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 3g70_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALARH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.348 3.960 -1.020 0.000 0.244 4 G C 0.000 174.907 174.900 0.011 0.000 0.946 4 G CA 0.000 45.103 45.100 0.005 0.000 0.502 5 N N 0.506 119.213 118.700 0.012 0.000 2.696 5 N HA 0.483 4.611 4.740 -1.020 0.000 0.308 5 N C -0.473 175.049 175.510 0.020 0.000 1.915 5 N CA -0.051 53.009 53.050 0.017 0.000 0.906 5 N CB 0.817 39.313 38.487 0.014 0.000 1.284 5 N HN 0.768 nan 8.380 nan 0.000 0.488 6 T N -2.022 112.546 114.554 0.023 0.000 2.876 6 T HA 0.721 4.460 4.350 -1.020 0.000 0.289 6 T C -0.023 174.701 174.700 0.040 0.000 1.014 6 T CA -0.775 61.341 62.100 0.027 0.000 0.986 6 T CB 1.756 70.637 68.868 0.021 0.000 1.021 6 T HN 0.118 nan 8.240 nan 0.000 0.458 7 T N -1.481 113.098 114.554 0.042 0.000 2.924 7 T HA 0.788 4.527 4.350 -1.020 0.000 0.291 7 T C -0.556 174.169 174.700 0.042 0.000 1.045 7 T CA -0.961 61.171 62.100 0.053 0.000 1.015 7 T CB 1.859 70.763 68.868 0.059 0.000 1.103 7 T HN 0.808 nan 8.240 nan 0.000 0.496 8 S N 0.975 116.700 115.700 0.041 0.000 2.677 8 S HA 0.643 4.501 4.470 -1.020 0.000 0.283 8 S C -0.607 173.992 174.600 -0.002 0.000 1.159 8 S CA -0.636 57.577 58.200 0.021 0.000 1.001 8 S CB 0.727 63.939 63.200 0.021 0.000 1.032 8 S HN 1.212 nan 8.310 nan 0.000 0.487 9 S N 3.198 118.897 115.700 -0.002 0.000 2.578 9 S HA 0.881 4.739 4.470 -1.020 0.000 0.301 9 S C -0.780 173.796 174.600 -0.040 0.000 1.091 9 S CA -0.641 57.545 58.200 -0.024 0.000 1.032 9 S CB 1.496 64.710 63.200 0.023 0.000 1.064 9 S HN 0.661 nan 8.310 nan 0.000 0.508 10 V N 2.970 122.830 119.914 -0.090 0.000 2.531 10 V HA 0.406 3.915 4.120 -1.020 0.000 0.301 10 V C -0.549 175.535 176.094 -0.017 0.000 1.034 10 V CA -0.976 61.287 62.300 -0.062 0.000 0.865 10 V CB 1.512 33.243 31.823 -0.154 0.000 0.995 10 V HN 0.843 nan 8.190 nan 0.000 0.424 11 I N 5.297 125.893 120.570 0.044 0.000 2.556 11 I HA 0.260 3.818 4.170 -1.020 0.000 0.284 11 I C 0.152 176.320 176.117 0.084 0.000 1.114 11 I CA 0.171 61.514 61.300 0.071 0.000 1.418 11 I CB 0.523 38.568 38.000 0.075 0.000 1.394 11 I HN 0.426 nan 8.210 nan 0.000 0.552 12 L N 5.424 126.701 121.223 0.089 0.000 2.334 12 L HA 0.488 4.216 4.340 -1.020 0.000 0.272 12 L C 0.343 177.184 176.870 -0.048 0.000 1.020 12 L CA -0.639 54.239 54.840 0.064 0.000 0.812 12 L CB 1.735 43.896 42.059 0.169 0.000 1.264 12 L HN 0.486 nan 8.230 nan 0.000 0.439 13 T N 1.107 115.488 114.554 -0.288 0.000 2.795 13 T HA 0.171 3.909 4.350 -1.020 0.000 0.282 13 T C -0.195 174.156 174.700 -0.581 0.000 0.980 13 T CA -0.413 61.418 62.100 -0.449 0.000 1.012 13 T CB 0.787 69.245 68.868 -0.684 0.000 0.936 13 T HN 0.543 nan 8.240 nan 0.000 0.457 14 N N 2.510 120.963 118.700 -0.411 0.000 2.462 14 N HA 0.200 4.328 4.740 -1.020 0.000 0.242 14 N C -1.271 174.041 175.510 -0.330 0.000 1.010 14 N CA -0.511 52.163 53.050 -0.626 0.000 0.939 14 N CB 0.461 38.673 38.487 -0.459 0.000 1.127 14 N HN 0.587 nan 8.380 nan 0.000 0.509 15 Y N 6.251 126.324 120.300 -0.378 0.000 2.454 15 Y HA 0.214 4.151 4.550 -1.023 0.000 0.345 15 Y C 0.540 176.349 175.900 -0.151 0.000 0.970 15 Y CA -0.338 57.687 58.100 -0.125 0.000 1.204 15 Y CB 0.274 38.800 38.460 0.110 0.000 1.122 15 Y HN 0.637 nan 8.280 nan 0.000 0.514 16 M N 5.158 124.455 119.600 -0.505 0.000 2.503 16 M HA -0.391 3.477 4.480 -1.020 0.000 0.199 16 M C -0.060 176.130 176.300 -0.184 0.000 0.466 16 M CA 1.437 56.473 55.300 -0.439 0.000 0.510 16 M CB -1.265 30.884 32.600 -0.752 0.000 1.858 16 M HN 0.814 nan 8.290 nan 0.000 0.799 17 D N -2.227 118.079 120.400 -0.156 0.000 2.946 17 D HA -0.167 3.862 4.640 -1.020 0.000 0.202 17 D C 1.079 177.450 176.300 0.118 0.000 1.068 17 D CA 2.106 56.134 54.000 0.047 0.000 1.011 17 D CB -1.135 39.862 40.800 0.329 0.000 1.105 17 D HN 0.825 nan 8.370 nan 0.000 0.425 18 T N -3.941 110.599 114.554 -0.023 0.000 2.971 18 T HA 0.248 3.987 4.350 -1.020 0.000 0.252 18 T C 0.614 175.338 174.700 0.041 0.000 1.022 18 T CA -0.109 61.993 62.100 0.003 0.000 0.980 18 T CB 0.808 69.661 68.868 -0.024 0.000 1.044 18 T HN 0.104 nan 8.240 nan 0.000 0.501 19 Q N 0.241 120.035 119.800 -0.011 0.000 2.274 19 Q HA 0.492 4.220 4.340 -1.020 0.000 0.268 19 Q C -2.068 173.831 176.000 -0.168 0.000 1.015 19 Q CA -0.650 55.217 55.803 0.107 0.000 0.775 19 Q CB 2.307 31.311 28.738 0.444 0.000 1.256 19 Q HN 0.437 nan 8.270 nan 0.000 0.442 20 Y N 2.409 122.634 120.300 -0.125 0.000 2.332 20 Y HA 0.421 4.357 4.550 -1.023 0.000 0.326 20 Y C -0.882 174.988 175.900 -0.050 0.000 0.978 20 Y CA -0.889 57.047 58.100 -0.273 0.000 1.205 20 Y CB 1.033 39.029 38.460 -0.774 0.000 1.131 20 Y HN 0.528 nan 8.280 nan 0.000 0.462 21 Y N 0.342 120.686 120.300 0.074 0.000 2.581 21 Y HA 1.029 4.970 4.550 -1.015 0.000 0.345 21 Y C -0.272 175.737 175.900 0.183 0.000 1.036 21 Y CA -1.768 56.375 58.100 0.072 0.000 1.042 21 Y CB 1.663 40.121 38.460 -0.003 0.000 1.289 21 Y HN 0.592 nan 8.280 nan 0.000 0.471 22 G N 0.069 109.128 108.800 0.432 0.000 2.725 22 G HA2 0.468 3.816 3.960 -1.020 0.000 0.288 22 G HA3 0.468 3.816 3.960 -1.020 0.000 0.288 22 G C -2.075 173.034 174.900 0.348 0.000 1.399 22 G CA -1.132 44.213 45.100 0.408 0.000 0.859 22 G HN 0.824 nan 8.290 nan 0.000 0.479 23 E N -0.668 119.703 120.200 0.286 0.000 2.266 23 E HA 0.575 4.313 4.350 -1.020 0.000 0.277 23 E C -0.271 176.465 176.600 0.226 0.000 1.018 23 E CA -0.640 55.891 56.400 0.218 0.000 0.840 23 E CB 1.248 31.044 29.700 0.159 0.000 1.082 23 E HN 0.524 nan 8.360 nan 0.000 0.395 24 I N -0.485 120.192 120.570 0.177 0.000 3.002 24 I HA 0.799 4.358 4.170 -1.020 0.000 0.310 24 I C -0.282 175.921 176.117 0.143 0.000 1.087 24 I CA -1.107 60.280 61.300 0.145 0.000 1.017 24 I CB 2.330 40.382 38.000 0.086 0.000 1.226 24 I HN 0.495 nan 8.210 nan 0.000 0.443 25 G N 3.866 112.731 108.800 0.108 0.000 2.590 25 G HA2 0.743 4.091 3.960 -1.020 0.000 0.310 25 G HA3 0.743 4.091 3.960 -1.020 0.000 0.310 25 G C -1.149 173.804 174.900 0.088 0.000 1.347 25 G CA -0.696 44.474 45.100 0.118 0.000 0.963 25 G HN 0.606 nan 8.290 nan 0.000 0.494 26 I N 1.753 122.412 120.570 0.147 0.000 2.466 26 I HA 0.716 4.275 4.170 -1.020 0.000 0.289 26 I C 0.627 176.896 176.117 0.254 0.000 1.026 26 I CA -0.365 60.961 61.300 0.042 0.000 1.078 26 I CB 1.777 39.585 38.000 -0.320 0.000 1.249 26 I HN 1.021 nan 8.210 nan 0.000 0.429 27 G N 4.074 113.003 108.800 0.216 0.000 2.631 27 G HA2 -0.101 3.247 3.960 -1.020 0.000 0.504 27 G HA3 -0.101 3.247 3.960 -1.020 0.000 0.504 27 G C -0.714 174.301 174.900 0.193 0.000 1.306 27 G CA -0.912 44.370 45.100 0.304 0.000 0.897 27 G HN 0.565 nan 8.290 nan 0.000 0.520 28 T N 3.506 118.165 114.554 0.173 0.000 2.864 28 T HA 0.673 4.411 4.350 -1.020 0.000 0.299 28 T C -2.193 172.562 174.700 0.090 0.000 1.011 28 T CA -0.442 61.727 62.100 0.114 0.000 0.975 28 T CB 2.446 71.377 68.868 0.105 0.000 0.962 28 T HN 0.662 nan 8.240 nan 0.000 0.448 29 P HA 0.359 nan 4.420 nan 0.000 0.274 29 P C -2.898 174.451 177.300 0.083 0.000 1.256 29 P CA -1.909 61.229 63.100 0.062 0.000 0.795 29 P CB -0.437 31.287 31.700 0.039 0.000 1.038 30 P HA 0.167 nan 4.420 nan 0.000 0.267 30 P C -0.558 176.792 177.300 0.085 0.000 1.205 30 P CA 0.504 63.661 63.100 0.096 0.000 0.765 30 P CB 0.150 31.892 31.700 0.069 0.000 0.828 31 Q N 1.402 121.292 119.800 0.150 0.000 2.347 31 Q HA 0.349 4.077 4.340 -1.020 0.000 0.262 31 Q C 0.060 176.055 176.000 -0.009 0.000 0.980 31 Q CA -0.543 55.306 55.803 0.075 0.000 0.867 31 Q CB 1.093 29.987 28.738 0.259 0.000 1.242 31 Q HN 0.450 nan 8.270 nan 0.000 0.453 32 T N -0.452 113.964 114.554 -0.230 0.000 2.882 32 T HA 0.674 4.412 4.350 -1.020 0.000 0.287 32 T C -0.457 173.939 174.700 -0.507 0.000 0.992 32 T CA -0.380 61.614 62.100 -0.178 0.000 1.076 32 T CB 0.520 69.344 68.868 -0.074 0.000 0.961 32 T HN 0.270 nan 8.240 nan 0.000 0.490 33 F N 0.434 120.402 119.950 0.029 0.000 2.578 33 F HA 0.465 4.379 4.527 -1.021 0.000 0.311 33 F C 0.304 176.123 175.800 0.031 0.000 1.094 33 F CA -1.236 56.775 58.000 0.018 0.000 0.923 33 F CB 2.401 41.388 39.000 -0.022 0.000 1.230 33 F HN 0.454 nan 8.300 nan 0.000 0.450 34 K N 2.896 123.421 120.400 0.208 0.000 2.234 34 K HA 0.666 4.374 4.320 -1.020 0.000 0.282 34 K C -0.853 175.837 176.600 0.151 0.000 1.039 34 K CA -0.702 55.697 56.287 0.186 0.000 0.928 34 K CB 1.669 34.233 32.500 0.107 0.000 1.039 34 K HN 0.476 nan 8.250 nan 0.000 0.470 35 V N -0.687 119.258 119.914 0.053 0.000 2.876 35 V HA 0.427 3.935 4.120 -1.020 0.000 0.312 35 V C -0.293 175.594 176.094 -0.345 0.000 1.085 35 V CA -1.175 61.025 62.300 -0.167 0.000 0.945 35 V CB 1.795 33.409 31.823 -0.347 0.000 1.017 35 V HN 0.403 nan 8.190 nan 0.000 0.428 36 V N 3.845 123.451 119.914 -0.513 0.000 2.555 36 V HA 0.340 3.848 4.120 -1.020 0.000 0.286 36 V C -0.184 175.682 176.094 -0.379 0.000 1.044 36 V CA 0.204 62.250 62.300 -0.423 0.000 1.026 36 V CB 0.634 32.116 31.823 -0.569 0.000 0.981 36 V HN 0.718 nan 8.190 nan 0.000 0.480 37 F N 3.531 123.535 119.950 0.090 0.000 2.413 37 F HA 0.335 4.254 4.527 -1.013 0.000 0.359 37 F C 0.539 176.418 175.800 0.133 0.000 1.122 37 F CA -0.247 57.833 58.000 0.132 0.000 1.160 37 F CB 0.599 39.711 39.000 0.185 0.000 1.146 37 F HN 0.409 nan 8.300 nan 0.000 0.514 38 D N 2.634 123.099 120.400 0.108 0.000 2.440 38 D HA 0.093 4.121 4.640 -1.020 0.000 0.239 38 D C 0.927 177.196 176.300 -0.051 0.000 1.084 38 D CA -0.148 53.856 54.000 0.006 0.000 0.843 38 D CB 1.632 42.447 40.800 0.025 0.000 1.097 38 D HN 0.618 nan 8.370 nan 0.000 0.531 39 T N 0.006 114.439 114.554 -0.201 0.000 3.085 39 T HA 0.066 3.804 4.350 -1.020 0.000 0.263 39 T C 1.521 176.284 174.700 0.104 0.000 1.127 39 T CA 0.380 62.349 62.100 -0.218 0.000 1.103 39 T CB 0.165 68.542 68.868 -0.819 0.000 0.921 39 T HN 0.326 nan 8.240 nan 0.000 0.510 40 G N 1.050 109.901 108.800 0.085 0.000 3.233 40 G HA2 0.422 3.770 3.960 -1.020 0.000 0.227 40 G HA3 0.422 3.770 3.960 -1.020 0.000 0.227 40 G C 0.250 175.244 174.900 0.157 0.000 1.175 40 G CA 0.070 45.257 45.100 0.145 0.000 0.781 40 G HN 0.776 nan 8.290 nan 0.000 0.542 41 S N -2.084 113.709 115.700 0.156 0.000 2.607 41 S HA 0.610 4.468 4.470 -1.020 0.000 0.273 41 S C -0.052 174.638 174.600 0.150 0.000 1.148 41 S CA -0.363 57.935 58.200 0.164 0.000 0.833 41 S CB 1.855 65.163 63.200 0.181 0.000 1.130 41 S HN -0.075 nan 8.310 nan 0.000 0.470 42 S N 0.541 116.323 115.700 0.137 0.000 2.701 42 S HA 0.375 4.234 4.470 -1.020 0.000 0.242 42 S C -0.432 174.187 174.600 0.031 0.000 1.025 42 S CA -0.440 57.816 58.200 0.094 0.000 1.016 42 S CB -0.402 62.863 63.200 0.108 0.000 0.977 42 S HN 0.714 nan 8.310 nan 0.000 0.546 43 N N 0.707 119.417 118.700 0.017 0.000 2.319 43 N HA 0.525 4.653 4.740 -1.020 0.000 0.305 43 N C -1.015 174.392 175.510 -0.172 0.000 1.103 43 N CA -0.513 52.442 53.050 -0.159 0.000 0.815 43 N CB 1.606 39.879 38.487 -0.357 0.000 1.288 43 N HN -0.117 nan 8.380 nan 0.000 0.493 44 V N 1.618 121.385 119.914 -0.245 0.000 2.498 44 V HA 0.359 3.867 4.120 -1.020 0.000 0.279 44 V C -0.790 175.133 176.094 -0.285 0.000 1.048 44 V CA -0.193 61.999 62.300 -0.180 0.000 0.967 44 V CB 0.162 31.905 31.823 -0.132 0.000 0.988 44 V HN 0.604 nan 8.190 nan 0.000 0.473 45 W N 3.713 124.933 121.300 -0.134 0.000 2.839 45 W HA 0.710 4.790 4.660 -0.967 0.000 0.334 45 W C -0.567 175.804 176.519 -0.248 0.000 1.064 45 W CA -0.772 56.476 57.345 -0.162 0.000 1.236 45 W CB 2.133 31.489 29.460 -0.173 0.000 1.405 45 W HN 0.555 nan 8.180 nan 0.000 0.478 46 V N 0.789 120.673 119.914 -0.049 0.000 3.040 46 V HA 0.756 4.264 4.120 -1.020 0.000 0.312 46 V C -2.783 173.234 176.094 -0.128 0.000 1.115 46 V CA -3.489 58.655 62.300 -0.260 0.000 0.998 46 V CB 1.773 33.112 31.823 -0.806 0.000 1.042 46 V HN 0.255 nan 8.190 nan 0.000 0.433 47 P HA 0.274 nan 4.420 nan 0.000 0.271 47 P C -0.364 176.972 177.300 0.060 0.000 1.216 47 P CA 0.282 63.366 63.100 -0.026 0.000 0.776 47 P CB 0.901 32.617 31.700 0.026 0.000 0.881 48 S N 0.994 116.718 115.700 0.041 0.000 2.585 48 S HA 0.214 4.072 4.470 -1.020 0.000 0.277 48 S C 1.448 176.123 174.600 0.125 0.000 1.241 48 S CA -0.109 58.154 58.200 0.105 0.000 1.041 48 S CB 0.221 63.453 63.200 0.053 0.000 0.987 48 S HN 0.444 nan 8.310 nan 0.000 0.512 49 S N 3.427 119.208 115.700 0.135 0.000 2.469 49 S HA -0.029 3.830 4.470 -1.020 0.000 0.238 49 S C 1.144 175.802 174.600 0.096 0.000 0.998 49 S CA 0.737 58.990 58.200 0.089 0.000 0.957 49 S CB -0.374 62.844 63.200 0.031 0.000 0.764 49 S HN 0.722 nan 8.310 nan 0.000 0.514 50 K N 0.486 120.973 120.400 0.145 0.000 2.525 50 K HA 0.243 3.951 4.320 -1.020 0.000 0.192 50 K C 0.466 177.145 176.600 0.132 0.000 1.029 50 K CA -0.114 56.266 56.287 0.155 0.000 1.029 50 K CB -0.551 32.097 32.500 0.247 0.000 0.814 50 K HN 0.459 nan 8.250 nan 0.000 0.503 51 c N 2.049 120.711 118.600 0.104 0.000 2.627 51 c HA 0.183 4.141 4.570 -1.020 0.000 0.404 51 c C 0.889 175.066 174.090 0.145 0.000 1.340 51 c CA -0.653 55.726 56.329 0.083 0.000 1.758 51 c CB -0.970 41.554 42.510 0.024 0.000 2.501 51 c HN 0.505 nan 8.230 nan 0.000 0.588 52 S N 4.327 120.169 115.700 0.237 0.000 2.558 52 S HA -0.001 3.857 4.470 -1.020 0.000 0.293 52 S C 1.504 176.200 174.600 0.160 0.000 1.292 52 S CA 0.019 58.339 58.200 0.200 0.000 1.063 52 S CB 0.375 63.692 63.200 0.195 0.000 0.831 52 S HN 0.904 nan 8.310 nan 0.000 0.499 53 R N 3.054 123.591 120.500 0.061 0.000 2.339 53 R HA 0.079 3.807 4.340 -1.020 0.000 0.199 53 R C 0.730 177.009 176.300 -0.036 0.000 1.018 53 R CA 0.546 56.658 56.100 0.021 0.000 1.036 53 R CB -0.330 29.973 30.300 0.006 0.000 0.899 53 R HN 0.500 nan 8.270 nan 0.000 0.473 54 L N 0.789 121.959 121.223 -0.089 0.000 2.645 54 L HA 0.200 3.929 4.340 -1.020 0.000 0.234 54 L C -0.606 176.031 176.870 -0.389 0.000 1.165 54 L CA 0.165 54.877 54.840 -0.213 0.000 0.944 54 L CB -0.460 41.455 42.059 -0.241 0.000 1.149 54 L HN 0.120 nan 8.230 nan 0.000 0.446 55 Y N -1.317 118.940 120.300 -0.071 0.000 2.342 55 Y HA 0.212 4.145 4.550 -1.029 0.000 0.338 55 Y C 1.847 177.648 175.900 -0.165 0.000 0.965 55 Y CA -0.377 57.667 58.100 -0.093 0.000 1.159 55 Y CB 0.967 39.385 38.460 -0.071 0.000 1.157 55 Y HN -0.063 nan 8.280 nan 0.000 0.486 56 T N 1.613 116.097 114.554 -0.117 0.000 2.746 56 T HA -0.238 3.500 4.350 -1.020 0.000 0.267 56 T C 2.125 176.551 174.700 -0.456 0.000 1.039 56 T CA 1.696 63.556 62.100 -0.400 0.000 1.142 56 T CB -0.140 68.492 68.868 -0.392 0.000 0.866 56 T HN 0.800 nan 8.240 nan 0.000 0.444 57 A N 0.190 122.931 122.820 -0.132 0.000 2.024 57 A HA -0.123 3.586 4.320 -1.020 0.000 0.220 57 A C 2.596 180.254 177.584 0.124 0.000 1.164 57 A CA 1.393 53.453 52.037 0.038 0.000 0.643 57 A CB -1.140 17.906 19.000 0.077 0.000 0.806 57 A HN 0.639 nan 8.150 nan 0.000 0.451 58 c N -1.945 116.677 118.600 0.035 0.000 2.538 58 c HA 0.044 4.002 4.570 -1.020 0.000 0.281 58 c C 2.659 176.770 174.090 0.035 0.000 1.320 58 c CA 0.628 56.996 56.329 0.066 0.000 1.714 58 c CB -0.956 41.594 42.510 0.067 0.000 2.095 58 c HN 0.455 nan 8.230 nan 0.000 0.497 59 V N 0.042 119.920 119.914 -0.059 0.000 2.317 59 V HA -0.311 3.197 4.120 -1.020 0.000 0.251 59 V C 1.817 177.927 176.094 0.027 0.000 1.065 59 V CA 2.130 64.398 62.300 -0.052 0.000 1.049 59 V CB -0.951 30.792 31.823 -0.133 0.000 0.651 59 V HN 0.674 nan 8.190 nan 0.000 0.450 60 Y N -1.711 118.480 120.300 -0.181 0.000 2.529 60 Y HA 0.122 4.057 4.550 -1.024 0.000 0.290 60 Y C 1.069 176.642 175.900 -0.544 0.000 1.177 60 Y CA -0.441 57.431 58.100 -0.379 0.000 1.305 60 Y CB -0.023 38.113 38.460 -0.539 0.000 1.047 60 Y HN 0.439 nan 8.280 nan 0.000 0.522 61 H N -1.004 118.117 119.070 0.085 0.000 2.834 61 H HA 0.290 4.230 4.556 -1.027 0.000 0.369 61 H C -0.406 174.955 175.328 0.054 0.000 1.174 61 H CA -1.340 54.730 56.048 0.036 0.000 1.165 61 H CB 1.029 30.795 29.762 0.006 0.000 1.820 61 H HN -0.244 nan 8.280 nan 0.000 0.558 62 K N 1.787 122.312 120.400 0.207 0.000 2.326 62 K HA 0.246 3.954 4.320 -1.020 0.000 0.275 62 K C -0.600 176.201 176.600 0.334 0.000 1.018 62 K CA -0.123 56.244 56.287 0.134 0.000 0.962 62 K CB 0.616 33.057 32.500 -0.098 0.000 0.953 62 K HN 0.421 nan 8.250 nan 0.000 0.475 63 L N 2.914 124.302 121.223 0.275 0.000 2.322 63 L HA 0.390 4.119 4.340 -1.020 0.000 0.281 63 L C 0.049 177.190 176.870 0.451 0.000 1.014 63 L CA -1.102 53.935 54.840 0.328 0.000 0.815 63 L CB 0.760 42.919 42.059 0.167 0.000 1.247 63 L HN 0.392 nan 8.230 nan 0.000 0.421 64 F N 3.043 123.215 119.950 0.371 0.000 2.506 64 F HA 0.147 4.061 4.527 -1.021 0.000 0.371 64 F C 0.295 176.199 175.800 0.172 0.000 1.078 64 F CA -0.008 58.196 58.000 0.340 0.000 1.195 64 F CB 0.426 39.505 39.000 0.132 0.000 1.099 64 F HN 0.402 nan 8.300 nan 0.000 0.548 65 D N 5.175 125.184 120.400 -0.651 0.000 2.414 65 D HA 0.347 4.375 4.640 -1.020 0.000 0.232 65 D C 0.588 176.347 176.300 -0.901 0.000 1.070 65 D CA 0.008 53.679 54.000 -0.547 0.000 0.839 65 D CB 1.845 42.480 40.800 -0.274 0.000 1.079 65 D HN 0.709 nan 8.370 nan 0.000 0.521 66 A N 2.626 125.024 122.820 -0.703 0.000 1.969 66 A HA -0.140 3.568 4.320 -1.020 0.000 0.218 66 A C 1.942 179.234 177.584 -0.487 0.000 1.169 66 A CA 1.603 53.205 52.037 -0.725 0.000 0.635 66 A CB -0.316 18.038 19.000 -1.076 0.000 0.810 66 A HN 0.559 nan 8.150 nan 0.000 0.445 67 S N -0.524 114.977 115.700 -0.330 0.000 2.595 67 S HA -0.069 3.789 4.470 -1.020 0.000 0.235 67 S C 0.543 175.065 174.600 -0.130 0.000 0.974 67 S CA 1.131 59.224 58.200 -0.178 0.000 0.942 67 S CB -0.252 62.875 63.200 -0.123 0.000 0.766 67 S HN 0.491 nan 8.310 nan 0.000 0.536 68 D N 0.840 121.136 120.400 -0.173 0.000 2.398 68 D HA 0.225 4.253 4.640 -1.020 0.000 0.210 68 D C 0.023 176.289 176.300 -0.055 0.000 1.094 68 D CA 0.159 54.095 54.000 -0.108 0.000 0.839 68 D CB 0.721 41.448 40.800 -0.122 0.000 0.963 68 D HN 0.386 nan 8.370 nan 0.000 0.506 69 S N 0.122 115.797 115.700 -0.041 0.000 2.437 69 S HA 0.248 4.106 4.470 -1.020 0.000 0.305 69 S C 1.258 175.945 174.600 0.146 0.000 1.109 69 S CA -0.510 57.747 58.200 0.094 0.000 1.099 69 S CB 1.200 64.541 63.200 0.234 0.000 1.004 69 S HN 0.060 nan 8.310 nan 0.000 0.475 70 S N 2.972 118.752 115.700 0.133 0.000 2.496 70 S HA -0.022 3.836 4.470 -1.020 0.000 0.224 70 S C 1.296 175.991 174.600 0.158 0.000 0.996 70 S CA 0.692 58.968 58.200 0.128 0.000 0.927 70 S CB -0.270 62.981 63.200 0.086 0.000 0.774 70 S HN 0.761 nan 8.310 nan 0.000 0.524 71 S N -0.306 115.509 115.700 0.191 0.000 2.540 71 S HA 0.254 4.112 4.470 -1.020 0.000 0.218 71 S C 0.145 174.879 174.600 0.223 0.000 0.977 71 S CA -0.829 57.476 58.200 0.174 0.000 0.918 71 S CB -0.856 62.429 63.200 0.141 0.000 0.806 71 S HN 0.628 nan 8.310 nan 0.000 0.496 72 Y N 3.307 123.709 120.300 0.170 0.000 2.497 72 Y HA 0.374 4.311 4.550 -1.021 0.000 0.334 72 Y C -0.203 175.786 175.900 0.148 0.000 1.199 72 Y CA -0.008 58.218 58.100 0.209 0.000 1.425 72 Y CB 0.497 39.115 38.460 0.263 0.000 1.291 72 Y HN -0.051 nan 8.280 nan 0.000 0.562 73 K N 6.745 126.768 120.400 -0.629 0.000 2.545 73 K HA 0.107 3.816 4.320 -1.020 0.000 0.252 73 K C -0.806 175.270 176.600 -0.872 0.000 0.948 73 K CA -0.765 55.164 56.287 -0.597 0.000 0.827 73 K CB 1.023 33.363 32.500 -0.267 0.000 1.128 73 K HN 0.898 nan 8.250 nan 0.000 0.429 74 H N 2.444 121.032 119.070 -0.803 0.000 2.852 74 H HA 0.074 4.018 4.556 -1.020 0.000 0.362 74 H C -0.637 174.562 175.328 -0.215 0.000 1.122 74 H CA 0.771 56.574 56.048 -0.408 0.000 1.419 74 H CB 1.339 31.047 29.762 -0.090 0.000 1.401 74 H HN 0.735 nan 8.280 nan 0.000 0.609 75 N N 1.287 119.854 118.700 -0.222 0.000 3.225 75 N HA 0.046 4.175 4.740 -1.020 0.000 0.250 75 N C 1.128 176.628 175.510 -0.016 0.000 0.980 75 N CA 0.774 53.677 53.050 -0.246 0.000 1.117 75 N CB 0.236 38.605 38.487 -0.197 0.000 1.488 75 N HN 0.864 nan 8.380 nan 0.000 0.833 76 G N 0.686 109.538 108.800 0.087 0.000 2.176 76 G HA2 -0.196 3.152 3.960 -1.020 0.000 0.232 76 G HA3 -0.196 3.152 3.960 -1.020 0.000 0.232 76 G C -0.117 174.831 174.900 0.079 0.000 0.986 76 G CA 0.550 45.703 45.100 0.089 0.000 0.643 76 G HN 0.478 nan 8.290 nan 0.000 0.522 77 T N 2.007 116.594 114.554 0.055 0.000 2.867 77 T HA 0.369 4.108 4.350 -1.020 0.000 0.297 77 T C 0.534 175.280 174.700 0.078 0.000 0.989 77 T CA 0.346 62.468 62.100 0.037 0.000 1.159 77 T CB 0.875 69.738 68.868 -0.009 0.000 0.928 77 T HN 0.420 nan 8.240 nan 0.000 0.538 78 E N 2.368 122.614 120.200 0.078 0.000 2.373 78 E HA 0.311 4.049 4.350 -1.020 0.000 0.267 78 E C -0.558 176.089 176.600 0.078 0.000 1.032 78 E CA -0.139 56.324 56.400 0.105 0.000 0.889 78 E CB 0.552 30.305 29.700 0.088 0.000 0.984 78 E HN 0.415 nan 8.360 nan 0.000 0.425 79 L N 2.234 123.520 121.223 0.106 0.000 2.385 79 L HA 0.436 4.164 4.340 -1.020 0.000 0.273 79 L C -0.394 176.616 176.870 0.232 0.000 0.990 79 L CA -0.507 54.407 54.840 0.123 0.000 0.821 79 L CB 2.335 44.412 42.059 0.029 0.000 1.279 79 L HN 0.428 nan 8.230 nan 0.000 0.412 80 T N 3.725 118.407 114.554 0.214 0.000 2.886 80 T HA 0.519 4.257 4.350 -1.020 0.000 0.292 80 T C -1.136 173.672 174.700 0.181 0.000 1.012 80 T CA -0.403 61.800 62.100 0.171 0.000 0.982 80 T CB 1.741 70.667 68.868 0.098 0.000 1.018 80 T HN 0.319 nan 8.240 nan 0.000 0.451 81 L N 3.806 125.081 121.223 0.087 0.000 2.325 81 L HA 0.562 4.290 4.340 -1.020 0.000 0.281 81 L C -0.501 176.396 176.870 0.046 0.000 1.004 81 L CA -0.887 53.990 54.840 0.061 0.000 0.823 81 L CB 1.224 43.247 42.059 -0.060 0.000 1.236 81 L HN 0.638 nan 8.230 nan 0.000 0.415 82 R N 4.592 125.140 120.500 0.080 0.000 2.593 82 R HA 0.194 3.923 4.340 -1.020 0.000 0.282 82 R C -0.612 175.755 176.300 0.113 0.000 1.300 82 R CA -0.252 55.897 56.100 0.082 0.000 1.221 82 R CB 0.081 30.416 30.300 0.058 0.000 1.157 82 R HN 0.413 nan 8.270 nan 0.000 0.555 83 Y N 0.607 120.918 120.300 0.019 0.000 2.240 83 Y HA -0.022 3.931 4.550 -0.994 0.000 0.341 83 Y C 1.424 177.348 175.900 0.039 0.000 1.326 83 Y CA 0.429 58.557 58.100 0.046 0.000 1.569 83 Y CB 0.891 39.417 38.460 0.110 0.000 1.426 83 Y HN 0.469 nan 8.280 nan 0.000 0.587 84 S N -0.430 114.873 115.700 -0.660 0.000 2.348 84 S HA -0.205 3.653 4.470 -1.020 0.000 0.221 84 S C 1.603 176.167 174.600 -0.061 0.000 1.033 84 S CA 1.956 59.943 58.200 -0.355 0.000 1.010 84 S CB -0.860 62.041 63.200 -0.498 0.000 0.891 84 S HN 0.869 nan 8.310 nan 0.000 0.442 85 T N -1.012 113.605 114.554 0.105 0.000 3.148 85 T HA 0.509 4.248 4.350 -1.020 0.000 0.253 85 T C 0.806 175.601 174.700 0.159 0.000 1.134 85 T CA 0.416 62.601 62.100 0.141 0.000 1.051 85 T CB 0.013 68.977 68.868 0.159 0.000 0.959 85 T HN 0.652 nan 8.240 nan 0.000 0.525 86 G N 0.035 108.949 108.800 0.190 0.000 2.362 86 G HA2 0.318 3.666 3.960 -1.020 0.000 0.288 86 G HA3 0.318 3.666 3.960 -1.020 0.000 0.288 86 G C -1.119 173.870 174.900 0.148 0.000 1.305 86 G CA -0.749 44.436 45.100 0.141 0.000 0.910 86 G HN 0.192 nan 8.290 nan 0.000 0.518 87 T N 0.318 114.919 114.554 0.078 0.000 2.845 87 T HA 0.541 4.280 4.350 -1.020 0.000 0.288 87 T C 0.175 174.837 174.700 -0.063 0.000 0.980 87 T CA -0.218 61.899 62.100 0.027 0.000 1.071 87 T CB 1.494 70.376 68.868 0.023 0.000 0.941 87 T HN 0.784 nan 8.240 nan 0.000 0.487 88 V N 4.177 123.995 119.914 -0.160 0.000 2.370 88 V HA 0.642 4.150 4.120 -1.020 0.000 0.283 88 V C 0.149 176.076 176.094 -0.279 0.000 1.023 88 V CA -0.660 61.416 62.300 -0.374 0.000 0.857 88 V CB 1.094 32.489 31.823 -0.714 0.000 0.985 88 V HN 1.086 nan 8.190 nan 0.000 0.443 89 S N 3.039 118.625 115.700 -0.190 0.000 2.595 89 S HA 1.014 4.872 4.470 -1.020 0.000 0.281 89 S C -0.213 174.416 174.600 0.049 0.000 1.117 89 S CA -0.052 58.144 58.200 -0.007 0.000 0.873 89 S CB 2.507 65.725 63.200 0.030 0.000 1.108 89 S HN 1.170 nan 8.310 nan 0.000 0.477 90 G N 0.299 109.207 108.800 0.179 0.000 2.635 90 G HA2 0.686 4.034 3.960 -1.020 0.000 0.194 90 G HA3 0.686 4.034 3.960 -1.020 0.000 0.194 90 G C -1.616 173.398 174.900 0.191 0.000 1.198 90 G CA -0.306 44.875 45.100 0.135 0.000 0.972 90 G HN 1.428 nan 8.290 nan 0.000 0.520 91 F N -1.199 118.765 119.950 0.024 0.000 2.662 91 F HA 0.826 4.743 4.527 -1.016 0.000 0.312 91 F C -1.054 174.666 175.800 -0.133 0.000 1.113 91 F CA -1.504 56.474 58.000 -0.036 0.000 0.951 91 F CB 1.221 40.218 39.000 -0.005 0.000 1.344 91 F HN 0.437 nan 8.300 nan 0.000 0.462 92 L N 2.133 123.378 121.223 0.036 0.000 2.350 92 L HA 0.650 4.378 4.340 -1.020 0.000 0.275 92 L C -0.215 176.565 176.870 -0.149 0.000 1.099 92 L CA -0.245 54.479 54.840 -0.193 0.000 0.808 92 L CB 1.635 43.592 42.059 -0.170 0.000 1.149 92 L HN 0.834 nan 8.230 nan 0.000 0.442 93 S N 1.510 116.922 115.700 -0.481 0.000 2.588 93 S HA 0.411 4.269 4.470 -1.020 0.000 0.275 93 S C -1.270 172.951 174.600 -0.632 0.000 1.130 93 S CA -0.663 57.274 58.200 -0.438 0.000 0.855 93 S CB 2.384 65.357 63.200 -0.378 0.000 1.116 93 S HN 0.568 nan 8.310 nan 0.000 0.472 94 Q N 1.297 120.891 119.800 -0.345 0.000 2.337 94 Q HA 0.603 4.331 4.340 -1.020 0.000 0.266 94 Q C -1.861 174.201 176.000 0.103 0.000 1.023 94 Q CA -0.442 55.273 55.803 -0.146 0.000 0.829 94 Q CB 1.470 30.119 28.738 -0.148 0.000 1.306 94 Q HN 0.679 nan 8.270 nan 0.000 0.449 95 D N 2.355 122.931 120.400 0.294 0.000 2.692 95 D HA 0.371 4.399 4.640 -1.020 0.000 0.303 95 D C -1.087 175.309 176.300 0.161 0.000 1.278 95 D CA -0.510 53.664 54.000 0.289 0.000 0.852 95 D CB 1.545 42.615 40.800 0.449 0.000 1.375 95 D HN 0.624 nan 8.370 nan 0.000 0.453 96 I N 1.928 122.572 120.570 0.124 0.000 2.371 96 I HA 0.285 3.843 4.170 -1.020 0.000 0.290 96 I C 0.019 176.149 176.117 0.022 0.000 1.028 96 I CA -0.198 61.141 61.300 0.066 0.000 1.345 96 I CB 0.614 38.658 38.000 0.073 0.000 1.407 96 I HN 0.146 nan 8.210 nan 0.000 0.501 97 I N 5.753 126.316 120.570 -0.012 0.000 2.406 97 I HA 0.289 3.848 4.170 -1.020 0.000 0.290 97 I C 0.103 176.219 176.117 -0.001 0.000 0.999 97 I CA -0.558 60.714 61.300 -0.047 0.000 1.124 97 I CB 2.005 39.933 38.000 -0.121 0.000 1.289 97 I HN 0.526 nan 8.210 nan 0.000 0.441 98 T N 3.038 117.604 114.554 0.020 0.000 2.795 98 T HA 0.699 4.437 4.350 -1.020 0.000 0.282 98 T C -0.421 174.314 174.700 0.058 0.000 0.980 98 T CA -0.735 61.388 62.100 0.039 0.000 1.012 98 T CB 1.755 70.651 68.868 0.047 0.000 0.936 98 T HN 0.259 nan 8.240 nan 0.000 0.457 99 V N 2.109 122.059 119.914 0.060 0.000 2.462 99 V HA 0.634 4.143 4.120 -1.020 0.000 0.288 99 V C 0.990 177.111 176.094 0.045 0.000 1.020 99 V CA -0.582 61.767 62.300 0.082 0.000 0.857 99 V CB 0.908 32.788 31.823 0.095 0.000 1.013 99 V HN 1.393 nan 8.190 nan 0.000 0.431 100 G N 3.339 112.166 108.800 0.044 0.000 2.424 100 G HA2 0.091 3.440 3.960 -1.020 0.000 0.294 100 G HA3 0.091 3.440 3.960 -1.020 0.000 0.294 100 G C 1.279 176.194 174.900 0.026 0.000 0.939 100 G CA 1.032 46.148 45.100 0.026 0.000 1.143 100 G HN 2.434 nan 8.290 nan 0.000 0.507 101 G N -1.546 107.273 108.800 0.031 0.000 2.179 101 G HA2 -0.277 3.071 3.960 -1.020 0.000 0.260 101 G HA3 -0.277 3.071 3.960 -1.020 0.000 0.260 101 G C 0.414 175.328 174.900 0.023 0.000 0.977 101 G CA 0.473 45.589 45.100 0.027 0.000 0.641 101 G HN 1.254 nan 8.290 nan 0.000 0.533 102 I N 1.305 121.889 120.570 0.024 0.000 2.392 102 I HA 0.503 4.061 4.170 -1.020 0.000 0.295 102 I C 0.085 176.213 176.117 0.020 0.000 0.985 102 I CA -0.522 60.789 61.300 0.018 0.000 1.221 102 I CB 1.981 39.991 38.000 0.017 0.000 1.366 102 I HN -0.000 nan 8.210 nan 0.000 0.467 103 T N 5.432 119.994 114.554 0.014 0.000 2.824 103 T HA 0.541 4.280 4.350 -1.020 0.000 0.282 103 T C -0.939 173.764 174.700 0.007 0.000 0.993 103 T CA -0.520 61.590 62.100 0.015 0.000 0.967 103 T CB 2.008 70.888 68.868 0.020 0.000 0.960 103 T HN 0.315 nan 8.240 nan 0.000 0.441 104 V N 3.221 123.138 119.914 0.006 0.000 2.777 104 V HA 0.467 3.975 4.120 -1.020 0.000 0.306 104 V C -0.420 175.677 176.094 0.005 0.000 1.112 104 V CA -0.562 61.737 62.300 -0.002 0.000 0.917 104 V CB 2.415 34.230 31.823 -0.013 0.000 1.018 104 V HN 0.962 nan 8.190 nan 0.000 0.426 105 T N 5.788 120.345 114.554 0.006 0.000 2.751 105 T HA 0.378 4.116 4.350 -1.020 0.000 0.290 105 T C -0.418 174.289 174.700 0.011 0.000 0.919 105 T CA 0.387 62.496 62.100 0.015 0.000 1.136 105 T CB 0.558 69.430 68.868 0.006 0.000 0.875 105 T HN 0.709 nan 8.240 nan 0.000 0.532 106 Q N 3.390 123.214 119.800 0.039 0.000 2.347 106 Q HA 0.449 4.178 4.340 -1.020 0.000 0.271 106 Q C -0.925 175.128 176.000 0.088 0.000 1.064 106 Q CA -0.691 55.138 55.803 0.042 0.000 0.800 106 Q CB 1.209 29.963 28.738 0.026 0.000 1.304 106 Q HN 0.460 nan 8.270 nan 0.000 0.438 107 M N 4.914 124.511 119.600 -0.005 0.000 2.162 107 M HA 0.362 4.230 4.480 -1.020 0.000 0.356 107 M C -0.886 175.365 176.300 -0.081 0.000 1.303 107 M CA -0.066 55.174 55.300 -0.100 0.000 1.116 107 M CB -0.335 32.176 32.600 -0.149 0.000 1.632 107 M HN 0.686 nan 8.290 nan 0.000 0.469 108 F N 0.155 119.943 119.950 -0.270 0.000 2.613 108 F HA 0.864 4.777 4.527 -1.024 0.000 0.314 108 F C -0.017 175.520 175.800 -0.437 0.000 1.075 108 F CA -1.382 56.396 58.000 -0.371 0.000 0.945 108 F CB 0.909 39.688 39.000 -0.369 0.000 1.310 108 F HN 0.518 nan 8.300 nan 0.000 0.467 109 G N 0.698 109.196 108.800 -0.505 0.000 2.338 109 G HA2 0.462 3.810 3.960 -1.020 0.000 0.298 109 G HA3 0.462 3.810 3.960 -1.020 0.000 0.298 109 G C -1.319 173.416 174.900 -0.275 0.000 1.140 109 G CA -0.604 44.136 45.100 -0.600 0.000 0.860 109 G HN 0.731 nan 8.290 nan 0.000 0.470 110 E N 1.461 121.385 120.200 -0.460 0.000 2.081 110 E HA 0.245 3.984 4.350 -1.020 0.000 0.276 110 E C -0.355 176.065 176.600 -0.300 0.000 0.950 110 E CA -0.459 55.696 56.400 -0.408 0.000 0.776 110 E CB 1.908 31.102 29.700 -0.844 0.000 1.094 110 E HN 0.211 nan 8.360 nan 0.000 0.402 111 V N 3.700 123.571 119.914 -0.072 0.000 2.470 111 V HA -0.016 3.492 4.120 -1.020 0.000 0.276 111 V C 1.416 177.437 176.094 -0.122 0.000 1.040 111 V CA 0.486 62.734 62.300 -0.086 0.000 1.008 111 V CB 0.839 32.550 31.823 -0.186 0.000 0.990 111 V HN 0.838 nan 8.190 nan 0.000 0.477 112 T N 0.647 115.141 114.554 -0.101 0.000 3.014 112 T HA 0.207 3.946 4.350 -1.020 0.000 0.250 112 T C 0.329 174.831 174.700 -0.331 0.000 1.060 112 T CA 0.155 62.202 62.100 -0.088 0.000 1.040 112 T CB 0.132 69.047 68.868 0.078 0.000 0.971 112 T HN 0.810 nan 8.240 nan 0.000 0.497 113 E N 1.144 121.078 120.200 -0.443 0.000 2.372 113 E HA 0.608 4.346 4.350 -1.020 0.000 0.279 113 E C -1.196 175.068 176.600 -0.560 0.000 0.946 113 E CA -1.263 54.649 56.400 -0.814 0.000 0.769 113 E CB 2.177 31.566 29.700 -0.519 0.000 1.230 113 E HN 0.476 nan 8.360 nan 0.000 0.442 114 M N -0.957 118.314 119.600 -0.548 0.000 2.694 114 M HA 0.488 4.356 4.480 -1.020 0.000 0.276 114 M C -3.098 173.184 176.300 -0.031 0.000 1.167 114 M CA -1.984 53.129 55.300 -0.312 0.000 0.849 114 M CB 1.550 33.813 32.600 -0.561 0.000 1.705 114 M HN 0.158 nan 8.290 nan 0.000 0.504 115 P HA 0.272 nan 4.420 nan 0.000 0.272 115 P C 0.199 177.624 177.300 0.209 0.000 1.223 115 P CA -0.096 63.118 63.100 0.190 0.000 0.784 115 P CB 0.613 32.437 31.700 0.208 0.000 0.923 116 A N 2.444 125.338 122.820 0.124 0.000 1.968 116 A HA 0.005 3.713 4.320 -1.020 0.000 0.217 116 A C 0.873 178.475 177.584 0.030 0.000 1.169 116 A CA 1.152 53.230 52.037 0.069 0.000 0.638 116 A CB -0.721 18.290 19.000 0.018 0.000 0.812 116 A HN 0.494 nan 8.150 nan 0.000 0.446 117 L N -0.395 120.822 121.223 -0.011 0.000 2.329 117 L HA 0.355 4.083 4.340 -1.020 0.000 0.279 117 L C -1.813 174.897 176.870 -0.267 0.000 1.014 117 L CA -1.912 52.854 54.840 -0.124 0.000 0.814 117 L CB 2.319 44.312 42.059 -0.110 0.000 1.257 117 L HN 0.005 nan 8.230 nan 0.000 0.424 118 P HA 0.034 nan 4.420 nan 0.000 0.255 118 P C 1.222 178.269 177.300 -0.423 0.000 1.248 118 P CA 0.312 63.139 63.100 -0.454 0.000 0.807 118 P CB 0.174 31.602 31.700 -0.452 0.000 1.150 119 F N 1.383 121.237 119.950 -0.161 0.000 2.202 119 F HA -0.132 4.333 4.527 -0.104 0.000 0.301 119 F C 2.525 178.290 175.800 -0.058 0.000 1.082 119 F CA 1.399 59.280 58.000 -0.199 0.000 1.313 119 F CB -1.414 37.432 39.000 -0.256 0.000 1.024 119 F HN -0.082 nan 8.300 nan 0.000 0.495 120 M N -0.913 118.766 119.600 0.132 0.000 2.374 120 M HA -0.047 3.821 4.480 -1.020 0.000 0.264 120 M C 1.319 177.719 176.300 0.167 0.000 1.067 120 M CA 1.748 57.159 55.300 0.185 0.000 1.103 120 M CB -0.701 31.954 32.600 0.091 0.000 1.402 120 M HN 0.197 nan 8.290 nan 0.000 0.444 121 L N 1.087 122.326 121.223 0.027 0.000 2.492 121 L HA 0.297 4.025 4.340 -1.020 0.000 0.223 121 L C 1.303 178.095 176.870 -0.130 0.000 1.132 121 L CA -0.437 54.380 54.840 -0.039 0.000 0.850 121 L CB -0.628 41.407 42.059 -0.040 0.000 0.966 121 L HN 0.346 nan 8.230 nan 0.000 0.454 122 A N 0.643 123.343 122.820 -0.201 0.000 2.524 122 A HA 0.036 3.744 4.320 -1.020 0.000 0.250 122 A C 1.116 178.426 177.584 -0.457 0.000 1.078 122 A CA -0.135 51.578 52.037 -0.540 0.000 0.761 122 A CB 0.194 18.560 19.000 -1.056 0.000 1.012 122 A HN 0.183 nan 8.150 nan 0.000 0.500 123 E N 1.617 121.506 120.200 -0.519 0.000 2.427 123 E HA 0.009 3.748 4.350 -1.020 0.000 0.196 123 E C 0.123 176.397 176.600 -0.543 0.000 1.028 123 E CA 0.461 56.559 56.400 -0.503 0.000 0.864 123 E CB -0.224 29.116 29.700 -0.600 0.000 0.813 123 E HN 0.743 nan 8.360 nan 0.000 0.514 124 F N -0.579 119.047 119.950 -0.540 0.000 2.450 124 F HA 0.443 4.357 4.527 -1.022 0.000 0.328 124 F C 0.939 176.576 175.800 -0.270 0.000 1.068 124 F CA -1.099 56.597 58.000 -0.506 0.000 1.007 124 F CB 0.775 39.477 39.000 -0.497 0.000 1.251 124 F HN -0.371 nan 8.300 nan 0.000 0.492 125 D N 0.185 120.573 120.400 -0.021 0.000 2.262 125 D HA 0.234 4.263 4.640 -1.020 0.000 0.212 125 D C 0.833 177.083 176.300 -0.083 0.000 0.964 125 D CA 1.001 54.946 54.000 -0.092 0.000 0.875 125 D CB 0.546 41.492 40.800 0.244 0.000 0.996 125 D HN 0.747 nan 8.370 nan 0.000 0.497 126 G N -0.113 108.751 108.800 0.107 0.000 2.870 126 G HA2 0.498 3.846 3.960 -1.020 0.000 0.299 126 G HA3 0.498 3.846 3.960 -1.020 0.000 0.299 126 G C -1.787 173.158 174.900 0.075 0.000 1.324 126 G CA -0.384 44.737 45.100 0.035 0.000 0.808 126 G HN 0.043 nan 8.290 nan 0.000 0.535 127 V N -0.475 119.439 119.914 -0.000 0.000 2.777 127 V HA 0.615 4.123 4.120 -1.020 0.000 0.306 127 V C -1.294 174.756 176.094 -0.074 0.000 1.112 127 V CA -0.614 61.657 62.300 -0.047 0.000 0.917 127 V CB 1.844 33.702 31.823 0.058 0.000 1.018 127 V HN 0.641 nan 8.190 nan 0.000 0.426 128 V N 6.752 126.545 119.914 -0.202 0.000 2.311 128 V HA 0.574 4.082 4.120 -1.020 0.000 0.275 128 V C 1.019 177.086 176.094 -0.045 0.000 1.022 128 V CA 0.190 62.400 62.300 -0.150 0.000 0.830 128 V CB 1.226 32.908 31.823 -0.235 0.000 1.012 128 V HN 1.062 nan 8.190 nan 0.000 0.452 129 G N 5.509 114.312 108.800 0.005 0.000 2.361 129 G HA2 0.339 3.687 3.960 -1.020 0.000 0.260 129 G HA3 0.339 3.687 3.960 -1.020 0.000 0.260 129 G C 0.518 175.424 174.900 0.010 0.000 1.261 129 G CA -0.437 44.686 45.100 0.038 0.000 0.897 129 G HN 0.556 nan 8.290 nan 0.000 0.499 130 M N 3.024 122.614 119.600 -0.018 0.000 2.475 130 M HA 0.191 4.059 4.480 -1.020 0.000 0.261 130 M C 1.234 177.602 176.300 0.113 0.000 1.177 130 M CA -0.529 54.690 55.300 -0.135 0.000 0.979 130 M CB 0.180 32.496 32.600 -0.473 0.000 1.482 130 M HN 0.512 nan 8.290 nan 0.000 0.484 131 G N 0.074 108.982 108.800 0.181 0.000 2.525 131 G HA2 0.544 3.892 3.960 -1.020 0.000 0.287 131 G HA3 0.544 3.892 3.960 -1.020 0.000 0.287 131 G C -0.772 174.175 174.900 0.078 0.000 1.350 131 G CA -0.481 44.782 45.100 0.271 0.000 1.039 131 G HN 0.151 nan 8.290 nan 0.000 0.513 132 F N -1.167 118.804 119.950 0.035 0.000 2.378 132 F HA 0.371 4.285 4.527 -1.022 0.000 0.325 132 F C 1.642 177.445 175.800 0.006 0.000 1.097 132 F CA -0.671 57.324 58.000 -0.007 0.000 1.079 132 F CB 1.497 40.425 39.000 -0.120 0.000 1.240 132 F HN 0.299 nan 8.300 nan 0.000 0.519 133 I N 0.716 121.409 120.570 0.205 0.000 2.315 133 I HA -0.304 3.254 4.170 -1.020 0.000 0.251 133 I C 1.769 177.937 176.117 0.084 0.000 1.125 133 I CA 1.486 62.850 61.300 0.107 0.000 1.392 133 I CB -0.023 38.020 38.000 0.073 0.000 1.065 133 I HN 0.696 nan 8.210 nan 0.000 0.424 134 E N 0.431 120.682 120.200 0.086 0.000 2.130 134 E HA -0.269 3.469 4.350 -1.020 0.000 0.196 134 E C 1.607 178.230 176.600 0.039 0.000 0.998 134 E CA 1.252 57.669 56.400 0.028 0.000 0.806 134 E CB -0.080 29.598 29.700 -0.037 0.000 0.738 134 E HN 0.575 nan 8.360 nan 0.000 0.459 135 Q N -0.693 119.152 119.800 0.075 0.000 2.204 135 Q HA 0.330 4.058 4.340 -1.020 0.000 0.209 135 Q C -0.534 175.516 176.000 0.083 0.000 0.861 135 Q CA -0.111 55.738 55.803 0.078 0.000 0.971 135 Q CB 1.194 29.990 28.738 0.096 0.000 1.095 135 Q HN 0.101 nan 8.270 nan 0.000 0.486 136 A N 1.369 124.229 122.820 0.066 0.000 2.404 136 A HA 0.307 4.015 4.320 -1.020 0.000 0.273 136 A C 0.178 177.780 177.584 0.029 0.000 1.144 136 A CA -0.378 51.685 52.037 0.043 0.000 0.806 136 A CB -0.051 18.960 19.000 0.019 0.000 1.080 136 A HN 0.319 nan 8.150 nan 0.000 0.509 137 I N 2.411 123.003 120.570 0.036 0.000 2.662 137 I HA 0.189 3.747 4.170 -1.020 0.000 0.285 137 I C 1.532 177.638 176.117 -0.017 0.000 1.161 137 I CA 1.598 62.920 61.300 0.036 0.000 1.415 137 I CB 0.189 38.248 38.000 0.098 0.000 1.385 137 I HN 1.028 nan 8.210 nan 0.000 0.552 138 G N 5.003 113.799 108.800 -0.005 0.000 2.155 138 G HA2 -0.371 2.977 3.960 -1.020 0.000 0.257 138 G HA3 -0.371 2.977 3.960 -1.020 0.000 0.257 138 G C 0.706 175.588 174.900 -0.029 0.000 0.983 138 G CA 0.227 45.313 45.100 -0.024 0.000 0.676 138 G HN 0.718 nan 8.290 nan 0.000 0.528 139 R N -2.498 117.992 120.500 -0.017 0.000 3.516 139 R HA -0.162 3.567 4.340 -1.020 0.000 0.271 139 R C 0.697 176.978 176.300 -0.031 0.000 1.098 139 R CA 0.936 57.027 56.100 -0.015 0.000 0.732 139 R CB -2.294 28.000 30.300 -0.010 0.000 1.152 139 R HN 0.819 nan 8.270 nan 0.000 0.455 140 V N 1.058 120.940 119.914 -0.053 0.000 2.521 140 V HA 0.030 3.538 4.120 -1.020 0.000 0.286 140 V C 1.139 177.205 176.094 -0.048 0.000 1.034 140 V CA 0.218 62.475 62.300 -0.073 0.000 1.045 140 V CB 1.413 33.161 31.823 -0.125 0.000 0.974 140 V HN 0.284 nan 8.190 nan 0.000 0.480 141 T N 8.878 123.408 114.554 -0.040 0.000 2.831 141 T HA 0.108 3.846 4.350 -1.020 0.000 0.291 141 T C -2.114 172.574 174.700 -0.021 0.000 0.981 141 T CA -0.251 61.836 62.100 -0.021 0.000 1.174 141 T CB 0.241 69.094 68.868 -0.025 0.000 0.929 141 T HN 0.538 nan 8.240 nan 0.000 0.532 142 P HA 0.284 nan 4.420 nan 0.000 0.274 142 P C 1.180 178.489 177.300 0.015 0.000 1.237 142 P CA -0.679 62.425 63.100 0.007 0.000 0.793 142 P CB 0.672 32.394 31.700 0.037 0.000 0.977 143 I N 0.665 121.246 120.570 0.019 0.000 2.208 143 I HA -0.266 3.293 4.170 -1.020 0.000 0.245 143 I C 1.782 177.933 176.117 0.058 0.000 1.097 143 I CA 1.609 62.925 61.300 0.026 0.000 1.363 143 I CB -0.188 37.827 38.000 0.025 0.000 1.051 143 I HN 0.209 nan 8.210 nan 0.000 0.413 144 F N 1.587 121.493 119.950 -0.073 0.000 2.259 144 F HA -0.176 3.740 4.527 -1.019 0.000 0.298 144 F C 1.904 177.697 175.800 -0.012 0.000 1.088 144 F CA 1.517 59.480 58.000 -0.063 0.000 1.358 144 F CB -0.374 38.557 39.000 -0.113 0.000 1.040 144 F HN 0.137 nan 8.300 nan 0.000 0.505 145 D N 0.085 120.492 120.400 0.013 0.000 2.116 145 D HA -0.208 3.820 4.640 -1.020 0.000 0.193 145 D C 1.890 178.131 176.300 -0.098 0.000 0.998 145 D CA 1.367 55.341 54.000 -0.043 0.000 0.836 145 D CB -0.386 40.420 40.800 0.009 0.000 0.951 145 D HN 0.190 nan 8.370 nan 0.000 0.449 146 N N -0.125 118.528 118.700 -0.078 0.000 2.396 146 N HA -0.011 4.117 4.740 -1.020 0.000 0.180 146 N C 1.814 177.254 175.510 -0.117 0.000 1.028 146 N CA 0.279 53.282 53.050 -0.077 0.000 0.893 146 N CB 0.053 38.512 38.487 -0.046 0.000 0.967 146 N HN 0.312 nan 8.380 nan 0.000 0.440 147 I N 0.427 120.882 120.570 -0.191 0.000 2.333 147 I HA -0.127 3.431 4.170 -1.020 0.000 0.246 147 I C 1.905 177.836 176.117 -0.310 0.000 1.106 147 I CA 0.613 61.763 61.300 -0.250 0.000 1.411 147 I CB -0.101 37.722 38.000 -0.295 0.000 1.082 147 I HN -0.002 nan 8.210 nan 0.000 0.420 148 I N 0.413 120.725 120.570 -0.430 0.000 2.208 148 I HA -0.297 3.261 4.170 -1.020 0.000 0.245 148 I C 2.450 178.477 176.117 -0.151 0.000 1.097 148 I CA 1.364 62.484 61.300 -0.299 0.000 1.363 148 I CB -0.340 37.501 38.000 -0.266 0.000 1.051 148 I HN 0.133 nan 8.210 nan 0.000 0.413 149 S N -0.157 115.469 115.700 -0.123 0.000 2.507 149 S HA -0.166 3.692 4.470 -1.020 0.000 0.235 149 S C 1.794 176.357 174.600 -0.062 0.000 0.988 149 S CA 0.889 59.044 58.200 -0.074 0.000 0.944 149 S CB -0.189 62.976 63.200 -0.058 0.000 0.762 149 S HN 0.483 nan 8.310 nan 0.000 0.526 150 Q N -0.343 119.412 119.800 -0.075 0.000 2.432 150 Q HA 0.133 3.861 4.340 -1.020 0.000 0.205 150 Q C 1.687 177.660 176.000 -0.045 0.000 0.945 150 Q CA 0.474 56.244 55.803 -0.054 0.000 0.924 150 Q CB 0.078 28.783 28.738 -0.055 0.000 1.016 150 Q HN 0.632 nan 8.270 nan 0.000 0.503 151 G N 0.441 109.210 108.800 -0.052 0.000 2.205 151 G HA2 -0.342 3.006 3.960 -1.020 0.000 0.261 151 G HA3 -0.342 3.006 3.960 -1.020 0.000 0.261 151 G C 0.948 175.830 174.900 -0.029 0.000 0.980 151 G CA 0.646 45.724 45.100 -0.037 0.000 0.632 151 G HN 0.435 nan 8.290 nan 0.000 0.533 152 V N -1.069 118.824 119.914 -0.033 0.000 2.951 152 V HA 0.470 3.978 4.120 -1.020 0.000 0.255 152 V C 1.596 177.687 176.094 -0.005 0.000 1.088 152 V CA 0.902 63.192 62.300 -0.017 0.000 1.109 152 V CB -0.348 31.466 31.823 -0.015 0.000 0.724 152 V HN 0.423 nan 8.190 nan 0.000 0.471 153 L N 1.126 122.343 121.223 -0.009 0.000 2.439 153 L HA 0.232 3.960 4.340 -1.020 0.000 0.269 153 L C 1.798 178.687 176.870 0.032 0.000 1.179 153 L CA 0.088 54.942 54.840 0.024 0.000 0.828 153 L CB 0.406 42.490 42.059 0.041 0.000 1.106 153 L HN 0.139 nan 8.230 nan 0.000 0.467 154 K N 1.320 121.747 120.400 0.045 0.000 2.097 154 K HA -0.043 3.665 4.320 -1.020 0.000 0.206 154 K C -0.038 176.590 176.600 0.046 0.000 1.049 154 K CA 1.303 57.614 56.287 0.041 0.000 0.933 154 K CB 0.334 32.860 32.500 0.044 0.000 0.717 154 K HN 0.627 nan 8.250 nan 0.000 0.442 155 E N -0.035 120.207 120.200 0.070 0.000 2.356 155 E HA 0.114 3.853 4.350 -1.020 0.000 0.275 155 E C -1.594 175.085 176.600 0.133 0.000 0.904 155 E CA -0.627 55.818 56.400 0.075 0.000 0.757 155 E CB 1.776 31.512 29.700 0.059 0.000 1.232 155 E HN 0.008 nan 8.360 nan 0.000 0.442 156 D N 2.229 122.712 120.400 0.139 0.000 2.801 156 D HA 0.099 4.128 4.640 -1.020 0.000 0.232 156 D C -0.339 176.181 176.300 0.367 0.000 1.128 156 D CA 0.359 54.508 54.000 0.249 0.000 1.003 156 D CB -0.042 40.860 40.800 0.172 0.000 1.110 156 D HN 0.182 nan 8.370 nan 0.000 0.477 157 V N -1.595 118.517 119.914 0.329 0.000 3.102 157 V HA 0.884 4.392 4.120 -1.020 0.000 0.312 157 V C -0.800 175.376 176.094 0.137 0.000 1.135 157 V CA -1.175 61.195 62.300 0.116 0.000 1.022 157 V CB 2.136 33.938 31.823 -0.036 0.000 1.056 157 V HN 0.028 nan 8.190 nan 0.000 0.436 158 F N 0.565 120.424 119.950 -0.152 0.000 2.613 158 F HA 0.975 4.890 4.527 -1.020 0.000 0.310 158 F C -0.351 175.387 175.800 -0.104 0.000 1.085 158 F CA -0.375 57.497 58.000 -0.214 0.000 0.945 158 F CB 1.579 40.272 39.000 -0.512 0.000 1.298 158 F HN 0.906 nan 8.300 nan 0.000 0.455 159 S N 0.950 116.661 115.700 0.019 0.000 2.564 159 S HA 0.826 4.685 4.470 -1.020 0.000 0.274 159 S C -1.757 172.735 174.600 -0.181 0.000 1.124 159 S CA -0.666 57.526 58.200 -0.014 0.000 0.869 159 S CB 1.756 64.995 63.200 0.065 0.000 1.105 159 S HN 0.553 nan 8.310 nan 0.000 0.472 160 F N 1.586 121.314 119.950 -0.370 0.000 2.495 160 F HA 0.590 4.506 4.527 -1.020 0.000 0.327 160 F C -0.579 174.790 175.800 -0.718 0.000 1.103 160 F CA -0.804 56.926 58.000 -0.450 0.000 0.949 160 F CB 1.690 40.403 39.000 -0.478 0.000 1.142 160 F HN 0.772 nan 8.300 nan 0.000 0.457 161 Y N 3.889 123.963 120.300 -0.377 0.000 2.331 161 Y HA 0.548 4.488 4.550 -1.017 0.000 0.334 161 Y C -2.038 173.899 175.900 0.061 0.000 0.960 161 Y CA -1.379 56.598 58.100 -0.204 0.000 1.130 161 Y CB 0.630 39.048 38.460 -0.070 0.000 1.164 161 Y HN 0.430 nan 8.280 nan 0.000 0.458 162 Y N 5.011 124.907 120.300 -0.672 0.000 2.328 162 Y HA 0.314 4.252 4.550 -1.019 0.000 0.336 162 Y C 0.183 175.694 175.900 -0.649 0.000 0.960 162 Y CA -1.593 56.079 58.100 -0.713 0.000 1.134 162 Y CB 1.081 38.998 38.460 -0.904 0.000 1.166 162 Y HN 0.668 nan 8.280 nan 0.000 0.464 163 N N 2.248 120.747 118.700 -0.335 0.000 2.445 163 N HA 0.265 4.394 4.740 -1.020 0.000 0.264 163 N C -0.182 175.293 175.510 -0.058 0.000 1.227 163 N CA -0.384 52.583 53.050 -0.138 0.000 0.963 163 N CB 0.775 39.296 38.487 0.058 0.000 1.188 163 N HN 0.581 nan 8.380 nan 0.000 0.491 164 R N 0.435 120.777 120.500 -0.262 0.000 2.582 164 R HA 0.140 3.868 4.340 -1.020 0.000 0.271 164 R C -0.351 175.919 176.300 -0.050 0.000 1.078 164 R CA -0.498 55.509 56.100 -0.155 0.000 1.127 164 R CB 0.323 30.469 30.300 -0.257 0.000 1.038 164 R HN 0.552 nan 8.270 nan 0.000 0.500 165 D N -0.003 120.388 120.400 -0.015 0.000 2.382 165 D HA 0.092 4.120 4.640 -1.020 0.000 0.240 165 D C -0.355 175.941 176.300 -0.006 0.000 1.146 165 D CA 0.484 54.475 54.000 -0.016 0.000 0.897 165 D CB 0.962 41.755 40.800 -0.012 0.000 1.197 165 D HN 0.288 nan 8.370 nan 0.000 0.432 172 L N 5.783 127.098 121.223 0.153 0.000 2.369 172 L HA 0.618 4.347 4.340 -1.020 0.000 0.279 172 L C 1.426 178.408 176.870 0.186 0.000 1.108 172 L CA 1.023 55.971 54.840 0.180 0.000 0.852 172 L CB 0.583 42.794 42.059 0.253 0.000 1.169 172 L HN 0.895 nan 8.230 nan 0.000 0.452 173 G N 3.316 112.182 108.800 0.111 0.000 2.422 173 G HA2 0.362 3.711 3.960 -1.020 0.000 0.218 173 G HA3 0.362 3.711 3.960 -1.020 0.000 0.218 173 G C 0.561 175.549 174.900 0.147 0.000 1.140 173 G CA 0.646 45.790 45.100 0.074 0.000 0.775 173 G HN 1.087 nan 8.290 nan 0.000 0.545 174 G N -2.022 106.884 108.800 0.176 0.000 2.322 174 G HA2 0.491 3.839 3.960 -1.020 0.000 0.295 174 G HA3 0.491 3.839 3.960 -1.020 0.000 0.295 174 G C -2.015 173.027 174.900 0.237 0.000 1.369 174 G CA -0.355 44.857 45.100 0.187 0.000 0.821 174 G HN 0.399 nan 8.290 nan 0.000 0.536 175 Q N -0.601 119.335 119.800 0.226 0.000 2.320 175 Q HA 0.593 4.321 4.340 -1.020 0.000 0.272 175 Q C -1.890 174.070 176.000 -0.066 0.000 1.023 175 Q CA -0.825 55.035 55.803 0.095 0.000 0.855 175 Q CB 2.671 31.474 28.738 0.108 0.000 1.367 175 Q HN 0.810 nan 8.270 nan 0.000 0.406 176 I N 3.478 123.900 120.570 -0.247 0.000 2.377 176 I HA 0.546 4.105 4.170 -1.020 0.000 0.293 176 I C -1.396 174.535 176.117 -0.311 0.000 0.987 176 I CA -0.833 60.146 61.300 -0.536 0.000 1.185 176 I CB 1.497 38.886 38.000 -1.018 0.000 1.341 176 I HN 0.446 nan 8.210 nan 0.000 0.455 177 V N 8.058 127.850 119.914 -0.205 0.000 2.417 177 V HA 0.382 3.890 4.120 -1.020 0.000 0.291 177 V C -0.052 176.026 176.094 -0.027 0.000 1.024 177 V CA -0.642 61.625 62.300 -0.055 0.000 0.861 177 V CB 1.616 33.486 31.823 0.078 0.000 0.985 177 V HN 0.549 nan 8.190 nan 0.000 0.436 178 L N 4.498 125.726 121.223 0.007 0.000 2.276 178 L HA 0.660 4.388 4.340 -1.020 0.000 0.286 178 L C 1.213 178.185 176.870 0.170 0.000 1.061 178 L CA 0.257 55.179 54.840 0.137 0.000 0.807 178 L CB 1.068 43.216 42.059 0.148 0.000 1.177 178 L HN 0.952 nan 8.230 nan 0.000 0.429 179 G N 2.049 110.995 108.800 0.242 0.000 2.159 179 G HA2 -0.018 3.330 3.960 -1.020 0.000 0.227 179 G HA3 -0.018 3.330 3.960 -1.020 0.000 0.227 179 G C 0.230 175.205 174.900 0.125 0.000 0.986 179 G CA -0.128 45.081 45.100 0.181 0.000 0.651 179 G HN 1.238 nan 8.290 nan 0.000 0.523 180 G N -1.804 107.065 108.800 0.116 0.000 2.360 180 G HA2 0.684 4.033 3.960 -1.020 0.000 0.276 180 G HA3 0.684 4.033 3.960 -1.020 0.000 0.276 180 G C -0.782 174.197 174.900 0.132 0.000 1.256 180 G CA 0.713 45.872 45.100 0.099 0.000 0.890 180 G HN 1.234 nan 8.290 nan 0.000 0.486 181 S N -0.677 115.140 115.700 0.195 0.000 2.667 181 S HA 0.689 4.547 4.470 -1.020 0.000 0.292 181 S C -1.799 172.986 174.600 0.308 0.000 1.126 181 S CA -0.555 57.862 58.200 0.362 0.000 0.881 181 S CB 2.142 65.636 63.200 0.490 0.000 1.132 181 S HN 0.670 nan 8.310 nan 0.000 0.492 182 D N 1.669 122.279 120.400 0.349 0.000 2.461 182 D HA 0.359 4.387 4.640 -1.020 0.000 0.240 182 D C -1.698 174.480 176.300 -0.204 0.000 1.094 182 D CA -2.241 51.832 54.000 0.121 0.000 0.868 182 D CB 1.477 42.418 40.800 0.235 0.000 1.062 182 D HN 0.053 nan 8.370 nan 0.000 0.530 183 P HA -0.157 nan 4.420 nan 0.000 0.219 183 P C 0.949 177.763 177.300 -0.811 0.000 1.146 183 P CA 0.788 63.360 63.100 -0.880 0.000 0.808 183 P CB 0.598 32.023 31.700 -0.459 0.000 0.779 184 Q N -1.080 118.385 119.800 -0.558 0.000 2.439 184 Q HA -0.133 3.595 4.340 -1.020 0.000 0.211 184 Q C 1.201 176.786 176.000 -0.692 0.000 0.978 184 Q CA 1.311 56.769 55.803 -0.575 0.000 0.897 184 Q CB -0.980 27.421 28.738 -0.561 0.000 0.956 184 Q HN 0.588 nan 8.270 nan 0.000 0.483 185 H N -2.236 116.540 119.070 -0.489 0.000 2.893 185 H HA 0.208 4.153 4.556 -1.018 0.000 0.270 185 H C -0.816 174.325 175.328 -0.313 0.000 1.095 185 H CA -0.367 55.409 56.048 -0.453 0.000 1.186 185 H CB 0.573 30.059 29.762 -0.460 0.000 1.562 185 H HN 0.199 nan 8.280 nan 0.000 0.536 186 Y N -1.010 119.075 120.300 -0.358 0.000 2.644 186 Y HA 0.528 4.466 4.550 -1.020 0.000 0.338 186 Y C -1.136 174.597 175.900 -0.279 0.000 1.119 186 Y CA -1.633 56.265 58.100 -0.336 0.000 1.060 186 Y CB 1.270 39.398 38.460 -0.554 0.000 1.294 186 Y HN 0.028 nan 8.280 nan 0.000 0.472 187 E N 0.858 121.065 120.200 0.011 0.000 2.312 187 E HA 0.668 4.406 4.350 -1.020 0.000 0.267 187 E C 0.203 176.815 176.600 0.021 0.000 0.894 187 E CA -0.863 55.510 56.400 -0.045 0.000 0.773 187 E CB 2.099 31.764 29.700 -0.059 0.000 1.241 187 E HN 1.446 nan 8.360 nan 0.000 0.432 188 G N 1.949 110.742 108.800 -0.011 0.000 2.569 188 G HA2 -0.260 3.088 3.960 -1.020 0.000 0.259 188 G HA3 -0.260 3.088 3.960 -1.020 0.000 0.259 188 G C -0.723 174.153 174.900 -0.041 0.000 1.263 188 G CA 0.028 45.118 45.100 -0.018 0.000 0.928 188 G HN 0.755 nan 8.290 nan 0.000 0.572 189 N N -0.701 117.911 118.700 -0.146 0.000 2.381 189 N HA 0.627 4.756 4.740 -1.020 0.000 0.294 189 N C -0.744 174.461 175.510 -0.508 0.000 1.216 189 N CA -0.620 52.294 53.050 -0.226 0.000 0.803 189 N CB 1.334 39.749 38.487 -0.120 0.000 1.372 189 N HN 0.288 nan 8.380 nan 0.000 0.500 190 F N 0.649 120.348 119.950 -0.418 0.000 2.450 190 F HA 0.157 4.071 4.527 -1.021 0.000 0.339 190 F C 0.730 176.060 175.800 -0.783 0.000 1.146 190 F CA 0.392 58.021 58.000 -0.618 0.000 1.267 190 F CB 0.409 38.928 39.000 -0.801 0.000 1.178 190 F HN 0.300 nan 8.300 nan 0.000 0.585 191 H N 0.901 119.867 119.070 -0.174 0.000 2.529 191 H HA 0.400 4.344 4.556 -1.020 0.000 0.348 191 H C -1.300 173.894 175.328 -0.224 0.000 1.079 191 H CA -0.687 55.310 56.048 -0.086 0.000 1.198 191 H CB 1.021 30.846 29.762 0.106 0.000 1.521 191 H HN 0.408 nan 8.280 nan 0.000 0.514 192 Y N 1.887 122.302 120.300 0.193 0.000 2.457 192 Y HA 0.511 4.449 4.550 -1.020 0.000 0.333 192 Y C -0.385 175.556 175.900 0.068 0.000 1.119 192 Y CA -0.914 57.221 58.100 0.060 0.000 1.143 192 Y CB 1.105 39.569 38.460 0.006 0.000 1.230 192 Y HN 0.403 nan 8.280 nan 0.000 0.469 193 I N 1.293 121.967 120.570 0.173 0.000 2.569 193 I HA 0.230 3.788 4.170 -1.020 0.000 0.290 193 I C -0.594 175.578 176.117 0.091 0.000 1.088 193 I CA -0.719 60.651 61.300 0.117 0.000 1.047 193 I CB 1.732 39.787 38.000 0.092 0.000 1.237 193 I HN 0.545 nan 8.210 nan 0.000 0.421 194 N N 5.101 123.843 118.700 0.070 0.000 2.492 194 N HA 0.309 4.438 4.740 -1.020 0.000 0.262 194 N C -0.562 174.975 175.510 0.044 0.000 1.202 194 N CA -0.496 52.583 53.050 0.048 0.000 0.926 194 N CB 0.697 39.198 38.487 0.024 0.000 1.078 194 N HN 0.399 nan 8.380 nan 0.000 0.454 195 L N 2.984 124.232 121.223 0.042 0.000 2.506 195 L HA -0.074 3.654 4.340 -1.020 0.000 0.281 195 L C 1.742 178.599 176.870 -0.021 0.000 1.228 195 L CA -0.490 54.359 54.840 0.015 0.000 0.850 195 L CB 0.334 42.364 42.059 -0.049 0.000 1.110 195 L HN 0.595 nan 8.230 nan 0.000 0.496 196 I N 0.890 121.445 120.570 -0.025 0.000 2.226 196 I HA -0.139 3.419 4.170 -1.020 0.000 0.245 196 I C 0.980 177.058 176.117 -0.065 0.000 1.100 196 I CA 1.531 62.811 61.300 -0.033 0.000 1.374 196 I CB -1.047 36.939 38.000 -0.023 0.000 1.057 196 I HN 0.737 nan 8.210 nan 0.000 0.413 197 K N -0.067 120.266 120.400 -0.112 0.000 2.578 197 K HA 0.276 3.984 4.320 -1.020 0.000 0.269 197 K C -0.407 176.016 176.600 -0.296 0.000 0.941 197 K CA -0.674 55.516 56.287 -0.161 0.000 0.847 197 K CB 1.326 33.744 32.500 -0.136 0.000 1.397 197 K HN -0.021 nan 8.250 nan 0.000 0.422 198 T N -1.209 113.131 114.554 -0.356 0.000 2.903 198 T HA 0.417 4.155 4.350 -1.020 0.000 0.314 198 T C 1.116 175.350 174.700 -0.775 0.000 1.078 198 T CA 0.925 62.623 62.100 -0.671 0.000 1.114 198 T CB 0.740 69.340 68.868 -0.447 0.000 0.987 198 T HN 1.265 nan 8.240 nan 0.000 0.548 199 G N 0.191 108.129 108.800 -1.436 0.000 2.481 199 G HA2 -0.019 3.329 3.960 -1.020 0.000 0.200 199 G HA3 -0.019 3.329 3.960 -1.020 0.000 0.200 199 G C -0.044 174.469 174.900 -0.645 0.000 1.012 199 G CA -0.024 44.593 45.100 -0.805 0.000 0.676 199 G HN 1.663 nan 8.290 nan 0.000 0.488 200 V N 0.264 119.747 119.914 -0.717 0.000 3.012 200 V HA 0.710 4.218 4.120 -1.020 0.000 0.307 200 V C -1.265 174.762 176.094 -0.111 0.000 1.166 200 V CA -1.095 61.092 62.300 -0.189 0.000 0.974 200 V CB 1.545 33.337 31.823 -0.052 0.000 1.040 200 V HN 0.448 nan 8.190 nan 0.000 0.428 201 W N 4.862 126.334 121.300 0.286 0.000 1.518 201 W HA 0.551 4.598 4.660 -1.023 0.000 0.426 201 W C 0.378 176.991 176.519 0.157 0.000 0.675 201 W CA -0.038 57.470 57.345 0.273 0.000 1.936 201 W CB 0.184 29.808 29.460 0.274 0.000 1.749 201 W HN 0.630 nan 8.180 nan 0.000 0.247 202 Q N 2.951 122.897 119.800 0.243 0.000 2.323 202 Q HA 0.600 4.328 4.340 -1.020 0.000 0.271 202 Q C -0.539 175.522 176.000 0.102 0.000 1.048 202 Q CA -0.759 55.134 55.803 0.150 0.000 0.792 202 Q CB 1.735 30.529 28.738 0.092 0.000 1.280 202 Q HN 0.459 nan 8.270 nan 0.000 0.441 203 I N -0.710 119.911 120.570 0.085 0.000 3.067 203 I HA 0.606 4.165 4.170 -1.020 0.000 0.312 203 I C -0.764 175.368 176.117 0.026 0.000 1.073 203 I CA -1.340 59.992 61.300 0.053 0.000 1.016 203 I CB 1.943 39.979 38.000 0.059 0.000 1.227 203 I HN 0.504 nan 8.210 nan 0.000 0.456 204 Q N 2.540 122.345 119.800 0.009 0.000 2.288 204 Q HA 0.467 4.195 4.340 -1.020 0.000 0.254 204 Q C -0.994 174.983 176.000 -0.038 0.000 0.932 204 Q CA 0.014 55.812 55.803 -0.009 0.000 0.902 204 Q CB 1.273 30.003 28.738 -0.015 0.000 1.203 204 Q HN 0.740 nan 8.270 nan 0.000 0.415 205 M N 3.811 123.382 119.600 -0.049 0.000 2.311 205 M HA 0.353 4.222 4.480 -1.020 0.000 0.325 205 M C -0.528 175.727 176.300 -0.074 0.000 1.061 205 M CA -0.183 55.066 55.300 -0.085 0.000 0.957 205 M CB 1.129 33.649 32.600 -0.133 0.000 1.646 205 M HN 0.644 nan 8.290 nan 0.000 0.434 206 K N 2.363 122.716 120.400 -0.078 0.000 2.358 206 K HA 0.428 4.136 4.320 -1.020 0.000 0.197 206 K C 0.055 176.704 176.600 0.083 0.000 1.025 206 K CA -0.074 56.209 56.287 -0.007 0.000 1.104 206 K CB 1.001 33.464 32.500 -0.062 0.000 0.855 206 K HN 0.835 nan 8.250 nan 0.000 0.531 207 G N 0.365 109.186 108.800 0.034 0.000 2.405 207 G HA2 0.250 3.598 3.960 -1.020 0.000 0.303 207 G HA3 0.250 3.598 3.960 -1.020 0.000 0.303 207 G C -1.763 173.058 174.900 -0.132 0.000 1.644 207 G CA -0.796 44.289 45.100 -0.026 0.000 0.899 207 G HN -0.112 nan 8.290 nan 0.000 0.667 208 V N 1.146 120.919 119.914 -0.236 0.000 2.448 208 V HA 0.724 4.232 4.120 -1.020 0.000 0.295 208 V C 0.195 176.122 176.094 -0.279 0.000 1.025 208 V CA -0.658 61.407 62.300 -0.392 0.000 0.859 208 V CB 1.648 33.135 31.823 -0.560 0.000 0.988 208 V HN 0.797 nan 8.190 nan 0.000 0.431 209 S N 3.403 118.921 115.700 -0.303 0.000 2.472 209 S HA 0.617 4.475 4.470 -1.020 0.000 0.303 209 S C -0.381 174.099 174.600 -0.200 0.000 1.099 209 S CA -0.541 57.536 58.200 -0.204 0.000 1.077 209 S CB 1.928 65.028 63.200 -0.166 0.000 1.031 209 S HN 0.442 nan 8.310 nan 0.000 0.487 210 V N 3.736 123.570 119.914 -0.133 0.000 2.383 210 V HA 0.650 4.158 4.120 -1.020 0.000 0.275 210 V C 1.051 177.108 176.094 -0.061 0.000 1.036 210 V CA 0.941 63.184 62.300 -0.095 0.000 0.889 210 V CB 0.228 32.009 31.823 -0.070 0.000 0.985 210 V HN 1.248 nan 8.190 nan 0.000 0.459 211 G N 5.494 114.269 108.800 -0.041 0.000 2.536 211 G HA2 -0.306 3.043 3.960 -1.020 0.000 0.280 211 G HA3 -0.306 3.043 3.960 -1.020 0.000 0.280 211 G C 0.938 175.811 174.900 -0.044 0.000 1.152 211 G CA 0.686 45.770 45.100 -0.027 0.000 0.970 211 G HN 1.419 nan 8.290 nan 0.000 0.549 212 S N -0.555 115.120 115.700 -0.043 0.000 2.523 212 S HA 0.528 4.386 4.470 -1.020 0.000 0.217 212 S C 0.906 175.468 174.600 -0.062 0.000 0.996 212 S CA 1.070 59.239 58.200 -0.052 0.000 0.921 212 S CB 0.243 63.418 63.200 -0.041 0.000 0.829 212 S HN 2.093 nan 8.310 nan 0.000 0.495 213 S N 1.474 117.140 115.700 -0.058 0.000 2.475 213 S HA 0.518 4.376 4.470 -1.020 0.000 0.298 213 S C -0.285 174.272 174.600 -0.071 0.000 1.119 213 S CA -0.544 57.621 58.200 -0.059 0.000 1.085 213 S CB 1.031 64.206 63.200 -0.043 0.000 1.028 213 S HN 0.136 nan 8.310 nan 0.000 0.489 214 T N 4.987 119.496 114.554 -0.074 0.000 2.754 214 T HA 0.090 3.828 4.350 -1.020 0.000 0.282 214 T C 1.124 175.788 174.700 -0.061 0.000 0.923 214 T CA -0.399 61.653 62.100 -0.081 0.000 1.164 214 T CB 0.105 68.927 68.868 -0.076 0.000 0.873 214 T HN 0.593 nan 8.240 nan 0.000 0.537 215 L N 3.548 124.729 121.223 -0.070 0.000 2.049 215 L HA 0.324 4.052 4.340 -1.020 0.000 0.203 215 L C 0.495 177.352 176.870 -0.022 0.000 1.074 215 L CA 1.675 56.488 54.840 -0.045 0.000 0.749 215 L CB -0.096 41.931 42.059 -0.053 0.000 0.907 215 L HN 0.537 nan 8.230 nan 0.000 0.439 216 L N -2.836 118.369 121.223 -0.030 0.000 2.303 216 L HA 0.272 4.000 4.340 -1.020 0.000 0.256 216 L C 0.561 177.426 176.870 -0.009 0.000 1.034 216 L CA -0.661 54.189 54.840 0.017 0.000 0.832 216 L CB 2.193 44.308 42.059 0.093 0.000 1.403 216 L HN 0.112 nan 8.230 nan 0.000 0.419 217 c N 1.091 119.718 118.600 0.046 0.000 4.454 217 c HA -0.142 3.817 4.570 -1.020 0.000 0.301 217 c C 1.888 175.985 174.090 0.012 0.000 1.366 217 c CA 0.275 56.622 56.329 0.030 0.000 2.016 217 c CB -1.513 40.954 42.510 -0.072 0.000 1.253 217 c HN 0.945 nan 8.230 nan 0.000 0.770 218 E N 1.486 121.700 120.200 0.022 0.000 2.023 218 E HA -0.184 3.554 4.350 -1.020 0.000 0.196 218 E C 1.150 177.763 176.600 0.022 0.000 1.003 218 E CA 2.388 58.797 56.400 0.016 0.000 0.809 218 E CB -0.339 29.370 29.700 0.015 0.000 0.755 218 E HN 1.039 nan 8.360 nan 0.000 0.449 219 D N -0.396 120.020 120.400 0.027 0.000 2.690 219 D HA 0.360 4.388 4.640 -1.020 0.000 0.236 219 D C 0.521 176.838 176.300 0.028 0.000 1.218 219 D CA 0.353 54.369 54.000 0.026 0.000 0.829 219 D CB 0.013 40.828 40.800 0.025 0.000 1.009 219 D HN 0.214 nan 8.370 nan 0.000 0.482 220 G N -0.549 108.267 108.800 0.026 0.000 2.755 220 G HA2 0.029 3.378 3.960 -1.020 0.000 0.686 220 G HA3 0.029 3.378 3.960 -1.020 0.000 0.686 220 G C 0.071 174.994 174.900 0.039 0.000 1.427 220 G CA -0.728 44.384 45.100 0.020 0.000 0.873 220 G HN 1.125 nan 8.290 nan 0.000 0.580 221 c N -0.772 117.849 118.600 0.035 0.000 3.254 221 c HA 0.872 4.830 4.570 -1.020 0.000 0.374 221 c C -0.388 173.746 174.090 0.074 0.000 1.710 221 c CA -1.129 55.251 56.329 0.085 0.000 1.149 221 c CB 0.756 43.364 42.510 0.163 0.000 2.019 221 c HN 1.277 nan 8.230 nan 0.000 0.427 222 L N 1.341 122.647 121.223 0.140 0.000 2.342 222 L HA 0.773 4.501 4.340 -1.020 0.000 0.271 222 L C 0.008 176.968 176.870 0.151 0.000 1.008 222 L CA -0.545 54.364 54.840 0.114 0.000 0.818 222 L CB 1.800 43.923 42.059 0.107 0.000 1.296 222 L HN 1.067 nan 8.230 nan 0.000 0.427 223 A N 2.997 125.868 122.820 0.085 0.000 2.363 223 A HA 0.590 4.299 4.320 -1.020 0.000 0.296 223 A C -1.055 176.575 177.584 0.076 0.000 1.237 223 A CA -0.432 51.644 52.037 0.065 0.000 0.773 223 A CB 1.094 20.050 19.000 -0.072 0.000 1.153 223 A HN 0.569 nan 8.150 nan 0.000 0.473 224 L N 3.629 124.918 121.223 0.109 0.000 2.367 224 L HA 0.503 4.231 4.340 -1.020 0.000 0.275 224 L C -0.444 176.488 176.870 0.103 0.000 1.129 224 L CA 0.260 55.176 54.840 0.128 0.000 0.839 224 L CB 1.286 43.422 42.059 0.130 0.000 1.133 224 L HN 0.399 nan 8.230 nan 0.000 0.453 225 V N 4.824 124.837 119.914 0.166 0.000 2.288 225 V HA 0.298 3.806 4.120 -1.020 0.000 0.266 225 V C -0.513 175.661 176.094 0.133 0.000 1.048 225 V CA -0.496 61.898 62.300 0.157 0.000 0.842 225 V CB 0.672 32.647 31.823 0.253 0.000 1.064 225 V HN 0.719 nan 8.190 nan 0.000 0.472 226 D N 3.378 123.813 120.400 0.059 0.000 2.461 226 D HA 0.215 4.243 4.640 -1.020 0.000 0.240 226 D C 1.370 177.646 176.300 -0.041 0.000 1.094 226 D CA -0.193 53.813 54.000 0.011 0.000 0.868 226 D CB 1.887 42.724 40.800 0.062 0.000 1.062 226 D HN 0.556 nan 8.370 nan 0.000 0.530 227 T N -0.073 114.360 114.554 -0.201 0.000 3.051 227 T HA 0.029 3.768 4.350 -1.020 0.000 0.269 227 T C 1.638 176.352 174.700 0.023 0.000 1.127 227 T CA 0.596 62.549 62.100 -0.246 0.000 1.107 227 T CB 0.110 68.443 68.868 -0.893 0.000 0.898 227 T HN 0.324 nan 8.240 nan 0.000 0.517 228 G N 0.535 109.337 108.800 0.004 0.000 3.088 228 G HA2 0.528 3.877 3.960 -1.020 0.000 0.217 228 G HA3 0.528 3.877 3.960 -1.020 0.000 0.217 228 G C 0.459 175.392 174.900 0.054 0.000 1.159 228 G CA 0.008 45.130 45.100 0.037 0.000 0.760 228 G HN 0.785 nan 8.290 nan 0.000 0.550 229 A N 0.145 123.001 122.820 0.061 0.000 2.309 229 A HA 0.637 4.345 4.320 -1.020 0.000 0.298 229 A C 1.383 178.974 177.584 0.012 0.000 1.165 229 A CA -0.052 52.016 52.037 0.052 0.000 0.821 229 A CB 1.042 20.091 19.000 0.083 0.000 1.102 229 A HN 0.095 nan 8.150 nan 0.000 0.500 230 S N 0.501 116.116 115.700 -0.143 0.000 2.387 230 S HA 0.029 3.887 4.470 -1.020 0.000 0.226 230 S C 0.068 174.452 174.600 -0.360 0.000 1.026 230 S CA 1.328 59.292 58.200 -0.394 0.000 0.972 230 S CB -0.339 62.290 63.200 -0.950 0.000 0.814 230 S HN 0.688 nan 8.310 nan 0.000 0.477 231 Y N -0.270 120.144 120.300 0.190 0.000 2.650 231 Y HA 0.559 4.493 4.550 -1.028 0.000 0.331 231 Y C 0.139 176.164 175.900 0.209 0.000 1.082 231 Y CA -1.936 56.307 58.100 0.238 0.000 1.171 231 Y CB 0.304 38.934 38.460 0.284 0.000 1.326 231 Y HN -0.097 nan 8.280 nan 0.000 0.513 232 I N 2.030 122.852 120.570 0.420 0.000 2.471 232 I HA 0.224 3.782 4.170 -1.020 0.000 0.286 232 I C -0.018 176.294 176.117 0.326 0.000 1.079 232 I CA 0.081 61.569 61.300 0.314 0.000 1.398 232 I CB 0.399 38.580 38.000 0.302 0.000 1.403 232 I HN 0.600 nan 8.210 nan 0.000 0.530 233 S N 4.483 120.330 115.700 0.246 0.000 2.536 233 S HA 0.913 4.771 4.470 -1.020 0.000 0.298 233 S C -0.379 174.149 174.600 -0.121 0.000 1.083 233 S CA -0.661 57.606 58.200 0.112 0.000 0.995 233 S CB 2.187 65.454 63.200 0.111 0.000 1.058 233 S HN 0.778 nan 8.310 nan 0.000 0.488 234 G N 0.674 109.177 108.800 -0.495 0.000 2.733 234 G HA2 0.630 3.978 3.960 -1.020 0.000 0.288 234 G HA3 0.630 3.978 3.960 -1.020 0.000 0.288 234 G C -0.394 174.132 174.900 -0.623 0.000 1.373 234 G CA -0.553 43.829 45.100 -1.197 0.000 0.895 234 G HN 1.327 nan 8.290 nan 0.000 0.479 235 S N -0.814 114.532 115.700 -0.588 0.000 2.573 235 S HA 0.148 4.006 4.470 -1.020 0.000 0.277 235 S C 1.490 175.971 174.600 -0.197 0.000 1.346 235 S CA 0.740 58.776 58.200 -0.273 0.000 1.034 235 S CB 0.976 64.065 63.200 -0.186 0.000 0.879 235 S HN 0.562 nan 8.310 nan 0.000 0.528 236 T N 2.259 116.756 114.554 -0.095 0.000 2.685 236 T HA -0.196 3.542 4.350 -1.020 0.000 0.268 236 T C 2.166 176.844 174.700 -0.036 0.000 1.034 236 T CA 2.197 64.275 62.100 -0.038 0.000 1.149 236 T CB -0.818 68.045 68.868 -0.008 0.000 0.860 236 T HN 0.955 nan 8.240 nan 0.000 0.449 237 S N 0.709 116.383 115.700 -0.043 0.000 2.414 237 S HA -0.012 3.846 4.470 -1.020 0.000 0.227 237 S C 2.272 176.858 174.600 -0.023 0.000 1.022 237 S CA 1.043 59.230 58.200 -0.021 0.000 0.958 237 S CB -0.322 62.875 63.200 -0.005 0.000 0.797 237 S HN 0.401 nan 8.310 nan 0.000 0.493 238 S N 2.093 117.760 115.700 -0.055 0.000 2.383 238 S HA 0.109 3.968 4.470 -1.020 0.000 0.227 238 S C 1.749 176.316 174.600 -0.055 0.000 1.026 238 S CA 0.943 59.136 58.200 -0.011 0.000 0.981 238 S CB -0.380 62.808 63.200 -0.020 0.000 0.818 238 S HN 0.392 nan 8.310 nan 0.000 0.472 239 I N 2.188 122.660 120.570 -0.163 0.000 2.315 239 I HA -0.084 3.475 4.170 -1.020 0.000 0.248 239 I C 2.368 178.369 176.117 -0.193 0.000 1.117 239 I CA 1.063 62.252 61.300 -0.185 0.000 1.404 239 I CB -1.420 36.470 38.000 -0.183 0.000 1.071 239 I HN 0.358 nan 8.210 nan 0.000 0.419 240 E N 0.873 121.022 120.200 -0.086 0.000 2.070 240 E HA -0.262 3.476 4.350 -1.020 0.000 0.197 240 E C 2.160 178.725 176.600 -0.059 0.000 1.004 240 E CA 1.553 57.930 56.400 -0.040 0.000 0.805 240 E CB -0.056 29.655 29.700 0.018 0.000 0.744 240 E HN 0.482 nan 8.360 nan 0.000 0.451 241 K N 0.290 120.670 120.400 -0.034 0.000 2.057 241 K HA -0.136 3.572 4.320 -1.020 0.000 0.206 241 K C 2.199 178.779 176.600 -0.033 0.000 1.050 241 K CA 0.668 56.946 56.287 -0.016 0.000 0.935 241 K CB -0.167 32.342 32.500 0.015 0.000 0.715 241 K HN 0.024 nan 8.250 nan 0.000 0.439 242 L N 0.974 122.173 121.223 -0.040 0.000 2.042 242 L HA -0.156 3.572 4.340 -1.020 0.000 0.210 242 L C 1.983 178.779 176.870 -0.122 0.000 1.076 242 L CA 1.766 56.571 54.840 -0.058 0.000 0.749 242 L CB -0.225 41.823 42.059 -0.019 0.000 0.893 242 L HN 0.179 nan 8.230 nan 0.000 0.432 243 M N -1.215 118.258 119.600 -0.212 0.000 2.349 243 M HA -0.062 3.807 4.480 -1.020 0.000 0.266 243 M C 2.099 178.339 176.300 -0.100 0.000 1.076 243 M CA 0.903 56.050 55.300 -0.255 0.000 1.126 243 M CB -1.137 31.085 32.600 -0.630 0.000 1.392 243 M HN 0.323 nan 8.290 nan 0.000 0.440 244 E N 1.082 121.244 120.200 -0.064 0.000 2.038 244 E HA -0.126 3.612 4.350 -1.020 0.000 0.195 244 E C 1.930 178.521 176.600 -0.015 0.000 1.000 244 E CA 1.744 58.133 56.400 -0.017 0.000 0.803 244 E CB -0.009 29.686 29.700 -0.009 0.000 0.750 244 E HN 0.390 nan 8.360 nan 0.000 0.448 245 A N 0.795 123.599 122.820 -0.026 0.000 1.972 245 A HA -0.109 3.600 4.320 -1.020 0.000 0.219 245 A C 2.381 179.959 177.584 -0.010 0.000 1.169 245 A CA 1.116 53.142 52.037 -0.019 0.000 0.635 245 A CB -0.488 18.495 19.000 -0.028 0.000 0.810 245 A HN 0.305 nan 8.150 nan 0.000 0.446 246 L N -1.433 119.781 121.223 -0.016 0.000 2.509 246 L HA 0.179 3.907 4.340 -1.020 0.000 0.222 246 L C 1.605 178.494 176.870 0.032 0.000 1.123 246 L CA 0.467 55.318 54.840 0.017 0.000 0.856 246 L CB -0.309 41.762 42.059 0.019 0.000 0.985 246 L HN 0.561 nan 8.230 nan 0.000 0.456 247 G N 0.922 109.733 108.800 0.019 0.000 2.221 247 G HA2 -0.246 3.102 3.960 -1.020 0.000 0.265 247 G HA3 -0.246 3.102 3.960 -1.020 0.000 0.265 247 G C 0.241 175.169 174.900 0.047 0.000 1.041 247 G CA 0.223 45.342 45.100 0.030 0.000 0.807 247 G HN 0.498 nan 8.290 nan 0.000 0.502 248 A N -0.477 122.375 122.820 0.052 0.000 2.295 248 A HA 0.786 4.494 4.320 -1.020 0.000 0.318 248 A C 0.420 178.107 177.584 0.173 0.000 1.134 248 A CA -0.398 51.701 52.037 0.102 0.000 0.827 248 A CB 0.874 19.932 19.000 0.097 0.000 1.136 248 A HN 0.332 nan 8.150 nan 0.000 0.493 249 K N 0.944 121.448 120.400 0.173 0.000 2.185 249 K HA 0.272 3.980 4.320 -1.020 0.000 0.269 249 K C -0.635 176.007 176.600 0.070 0.000 0.987 249 K CA -0.725 55.636 56.287 0.124 0.000 0.865 249 K CB 1.579 34.105 32.500 0.043 0.000 1.090 249 K HN 0.587 nan 8.250 nan 0.000 0.450 250 K N 3.973 124.337 120.400 -0.061 0.000 2.363 250 K HA 0.043 3.752 4.320 -1.020 0.000 0.289 250 K C -0.112 176.282 176.600 -0.345 0.000 1.063 250 K CA 0.243 56.230 56.287 -0.499 0.000 0.967 250 K CB 0.397 32.684 32.500 -0.355 0.000 0.987 250 K HN 0.401 nan 8.250 nan 0.000 0.473 251 R N 3.092 123.360 120.500 -0.387 0.000 2.524 251 R HA 0.228 3.957 4.340 -1.020 0.000 0.236 251 R C 0.967 177.063 176.300 -0.340 0.000 1.240 251 R CA -0.745 55.194 56.100 -0.268 0.000 1.111 251 R CB 0.019 30.219 30.300 -0.166 0.000 1.436 251 R HN 0.564 nan 8.270 nan 0.000 0.573 252 L N -0.045 120.959 121.223 -0.365 0.000 2.156 252 L HA -0.000 3.728 4.340 -1.020 0.000 0.208 252 L C 0.808 177.201 176.870 -0.794 0.000 1.095 252 L CA 1.868 56.324 54.840 -0.639 0.000 0.770 252 L CB 0.100 41.660 42.059 -0.833 0.000 0.914 252 L HN 0.467 nan 8.230 nan 0.000 0.439 253 F N -1.181 118.737 119.950 -0.053 0.000 2.772 253 F HA 0.321 4.264 4.527 -0.974 0.000 0.316 253 F C -0.188 175.657 175.800 0.074 0.000 1.114 253 F CA -1.046 56.961 58.000 0.011 0.000 1.191 253 F CB -0.012 39.007 39.000 0.032 0.000 1.065 253 F HN 0.117 nan 8.300 nan 0.000 0.534 254 D N -2.138 118.279 120.400 0.029 0.000 2.738 254 D HA 0.231 4.259 4.640 -1.020 0.000 0.308 254 D C -1.539 174.565 176.300 -0.327 0.000 1.311 254 D CA -0.633 53.309 54.000 -0.097 0.000 0.799 254 D CB 1.057 41.895 40.800 0.062 0.000 1.332 254 D HN -0.154 nan 8.370 nan 0.000 0.441 255 Y N -0.820 119.344 120.300 -0.226 0.000 2.429 255 Y HA 0.582 4.519 4.550 -1.021 0.000 0.342 255 Y C 0.158 176.018 175.900 -0.067 0.000 1.004 255 Y CA -0.752 57.273 58.100 -0.126 0.000 1.075 255 Y CB 2.308 40.690 38.460 -0.130 0.000 1.214 255 Y HN 0.495 nan 8.280 nan 0.000 0.455 256 V N 0.958 120.946 119.914 0.125 0.000 2.962 256 V HA 0.954 4.462 4.120 -1.020 0.000 0.313 256 V C -0.956 175.191 176.094 0.088 0.000 1.099 256 V CA -1.094 61.257 62.300 0.084 0.000 0.971 256 V CB 1.319 33.164 31.823 0.038 0.000 1.028 256 V HN 0.649 nan 8.190 nan 0.000 0.430 257 V N -0.208 119.747 119.914 0.069 0.000 3.001 257 V HA 0.659 4.167 4.120 -1.020 0.000 0.314 257 V C -0.159 175.954 176.094 0.033 0.000 1.099 257 V CA -1.180 61.153 62.300 0.054 0.000 0.989 257 V CB 1.701 33.559 31.823 0.057 0.000 1.040 257 V HN 0.986 nan 8.190 nan 0.000 0.434 258 K N 1.127 121.544 120.400 0.027 0.000 2.448 258 K HA 0.161 3.869 4.320 -1.020 0.000 0.278 258 K C 0.872 177.478 176.600 0.011 0.000 1.009 258 K CA 0.175 56.474 56.287 0.019 0.000 0.995 258 K CB 0.614 33.127 32.500 0.022 0.000 0.917 258 K HN 0.864 nan 8.250 nan 0.000 0.481 259 c N 2.372 120.970 118.600 -0.002 0.000 2.410 259 c HA -0.118 3.840 4.570 -1.020 0.000 0.281 259 c C 2.247 176.324 174.090 -0.021 0.000 1.318 259 c CA 1.011 57.317 56.329 -0.038 0.000 1.776 259 c CB -1.161 41.310 42.510 -0.065 0.000 1.942 259 c HN 0.921 nan 8.230 nan 0.000 0.508 260 N N 1.115 119.833 118.700 0.030 0.000 2.457 260 N HA -0.103 4.025 4.740 -1.020 0.000 0.180 260 N C 1.134 176.681 175.510 0.061 0.000 1.050 260 N CA 0.962 54.057 53.050 0.075 0.000 0.906 260 N CB -0.577 37.953 38.487 0.072 0.000 0.968 260 N HN 0.593 nan 8.380 nan 0.000 0.445 261 E N 0.168 120.390 120.200 0.037 0.000 2.371 261 E HA 0.060 3.798 4.350 -1.020 0.000 0.194 261 E C 1.858 178.471 176.600 0.022 0.000 1.012 261 E CA 0.422 56.841 56.400 0.032 0.000 0.860 261 E CB -0.142 29.577 29.700 0.031 0.000 0.811 261 E HN 0.520 nan 8.360 nan 0.000 0.502 262 G N 2.636 111.439 108.800 0.004 0.000 2.586 262 G HA2 -0.252 3.096 3.960 -1.020 0.000 0.218 262 G HA3 -0.252 3.096 3.960 -1.020 0.000 0.218 262 G C -0.797 174.082 174.900 -0.036 0.000 1.216 262 G CA 0.764 45.842 45.100 -0.036 0.000 0.786 262 G HN 0.244 nan 8.290 nan 0.000 0.583 263 P HA -0.025 nan 4.420 nan 0.000 0.221 263 P C 1.880 179.187 177.300 0.012 0.000 1.145 263 P CA 1.951 65.070 63.100 0.032 0.000 0.795 263 P CB -0.164 31.602 31.700 0.110 0.000 0.775 264 T N -4.601 109.965 114.554 0.020 0.000 3.107 264 T HA 0.175 3.914 4.350 -1.020 0.000 0.249 264 T C 0.631 175.346 174.700 0.026 0.000 1.096 264 T CA -0.145 61.968 62.100 0.021 0.000 1.012 264 T CB -0.777 68.107 68.868 0.026 0.000 0.977 264 T HN -0.076 nan 8.240 nan 0.000 0.527 265 L N 2.002 123.240 121.223 0.024 0.000 2.467 265 L HA 0.321 4.049 4.340 -1.020 0.000 0.270 265 L C -1.952 174.980 176.870 0.102 0.000 1.205 265 L CA -2.092 52.791 54.840 0.072 0.000 0.828 265 L CB -0.077 42.047 42.059 0.109 0.000 1.101 265 L HN 0.040 nan 8.230 nan 0.000 0.479 266 P HA 0.027 nan 4.420 nan 0.000 0.269 266 P C -1.041 176.369 177.300 0.183 0.000 1.215 266 P CA -0.340 62.826 63.100 0.109 0.000 0.780 266 P CB 0.334 32.074 31.700 0.066 0.000 0.898 267 D N 1.175 121.650 120.400 0.125 0.000 2.472 267 D HA 0.075 4.103 4.640 -1.020 0.000 0.237 267 D C 0.224 176.567 176.300 0.070 0.000 1.141 267 D CA 0.788 54.870 54.000 0.137 0.000 0.875 267 D CB 0.047 40.889 40.800 0.070 0.000 1.192 267 D HN 0.185 nan 8.370 nan 0.000 0.450 268 I N 1.069 121.673 120.570 0.056 0.000 2.433 268 I HA 0.245 3.804 4.170 -1.020 0.000 0.292 268 I C 0.024 176.035 176.117 -0.177 0.000 1.001 268 I CA -0.584 60.623 61.300 -0.154 0.000 1.119 268 I CB 1.720 39.537 38.000 -0.304 0.000 1.289 268 I HN 0.037 nan 8.210 nan 0.000 0.438 269 S N 5.171 120.660 115.700 -0.351 0.000 2.502 269 S HA 0.651 4.510 4.470 -1.020 0.000 0.304 269 S C -0.839 173.459 174.600 -0.503 0.000 1.097 269 S CA -0.468 57.581 58.200 -0.252 0.000 1.045 269 S CB 1.023 64.146 63.200 -0.128 0.000 1.019 269 S HN 0.277 nan 8.310 nan 0.000 0.481 270 F N 2.281 122.276 119.950 0.076 0.000 2.427 270 F HA 0.335 4.250 4.527 -1.018 0.000 0.346 270 F C 0.674 176.553 175.800 0.130 0.000 1.120 270 F CA -0.659 57.360 58.000 0.032 0.000 1.033 270 F CB 0.945 39.954 39.000 0.015 0.000 1.126 270 F HN 0.592 nan 8.300 nan 0.000 0.462 271 H N 5.418 124.532 119.070 0.072 0.000 2.690 271 H HA 0.589 4.533 4.556 -1.020 0.000 0.289 271 H C -1.376 173.998 175.328 0.076 0.000 1.089 271 H CA -0.525 55.553 56.048 0.050 0.000 1.299 271 H CB 0.524 30.272 29.762 -0.023 0.000 1.405 271 H HN 0.608 nan 8.280 nan 0.000 0.463 272 L N 5.287 126.568 121.223 0.097 0.000 2.439 272 L HA 0.309 4.037 4.340 -1.020 0.000 0.270 272 L C 0.938 177.856 176.870 0.080 0.000 0.972 272 L CA -0.180 54.684 54.840 0.040 0.000 0.836 272 L CB 1.987 44.087 42.059 0.067 0.000 1.255 272 L HN 0.994 nan 8.230 nan 0.000 0.404 273 G N 2.713 111.494 108.800 -0.031 0.000 2.622 273 G HA2 -0.304 3.044 3.960 -1.020 0.000 0.307 273 G HA3 -0.304 3.044 3.960 -1.020 0.000 0.307 273 G C 0.650 175.531 174.900 -0.031 0.000 1.226 273 G CA 0.261 45.366 45.100 0.008 0.000 0.997 273 G HN 1.046 nan 8.290 nan 0.000 0.551 274 G N 0.325 109.150 108.800 0.042 0.000 3.820 274 G HA2 0.546 3.894 3.960 -1.020 0.000 0.293 274 G HA3 0.546 3.894 3.960 -1.020 0.000 0.293 274 G C 0.138 175.028 174.900 -0.016 0.000 1.152 274 G CA 1.165 46.285 45.100 0.034 0.000 0.921 274 G HN 0.781 nan 8.290 nan 0.000 0.544 275 K N 0.204 120.599 120.400 -0.009 0.000 2.532 275 K HA 0.395 4.103 4.320 -1.020 0.000 0.265 275 K C -1.217 175.326 176.600 -0.096 0.000 0.948 275 K CA -0.709 55.444 56.287 -0.223 0.000 0.842 275 K CB 1.843 33.948 32.500 -0.659 0.000 1.392 275 K HN -0.084 nan 8.250 nan 0.000 0.436 276 E N 2.692 122.771 120.200 -0.203 0.000 2.134 276 E HA 0.169 3.907 4.350 -1.020 0.000 0.278 276 E C -1.212 175.232 176.600 -0.260 0.000 0.959 276 E CA -0.383 55.960 56.400 -0.094 0.000 0.783 276 E CB 0.953 30.589 29.700 -0.106 0.000 1.095 276 E HN 0.421 nan 8.360 nan 0.000 0.399 277 Y N 1.039 121.321 120.300 -0.030 0.000 2.335 277 Y HA 0.191 4.130 4.550 -1.018 0.000 0.339 277 Y C 0.623 176.631 175.900 0.180 0.000 0.987 277 Y CA -0.308 57.701 58.100 -0.152 0.000 1.140 277 Y CB 1.467 39.623 38.460 -0.508 0.000 1.173 277 Y HN 0.148 nan 8.280 nan 0.000 0.486 278 T N 5.644 120.416 114.554 0.363 0.000 2.794 278 T HA 0.552 4.290 4.350 -1.020 0.000 0.280 278 T C -0.446 174.458 174.700 0.341 0.000 0.987 278 T CA -0.696 61.573 62.100 0.283 0.000 0.993 278 T CB 0.439 69.396 68.868 0.148 0.000 0.939 278 T HN 0.359 nan 8.240 nan 0.000 0.449 279 L N 3.889 125.304 121.223 0.320 0.000 2.313 279 L HA 0.503 4.231 4.340 -1.020 0.000 0.283 279 L C 1.053 178.107 176.870 0.307 0.000 1.013 279 L CA -1.029 53.996 54.840 0.308 0.000 0.816 279 L CB 1.628 43.945 42.059 0.431 0.000 1.236 279 L HN 0.717 nan 8.230 nan 0.000 0.419 280 T N -2.017 112.652 114.554 0.192 0.000 2.847 280 T HA 0.118 3.856 4.350 -1.020 0.000 0.279 280 T C 1.335 176.012 174.700 -0.037 0.000 0.984 280 T CA -0.105 62.067 62.100 0.121 0.000 0.988 280 T CB 1.519 70.409 68.868 0.037 0.000 1.040 280 T HN 0.680 nan 8.240 nan 0.000 0.528 281 S N 0.626 116.177 115.700 -0.249 0.000 2.402 281 S HA -0.163 3.695 4.470 -1.020 0.000 0.233 281 S C 2.302 176.577 174.600 -0.541 0.000 1.030 281 S CA 0.877 58.612 58.200 -0.774 0.000 1.003 281 S CB -1.271 61.672 63.200 -0.429 0.000 0.813 281 S HN 1.069 nan 8.310 nan 0.000 0.477 282 A N 1.642 124.314 122.820 -0.246 0.000 2.070 282 A HA -0.067 3.641 4.320 -1.020 0.000 0.220 282 A C 1.821 179.316 177.584 -0.147 0.000 1.159 282 A CA 1.474 53.418 52.037 -0.154 0.000 0.656 282 A CB -0.444 18.515 19.000 -0.068 0.000 0.800 282 A HN 0.595 nan 8.150 nan 0.000 0.453 283 D N -2.128 118.200 120.400 -0.121 0.000 2.327 283 D HA 0.044 4.072 4.640 -1.020 0.000 0.205 283 D C 0.976 177.289 176.300 0.022 0.000 0.989 283 D CA 1.077 55.061 54.000 -0.027 0.000 0.873 283 D CB 0.055 40.896 40.800 0.068 0.000 0.955 283 D HN 0.823 nan 8.370 nan 0.000 0.515 284 Y N -1.319 118.946 120.300 -0.057 0.000 2.563 284 Y HA 0.444 4.381 4.550 -1.021 0.000 0.250 284 Y C -0.184 175.628 175.900 -0.146 0.000 1.126 284 Y CA -0.580 57.480 58.100 -0.067 0.000 1.231 284 Y CB 0.150 38.645 38.460 0.057 0.000 1.288 284 Y HN -0.372 nan 8.280 nan 0.000 0.537 285 V N 2.041 121.721 119.914 -0.390 0.000 2.459 285 V HA 0.271 3.779 4.120 -1.020 0.000 0.295 285 V C -0.900 175.031 176.094 -0.271 0.000 1.029 285 V CA -0.702 61.442 62.300 -0.260 0.000 0.874 285 V CB 1.181 32.842 31.823 -0.271 0.000 0.985 285 V HN 0.106 nan 8.190 nan 0.000 0.438 286 F N 3.021 122.970 119.950 -0.003 0.000 2.462 286 F HA 0.344 4.260 4.527 -1.018 0.000 0.354 286 F C 0.784 176.538 175.800 -0.077 0.000 1.192 286 F CA -0.272 57.721 58.000 -0.012 0.000 1.173 286 F CB 0.710 39.729 39.000 0.032 0.000 1.402 286 F HN 0.449 nan 8.300 nan 0.000 0.595 287 Q N 2.620 122.421 119.800 0.001 0.000 2.844 287 Q HA 0.113 3.842 4.340 -1.020 0.000 0.235 287 Q C 0.788 176.684 176.000 -0.173 0.000 1.336 287 Q CA 0.317 56.008 55.803 -0.187 0.000 1.026 287 Q CB -0.024 28.531 28.738 -0.305 0.000 1.513 287 Q HN 0.597 nan 8.270 nan 0.000 0.577 288 E N 0.022 120.164 120.200 -0.097 0.000 2.478 288 E HA 0.089 3.827 4.350 -1.020 0.000 0.194 288 E C -0.135 176.416 176.600 -0.083 0.000 1.045 288 E CA 0.097 56.465 56.400 -0.053 0.000 0.868 288 E CB 0.571 30.263 29.700 -0.014 0.000 0.885 288 E HN 0.374 nan 8.360 nan 0.000 0.505 289 S N -1.481 114.106 115.700 -0.188 0.000 2.611 289 S HA 0.274 4.133 4.470 -1.020 0.000 0.268 289 S C -1.404 172.997 174.600 -0.331 0.000 1.156 289 S CA -0.669 57.455 58.200 -0.127 0.000 0.817 289 S CB 0.421 63.597 63.200 -0.039 0.000 1.122 289 S HN 0.118 nan 8.310 nan 0.000 0.466 290 Y N 1.007 121.315 120.300 0.014 0.000 2.612 290 Y HA 0.426 4.366 4.550 -1.018 0.000 0.250 290 Y C 1.209 177.115 175.900 0.010 0.000 1.175 290 Y CA -0.117 57.989 58.100 0.010 0.000 1.205 290 Y CB 0.852 39.315 38.460 0.005 0.000 1.201 290 Y HN 0.531 nan 8.280 nan 0.000 0.532 291 S N 0.189 115.946 115.700 0.096 0.000 2.580 291 S HA 0.091 3.949 4.470 -1.020 0.000 0.274 291 S C 1.443 176.069 174.600 0.044 0.000 1.329 291 S CA 0.141 58.382 58.200 0.068 0.000 1.036 291 S CB 0.810 64.039 63.200 0.049 0.000 0.919 291 S HN 0.421 nan 8.310 nan 0.000 0.515 292 S N 3.318 119.042 115.700 0.041 0.000 2.489 292 S HA 0.048 3.906 4.470 -1.020 0.000 0.228 292 S C 0.940 175.554 174.600 0.022 0.000 0.995 292 S CA 0.301 58.519 58.200 0.030 0.000 0.934 292 S CB -0.330 62.888 63.200 0.029 0.000 0.771 292 S HN 0.766 nan 8.310 nan 0.000 0.522 293 K N 1.258 121.671 120.400 0.021 0.000 2.458 293 K HA 0.277 3.986 4.320 -1.020 0.000 0.194 293 K C 0.166 176.773 176.600 0.012 0.000 1.024 293 K CA 0.274 56.571 56.287 0.016 0.000 1.108 293 K CB 0.151 32.661 32.500 0.015 0.000 0.846 293 K HN 0.354 nan 8.250 nan 0.000 0.518 294 K N 0.572 120.979 120.400 0.011 0.000 2.443 294 K HA 0.457 4.166 4.320 -1.020 0.000 0.251 294 K C -0.923 175.679 176.600 0.004 0.000 0.972 294 K CA -0.803 55.487 56.287 0.006 0.000 0.833 294 K CB 2.218 34.719 32.500 0.002 0.000 1.317 294 K HN -0.122 nan 8.250 nan 0.000 0.441 295 L N 1.122 122.347 121.223 0.004 0.000 2.329 295 L HA 0.482 4.211 4.340 -1.020 0.000 0.279 295 L C -0.796 176.082 176.870 0.014 0.000 1.014 295 L CA -0.987 53.859 54.840 0.010 0.000 0.814 295 L CB 1.833 43.899 42.059 0.012 0.000 1.257 295 L HN 0.581 nan 8.230 nan 0.000 0.424 296 c N 1.283 119.897 118.600 0.023 0.000 2.322 296 c HA 0.488 4.446 4.570 -1.020 0.000 0.324 296 c C 0.701 174.845 174.090 0.089 0.000 1.284 296 c CA -0.473 55.882 56.329 0.042 0.000 1.606 296 c CB 1.394 43.908 42.510 0.007 0.000 2.251 296 c HN 0.734 nan 8.230 nan 0.000 0.502 297 T N 4.656 119.295 114.554 0.142 0.000 2.913 297 T HA 0.382 4.120 4.350 -1.020 0.000 0.297 297 T C -0.070 174.811 174.700 0.300 0.000 1.029 297 T CA -0.068 62.147 62.100 0.191 0.000 1.104 297 T CB 0.357 69.331 68.868 0.177 0.000 0.964 297 T HN 0.393 nan 8.240 nan 0.000 0.532 298 L N 1.790 123.139 121.223 0.210 0.000 2.322 298 L HA 0.525 4.253 4.340 -1.020 0.000 0.279 298 L C 1.038 178.035 176.870 0.212 0.000 1.036 298 L CA -1.083 53.879 54.840 0.204 0.000 0.807 298 L CB 1.158 43.318 42.059 0.169 0.000 1.226 298 L HN 0.740 nan 8.230 nan 0.000 0.433 299 A N 4.755 127.712 122.820 0.228 0.000 2.416 299 A HA 0.419 4.127 4.320 -1.020 0.000 0.252 299 A C 0.232 178.044 177.584 0.380 0.000 1.353 299 A CA 0.214 52.471 52.037 0.368 0.000 0.996 299 A CB -0.927 18.180 19.000 0.178 0.000 0.961 299 A HN 0.568 nan 8.150 nan 0.000 0.523 300 I N -0.113 120.580 120.570 0.205 0.000 2.499 300 I HA 0.399 3.957 4.170 -1.020 0.000 0.288 300 I C -0.604 175.519 176.117 0.009 0.000 1.048 300 I CA -0.408 61.004 61.300 0.187 0.000 1.062 300 I CB 1.767 39.826 38.000 0.099 0.000 1.238 300 I HN 0.250 nan 8.210 nan 0.000 0.426 301 H N 3.441 122.559 119.070 0.080 0.000 2.895 301 H HA 0.608 4.559 4.556 -1.009 0.000 0.373 301 H C -0.727 174.648 175.328 0.079 0.000 1.174 301 H CA -0.979 55.126 56.048 0.095 0.000 1.144 301 H CB 2.434 32.229 29.762 0.054 0.000 1.793 301 H HN 0.676 nan 8.280 nan 0.000 0.551 302 A N 2.425 125.370 122.820 0.209 0.000 2.366 302 A HA 0.474 4.182 4.320 -1.020 0.000 0.272 302 A C -0.150 177.484 177.584 0.084 0.000 1.135 302 A CA -0.126 51.962 52.037 0.086 0.000 0.804 302 A CB 0.137 19.196 19.000 0.100 0.000 1.064 302 A HN 0.665 nan 8.150 nan 0.000 0.499 303 M N 2.807 122.411 119.600 0.007 0.000 2.206 303 M HA 0.247 4.115 4.480 -1.020 0.000 0.272 303 M C -1.788 174.488 176.300 -0.040 0.000 1.012 303 M CA -0.449 54.854 55.300 0.005 0.000 0.986 303 M CB 1.728 34.347 32.600 0.031 0.000 1.740 303 M HN 0.626 nan 8.290 nan 0.000 0.472 304 D N 6.205 126.586 120.400 -0.031 0.000 2.374 304 D HA 0.302 4.330 4.640 -1.020 0.000 0.240 304 D C -0.374 175.910 176.300 -0.027 0.000 1.229 304 D CA 0.319 54.297 54.000 -0.037 0.000 0.895 304 D CB 0.594 41.378 40.800 -0.026 0.000 1.046 304 D HN 0.561 nan 8.370 nan 0.000 0.498 305 I N 4.400 124.957 120.570 -0.021 0.000 2.352 305 I HA 0.151 3.709 4.170 -1.020 0.000 0.290 305 I C -2.037 174.081 176.117 0.003 0.000 1.036 305 I CA -1.790 59.508 61.300 -0.004 0.000 1.336 305 I CB 1.068 39.077 38.000 0.015 0.000 1.407 305 I HN -0.017 nan 8.210 nan 0.000 0.497 306 P HA 0.285 nan 4.420 nan 0.000 0.277 306 P C -2.492 174.819 177.300 0.018 0.000 1.240 306 P CA -1.515 61.590 63.100 0.008 0.000 0.798 306 P CB -0.061 31.642 31.700 0.005 0.000 0.979 307 P HA -0.013 nan 4.420 nan 0.000 0.269 307 P C -1.407 175.907 177.300 0.023 0.000 1.211 307 P CA -0.481 62.630 63.100 0.020 0.000 0.781 307 P CB -0.625 31.084 31.700 0.016 0.000 0.877 308 P HA -0.089 nan 4.420 nan 0.000 0.224 308 P C 1.356 178.669 177.300 0.022 0.000 1.157 308 P CA 1.189 64.299 63.100 0.018 0.000 0.799 308 P CB -0.266 31.442 31.700 0.012 0.000 0.809 309 T N -1.579 112.993 114.554 0.030 0.000 2.867 309 T HA 0.054 3.793 4.350 -1.020 0.000 0.268 309 T C 1.079 175.805 174.700 0.044 0.000 1.057 309 T CA 1.230 63.353 62.100 0.039 0.000 1.136 309 T CB -0.831 68.070 68.868 0.055 0.000 0.874 309 T HN 0.135 nan 8.240 nan 0.000 0.466 310 G N 1.257 110.080 108.800 0.038 0.000 2.601 310 G HA2 0.633 3.982 3.960 -1.020 0.000 0.317 310 G HA3 0.633 3.982 3.960 -1.020 0.000 0.317 310 G C -2.877 172.040 174.900 0.029 0.000 1.246 310 G CA -1.746 43.375 45.100 0.036 0.000 1.012 310 G HN 0.190 nan 8.290 nan 0.000 0.494 311 P HA 0.238 nan 4.420 nan 0.000 0.265 311 P C -0.272 177.060 177.300 0.053 0.000 1.193 311 P CA 0.492 63.607 63.100 0.024 0.000 0.765 311 P CB 1.228 32.939 31.700 0.018 0.000 0.823 312 T N 1.772 116.354 114.554 0.047 0.000 2.893 312 T HA 0.376 4.115 4.350 -1.020 0.000 0.337 312 T C -1.547 173.211 174.700 0.097 0.000 1.587 312 T CA -0.589 61.583 62.100 0.120 0.000 1.066 312 T CB 0.180 69.117 68.868 0.116 0.000 1.414 312 T HN 0.133 nan 8.240 nan 0.000 0.488 313 W N 1.989 123.309 121.300 0.033 0.000 2.129 313 W HA 0.658 4.709 4.660 -1.016 0.000 0.349 313 W C 0.416 176.942 176.519 0.012 0.000 1.279 313 W CA -0.061 57.303 57.345 0.031 0.000 1.306 313 W CB 0.625 30.102 29.460 0.028 0.000 1.140 313 W HN 0.839 nan 8.180 nan 0.000 0.613 314 A N 2.535 125.495 122.820 0.234 0.000 2.343 314 A HA 0.707 4.415 4.320 -1.020 0.000 0.308 314 A C -1.459 176.177 177.584 0.087 0.000 1.092 314 A CA -0.828 51.291 52.037 0.136 0.000 0.751 314 A CB 0.588 19.657 19.000 0.114 0.000 1.203 314 A HN 0.603 nan 8.150 nan 0.000 0.452 315 L N 3.923 125.124 121.223 -0.037 0.000 2.270 315 L HA 0.493 4.221 4.340 -1.020 0.000 0.286 315 L C 1.063 177.940 176.870 0.010 0.000 1.059 315 L CA -0.346 54.393 54.840 -0.167 0.000 0.839 315 L CB 0.759 42.438 42.059 -0.632 0.000 1.221 315 L HN 0.889 nan 8.230 nan 0.000 0.431 316 G N 1.382 110.248 108.800 0.110 0.000 2.829 316 G HA2 0.412 3.760 3.960 -1.020 0.000 0.173 316 G HA3 0.412 3.760 3.960 -1.020 0.000 0.173 316 G C 0.971 175.985 174.900 0.190 0.000 1.476 316 G CA 0.356 45.538 45.100 0.137 0.000 1.072 316 G HN 0.571 nan 8.290 nan 0.000 0.577 317 A N -1.376 121.568 122.820 0.205 0.000 1.968 317 A HA 0.087 3.795 4.320 -1.020 0.000 0.217 317 A C 2.410 180.127 177.584 0.223 0.000 1.169 317 A CA 2.306 54.495 52.037 0.252 0.000 0.638 317 A CB -1.029 18.077 19.000 0.177 0.000 0.812 317 A HN 0.488 nan 8.150 nan 0.000 0.446 318 T N -0.623 114.078 114.554 0.246 0.000 2.653 318 T HA -0.230 3.509 4.350 -1.020 0.000 0.268 318 T C 1.581 176.407 174.700 0.209 0.000 1.035 318 T CA 2.021 64.266 62.100 0.242 0.000 1.154 318 T CB -0.389 68.670 68.868 0.319 0.000 0.862 318 T HN 0.528 nan 8.240 nan 0.000 0.441 319 F N 0.767 120.758 119.950 0.069 0.000 2.179 319 F HA 0.182 4.096 4.527 -1.021 0.000 0.292 319 F C 2.002 177.838 175.800 0.061 0.000 1.089 319 F CA 0.636 58.655 58.000 0.033 0.000 1.295 319 F CB -0.218 38.710 39.000 -0.121 0.000 1.041 319 F HN 0.041 nan 8.300 nan 0.000 0.487 320 I N 0.152 120.866 120.570 0.239 0.000 2.361 320 I HA -0.294 3.264 4.170 -1.020 0.000 0.251 320 I C 2.512 178.621 176.117 -0.013 0.000 1.133 320 I CA 1.070 62.421 61.300 0.085 0.000 1.413 320 I CB -0.498 37.444 38.000 -0.096 0.000 1.073 320 I HN 0.090 nan 8.210 nan 0.000 0.424 321 R N 0.749 121.269 120.500 0.034 0.000 2.112 321 R HA -0.250 3.478 4.340 -1.020 0.000 0.242 321 R C 2.377 178.706 176.300 0.048 0.000 1.137 321 R CA 1.826 57.959 56.100 0.056 0.000 0.944 321 R CB -0.284 30.049 30.300 0.056 0.000 0.857 321 R HN 0.308 nan 8.270 nan 0.000 0.435 322 K N -0.514 119.771 120.400 -0.193 0.000 2.103 322 K HA -0.045 3.663 4.320 -1.020 0.000 0.204 322 K C -0.342 175.809 176.600 -0.748 0.000 1.052 322 K CA 0.780 56.755 56.287 -0.520 0.000 0.945 322 K CB 0.259 32.206 32.500 -0.922 0.000 0.722 322 K HN -0.062 nan 8.250 nan 0.000 0.443 323 F N 0.540 120.397 119.950 -0.155 0.000 2.382 323 F HA 0.191 4.105 4.527 -1.021 0.000 0.361 323 F C -0.349 175.530 175.800 0.131 0.000 1.109 323 F CA -1.342 56.617 58.000 -0.068 0.000 1.031 323 F CB 0.369 39.157 39.000 -0.353 0.000 1.234 323 F HN -0.085 nan 8.300 nan 0.000 0.445 324 Y N 2.657 123.090 120.300 0.221 0.000 2.717 324 Y HA 0.201 4.141 4.550 -1.017 0.000 0.330 324 Y C 0.260 176.318 175.900 0.265 0.000 1.217 324 Y CA 0.515 58.751 58.100 0.226 0.000 1.506 324 Y CB 0.359 38.944 38.460 0.208 0.000 1.268 324 Y HN 0.570 nan 8.280 nan 0.000 0.561 325 T N 7.275 121.821 114.554 -0.013 0.000 2.824 325 T HA 0.244 3.982 4.350 -1.020 0.000 0.282 325 T C -1.119 173.331 174.700 -0.417 0.000 0.993 325 T CA -0.877 61.108 62.100 -0.192 0.000 0.967 325 T CB 1.113 69.787 68.868 -0.323 0.000 0.960 325 T HN 0.646 nan 8.240 nan 0.000 0.441 326 E N 2.710 122.526 120.200 -0.641 0.000 2.187 326 E HA 0.468 4.206 4.350 -1.020 0.000 0.268 326 E C -1.399 174.599 176.600 -1.004 0.000 0.896 326 E CA -0.726 55.250 56.400 -0.708 0.000 0.766 326 E CB 0.860 30.099 29.700 -0.769 0.000 1.142 326 E HN 0.421 nan 8.360 nan 0.000 0.408 327 F N 2.983 122.399 119.950 -0.890 0.000 2.388 327 F HA 0.232 4.149 4.527 -1.017 0.000 0.358 327 F C 0.169 175.486 175.800 -0.805 0.000 1.122 327 F CA -0.777 56.477 58.000 -1.242 0.000 1.056 327 F CB 1.269 38.812 39.000 -2.428 0.000 1.155 327 F HN 0.309 nan 8.300 nan 0.000 0.461 328 D N 3.496 123.861 120.400 -0.060 0.000 2.460 328 D HA 0.244 4.272 4.640 -1.020 0.000 0.232 328 D C 0.959 177.464 176.300 0.341 0.000 1.079 328 D CA -0.311 53.740 54.000 0.085 0.000 0.864 328 D CB 0.856 41.646 40.800 -0.016 0.000 1.048 328 D HN 0.328 nan 8.370 nan 0.000 0.523 329 R N 2.761 123.488 120.500 0.378 0.000 2.093 329 R HA -0.022 3.707 4.340 -1.020 0.000 0.224 329 R C 1.771 178.207 176.300 0.227 0.000 1.101 329 R CA 0.497 56.821 56.100 0.373 0.000 0.979 329 R CB -0.251 30.318 30.300 0.448 0.000 0.877 329 R HN 0.356 nan 8.270 nan 0.000 0.441 330 R N 1.380 121.982 120.500 0.170 0.000 2.096 330 R HA -0.105 3.624 4.340 -1.020 0.000 0.240 330 R C 0.832 177.166 176.300 0.058 0.000 1.139 330 R CA 2.179 58.335 56.100 0.093 0.000 0.952 330 R CB -0.353 29.982 30.300 0.059 0.000 0.854 330 R HN 0.278 nan 8.270 nan 0.000 0.436 331 N N -0.199 118.527 118.700 0.043 0.000 2.184 331 N HA 0.130 4.258 4.740 -1.020 0.000 0.206 331 N C -0.890 174.638 175.510 0.029 0.000 1.151 331 N CA -0.039 53.013 53.050 0.002 0.000 0.878 331 N CB 0.517 38.960 38.487 -0.074 0.000 1.014 331 N HN 0.161 nan 8.380 nan 0.000 0.512 332 N N 1.625 120.380 118.700 0.092 0.000 2.688 332 N HA -0.177 3.951 4.740 -1.020 0.000 0.258 332 N C -0.997 174.581 175.510 0.113 0.000 1.016 332 N CA 1.079 54.191 53.050 0.104 0.000 0.747 332 N CB -0.612 37.886 38.487 0.017 0.000 0.895 332 N HN 0.499 nan 8.380 nan 0.000 0.543 333 R N -0.931 119.677 120.500 0.180 0.000 2.781 333 R HA 0.788 4.517 4.340 -1.020 0.000 0.269 333 R C -0.599 175.800 176.300 0.166 0.000 1.025 333 R CA -0.757 55.434 56.100 0.152 0.000 0.914 333 R CB 1.069 31.413 30.300 0.074 0.000 1.236 333 R HN 0.071 nan 8.270 nan 0.000 0.465 334 I N 0.500 121.084 120.570 0.023 0.000 2.436 334 I HA 0.583 4.141 4.170 -1.020 0.000 0.289 334 I C -0.109 175.754 176.117 -0.423 0.000 1.010 334 I CA -0.818 60.279 61.300 -0.339 0.000 1.098 334 I CB 2.428 40.138 38.000 -0.484 0.000 1.266 334 I HN 0.846 nan 8.210 nan 0.000 0.434 335 G N 5.304 113.745 108.800 -0.598 0.000 2.379 335 G HA2 0.698 4.046 3.960 -1.020 0.000 0.327 335 G HA3 0.698 4.046 3.960 -1.020 0.000 0.327 335 G C -1.276 173.304 174.900 -0.534 0.000 1.145 335 G CA -0.215 44.463 45.100 -0.702 0.000 0.905 335 G HN 0.273 nan 8.290 nan 0.000 0.466 336 F N 0.795 120.773 119.950 0.046 0.000 2.495 336 F HA 0.745 4.659 4.527 -1.021 0.000 0.327 336 F C 0.511 176.344 175.800 0.056 0.000 1.103 336 F CA -0.786 57.284 58.000 0.117 0.000 0.949 336 F CB 2.526 41.482 39.000 -0.073 0.000 1.142 336 F HN 0.667 nan 8.300 nan 0.000 0.457 337 A N 2.591 125.466 122.820 0.092 0.000 2.498 337 A HA 0.732 4.440 4.320 -1.020 0.000 0.298 337 A C -1.703 175.977 177.584 0.161 0.000 1.075 337 A CA -0.840 51.062 52.037 -0.224 0.000 0.714 337 A CB 1.437 19.676 19.000 -1.268 0.000 1.299 337 A HN 0.741 nan 8.150 nan 0.000 0.407 338 L N 1.952 123.281 121.223 0.176 0.000 2.418 338 L HA 0.535 4.263 4.340 -1.020 0.000 0.274 338 L C 0.758 177.671 176.870 0.071 0.000 1.135 338 L CA 0.458 55.398 54.840 0.166 0.000 0.870 338 L CB 0.518 42.651 42.059 0.123 0.000 1.154 338 L HN 0.905 nan 8.230 nan 0.000 0.462 339 A N 6.255 129.088 122.820 0.020 0.000 2.477 339 A HA 0.310 4.018 4.320 -1.020 0.000 0.246 339 A C 0.317 177.788 177.584 -0.188 0.000 1.078 339 A CA -0.305 51.734 52.037 0.004 0.000 0.770 339 A CB 0.069 19.052 19.000 -0.029 0.000 1.011 339 A HN 0.803 nan 8.150 nan 0.000 0.494 340 R N 1.359 121.777 120.500 -0.137 0.000 2.254 340 R HA 0.415 4.143 4.340 -1.020 0.000 0.318 340 R C -0.683 175.540 176.300 -0.128 0.000 1.031 340 R CA -0.049 55.968 56.100 -0.138 0.000 0.905 340 R CB 0.503 30.727 30.300 -0.126 0.000 1.050 340 R HN 0.982 nan 8.270 nan 0.000 0.456 341 H N 0.000 119.162 119.070 0.153 0.000 2.539 341 H HA 0.000 3.944 4.556 -1.020 0.000 0.296 341 H CA 0.000 56.163 56.048 0.192 0.000 1.023 341 H CB 0.000 29.865 29.762 0.172 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496