0.000 0.000 0.298 161 M C 1.813 177.994 176.300 -0.199 0.000 0.889 161 M CA 0.886 56.064 55.300 -0.203 0.000 1.064 161 M CB -0.243 32.273 32.600 -0.139 0.000 2.082 161 M HN 0.085 nan 8.290 nan 0.000 0.762 162 G N 1.050 109.796 108.800 -0.090 0.000 2.574 162 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 162 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 162 G C 1.392 176.135 174.900 -0.262 0.000 1.173 162 G CA 1.488 46.565 45.100 -0.039 0.000 0.772 162 G HN 0.583 nan 8.290 nan 0.000 0.585 163 C N 1.153 119.948 119.300 -0.843 0.000 2.413 163 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 163 C C 3.587 178.310 174.990 -0.445 0.000 1.228 163 C CA 2.563 60.945 59.018 -1.060 0.000 1.731 163 C CB -1.100 25.701 27.740 -1.565 0.000 2.042 163 C HN 0.606 nan 8.230 nan 0.000 0.468 164 S N 0.425 115.899 115.700 -0.377 0.000 2.420 164 S HA -0.151 4.319 4.470 -0.000 0.000 0.237 164 S C 1.689 176.187 174.600 -0.169 0.000 1.023 164 S CA 1.976 60.031 58.200 -0.242 0.000 0.991 164 S CB -0.742 62.321 63.200 -0.229 0.000 0.792 164 S HN 0.711 nan 8.310 nan 0.000 0.488 165 L N 0.783 121.889 121.223 -0.196 0.000 2.127 165 L HA 0.157 4.497 4.340 -0.000 0.000 0.203 165 L C 3.192 180.081 176.870 0.033 0.000 1.080 165 L CA 0.889 55.627 54.840 -0.170 0.000 0.768 165 L CB -0.827 40.927 42.059 -0.509 0.000 0.924 165 L HN 0.437 nan 8.230 nan 0.000 0.444 166 A N 0.421 123.313 122.820 0.121 0.000 1.877 166 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 166 A C 2.273 180.106 177.584 0.415 0.000 1.186 166 A CA 1.674 53.939 52.037 0.379 0.000 0.620 166 A CB -0.833 18.476 19.000 0.515 0.000 0.822 166 A HN 0.388 nan 8.150 nan 0.000 0.443 167 I N -0.244 120.442 120.570 0.193 0.000 2.300 167 I HA -0.291 3.879 4.170 -0.000 0.000 0.252 167 I C 2.037 178.323 176.117 0.282 0.000 1.119 167 I CA 1.356 62.769 61.300 0.188 0.000 1.384 167 I CB -0.042 37.999 38.000 0.067 0.000 1.062 167 I HN 0.370 nan 8.210 nan 0.000 0.426 168 L N -0.044 121.301 121.223 0.205 0.000 2.156 168 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 168 L C 2.038 179.029 176.870 0.201 0.000 1.095 168 L CA 0.983 55.924 54.840 0.168 0.000 0.770 168 L CB -0.748 41.368 42.059 0.095 0.000 0.914 168 L HN 0.258 nan 8.230 nan 0.000 0.439 169 D N -0.635 119.928 120.400 0.271 0.000 2.149 169 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 169 D C 2.093 178.547 176.300 0.256 0.000 0.972 169 D CA 1.289 55.425 54.000 0.227 0.000 0.835 169 D CB -0.059 40.871 40.800 0.218 0.000 0.966 169 D HN 0.267 nan 8.370 nan 0.000 0.476 170 Y N 1.488 121.908 120.300 0.200 0.000 2.145 170 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 170 Y C 2.704 178.486 175.900 -0.195 0.000 1.145 170 Y CA 1.208 59.374 58.100 0.110 0.000 1.148 170 Y CB -0.614 37.771 38.460 -0.125 0.000 0.981 170 Y HN -0.012 nan 8.280 nan 0.000 0.507 171 Q N 0.708 120.498 119.800 -0.016 0.000 2.077 171 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 171 Q C 2.075 178.097 176.000 0.036 0.000 0.989 171 Q CA 2.166 57.981 55.803 0.020 0.000 0.853 171 Q CB -0.110 28.743 28.738 0.192 0.000 0.907 171 Q HN 0.425 nan 8.270 nan 0.000 0.418 172 K N -0.207 120.239 120.400 0.076 0.000 2.009 172 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 172 K C 2.060 178.695 176.600 0.058 0.000 1.049 172 K CA 1.934 58.258 56.287 0.063 0.000 0.929 172 K CB -0.153 32.386 32.500 0.066 0.000 0.714 172 K HN 0.356 nan 8.250 nan 0.000 0.440 173 M N -0.268 119.399 119.600 0.112 0.000 2.557 173 M HA -0.036 4.444 4.480 -0.000 0.000 0.259 173 M C 1.932 178.309 176.300 0.128 0.000 1.086 173 M CA 0.686 56.099 55.300 0.190 0.000 1.096 173 M CB 0.169 32.962 32.600 0.322 0.000 1.424 173 M HN 0.171 nan 8.290 nan 0.000 0.488 174 A N -0.036 122.702 122.820 -0.138 0.000 2.095 174 A HA -0.015 4.304 4.320 -0.000 0.000 0.212 174 A C 1.963 179.366 177.584 -0.301 0.000 1.162 174 A CA 0.512 52.180 52.037 -0.615 0.000 0.753 174 A CB -0.241 18.290 19.000 -0.782 0.000 0.840 174 A HN 0.360 nan 8.150 nan 0.000 0.468 175 K N -0.413 119.923 120.400 -0.107 0.000 2.037 175 K HA -0.295 4.025 4.320 -0.000 0.000 0.229 175 K C 1.741 178.307 176.600 -0.057 0.000 1.040 175 K CA 2.427 58.691 56.287 -0.038 0.000 0.981 175 K CB -0.686 31.812 32.500 -0.003 0.000 0.749 175 K HN 0.420 nan 8.250 nan 0.000 0.451 176 G N -0.459 108.303 108.800 -0.063 0.000 2.603 176 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 176 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 176 G C 0.812 175.659 174.900 -0.087 0.000 1.140 176 G CA 0.104 45.171 45.100 -0.054 0.000 0.800 176 G HN 0.288 nan 8.290 nan 0.000 0.533 177 K N 0.343 120.643 120.400 -0.167 0.000 2.476 177 K HA 0.284 4.604 4.320 -0.000 0.000 0.196 177 K C 0.318 176.775 176.600 -0.239 0.000 1.025 177 K CA -0.005 56.167 56.287 -0.191 0.000 1.138 177 K CB -0.060 32.328 32.500 -0.186 0.000 0.860 177 K HN 0.585 nan 8.250 nan 0.000 0.515 178 I N -3.645 116.800 120.570 -0.210 0.000 3.264 178 I HA 0.490 4.659 4.170 -0.000 0.000 0.315 178 I C -2.843 173.164 176.117 -0.182 0.000 1.154 178 I CA -3.211 58.000 61.300 -0.148 0.000 0.962 178 I CB 1.272 39.218 38.000 -0.089 0.000 1.265 178 I HN -0.293 nan 8.210 nan 0.000 0.463 179 P HA 0.025 nan 4.420 nan 0.000 0.261 179 P C -1.202 175.784 177.300 -0.523 0.000 1.173 179 P CA 0.073 62.801 63.100 -0.621 0.000 0.760 179 P CB 0.274 31.193 31.700 -1.302 0.000 0.783 180 K N 1.642 121.888 120.400 -0.258 0.000 2.219 180 K HA 0.236 4.556 4.320 -0.000 0.000 0.258 180 K C -0.372 176.284 176.600 0.094 0.000 1.008 180 K CA -0.621 55.635 56.287 -0.052 0.000 0.928 180 K CB 0.302 32.790 32.500 -0.021 0.000 0.983 180 K HN 0.226 nan 8.250 nan 0.000 0.484 181 D N 0.912 121.434 120.400 0.203 0.000 2.443 181 D HA 0.100 4.740 4.640 -0.000 0.000 0.239 181 D C -0.832 175.615 176.300 0.244 0.000 1.136 181 D CA 0.638 54.817 54.000 0.299 0.000 0.879 181 D CB 0.849 41.770 40.800 0.202 0.000 1.195 181 D HN 0.470 nan 8.370 nan 0.000 0.443 182 T N 1.677 116.419 114.554 0.313 0.000 2.937 182 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 182 T C -0.488 174.334 174.700 0.202 0.000 0.991 182 T CA -0.736 61.493 62.100 0.216 0.000 0.990 182 T CB 1.181 70.166 68.868 0.194 0.000 0.991 182 T HN 0.150 nan 8.240 nan 0.000 0.440 183 T N 6.685 121.319 114.554 0.133 0.000 2.851 183 T HA 0.359 4.708 4.350 -0.000 0.000 0.298 183 T C -1.874 172.851 174.700 0.041 0.000 0.977 183 T CA -0.842 61.311 62.100 0.088 0.000 1.126 183 T CB 0.614 69.527 68.868 0.075 0.000 0.916 183 T HN 0.377 nan 8.240 nan 0.000 0.529 184 P HA 0.337 nan 4.420 nan 0.000 0.279 184 P C -0.746 176.531 177.300 -0.038 0.000 1.276 184 P CA -0.537 62.562 63.100 -0.000 0.000 0.801 184 P CB 0.773 32.468 31.700 -0.009 0.000 1.127 185 T N 0.040 114.562 114.554 -0.052 0.000 2.797 185 T HA 0.439 4.789 4.350 -0.000 0.000 0.279 185 T C -0.302 174.293 174.700 -0.175 0.000 0.991 185 T CA -0.353 61.697 62.100 -0.082 0.000 0.979 185 T CB 0.771 69.609 68.868 -0.050 0.000 0.943 185 T HN 0.101 nan 8.240 nan 0.000 0.444 186 V N 3.765 123.496 119.914 -0.303 0.000 2.769 186 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 186 V C -0.464 175.419 176.094 -0.352 0.000 1.061 186 V CA -0.974 61.015 62.300 -0.519 0.000 0.931 186 V CB 2.056 33.070 31.823 -1.349 0.000 1.010 186 V HN 0.770 nan 8.190 nan 0.000 0.433 187 K N 2.073 122.322 120.400 -0.253 0.000 2.550 187 K HA 0.657 4.977 4.320 -0.000 0.000 0.252 187 K C -1.778 174.785 176.600 -0.061 0.000 0.943 187 K CA -0.541 55.679 56.287 -0.111 0.000 0.806 187 K CB 2.651 35.115 32.500 -0.060 0.000 1.289 187 K HN 0.401 nan 8.250 nan 0.000 0.435 188 V N 2.311 122.224 119.914 -0.001 0.000 2.398 188 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 188 V C -0.370 175.773 176.094 0.082 0.000 1.026 188 V CA -0.503 61.844 62.300 0.079 0.000 0.868 188 V CB 1.699 33.596 31.823 0.124 0.000 0.982 188 V HN 0.780 nan 8.190 nan 0.000 0.443 189 T N 3.181 117.791 114.554 0.094 0.000 2.855 189 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 189 T C 0.540 175.278 174.700 0.064 0.000 1.007 189 T CA -0.289 61.849 62.100 0.062 0.000 1.009 189 T CB 1.700 70.592 68.868 0.041 0.000 0.983 189 T HN 0.873 nan 8.240 nan 0.000 0.455 190 G N 3.004 111.830 108.800 0.044 0.000 4.232 190 G HA2 0.239 4.199 3.960 -0.000 0.000 0.304 190 G HA3 0.239 4.199 3.960 -0.000 0.000 0.304 190 G C 0.313 175.222 174.900 0.015 0.000 1.295 190 G CA -0.561 44.558 45.100 0.032 0.000 1.398 190 G HN 0.509 nan 8.290 nan 0.000 0.571 191 N N 0.743 119.448 118.700 0.009 0.000 2.294 191 N HA 0.233 4.973 4.740 -0.000 0.000 0.275 191 N C -0.198 175.307 175.510 -0.008 0.000 1.291 191 N CA 0.260 53.311 53.050 0.001 0.000 0.933 191 N CB 0.642 39.128 38.487 -0.001 0.000 1.096 191 N HN 0.350 nan 8.380 nan 0.000 0.525 192 E N 0.184 120.377 120.200 -0.012 0.000 2.454 192 E HA 0.154 4.503 4.350 -0.000 0.000 0.315 192 E C -0.472 176.117 176.600 -0.019 0.000 0.907 192 E CA -0.144 56.246 56.400 -0.017 0.000 0.797 192 E CB 0.869 30.562 29.700 -0.012 0.000 1.396 192 E HN 0.308 nan 8.360 nan 0.000 0.389 193 L N 3.738 124.945 121.223 -0.027 0.000 3.062 193 L HA -0.025 4.315 4.340 -0.000 0.000 0.264 193 L C 0.829 177.685 176.870 -0.024 0.000 1.242 193 L CA 0.737 55.561 54.840 -0.027 0.000 1.072 193 L CB -1.316 40.722 42.059 -0.036 0.000 1.420 193 L HN 0.739 nan 8.230 nan 0.000 0.412 194 E N -0.457 119.732 120.200 -0.020 0.000 4.072 194 E HA -0.409 3.941 4.350 -0.000 0.000 0.199 194 E C 1.255 177.844 176.600 -0.018 0.000 1.247 194 E CA 1.942 58.332 56.400 -0.017 0.000 2.229 194 E CB -1.180 28.511 29.700 -0.016 0.000 1.859 194 E HN 0.782 nan 8.360 nan 0.000 0.321 195 D N 2.731 123.118 120.400 -0.021 0.000 2.123 195 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 195 D C 1.059 177.344 176.300 -0.024 0.000 0.992 195 D CA 1.939 55.925 54.000 -0.022 0.000 0.833 195 D CB -0.437 40.349 40.800 -0.024 0.000 0.954 195 D HN 0.279 nan 8.370 nan 0.000 0.455 196 G N 0.546 109.328 108.800 -0.030 0.000 2.476 196 G HA2 0.203 4.163 3.960 -0.000 0.000 0.286 196 G HA3 0.203 4.163 3.960 -0.000 0.000 0.286 196 G C 1.000 175.883 174.900 -0.027 0.000 1.177 196 G CA -0.128 44.951 45.100 -0.034 0.000 0.870 196 G HN 0.257 nan 8.290 nan 0.000 0.528 197 N N 0.712 119.398 118.700 -0.024 0.000 2.025 197 N HA -0.105 4.635 4.740 -0.000 0.000 0.194 197 N C 0.909 176.409 175.510 -0.017 0.000 1.069 197 N CA 0.987 54.028 53.050 -0.015 0.000 0.855 197 N CB -0.231 38.252 38.487 -0.007 0.000 1.054 197 N HN 0.511 nan 8.380 nan 0.000 0.427 198 M N -0.634 118.953 119.600 -0.022 0.000 2.602 198 M HA 0.328 4.808 4.480 -0.000 0.000 0.312 198 M C -1.423 174.847 176.300 -0.049 0.000 1.181 198 M CA -0.419 54.867 55.300 -0.023 0.000 0.910 198 M CB 2.537 35.133 32.600 -0.006 0.000 1.723 198 M HN 0.114 nan 8.290 nan 0.000 0.459 199 T N 3.650 118.174 114.554 -0.050 0.000 2.881 199 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 199 T C -1.454 173.200 174.700 -0.076 0.000 1.000 199 T CA -0.578 61.473 62.100 -0.083 0.000 0.978 199 T CB 1.003 69.830 68.868 -0.069 0.000 0.997 199 T HN 0.614 nan 8.240 nan 0.000 0.443 200 L N 3.827 124.959 121.223 -0.151 0.000 2.317 200 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 200 L C 0.067 176.895 176.870 -0.071 0.000 1.024 200 L CA -0.654 54.121 54.840 -0.109 0.000 0.810 200 L CB 1.727 43.662 42.059 -0.206 0.000 1.240 200 L HN 0.607 nan 8.230 nan 0.000 0.427 201 E N 2.853 123.121 120.200 0.114 0.000 2.220 201 E HA 0.220 4.570 4.350 -0.000 0.000 0.256 201 E C -1.665 175.101 176.600 0.277 0.000 0.881 201 E CA -0.576 55.929 56.400 0.177 0.000 0.766 201 E CB 1.822 31.576 29.700 0.090 0.000 1.187 201 E HN 0.603 nan 8.360 nan 0.000 0.419 202 c N 4.419 123.267 118.600 0.414 0.000 2.285 202 c HA 0.582 5.152 4.570 -0.000 0.000 0.335 202 c C 0.125 174.276 174.090 0.101 0.000 1.267 202 c CA -0.065 56.397 56.329 0.222 0.000 1.762 202 c CB -0.286 42.309 42.510 0.142 0.000 2.365 202 c HN 0.726 nan 8.230 nan 0.000 0.527 203 T N 4.300 118.857 114.554 0.004 0.000 2.812 203 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 203 T C -0.938 173.716 174.700 -0.075 0.000 0.990 203 T CA -0.519 61.580 62.100 -0.003 0.000 0.960 203 T CB 1.089 69.964 68.868 0.011 0.000 0.948 203 T HN 0.487 nan 8.240 nan 0.000 0.438 204 V N 5.227 125.121 119.914 -0.033 0.000 2.370 204 V HA 0.486 4.605 4.120 -0.000 0.000 0.283 204 V C -0.205 175.961 176.094 0.120 0.000 1.023 204 V CA -1.045 61.234 62.300 -0.035 0.000 0.857 204 V CB 1.180 32.930 31.823 -0.122 0.000 0.985 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 N N 3.046 121.775 118.700 0.049 0.000 2.419 205 N HA 0.268 5.008 4.740 -0.000 0.000 0.277 205 N C 0.180 175.692 175.510 0.004 0.000 1.006 205 N CA 0.010 53.072 53.050 0.019 0.000 0.923 205 N CB 1.704 40.176 38.487 -0.025 0.000 1.140 205 N HN 0.959 nan 8.380 nan 0.000 0.488 206 S N 0.914 116.537 115.700 -0.128 0.000 3.755 206 S HA -0.218 4.252 4.470 -0.000 0.000 0.308 206 S C -0.248 174.290 174.600 -0.104 0.000 0.816 206 S CA 0.325 58.399 58.200 -0.210 0.000 1.342 206 S CB -2.173 60.956 63.200 -0.117 0.000 1.606 206 S HN 0.450 nan 8.310 nan 0.000 0.476 207 F N 1.339 121.269 119.950 -0.033 0.000 2.546 207 F HA 0.820 5.346 4.527 -0.000 0.000 0.320 207 F C 0.818 176.686 175.800 0.115 0.000 1.076 207 F CA -1.793 56.146 58.000 -0.102 0.000 0.928 207 F CB 0.302 39.006 39.000 -0.494 0.000 1.189 207 F HN 0.255 nan 8.300 nan 0.000 0.465 208 Y N 3.032 123.509 120.300 0.296 0.000 2.256 208 Y HA 0.316 4.866 4.550 -0.000 0.000 0.267 208 Y C -1.800 174.293 175.900 0.322 0.000 1.069 208 Y CA -0.147 58.113 58.100 0.267 0.000 1.070 208 Y CB -1.203 37.365 38.460 0.180 0.000 1.020 208 Y HN 0.366 nan 8.280 nan 0.000 0.476 209 P HA -0.065 nan 4.420 nan 0.000 0.253 209 P C -2.256 174.873 177.300 -0.285 0.000 1.159 209 P CA -0.281 62.305 63.100 -0.856 0.000 0.779 209 P CB 0.444 31.868 31.700 -0.460 0.000 0.745 210 P HA -0.162 nan 4.420 nan 0.000 0.223 210 P C 0.146 177.346 177.300 -0.166 0.000 1.144 210 P CA 1.157 63.999 63.100 -0.428 0.000 0.783 210 P CB 0.035 31.073 31.700 -1.102 0.000 0.771 211 D N 0.522 120.793 120.400 -0.216 0.000 2.343 211 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 211 D C -0.258 175.880 176.300 -0.270 0.000 1.187 211 D CA -0.488 53.373 54.000 -0.232 0.000 0.875 211 D CB 1.701 42.378 40.800 -0.206 0.000 1.136 211 D HN -0.095 nan 8.370 nan 0.000 0.469 212 V N 3.082 122.732 119.914 -0.439 0.000 2.888 212 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 212 V C -0.204 175.417 176.094 -0.789 0.000 1.114 212 V CA -0.803 61.149 62.300 -0.579 0.000 0.940 212 V CB 2.237 33.529 31.823 -0.884 0.000 1.021 212 V HN 0.547 nan 8.190 nan 0.000 0.426 213 I N 2.307 122.539 120.570 -0.565 0.000 2.730 213 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 213 I C -0.467 175.480 176.117 -0.283 0.000 1.089 213 I CA -0.422 60.537 61.300 -0.567 0.000 1.041 213 I CB 2.650 40.481 38.000 -0.282 0.000 1.235 213 I HN 0.531 nan 8.210 nan 0.000 0.423 214 T N 4.956 119.389 114.554 -0.201 0.000 2.861 214 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 214 T C -0.965 173.833 174.700 0.164 0.000 1.003 214 T CA -0.623 61.465 62.100 -0.020 0.000 0.977 214 T CB 1.170 70.006 68.868 -0.052 0.000 0.996 214 T HN 0.441 nan 8.240 nan 0.000 0.448 215 K N 3.007 123.437 120.400 0.049 0.000 2.397 215 K HA 0.370 4.690 4.320 -0.000 0.000 0.253 215 K C -1.462 175.113 176.600 -0.042 0.000 0.932 215 K CA -0.639 55.726 56.287 0.130 0.000 0.795 215 K CB 1.878 34.521 32.500 0.239 0.000 1.159 215 K HN 0.497 nan 8.250 nan 0.000 0.424 216 W N 4.600 126.058 121.300 0.264 0.000 2.314 216 W HA 0.443 5.103 4.660 -0.000 0.000 0.310 216 W C -0.195 176.502 176.519 0.298 0.000 1.075 216 W CA -0.369 57.148 57.345 0.286 0.000 1.253 216 W CB 0.630 30.295 29.460 0.342 0.000 1.238 216 W HN 0.247 nan 8.180 nan 0.000 0.440 217 I N 2.703 123.534 120.570 0.435 0.000 2.498 217 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 217 I C 0.098 176.452 176.117 0.395 0.000 1.032 217 I CA -1.312 60.213 61.300 0.376 0.000 1.073 217 I CB 1.838 40.084 38.000 0.411 0.000 1.251 217 I HN 0.277 nan 8.210 nan 0.000 0.426 218 E N 2.958 123.313 120.200 0.259 0.000 2.465 218 E HA -0.029 4.320 4.350 -0.000 0.000 0.260 218 E C 1.042 177.812 176.600 0.283 0.000 0.980 218 E CA 0.059 56.566 56.400 0.179 0.000 0.927 218 E CB 0.726 30.396 29.700 -0.050 0.000 0.934 218 E HN 0.742 nan 8.360 nan 0.000 0.459 219 S N 3.059 118.929 115.700 0.283 0.000 2.440 219 S HA -0.281 4.189 4.470 -0.000 0.000 0.238 219 S C 1.583 176.335 174.600 0.254 0.000 1.010 219 S CA 1.499 59.925 58.200 0.376 0.000 0.972 219 S CB -0.350 63.058 63.200 0.346 0.000 0.774 219 S HN 0.704 nan 8.310 nan 0.000 0.501 220 E N 1.282 121.507 120.200 0.041 0.000 2.118 220 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 220 E C 1.609 178.154 176.600 -0.091 0.000 0.992 220 E CA 1.541 57.889 56.400 -0.086 0.000 0.804 220 E CB -0.861 28.697 29.700 -0.236 0.000 0.741 220 E HN 0.649 nan 8.360 nan 0.000 0.458 221 H N -0.749 118.355 119.070 0.056 0.000 2.560 221 H HA -0.031 4.524 4.556 -0.000 0.000 0.283 221 H C 0.610 175.804 175.328 -0.224 0.000 1.028 221 H CA 0.751 56.753 56.048 -0.078 0.000 1.221 221 H CB -0.149 29.562 29.762 -0.084 0.000 1.363 221 H HN 0.296 nan 8.280 nan 0.000 0.594 222 F N 0.432 120.403 119.950 0.035 0.000 2.660 222 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 222 F C 0.785 176.465 175.800 -0.201 0.000 1.103 222 F CA -0.424 57.511 58.000 -0.108 0.000 1.340 222 F CB 0.297 39.075 39.000 -0.370 0.000 1.048 222 F HN -0.243 nan 8.300 nan 0.000 0.551 223 K N 1.121 121.506 120.400 -0.024 0.000 3.491 223 K HA -0.217 4.103 4.320 -0.000 0.000 0.271 223 K C 1.260 177.820 176.600 -0.066 0.000 0.852 223 K CA 0.891 57.153 56.287 -0.042 0.000 0.651 223 K CB -1.599 30.878 32.500 -0.038 0.000 1.568 223 K HN 0.626 nan 8.250 nan 0.000 0.452 224 G N -0.953 107.771 108.800 -0.127 0.000 2.363 224 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.238 224 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.238 224 G C 0.011 174.813 174.900 -0.164 0.000 1.062 224 G CA 0.308 45.342 45.100 -0.110 0.000 0.629 224 G HN 0.515 nan 8.290 nan 0.000 0.514 225 E N 0.254 120.361 120.200 -0.155 0.000 2.109 225 E HA 0.545 4.894 4.350 -0.000 0.000 0.278 225 E C -0.727 175.801 176.600 -0.120 0.000 0.954 225 E CA -0.937 55.420 56.400 -0.072 0.000 0.779 225 E CB 0.377 30.080 29.700 0.005 0.000 1.093 225 E HN 0.342 nan 8.360 nan 0.000 0.401 226 Y N 4.334 124.663 120.300 0.048 0.000 2.735 226 Y HA 0.217 4.767 4.550 -0.000 0.000 0.354 226 Y C -0.159 175.705 175.900 -0.060 0.000 1.288 226 Y CA -0.191 57.858 58.100 -0.085 0.000 1.836 226 Y CB 0.207 38.521 38.460 -0.243 0.000 1.920 226 Y HN 0.143 nan 8.280 nan 0.000 0.438 227 K N 0.731 121.256 120.400 0.208 0.000 2.427 227 K HA 0.233 4.552 4.320 -0.000 0.000 0.252 227 K C -1.637 175.173 176.600 0.350 0.000 0.931 227 K CA -1.196 55.200 56.287 0.181 0.000 0.793 227 K CB 2.180 34.749 32.500 0.115 0.000 1.211 227 K HN 0.188 nan 8.250 nan 0.000 0.426 228 Y N 2.865 123.257 120.300 0.152 0.000 2.452 228 Y HA 0.169 4.719 4.550 -0.000 0.000 0.348 228 Y C -0.432 175.570 175.900 0.171 0.000 0.985 228 Y CA -0.517 57.669 58.100 0.142 0.000 1.214 228 Y CB 0.610 39.053 38.460 -0.029 0.000 1.136 228 Y HN 0.225 nan 8.280 nan 0.000 0.523 229 V N 7.743 127.650 119.914 -0.012 0.000 2.455 229 V HA -0.042 4.078 4.120 -0.000 0.000 0.273 229 V C 1.290 177.355 176.094 -0.048 0.000 1.045 229 V CA -0.366 61.935 62.300 0.001 0.000 0.976 229 V CB 0.726 32.532 31.823 -0.028 0.000 0.993 229 V HN 0.908 nan 8.190 nan 0.000 0.475 230 N N 5.574 124.333 118.700 0.099 0.000 2.048 230 N HA -0.207 4.533 4.740 -0.000 0.000 0.197 230 N C 1.864 177.437 175.510 0.105 0.000 1.048 230 N CA 2.514 55.666 53.050 0.171 0.000 0.887 230 N CB -0.431 38.148 38.487 0.154 0.000 1.081 230 N HN 0.808 nan 8.380 nan 0.000 0.512 231 G N 0.351 109.184 108.800 0.055 0.000 2.776 231 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.209 231 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.209 231 G C 0.919 175.798 174.900 -0.034 0.000 1.145 231 G CA -0.182 44.938 45.100 0.033 0.000 0.791 231 G HN 0.409 nan 8.290 nan 0.000 0.530 232 R N -0.546 119.878 120.500 -0.126 0.000 2.594 232 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 232 R C -0.611 175.464 176.300 -0.374 0.000 1.074 232 R CA -0.762 55.156 56.100 -0.304 0.000 1.105 232 R CB 0.244 30.235 30.300 -0.514 0.000 1.008 232 R HN 0.164 nan 8.270 nan 0.000 0.472 233 Y N 3.450 123.453 120.300 -0.495 0.000 2.299 233 Y HA 0.253 4.803 4.550 -0.000 0.000 0.326 233 Y C -1.506 174.002 175.900 -0.652 0.000 1.164 233 Y CA -0.149 57.717 58.100 -0.389 0.000 1.234 233 Y CB 0.682 38.983 38.460 -0.266 0.000 1.219 233 Y HN 0.491 nan 8.280 nan 0.000 0.497 234 Y N 5.660 125.214 120.300 -1.244 0.000 2.362 234 Y HA 0.380 4.930 4.550 -0.000 0.000 0.326 234 Y C -2.403 172.891 175.900 -1.010 0.000 1.083 234 Y CA -2.343 55.169 58.100 -0.981 0.000 1.073 234 Y CB 1.576 39.758 38.460 -0.462 0.000 1.211 234 Y HN 0.584 nan 8.280 nan 0.000 0.433 235 P HA 0.125 nan 4.420 nan 0.000 0.271 235 P C -0.064 177.146 177.300 -0.150 0.000 1.218 235 P CA -0.168 62.728 63.100 -0.341 0.000 0.780 235 P CB 0.626 32.162 31.700 -0.273 0.000 0.901 236 E N 1.496 121.704 120.200 0.013 0.000 2.810 236 E HA 0.118 4.468 4.350 -0.000 0.000 0.214 236 E C -0.683 176.147 176.600 0.384 0.000 0.980 236 E CA -0.618 55.876 56.400 0.158 0.000 1.159 236 E CB -0.439 29.359 29.700 0.163 0.000 1.047 236 E HN 0.407 nan 8.360 nan 0.000 0.484 237 W N 1.188 122.590 121.300 0.171 0.000 6.010 237 W HA -0.171 4.488 4.660 -0.000 0.000 0.428 237 W C 0.715 177.334 176.519 0.167 0.000 1.718 237 W CA -0.331 57.116 57.345 0.170 0.000 1.002 237 W CB -0.615 28.975 29.460 0.217 0.000 2.937 237 W HN 0.428 nan 8.180 nan 0.000 1.351 238 G N 2.256 111.289 108.800 0.387 0.000 2.554 238 G HA2 0.359 4.319 3.960 -0.000 0.000 0.238 238 G HA3 0.359 4.319 3.960 -0.000 0.000 0.238 238 G C 0.398 175.402 174.900 0.175 0.000 1.259 238 G CA -0.610 44.637 45.100 0.245 0.000 0.843 238 G HN 0.222 nan 8.290 nan 0.000 0.582 239 R N 0.010 120.617 120.500 0.179 0.000 2.553 239 R HA 0.358 4.698 4.340 -0.000 0.000 0.263 239 R C -0.092 176.264 176.300 0.093 0.000 1.066 239 R CA -0.688 55.491 56.100 0.131 0.000 1.135 239 R CB 1.202 31.641 30.300 0.231 0.000 1.148 239 R HN 0.542 nan 8.270 nan 0.000 0.558 240 K N 0.931 121.337 120.400 0.009 0.000 2.339 240 K HA 0.266 4.586 4.320 -0.000 0.000 0.264 240 K C -1.195 175.372 176.600 -0.056 0.000 0.986 240 K CA -0.069 56.211 56.287 -0.011 0.000 0.866 240 K CB 1.022 33.494 32.500 -0.046 0.000 1.103 240 K HN 0.556 nan 8.250 nan 0.000 0.441 241 S N 2.811 118.504 115.700 -0.012 0.000 2.578 241 S HA 0.227 4.697 4.470 -0.000 0.000 0.272 241 S C -0.241 174.353 174.600 -0.009 0.000 1.145 241 S CA -0.776 57.391 58.200 -0.056 0.000 0.835 241 S CB 1.083 64.168 63.200 -0.193 0.000 1.104 241 S HN 0.748 nan 8.310 nan 0.000 0.458 242 N N 0.510 119.160 118.700 -0.082 0.000 2.457 242 N HA 0.082 4.821 4.740 -0.000 0.000 0.180 242 N C -0.420 174.911 175.510 -0.297 0.000 1.050 242 N CA 0.895 53.822 53.050 -0.204 0.000 0.906 242 N CB -0.145 38.140 38.487 -0.337 0.000 0.968 242 N HN 0.548 nan 8.380 nan 0.000 0.445 243 Y N 1.158 121.435 120.300 -0.039 0.000 2.403 243 Y HA 0.278 4.828 4.550 -0.000 0.000 0.323 243 Y C 0.509 176.512 175.900 0.172 0.000 1.226 243 Y CA -0.824 57.266 58.100 -0.017 0.000 1.235 243 Y CB 1.043 39.479 38.460 -0.039 0.000 1.248 243 Y HN -0.179 nan 8.280 nan 0.000 0.489 244 E N 3.978 124.315 120.200 0.229 0.000 2.191 244 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 244 E C -2.587 173.909 176.600 -0.173 0.000 0.972 244 E CA -2.450 53.988 56.400 0.063 0.000 0.804 244 E CB 0.850 30.582 29.700 0.054 0.000 1.110 244 E HN 0.272 nan 8.360 nan 0.000 0.394 245 P HA -0.122 nan 4.420 nan 0.000 0.264 245 P C 0.607 177.680 177.300 -0.379 0.000 1.183 245 P CA 0.964 63.516 63.100 -0.914 0.000 0.763 245 P CB 0.823 32.013 31.700 -0.851 0.000 0.807 246 G N 2.669 111.264 108.800 -0.342 0.000 2.436 246 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.204 246 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.204 246 G C -0.137 174.580 174.900 -0.304 0.000 1.026 246 G CA -0.409 44.337 45.100 -0.591 0.000 0.658 246 G HN 0.564 nan 8.290 nan 0.000 0.499 247 E N 2.610 122.689 120.200 -0.201 0.000 2.360 247 E HA 0.295 4.645 4.350 -0.000 0.000 0.269 247 E C -1.363 175.071 176.600 -0.277 0.000 1.022 247 E CA -1.225 54.947 56.400 -0.380 0.000 0.887 247 E CB 1.591 31.250 29.700 -0.068 0.000 0.990 247 E HN 0.206 nan 8.360 nan 0.000 0.426 248 P HA -0.172 nan 4.420 nan 0.000 0.223 248 P C 1.084 178.258 177.300 -0.210 0.000 1.144 248 P CA 1.018 64.022 63.100 -0.159 0.000 0.783 248 P CB 0.151 31.794 31.700 -0.095 0.000 0.771 249 G N -1.167 107.389 108.800 -0.408 0.000 2.598 249 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 249 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 249 G C 0.217 174.532 174.900 -0.974 0.000 1.131 249 G CA -0.363 44.059 45.100 -1.131 0.000 0.785 249 G HN 0.198 nan 8.290 nan 0.000 0.539 250 F N 2.142 121.764 119.950 -0.545 0.000 2.543 250 F HA 0.347 4.874 4.527 -0.000 0.000 0.375 250 F C -1.834 173.692 175.800 -0.456 0.000 1.075 250 F CA -2.633 55.118 58.000 -0.414 0.000 1.225 250 F CB 1.043 39.814 39.000 -0.382 0.000 1.099 250 F HN -0.110 nan 8.300 nan 0.000 0.561 251 P HA 0.025 nan 4.420 nan 0.000 0.268 251 P C -1.501 175.475 177.300 -0.540 0.000 1.282 251 P CA 0.368 63.104 63.100 -0.606 0.000 0.880 251 P CB -0.171 31.183 31.700 -0.577 0.000 0.971 252 W N 2.276 123.549 121.300 -0.044 0.000 2.656 252 W HA 0.289 4.949 4.660 -0.000 0.000 0.327 252 W C 0.701 177.237 176.519 0.028 0.000 1.041 252 W CA -0.772 56.602 57.345 0.048 0.000 1.229 252 W CB 1.279 30.795 29.460 0.093 0.000 1.397 252 W HN 0.189 nan 8.180 nan 0.000 0.479 253 N N 4.884 123.776 118.700 0.319 0.000 2.971 253 N HA 0.141 4.881 4.740 -0.000 0.000 0.294 253 N C -0.848 174.781 175.510 0.198 0.000 1.210 253 N CA 0.344 53.508 53.050 0.191 0.000 1.157 253 N CB -0.214 38.361 38.487 0.147 0.000 1.450 253 N HN 0.401 nan 8.380 nan 0.000 0.527 254 I N 1.655 122.344 120.570 0.200 0.000 2.493 254 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 254 I C 0.006 176.213 176.117 0.150 0.000 0.998 254 I CA -0.681 60.738 61.300 0.199 0.000 1.137 254 I CB 1.647 39.785 38.000 0.231 0.000 1.310 254 I HN -0.054 nan 8.210 nan 0.000 0.445 255 K N 4.277 124.748 120.400 0.119 0.000 2.498 255 K HA 0.331 4.651 4.320 -0.000 0.000 0.254 255 K C -1.053 175.525 176.600 -0.038 0.000 0.933 255 K CA -1.029 55.288 56.287 0.049 0.000 0.806 255 K CB 2.901 35.402 32.500 0.003 0.000 1.301 255 K HN 0.412 nan 8.250 nan 0.000 0.432 256 K N 3.032 123.333 120.400 -0.165 0.000 2.338 256 K HA 0.017 4.337 4.320 -0.000 0.000 0.290 256 K C -0.541 175.853 176.600 -0.343 0.000 1.069 256 K CA -0.229 55.717 56.287 -0.569 0.000 0.941 256 K CB 0.154 32.259 32.500 -0.657 0.000 1.023 256 K HN 0.485 nan 8.250 nan 0.000 0.477 257 D N 4.265 124.471 120.400 -0.324 0.000 2.361 257 D HA -0.060 4.580 4.640 -0.000 0.000 0.239 257 D C -0.249 175.943 176.300 -0.181 0.000 1.200 257 D CA -0.389 53.489 54.000 -0.204 0.000 0.915 257 D CB 0.484 41.179 40.800 -0.175 0.000 1.170 257 D HN 0.393 nan 8.370 nan 0.000 0.444 258 K N 0.555 120.880 120.400 -0.124 0.000 2.608 258 K HA -0.233 4.087 4.320 -0.000 0.000 0.272 258 K C -0.439 176.098 176.600 -0.105 0.000 0.994 258 K CA 0.342 56.570 56.287 -0.099 0.000 1.047 258 K CB -0.200 32.255 32.500 -0.074 0.000 0.809 258 K HN 0.507 nan 8.250 nan 0.000 0.486 259 D N 1.083 121.432 120.400 -0.085 0.000 7.491 259 D HA -0.066 4.573 4.640 -0.000 0.000 0.216 259 D C 0.012 176.262 176.300 -0.083 0.000 1.534 259 D CA 1.737 55.691 54.000 -0.077 0.000 0.959 259 D CB -0.607 40.160 40.800 -0.055 0.000 1.627 259 D HN 0.687 nan 8.370 nan 0.000 0.942 260 A N 2.460 125.216 122.820 -0.108 0.000 2.515 260 A HA 0.302 4.622 4.320 -0.000 0.000 0.292 260 A C 0.512 178.017 177.584 -0.131 0.000 1.065 260 A CA -0.738 51.235 52.037 -0.106 0.000 0.641 260 A CB 0.841 19.778 19.000 -0.105 0.000 1.306 260 A HN 0.203 nan 8.150 nan 0.000 0.441 261 N N -0.040 118.602 118.700 -0.098 0.000 2.373 261 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 261 N C 0.664 176.194 175.510 0.033 0.000 1.082 261 N CA 1.082 54.096 53.050 -0.060 0.000 0.885 261 N CB 0.454 38.877 38.487 -0.107 0.000 0.977 261 N HN 0.716 nan 8.380 nan 0.000 0.462 262 T N -0.230 114.301 114.554 -0.039 0.000 2.849 262 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 262 T C -0.864 173.654 174.700 -0.302 0.000 1.004 262 T CA -0.087 62.010 62.100 -0.005 0.000 1.021 262 T CB 0.433 69.271 68.868 -0.051 0.000 1.013 262 T HN -0.064 nan 8.240 nan 0.000 0.527 263 Y N 0.067 120.055 120.300 -0.519 0.000 2.602 263 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 263 Y C 0.372 175.620 175.900 -1.087 0.000 1.029 263 Y CA -0.908 56.771 58.100 -0.701 0.000 1.080 263 Y CB 2.367 40.429 38.460 -0.665 0.000 1.284 263 Y HN 0.585 nan 8.280 nan 0.000 0.485 264 S N 1.333 116.776 115.700 -0.428 0.000 2.570 264 S HA 0.756 5.226 4.470 -0.000 0.000 0.286 264 S C -1.897 172.769 174.600 0.110 0.000 1.099 264 S CA -0.618 57.470 58.200 -0.186 0.000 0.913 264 S CB 2.053 65.192 63.200 -0.102 0.000 1.085 264 S HN 0.513 nan 8.310 nan 0.000 0.480 265 L N 1.439 122.822 121.223 0.266 0.000 2.393 265 L HA 0.863 5.202 4.340 -0.000 0.000 0.260 265 L C -1.187 175.771 176.870 0.146 0.000 1.002 265 L CA 0.160 55.138 54.840 0.231 0.000 0.818 265 L CB 2.368 44.572 42.059 0.240 0.000 1.369 265 L HN 0.600 nan 8.230 nan 0.000 0.412 266 T N 2.563 117.209 114.554 0.153 0.000 2.965 266 T HA 0.375 4.725 4.350 -0.000 0.000 0.306 266 T C -1.715 173.106 174.700 0.201 0.000 0.991 266 T CA -0.226 61.958 62.100 0.140 0.000 1.001 266 T CB 0.817 69.746 68.868 0.101 0.000 0.984 266 T HN 0.678 nan 8.240 nan 0.000 0.446 267 D N 2.770 123.322 120.400 0.254 0.000 2.344 267 D HA 0.592 5.231 4.640 -0.000 0.000 0.239 267 D C -0.891 175.606 176.300 0.328 0.000 1.064 267 D CA -0.508 53.710 54.000 0.363 0.000 0.829 267 D CB 1.015 42.140 40.800 0.540 0.000 1.129 267 D HN 0.188 nan 8.370 nan 0.000 0.506 268 L N 3.798 125.125 121.223 0.173 0.000 2.344 268 L HA 0.726 5.065 4.340 -0.000 0.000 0.272 268 L C -1.204 175.568 176.870 -0.164 0.000 1.035 268 L CA -0.630 54.220 54.840 0.016 0.000 0.807 268 L CB 1.902 43.954 42.059 -0.010 0.000 1.237 268 L HN 0.307 nan 8.230 nan 0.000 0.442 269 V N 3.846 123.544 119.914 -0.361 0.000 2.733 269 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 269 V C -0.425 175.448 176.094 -0.369 0.000 1.084 269 V CA -0.882 61.101 62.300 -0.528 0.000 0.905 269 V CB 1.977 33.119 31.823 -1.136 0.000 1.010 269 V HN 0.560 nan 8.190 nan 0.000 0.424 270 R N 2.177 122.493 120.500 -0.307 0.000 2.272 270 R HA 0.223 4.562 4.340 -0.000 0.000 0.334 270 R C 0.132 176.295 176.300 -0.227 0.000 1.117 270 R CA -0.102 55.861 56.100 -0.228 0.000 0.966 270 R CB 0.593 30.771 30.300 -0.204 0.000 1.049 270 R HN 0.781 nan 8.270 nan 0.000 0.477 271 T N 3.540 117.997 114.554 -0.162 0.000 4.647 271 T HA 0.015 4.365 4.350 -0.000 0.000 0.224 271 T C 0.494 175.164 174.700 -0.049 0.000 0.928 271 T CA 0.407 62.456 62.100 -0.086 0.000 0.969 271 T CB -0.311 68.535 68.868 -0.037 0.000 1.425 271 T HN 0.352 nan 8.240 nan 0.000 1.045 272 T N 1.365 115.867 114.554 -0.087 0.000 2.855 272 T HA 0.013 4.363 4.350 -0.000 0.000 0.314 272 T C 1.610 176.324 174.700 0.023 0.000 1.077 272 T CA -0.312 61.757 62.100 -0.052 0.000 1.095 272 T CB 0.847 69.655 68.868 -0.099 0.000 0.987 272 T HN 0.359 nan 8.240 nan 0.000 0.546 273 S N 0.308 116.027 115.700 0.030 0.000 2.603 273 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 273 S C 1.715 176.374 174.600 0.099 0.000 0.972 273 S CA 0.573 58.810 58.200 0.062 0.000 0.935 273 S CB -0.328 62.896 63.200 0.041 0.000 0.769 273 S HN 0.546 nan 8.310 nan 0.000 0.536 274 K N 1.156 121.626 120.400 0.116 0.000 2.063 274 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 274 K C 1.510 178.276 176.600 0.276 0.000 1.048 274 K CA 1.322 57.716 56.287 0.179 0.000 0.928 274 K CB -0.485 32.123 32.500 0.180 0.000 0.713 274 K HN 0.619 nan 8.250 nan 0.000 0.442 275 M N -0.232 119.599 119.600 0.385 0.000 1.675 275 M HA 0.005 4.484 4.480 -0.000 0.000 0.143 275 M C 0.581 176.980 176.300 0.164 0.000 1.189 275 M CA 0.945 56.458 55.300 0.355 0.000 0.675 275 M CB 0.184 33.074 32.600 0.484 0.000 0.986 275 M HN -0.014 nan 8.290 nan 0.000 0.353 276 S N -2.930 112.831 115.700 0.102 0.000 2.795 276 S HA 0.310 4.780 4.470 -0.000 0.000 0.230 276 S C -0.240 174.379 174.600 0.033 0.000 0.749 276 S CA -0.250 57.984 58.200 0.057 0.000 1.066 276 S CB -0.409 62.808 63.200 0.029 0.000 1.466 276 S HN 0.744 nan 8.310 nan 0.000 0.502 277 S N 1.106 116.842 115.700 0.059 0.000 2.506 277 S HA 0.284 4.754 4.470 -0.000 0.000 0.255 277 S C -0.385 174.284 174.600 0.115 0.000 0.976 277 S CA 0.182 58.418 58.200 0.060 0.000 1.493 277 S CB 0.493 63.697 63.200 0.007 0.000 1.241 277 S HN 0.737 nan 8.310 nan 0.000 0.655 278 Q N 1.668 121.557 119.800 0.150 0.000 2.867 278 Q HA -0.108 4.232 4.340 -0.000 0.000 0.141 278 Q C -2.885 173.261 176.000 0.244 0.000 1.519 278 Q CA 0.057 55.971 55.803 0.185 0.000 0.471 278 Q CB -0.133 28.689 28.738 0.140 0.000 0.652 278 Q HN 0.237 nan 8.270 nan 0.000 0.319 279 P HA 0.118 nan 4.420 nan 0.000 0.269 279 P C -0.668 176.905 177.300 0.455 0.000 1.217 279 P CA -0.270 63.111 63.100 0.469 0.000 0.783 279 P CB 1.070 33.194 31.700 0.707 0.000 0.898 280 V N 2.079 122.214 119.914 0.369 0.000 2.769 280 V HA 0.337 4.457 4.120 -0.000 0.000 0.312 280 V C -0.697 175.366 176.094 -0.051 0.000 1.061 280 V CA -0.848 61.537 62.300 0.141 0.000 0.931 280 V CB 1.920 33.733 31.823 -0.018 0.000 1.010 280 V HN 0.842 nan 8.190 nan 0.000 0.433 281 c N 6.579 124.992 118.600 -0.312 0.000 2.325 281 c HA 0.706 5.275 4.570 -0.000 0.000 0.347 281 c C -0.137 173.718 174.090 -0.393 0.000 1.263 281 c CA -0.378 55.511 56.329 -0.734 0.000 1.806 281 c CB -0.259 41.737 42.510 -0.856 0.000 2.405 281 c HN 0.725 nan 8.230 nan 0.000 0.537 282 V N 7.771 127.438 119.914 -0.411 0.000 2.347 282 V HA 0.369 4.488 4.120 -0.000 0.000 0.280 282 V C 0.032 175.847 176.094 -0.466 0.000 1.021 282 V CA -0.381 61.676 62.300 -0.405 0.000 0.847 282 V CB 1.306 32.889 31.823 -0.401 0.000 0.990 282 V HN 0.697 nan 8.190 nan 0.000 0.444 283 V N 5.964 125.620 119.914 -0.431 0.000 2.370 283 V HA 0.466 4.585 4.120 -0.000 0.000 0.279 283 V C -0.507 175.276 176.094 -0.518 0.000 1.029 283 V CA -0.327 61.751 62.300 -0.370 0.000 0.870 283 V CB 1.196 32.888 31.823 -0.219 0.000 0.984 283 V HN 0.668 nan 8.190 nan 0.000 0.451 284 F N 4.753 124.555 119.950 -0.247 0.000 2.385 284 F HA 0.638 5.164 4.527 -0.000 0.000 0.360 284 F C 0.157 175.860 175.800 -0.162 0.000 1.122 284 F CA -0.192 57.689 58.000 -0.198 0.000 1.090 284 F CB 0.942 39.815 39.000 -0.211 0.000 1.150 284 F HN 0.611 nan 8.300 nan 0.000 0.472 285 H N 0.588 119.605 119.070 -0.089 0.000 3.037 285 H HA 0.287 4.843 4.556 -0.000 0.000 0.355 285 H C 0.204 175.494 175.328 -0.064 0.000 1.263 285 H CA -0.657 55.301 56.048 -0.149 0.000 1.129 285 H CB 1.462 31.072 29.762 -0.254 0.000 1.861 285 H HN 0.416 nan 8.280 nan 0.000 0.546 286 D N 0.512 120.440 120.400 -0.787 0.000 2.116 286 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 286 D C 0.460 176.700 176.300 -0.100 0.000 0.998 286 D CA 2.112 55.890 54.000 -0.370 0.000 0.836 286 D CB -0.248 40.309 40.800 -0.404 0.000 0.951 286 D HN 0.631 nan 8.370 nan 0.000 0.449 287 T N -0.067 114.540 114.554 0.087 0.000 2.910 287 T HA 0.353 4.702 4.350 -0.000 0.000 0.293 287 T C 0.746 175.531 174.700 0.142 0.000 1.015 287 T CA -0.872 61.332 62.100 0.174 0.000 1.094 287 T CB 1.200 70.223 68.868 0.260 0.000 0.968 287 T HN 0.412 nan 8.240 nan 0.000 0.521 288 L N -0.141 121.127 121.223 0.075 0.000 3.639 288 L HA -0.200 4.140 4.340 -0.000 0.000 0.648 288 L C 0.677 177.552 176.870 0.008 0.000 1.130 288 L CA 0.690 55.551 54.840 0.035 0.000 1.057 288 L CB -3.009 39.071 42.059 0.035 0.000 1.428 288 L HN 1.025 nan 8.230 nan 0.000 0.829 289 E N 1.646 121.855 120.200 0.015 0.000 2.217 289 E HA -0.077 4.273 4.350 -0.000 0.000 0.219 289 E C 1.011 177.600 176.600 -0.018 0.000 1.070 289 E CA 2.593 59.012 56.400 0.031 0.000 0.889 289 E CB 0.053 29.790 29.700 0.061 0.000 0.768 289 E HN 1.014 nan 8.360 nan 0.000 0.465 290 A N 0.584 123.324 122.820 -0.133 0.000 2.495 290 A HA 0.255 4.575 4.320 -0.000 0.000 0.297 290 A C -1.070 176.304 177.584 -0.350 0.000 1.036 290 A CA -0.605 51.164 52.037 -0.446 0.000 0.982 290 A CB 1.034 19.702 19.000 -0.554 0.000 1.476 290 A HN 0.019 nan 8.150 nan 0.000 0.393 291 Q N 0.804 120.386 119.800 -0.363 0.000 2.306 291 Q HA 0.692 5.032 4.340 -0.000 0.000 0.265 291 Q C -0.698 174.989 176.000 -0.521 0.000 1.022 291 Q CA -0.924 54.651 55.803 -0.380 0.000 0.853 291 Q CB 2.752 31.281 28.738 -0.349 0.000 1.327 291 Q HN 0.595 nan 8.270 nan 0.000 0.449 292 V N 2.121 121.664 119.914 -0.619 0.000 2.532 292 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 292 V C -1.119 174.476 176.094 -0.833 0.000 1.041 292 V CA -0.617 61.340 62.300 -0.572 0.000 0.926 292 V CB 0.695 32.242 31.823 -0.460 0.000 0.992 292 V HN 0.618 nan 8.190 nan 0.000 0.457 293 Y N 1.575 121.698 120.300 -0.295 0.000 2.442 293 Y HA 0.640 5.190 4.550 -0.000 0.000 0.344 293 Y C 0.604 176.359 175.900 -0.241 0.000 0.976 293 Y CA -0.670 57.280 58.100 -0.249 0.000 1.040 293 Y CB 2.442 40.773 38.460 -0.215 0.000 1.228 293 Y HN 0.808 nan 8.280 nan 0.000 0.451 294 T N -2.072 112.425 114.554 -0.096 0.000 2.708 294 T HA 0.653 5.003 4.350 -0.000 0.000 0.256 294 T C 0.021 174.706 174.700 -0.024 0.000 0.946 294 T CA -0.468 61.563 62.100 -0.114 0.000 1.039 294 T CB 0.904 69.589 68.868 -0.305 0.000 1.557 294 T HN 1.608 nan 8.240 nan 0.000 0.576 295 c N -0.607 117.974 118.600 -0.032 0.000 0.168 295 c HA 0.167 4.737 4.570 -0.000 0.000 0.017 295 c C 0.222 174.339 174.090 0.047 0.000 0.171 295 c CA -0.636 55.694 56.329 0.002 0.000 0.499 295 c CB -2.676 39.826 42.510 -0.014 0.000 3.212 295 c HN 1.211 nan 8.230 nan 0.000 1.118 296 S N 0.768 116.494 115.700 0.042 0.000 3.137 296 S HA 0.841 5.311 4.470 -0.000 0.000 0.292 296 S C 0.651 175.269 174.600 0.031 0.000 1.041 296 S CA 0.406 58.636 58.200 0.049 0.000 0.956 296 S CB 0.990 64.224 63.200 0.056 0.000 1.360 296 S HN 1.415 nan 8.310 nan 0.000 0.690 297 E N -0.243 119.973 120.200 0.026 0.000 4.976 297 E HA -0.213 4.137 4.350 -0.000 0.000 0.222 297 E C 0.602 177.211 176.600 0.015 0.000 0.944 297 E CA 2.241 58.651 56.400 0.018 0.000 1.778 297 E CB -1.504 28.205 29.700 0.015 0.000 1.790 297 E HN 1.193 nan 8.360 nan 0.000 0.404 298 G N -1.926 106.885 108.800 0.019 0.000 2.276 298 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.177 298 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.177 298 G C 0.390 175.299 174.900 0.014 0.000 1.017 298 G CA 0.162 45.272 45.100 0.017 0.000 0.750 298 G HN 0.842 nan 8.290 nan 0.000 0.506 299 c N 0.000 118.609 118.600 0.015 0.000 2.653 299 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 299 c CA 0.000 56.334 56.329 0.008 0.000 1.963 299 c CB 0.000 42.515 42.510 0.009 0.000 2.134 299 c HN 0.000 nan 8.230 nan 0.000 0.568