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 3ehk_1_D DATA FIRST_RESID 10 DATA SEQUENCE NQcQLNQLQA REPDNRIQAE AGQIETWNFN QGDFQcAGVA ASRITIQRNG DATA SEQUENCE LHLPSYSNAP QLIYIVQGRG VLGAVFSGcP ETFEESQXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXLDR HQKTRRIREG DVVAIPAGVA YWSYNDGDQE LVAVNLFHVS DATA SEQUENCE SDHNQLDQNP RKFYLAGNPE NEFNQQGQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGN NVFSGFNTQL LAQALNVNEE TARNLQGQND NRNQIIQVRG DATA SEQUENCE NLDFVQPPRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL EETFcSLRLK DATA SEQUENCE ENIGNPERAD IFSPRAGRIS TLNSHNLPIL RFLRLSAERG FFYRNGIYSP DATA SEQUENCE HWNVNAHSVV YVIRGNARVQ VVNENGDAIL DQEVQQGQLF IVPQNHGVIQ DATA SEQUENCE QAGNQGFEYF AFKTEENAFI NTLAGRTSFL RALPDEVLAN AYQISREQAR DATA SEQUENCE QLKYNRQETI ALSS 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.529 175.510 0.031 0.000 1.280 10 N CA 0.000 53.065 53.050 0.025 0.000 0.885 10 N CB 0.000 38.503 38.487 0.026 0.000 1.341 11 Q N 0.278 120.099 119.800 0.036 0.000 2.062 11 Q HA -0.239 4.101 4.340 -0.000 0.000 0.216 11 Q C 1.196 177.221 176.000 0.040 0.000 1.052 11 Q CA 2.728 58.555 55.803 0.040 0.000 0.910 11 Q CB -0.415 28.351 28.738 0.047 0.000 1.043 11 Q HN 0.588 nan 8.270 nan 0.000 0.425 12 c N 0.487 119.119 118.600 0.054 0.000 2.693 12 c HA 0.109 4.679 4.570 -0.000 0.000 0.286 12 c C 1.109 175.245 174.090 0.077 0.000 1.277 12 c CA -0.453 55.916 56.329 0.065 0.000 1.705 12 c CB -0.515 42.059 42.510 0.107 0.000 1.879 12 c HN 0.391 nan 8.230 nan 0.000 0.607 13 Q N 1.709 121.542 119.800 0.056 0.000 2.307 13 Q HA 0.085 4.425 4.340 -0.000 0.000 0.216 13 Q C 0.360 176.389 176.000 0.047 0.000 0.931 13 Q CA 0.148 55.980 55.803 0.049 0.000 0.953 13 Q CB -0.178 28.578 28.738 0.030 0.000 1.006 13 Q HN 0.787 nan 8.270 nan 0.000 0.472 14 L N -2.288 118.967 121.223 0.053 0.000 2.514 14 L HA 0.032 4.372 4.340 -0.000 0.000 0.280 14 L C 0.771 177.668 176.870 0.045 0.000 1.223 14 L CA -0.035 54.830 54.840 0.042 0.000 0.864 14 L CB 0.306 42.385 42.059 0.033 0.000 1.118 14 L HN -0.173 nan 8.230 nan 0.000 0.494 15 N N 0.404 119.124 118.700 0.032 0.000 2.322 15 N HA 0.007 4.747 4.740 -0.000 0.000 0.186 15 N C -0.207 175.318 175.510 0.025 0.000 1.037 15 N CA 0.915 53.980 53.050 0.026 0.000 0.869 15 N CB 0.236 38.734 38.487 0.018 0.000 1.036 15 N HN 0.749 nan 8.380 nan 0.000 0.439 16 Q N 0.451 120.265 119.800 0.023 0.000 2.337 16 Q HA 0.451 4.791 4.340 -0.000 0.000 0.266 16 Q C -0.932 175.084 176.000 0.027 0.000 1.023 16 Q CA -0.363 55.452 55.803 0.021 0.000 0.829 16 Q CB 2.726 31.474 28.738 0.017 0.000 1.306 16 Q HN 0.147 nan 8.270 nan 0.000 0.449 17 L N 1.935 123.171 121.223 0.022 0.000 2.354 17 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 17 L C -0.518 176.369 176.870 0.028 0.000 1.005 17 L CA -0.604 54.254 54.840 0.031 0.000 0.819 17 L CB 2.309 44.382 42.059 0.023 0.000 1.311 17 L HN 0.687 nan 8.230 nan 0.000 0.423 18 Q N 2.416 122.249 119.800 0.055 0.000 2.386 18 Q HA 0.661 5.001 4.340 -0.000 0.000 0.274 18 Q C -2.037 174.027 176.000 0.106 0.000 1.011 18 Q CA -0.773 55.061 55.803 0.052 0.000 0.867 18 Q CB 2.334 31.102 28.738 0.051 0.000 1.409 18 Q HN 0.699 nan 8.270 nan 0.000 0.395 19 A N 2.861 125.735 122.820 0.090 0.000 2.331 19 A HA 0.788 5.108 4.320 -0.000 0.000 0.283 19 A C -0.770 176.935 177.584 0.201 0.000 1.142 19 A CA -0.394 51.746 52.037 0.171 0.000 0.812 19 A CB 0.444 19.514 19.000 0.118 0.000 1.074 19 A HN 0.789 nan 8.150 nan 0.000 0.497 20 R N 1.143 121.829 120.500 0.310 0.000 2.831 20 R HA 0.577 4.917 4.340 -0.000 0.000 0.266 20 R C -0.722 175.920 176.300 0.569 0.000 1.051 20 R CA -0.940 55.374 56.100 0.357 0.000 0.943 20 R CB 0.810 31.311 30.300 0.335 0.000 1.228 20 R HN 0.667 nan 8.270 nan 0.000 0.467 21 E N 0.819 121.259 120.200 0.401 0.000 2.359 21 E HA 0.324 4.674 4.350 -0.000 0.000 0.255 21 E C -2.245 174.361 176.600 0.011 0.000 1.191 21 E CA -1.934 54.658 56.400 0.321 0.000 0.952 21 E CB 0.077 29.848 29.700 0.117 0.000 1.152 21 E HN 0.252 nan 8.360 nan 0.000 0.496 22 P HA 0.029 nan 4.420 nan 0.000 0.268 22 P C -0.118 176.910 177.300 -0.454 0.000 1.205 22 P CA 0.222 62.614 63.100 -1.180 0.000 0.771 22 P CB 0.425 31.518 31.700 -1.011 0.000 0.858 23 D N 0.919 121.127 120.400 -0.320 0.000 2.349 23 D HA 0.039 4.679 4.640 -0.000 0.000 0.215 23 D C 0.446 176.666 176.300 -0.133 0.000 1.016 23 D CA 0.938 54.854 54.000 -0.141 0.000 0.870 23 D CB 0.328 41.085 40.800 -0.072 0.000 0.917 23 D HN 0.384 nan 8.370 nan 0.000 0.524 24 N N 0.410 119.009 118.700 -0.169 0.000 3.550 24 N HA 0.527 5.267 4.740 -0.000 0.000 0.357 24 N C -0.395 175.032 175.510 -0.138 0.000 1.585 24 N CA -0.455 52.517 53.050 -0.129 0.000 0.651 24 N CB 1.920 40.343 38.487 -0.106 0.000 2.273 24 N HN -0.105 nan 8.380 nan 0.000 0.631 25 R N 0.135 120.563 120.500 -0.120 0.000 5.088 25 R HA 0.271 4.611 4.340 -0.000 0.000 0.249 25 R C -2.147 174.095 176.300 -0.097 0.000 0.938 25 R CA -0.367 55.666 56.100 -0.112 0.000 1.284 25 R CB -0.230 30.011 30.300 -0.098 0.000 1.230 25 R HN 0.613 nan 8.270 nan 0.000 0.675 26 I N 0.609 121.121 120.570 -0.098 0.000 2.644 26 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 26 I C -1.009 175.057 176.117 -0.086 0.000 1.180 26 I CA -1.015 60.230 61.300 -0.091 0.000 1.040 26 I CB 2.437 40.375 38.000 -0.103 0.000 1.255 26 I HN 0.439 nan 8.210 nan 0.000 0.422 27 Q N 4.173 123.929 119.800 -0.074 0.000 2.259 27 Q HA 0.784 5.123 4.340 -0.000 0.000 0.246 27 Q C -0.417 175.540 176.000 -0.072 0.000 0.920 27 Q CA -0.459 55.303 55.803 -0.067 0.000 0.895 27 Q CB 2.128 30.834 28.738 -0.054 0.000 1.220 27 Q HN 0.895 nan 8.270 nan 0.000 0.439 28 A N 0.696 123.475 122.820 -0.068 0.000 2.515 28 A HA 0.293 4.613 4.320 -0.000 0.000 0.296 28 A C 0.784 178.339 177.584 -0.049 0.000 1.094 28 A CA -0.421 51.575 52.037 -0.068 0.000 0.718 28 A CB 1.159 20.109 19.000 -0.083 0.000 1.307 28 A HN 0.866 nan 8.150 nan 0.000 0.408 29 E N 0.681 120.855 120.200 -0.042 0.000 2.197 29 E HA -0.212 4.138 4.350 -0.000 0.000 0.205 29 E C 0.746 177.334 176.600 -0.019 0.000 1.029 29 E CA 1.994 58.378 56.400 -0.028 0.000 0.828 29 E CB -0.043 29.643 29.700 -0.022 0.000 0.737 29 E HN 0.861 nan 8.360 nan 0.000 0.464 30 A N 0.168 122.977 122.820 -0.018 0.000 3.297 30 A HA 0.604 4.924 4.320 -0.000 0.000 0.304 30 A C 0.051 177.621 177.584 -0.023 0.000 0.963 30 A CA 0.132 52.162 52.037 -0.012 0.000 0.935 30 A CB 0.524 19.530 19.000 0.009 0.000 1.093 30 A HN 0.439 nan 8.150 nan 0.000 0.480 31 G N 0.143 108.923 108.800 -0.034 0.000 2.353 31 G HA2 0.388 4.348 3.960 -0.000 0.000 0.615 31 G HA3 0.388 4.348 3.960 -0.000 0.000 0.615 31 G C -1.058 173.807 174.900 -0.059 0.000 1.280 31 G CA -0.147 44.928 45.100 -0.043 0.000 1.000 31 G HN 1.485 nan 8.290 nan 0.000 0.516 32 Q N -1.022 118.738 119.800 -0.066 0.000 2.553 32 Q HA 0.775 5.115 4.340 -0.000 0.000 0.293 32 Q C -1.558 174.386 176.000 -0.093 0.000 1.038 32 Q CA -1.051 54.704 55.803 -0.080 0.000 0.777 32 Q CB 2.194 30.890 28.738 -0.070 0.000 1.487 32 Q HN 0.953 nan 8.270 nan 0.000 0.426 33 I N 1.191 121.697 120.570 -0.106 0.000 2.466 33 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 33 I C -0.838 175.208 176.117 -0.119 0.000 1.026 33 I CA -0.645 60.590 61.300 -0.108 0.000 1.078 33 I CB 2.264 40.189 38.000 -0.124 0.000 1.249 33 I HN 0.602 nan 8.210 nan 0.000 0.429 34 E N 4.115 124.242 120.200 -0.122 0.000 2.171 34 E HA 0.472 4.822 4.350 -0.000 0.000 0.271 34 E C -0.601 175.881 176.600 -0.196 0.000 0.916 34 E CA -0.705 55.585 56.400 -0.184 0.000 0.774 34 E CB 2.269 31.829 29.700 -0.233 0.000 1.128 34 E HN 0.616 nan 8.360 nan 0.000 0.403 35 T N -0.494 113.945 114.554 -0.191 0.000 2.912 35 T HA 0.423 4.773 4.350 -0.000 0.000 0.288 35 T C -0.857 173.804 174.700 -0.064 0.000 1.030 35 T CA -0.818 61.258 62.100 -0.039 0.000 1.020 35 T CB 0.946 69.802 68.868 -0.022 0.000 1.056 35 T HN 0.401 nan 8.240 nan 0.000 0.480 36 W N 2.554 123.951 121.300 0.162 0.000 2.391 36 W HA 0.358 5.018 4.660 0.000 0.000 0.311 36 W C 0.458 176.867 176.519 -0.183 0.000 1.087 36 W CA -0.871 56.484 57.345 0.016 0.000 1.209 36 W CB 1.348 30.901 29.460 0.155 0.000 1.273 36 W HN 0.704 nan 8.180 nan 0.000 0.482 37 N N 3.202 121.845 118.700 -0.095 0.000 2.411 37 N HA -0.104 4.636 4.740 -0.000 0.000 0.265 37 N C 0.416 175.595 175.510 -0.551 0.000 1.266 37 N CA 0.412 53.274 53.050 -0.313 0.000 0.889 37 N CB 0.388 38.701 38.487 -0.289 0.000 1.069 37 N HN 0.298 nan 8.380 nan 0.000 0.476 38 F N 1.591 121.377 119.950 -0.274 0.000 2.731 38 F HA 0.355 4.882 4.527 -0.000 0.000 0.304 38 F C 1.239 176.975 175.800 -0.106 0.000 1.133 38 F CA -0.554 57.292 58.000 -0.256 0.000 1.380 38 F CB -0.100 38.834 39.000 -0.109 0.000 1.079 38 F HN 0.285 nan 8.300 nan 0.000 0.550 39 N N 0.137 118.607 118.700 -0.385 0.000 2.415 39 N HA -0.026 4.714 4.740 -0.000 0.000 0.174 39 N C 0.417 175.880 175.510 -0.078 0.000 1.048 39 N CA 0.187 53.112 53.050 -0.207 0.000 0.895 39 N CB -0.016 38.295 38.487 -0.294 0.000 1.036 39 N HN 0.458 nan 8.380 nan 0.000 0.449 40 Q N 0.420 120.170 119.800 -0.083 0.000 2.310 40 Q HA -0.032 4.308 4.340 -0.000 0.000 0.315 40 Q C 1.243 177.288 176.000 0.075 0.000 1.081 40 Q CA 0.282 56.093 55.803 0.013 0.000 0.981 40 Q CB 0.352 29.127 28.738 0.061 0.000 1.184 40 Q HN 0.292 nan 8.270 nan 0.000 0.389 41 G N 3.277 112.110 108.800 0.055 0.000 2.517 41 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.222 41 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.222 41 G C 0.967 175.910 174.900 0.071 0.000 1.109 41 G CA 0.953 46.085 45.100 0.054 0.000 0.746 41 G HN 0.717 nan 8.290 nan 0.000 0.576 42 D N 0.363 120.830 120.400 0.111 0.000 2.127 42 D HA -0.129 4.511 4.640 -0.000 0.000 0.206 42 D C 2.279 178.661 176.300 0.137 0.000 0.989 42 D CA 0.794 54.870 54.000 0.125 0.000 0.877 42 D CB -0.496 40.440 40.800 0.227 0.000 1.042 42 D HN 0.296 nan 8.370 nan 0.000 0.455 43 F N 1.116 121.057 119.950 -0.014 0.000 2.027 43 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 43 F C 2.961 178.752 175.800 -0.014 0.000 1.129 43 F CA 1.637 59.634 58.000 -0.005 0.000 1.195 43 F CB -0.489 38.554 39.000 0.072 0.000 0.960 43 F HN 0.111 nan 8.300 nan 0.000 0.485 44 Q N -0.520 119.426 119.800 0.243 0.000 2.124 44 Q HA -0.402 3.938 4.340 -0.000 0.000 0.215 44 Q C 2.429 178.459 176.000 0.051 0.000 1.015 44 Q CA 2.353 58.237 55.803 0.135 0.000 0.890 44 Q CB -1.324 27.475 28.738 0.102 0.000 0.966 44 Q HN 0.682 nan 8.270 nan 0.000 0.412 45 c N 0.235 118.835 118.600 -0.000 0.000 2.403 45 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 45 c C 2.670 176.614 174.090 -0.244 0.000 1.248 45 c CA 1.303 57.589 56.329 -0.071 0.000 1.762 45 c CB -1.012 41.449 42.510 -0.082 0.000 2.014 45 c HN 0.558 nan 8.230 nan 0.000 0.486 46 A N -0.961 121.634 122.820 -0.374 0.000 2.178 46 A HA 0.438 4.758 4.320 -0.000 0.000 0.211 46 A C 1.911 179.447 177.584 -0.079 0.000 1.157 46 A CA 1.399 53.065 52.037 -0.617 0.000 0.780 46 A CB -0.979 17.699 19.000 -0.537 0.000 0.828 46 A HN 1.821 nan 8.150 nan 0.000 0.476 47 G N -0.791 108.032 108.800 0.037 0.000 2.221 47 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.265 47 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.265 47 G C -0.003 175.044 174.900 0.245 0.000 1.041 47 G CA 0.363 45.559 45.100 0.160 0.000 0.807 47 G HN 0.965 nan 8.290 nan 0.000 0.502 48 V N -0.896 119.130 119.914 0.188 0.000 2.960 48 V HA 0.984 5.104 4.120 -0.000 0.000 0.315 48 V C 0.411 176.706 176.094 0.334 0.000 1.087 48 V CA -0.430 61.987 62.300 0.195 0.000 0.982 48 V CB 2.028 33.866 31.823 0.025 0.000 1.039 48 V HN 1.510 nan 8.190 nan 0.000 0.437 49 A N 1.588 124.596 122.820 0.314 0.000 2.486 49 A HA 1.002 5.322 4.320 -0.000 0.000 0.300 49 A C -0.630 177.293 177.584 0.566 0.000 1.048 49 A CA -0.150 52.154 52.037 0.445 0.000 0.696 49 A CB 1.846 20.784 19.000 -0.103 0.000 1.278 49 A HN 1.709 nan 8.150 nan 0.000 0.405 50 A N 0.885 124.185 122.820 0.800 0.000 2.498 50 A HA 0.973 5.293 4.320 -0.000 0.000 0.298 50 A C -0.233 177.937 177.584 0.977 0.000 1.075 50 A CA 0.086 52.570 52.037 0.745 0.000 0.714 50 A CB 1.495 20.735 19.000 0.400 0.000 1.299 50 A HN 2.409 nan 8.150 nan 0.000 0.407 51 S N 0.545 116.717 115.700 0.786 0.000 2.579 51 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 51 S C -0.928 173.895 174.600 0.371 0.000 1.141 51 S CA -0.802 57.709 58.200 0.518 0.000 0.843 51 S CB 1.744 65.157 63.200 0.355 0.000 1.122 51 S HN 0.956 nan 8.310 nan 0.000 0.468 52 R N 1.925 122.511 120.500 0.143 0.000 2.412 52 R HA 0.483 4.823 4.340 -0.000 0.000 0.304 52 R C -0.871 175.437 176.300 0.013 0.000 1.066 52 R CA -0.671 55.474 56.100 0.075 0.000 0.923 52 R CB 0.429 30.745 30.300 0.027 0.000 1.156 52 R HN 0.714 nan 8.270 nan 0.000 0.513 53 I N 3.284 123.869 120.570 0.025 0.000 2.519 53 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 53 I C 0.023 176.131 176.117 -0.015 0.000 1.047 53 I CA -0.178 61.116 61.300 -0.011 0.000 1.381 53 I CB 1.587 39.591 38.000 0.007 0.000 1.417 53 I HN 0.557 nan 8.210 nan 0.000 0.540 54 T N 7.050 121.584 114.554 -0.034 0.000 2.906 54 T HA 0.558 4.908 4.350 -0.000 0.000 0.302 54 T C -0.074 174.608 174.700 -0.031 0.000 1.002 54 T CA -0.314 61.773 62.100 -0.022 0.000 0.988 54 T CB 1.111 69.968 68.868 -0.019 0.000 0.972 54 T HN 0.268 nan 8.240 nan 0.000 0.447 55 I N 3.384 123.941 120.570 -0.021 0.000 2.330 55 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 55 I C 0.668 176.765 176.117 -0.034 0.000 1.001 55 I CA -0.875 60.411 61.300 -0.022 0.000 1.193 55 I CB 1.384 39.385 38.000 0.002 0.000 1.345 55 I HN 0.443 nan 8.210 nan 0.000 0.461 56 Q N 5.577 125.357 119.800 -0.033 0.000 2.421 56 Q HA 0.179 4.519 4.340 -0.000 0.000 0.255 56 Q C -0.017 175.947 176.000 -0.059 0.000 1.013 56 Q CA -0.550 55.232 55.803 -0.035 0.000 0.895 56 Q CB 0.597 29.320 28.738 -0.024 0.000 1.271 56 Q HN 0.551 nan 8.270 nan 0.000 0.460 57 R N 1.434 121.899 120.500 -0.060 0.000 2.583 57 R HA -0.135 4.205 4.340 -0.000 0.000 0.274 57 R C -0.214 176.029 176.300 -0.094 0.000 0.998 57 R CA 0.610 56.656 56.100 -0.090 0.000 1.081 57 R CB -0.164 30.103 30.300 -0.054 0.000 0.940 57 R HN 0.856 nan 8.270 nan 0.000 0.413 58 N N -0.445 118.140 118.700 -0.192 0.000 2.901 58 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 58 N C -0.330 175.183 175.510 0.004 0.000 1.044 58 N CA 0.540 53.536 53.050 -0.091 0.000 0.847 58 N CB -0.577 37.943 38.487 0.055 0.000 1.127 58 N HN 0.910 nan 8.380 nan 0.000 0.562 59 G N 0.769 109.495 108.800 -0.122 0.000 2.372 59 G HA2 0.526 4.486 3.960 -0.000 0.000 0.283 59 G HA3 0.526 4.486 3.960 -0.000 0.000 0.283 59 G C -0.555 174.456 174.900 0.186 0.000 1.177 59 G CA -0.326 44.792 45.100 0.031 0.000 0.842 59 G HN 0.137 nan 8.290 nan 0.000 0.503 60 L N 2.508 123.907 121.223 0.293 0.000 2.342 60 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 60 L C -0.001 177.043 176.870 0.291 0.000 0.997 60 L CA -0.932 54.141 54.840 0.388 0.000 0.838 60 L CB 1.160 43.390 42.059 0.286 0.000 1.224 60 L HN 0.715 nan 8.230 nan 0.000 0.416 61 H N 5.714 124.905 119.070 0.201 0.000 2.944 61 H HA 0.294 4.850 4.556 -0.000 0.000 0.278 61 H C -0.394 175.020 175.328 0.143 0.000 1.083 61 H CA -0.877 55.256 56.048 0.142 0.000 1.479 61 H CB 0.606 30.445 29.762 0.127 0.000 1.486 61 H HN 0.666 nan 8.280 nan 0.000 0.493 62 L N 7.837 129.274 121.223 0.356 0.000 2.514 62 L HA 0.035 4.375 4.340 -0.000 0.000 0.280 62 L C -1.710 175.238 176.870 0.130 0.000 1.223 62 L CA -1.660 53.308 54.840 0.213 0.000 0.864 62 L CB 0.182 42.359 42.059 0.196 0.000 1.118 62 L HN 0.626 nan 8.230 nan 0.000 0.494 63 P HA 0.005 nan 4.420 nan 0.000 0.262 63 P C -0.722 176.546 177.300 -0.054 0.000 1.182 63 P CA 0.105 63.204 63.100 -0.000 0.000 0.761 63 P CB 0.925 32.689 31.700 0.106 0.000 0.795 64 S N 2.393 117.945 115.700 -0.247 0.000 2.752 64 S HA 0.841 5.311 4.470 -0.000 0.000 0.284 64 S C -1.237 173.375 174.600 0.020 0.000 1.189 64 S CA -0.751 57.263 58.200 -0.310 0.000 0.835 64 S CB 1.588 64.248 63.200 -0.899 0.000 1.192 64 S HN 0.627 nan 8.310 nan 0.000 0.506 65 Y N -1.565 118.718 120.300 -0.028 0.000 2.521 65 Y HA 0.807 5.357 4.550 -0.000 0.000 0.328 65 Y C -0.961 175.062 175.900 0.204 0.000 1.151 65 Y CA -0.610 57.557 58.100 0.113 0.000 1.054 65 Y CB 0.874 39.363 38.460 0.049 0.000 1.338 65 Y HN 1.085 nan 8.280 nan 0.000 0.453 66 S N 1.706 117.639 115.700 0.388 0.000 2.568 66 S HA 0.320 4.790 4.470 -0.000 0.000 0.293 66 S C 0.336 175.132 174.600 0.326 0.000 1.089 66 S CA -0.394 58.018 58.200 0.353 0.000 0.945 66 S CB 1.088 64.483 63.200 0.325 0.000 1.077 66 S HN 0.990 nan 8.310 nan 0.000 0.485 67 N N 2.004 120.880 118.700 0.294 0.000 2.585 67 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 67 N C 0.366 175.970 175.510 0.156 0.000 1.102 67 N CA 0.750 53.916 53.050 0.194 0.000 0.920 67 N CB -0.500 38.097 38.487 0.183 0.000 0.963 67 N HN 0.678 nan 8.380 nan 0.000 0.447 68 A N 1.219 124.158 122.820 0.199 0.000 2.355 68 A HA 0.607 4.927 4.320 -0.000 0.000 0.324 68 A C -2.601 175.139 177.584 0.260 0.000 1.117 68 A CA -1.768 50.399 52.037 0.217 0.000 0.785 68 A CB 1.678 20.815 19.000 0.228 0.000 1.254 68 A HN 0.049 nan 8.150 nan 0.000 0.453 69 P HA 0.321 nan 4.420 nan 0.000 0.277 69 P C -1.288 176.095 177.300 0.138 0.000 1.240 69 P CA -0.037 63.151 63.100 0.147 0.000 0.798 69 P CB 1.039 32.820 31.700 0.136 0.000 0.979 70 Q N 0.955 120.756 119.800 0.002 0.000 2.416 70 Q HA 0.662 5.002 4.340 -0.000 0.000 0.281 70 Q C -1.639 174.318 176.000 -0.072 0.000 1.067 70 Q CA -1.107 54.589 55.803 -0.178 0.000 0.809 70 Q CB 1.688 29.999 28.738 -0.712 0.000 1.418 70 Q HN 0.311 nan 8.270 nan 0.000 0.411 71 L N 2.364 123.594 121.223 0.013 0.000 2.322 71 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 71 L C -0.766 176.075 176.870 -0.049 0.000 1.014 71 L CA -0.956 53.960 54.840 0.127 0.000 0.815 71 L CB 1.716 44.078 42.059 0.507 0.000 1.247 71 L HN 0.617 nan 8.230 nan 0.000 0.421 72 I N 3.205 123.714 120.570 -0.102 0.000 2.382 72 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 72 I C -1.095 174.879 176.117 -0.238 0.000 1.002 72 I CA -0.642 60.545 61.300 -0.188 0.000 1.135 72 I CB 1.532 39.410 38.000 -0.205 0.000 1.288 72 I HN 0.446 nan 8.210 nan 0.000 0.448 73 Y N 7.755 127.734 120.300 -0.535 0.000 2.353 73 Y HA 0.500 5.050 4.550 -0.000 0.000 0.340 73 Y C -0.134 175.529 175.900 -0.396 0.000 0.972 73 Y CA -0.569 57.121 58.100 -0.683 0.000 1.157 73 Y CB 0.821 38.349 38.460 -1.553 0.000 1.157 73 Y HN 0.398 nan 8.280 nan 0.000 0.495 74 I N 8.005 128.014 120.570 -0.934 0.000 2.363 74 I HA -0.004 4.166 4.170 -0.000 0.000 0.292 74 I C 0.759 176.447 176.117 -0.714 0.000 1.075 74 I CA -0.135 60.795 61.300 -0.617 0.000 1.333 74 I CB 0.983 38.738 38.000 -0.408 0.000 1.415 74 I HN 0.648 nan 8.210 nan 0.000 0.502 75 V N 5.294 125.066 119.914 -0.238 0.000 2.453 75 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 75 V C 0.579 176.684 176.094 0.018 0.000 1.048 75 V CA 1.284 63.617 62.300 0.055 0.000 1.049 75 V CB -1.032 30.881 31.823 0.150 0.000 0.672 75 V HN 0.994 nan 8.190 nan 0.000 0.457 76 Q N -1.936 117.840 119.800 -0.040 0.000 2.736 76 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 76 Q C -0.590 175.390 176.000 -0.034 0.000 0.948 76 Q CA -0.220 55.570 55.803 -0.021 0.000 0.854 76 Q CB 1.332 30.083 28.738 0.022 0.000 1.569 76 Q HN 0.589 nan 8.270 nan 0.000 0.405 77 G N 0.492 109.275 108.800 -0.029 0.000 2.373 77 G HA2 0.160 4.120 3.960 -0.000 0.000 0.634 77 G HA3 0.160 4.120 3.960 -0.000 0.000 0.634 77 G C -1.707 173.173 174.900 -0.033 0.000 1.267 77 G CA -0.305 44.778 45.100 -0.028 0.000 1.008 77 G HN 0.850 nan 8.290 nan 0.000 0.497 78 R N -0.829 119.656 120.500 -0.025 0.000 2.810 78 R HA 0.769 5.109 4.340 -0.000 0.000 0.266 78 R C 0.053 176.351 176.300 -0.004 0.000 1.061 78 R CA 0.363 56.454 56.100 -0.014 0.000 0.943 78 R CB 1.563 31.863 30.300 -0.000 0.000 1.237 78 R HN 2.693 nan 8.270 nan 0.000 0.459 79 G N 0.084 108.899 108.800 0.025 0.000 2.361 79 G HA2 0.223 4.183 3.960 -0.000 0.000 0.305 79 G HA3 0.223 4.183 3.960 -0.000 0.000 0.305 79 G C -1.987 172.970 174.900 0.094 0.000 1.367 79 G CA -0.546 44.589 45.100 0.058 0.000 0.951 79 G HN 0.419 nan 8.290 nan 0.000 0.615 80 V N 0.335 120.349 119.914 0.167 0.000 2.435 80 V HA 0.745 4.865 4.120 -0.000 0.000 0.290 80 V C 0.063 176.106 176.094 -0.085 0.000 1.030 80 V CA -0.679 61.684 62.300 0.104 0.000 0.881 80 V CB 1.435 33.407 31.823 0.249 0.000 0.983 80 V HN 0.849 nan 8.190 nan 0.000 0.445 81 L N 4.033 125.110 121.223 -0.244 0.000 2.325 81 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 81 L C 0.397 176.830 176.870 -0.729 0.000 1.004 81 L CA -0.050 54.548 54.840 -0.402 0.000 0.823 81 L CB 1.420 43.359 42.059 -0.199 0.000 1.236 81 L HN 0.762 nan 8.230 nan 0.000 0.415 82 G N 4.135 112.118 108.800 -1.361 0.000 2.415 82 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 82 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 82 G C -0.738 173.669 174.900 -0.821 0.000 1.152 82 G CA -0.176 44.077 45.100 -1.412 0.000 0.956 82 G HN 0.832 nan 8.290 nan 0.000 0.458 83 A N 2.175 124.662 122.820 -0.554 0.000 2.312 83 A HA 0.775 5.095 4.320 -0.000 0.000 0.326 83 A C -0.418 176.785 177.584 -0.635 0.000 1.172 83 A CA -0.521 51.202 52.037 -0.522 0.000 0.821 83 A CB 1.659 20.287 19.000 -0.621 0.000 1.166 83 A HN 0.820 nan 8.150 nan 0.000 0.493 84 V N 2.136 121.738 119.914 -0.519 0.000 2.409 84 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 84 V C -1.033 174.839 176.094 -0.369 0.000 1.020 84 V CA -0.095 61.986 62.300 -0.365 0.000 0.848 84 V CB 0.677 32.443 31.823 -0.095 0.000 0.990 84 V HN 0.713 nan 8.190 nan 0.000 0.430 85 F N 3.020 122.962 119.950 -0.014 0.000 2.403 85 F HA 0.405 4.932 4.527 -0.000 0.000 0.355 85 F C 0.979 176.766 175.800 -0.023 0.000 1.119 85 F CA -0.765 57.220 58.000 -0.025 0.000 1.007 85 F CB 1.836 40.824 39.000 -0.020 0.000 1.194 85 F HN 0.555 nan 8.300 nan 0.000 0.443 86 S N 1.693 117.472 115.700 0.131 0.000 2.560 86 S HA 0.436 4.906 4.470 -0.000 0.000 0.284 86 S C 1.056 175.691 174.600 0.057 0.000 1.327 86 S CA 0.151 58.387 58.200 0.060 0.000 1.055 86 S CB 1.194 64.399 63.200 0.007 0.000 0.868 86 S HN 1.302 nan 8.310 nan 0.000 0.506 87 G N 0.895 109.723 108.800 0.046 0.000 2.176 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 87 G C 0.212 175.145 174.900 0.056 0.000 0.979 87 G CA -0.055 45.068 45.100 0.039 0.000 0.641 87 G HN 0.975 nan 8.290 nan 0.000 0.530 88 c N 1.086 119.734 118.600 0.080 0.000 2.365 88 c HA 0.717 5.287 4.570 -0.000 0.000 0.349 88 c C -1.699 172.433 174.090 0.070 0.000 1.191 88 c CA -1.269 55.114 56.329 0.090 0.000 2.114 88 c CB 1.382 43.980 42.510 0.146 0.000 2.367 88 c HN 0.368 nan 8.230 nan 0.000 0.530 89 P HA 0.324 nan 4.420 nan 0.000 0.284 89 P C -1.068 176.261 177.300 0.049 0.000 1.253 89 P CA -0.252 62.878 63.100 0.049 0.000 0.800 89 P CB 0.494 32.220 31.700 0.043 0.000 0.961 90 E N 0.392 120.617 120.200 0.042 0.000 2.220 90 E HA 0.087 4.437 4.350 -0.000 0.000 0.272 90 E C 1.130 177.757 176.600 0.045 0.000 1.099 90 E CA 0.384 56.803 56.400 0.031 0.000 0.907 90 E CB -0.029 29.691 29.700 0.034 0.000 1.022 90 E HN 0.314 nan 8.360 nan 0.000 0.428 91 T N 2.876 117.471 114.554 0.070 0.000 3.057 91 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 91 T C 0.054 174.941 174.700 0.313 0.000 1.094 91 T CA 0.024 62.220 62.100 0.161 0.000 1.088 91 T CB 0.058 69.036 68.868 0.182 0.000 0.934 91 T HN 0.168 nan 8.240 nan 0.000 0.497 92 F N 3.977 123.850 119.950 -0.129 0.000 2.350 92 F HA 0.526 5.053 4.527 -0.000 0.000 0.365 92 F C 0.336 175.973 175.800 -0.273 0.000 1.122 92 F CA -2.099 55.780 58.000 -0.201 0.000 1.139 92 F CB 0.699 39.519 39.000 -0.301 0.000 1.220 92 F HN 0.276 nan 8.300 nan 0.000 0.499 93 E N 2.406 122.608 120.200 0.004 0.000 2.383 93 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 93 E C -1.160 175.445 176.600 0.007 0.000 0.918 93 E CA -0.824 55.574 56.400 -0.004 0.000 0.764 93 E CB 1.835 31.541 29.700 0.010 0.000 1.252 93 E HN 0.478 nan 8.360 nan 0.000 0.449 94 E N 0.663 120.881 120.200 0.030 0.000 2.409 94 E HA 0.231 4.581 4.350 -0.000 0.000 0.257 94 E C -0.371 176.236 176.600 0.012 0.000 1.150 94 E CA 0.041 56.457 56.400 0.027 0.000 0.942 94 E CB 0.877 30.602 29.700 0.041 0.000 0.979 94 E HN 0.477 nan 8.360 nan 0.000 0.447 95 S N 1.293 116.996 115.700 0.006 0.000 2.730 95 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 95 S C -0.665 173.937 174.600 0.005 0.000 1.153 95 S CA -0.925 57.276 58.200 0.002 0.000 0.995 95 S CB 1.158 64.355 63.200 -0.005 0.000 1.058 95 S HN 0.681 nan 8.310 nan 0.000 0.552 168 D N 1.231 121.675 120.400 0.073 0.000 2.344 168 D HA 0.571 5.211 4.640 -0.000 0.000 0.239 168 D C -1.166 175.208 176.300 0.124 0.000 1.064 168 D CA -0.208 53.863 54.000 0.118 0.000 0.829 168 D CB 1.004 41.899 40.800 0.158 0.000 1.129 168 D HN 0.464 nan 8.370 nan 0.000 0.506 169 R N 1.966 122.541 120.500 0.126 0.000 2.548 169 R HA 0.699 5.039 4.340 -0.000 0.000 0.280 169 R C -1.351 175.008 176.300 0.098 0.000 1.061 169 R CA -0.912 55.218 56.100 0.049 0.000 0.915 169 R CB 1.233 31.553 30.300 0.034 0.000 1.210 169 R HN 0.578 nan 8.270 nan 0.000 0.442 170 H N -0.387 118.754 119.070 0.118 0.000 2.990 170 H HA 0.341 4.897 4.556 -0.000 0.000 0.336 170 H C -1.138 174.202 175.328 0.020 0.000 1.306 170 H CA -1.136 54.954 56.048 0.070 0.000 1.118 170 H CB 1.134 30.938 29.762 0.069 0.000 1.856 170 H HN 0.638 nan 8.280 nan 0.000 0.538 171 Q N 0.784 120.640 119.800 0.094 0.000 2.443 171 Q HA 0.115 4.455 4.340 -0.000 0.000 0.232 171 Q C -0.149 175.680 176.000 -0.285 0.000 1.026 171 Q CA -0.672 55.086 55.803 -0.076 0.000 0.924 171 Q CB 0.784 29.483 28.738 -0.064 0.000 1.256 171 Q HN 0.574 nan 8.270 nan 0.000 0.519 172 K N 0.809 120.887 120.400 -0.537 0.000 2.543 172 K HA -0.093 4.227 4.320 -0.000 0.000 0.279 172 K C -0.906 175.305 176.600 -0.647 0.000 1.001 172 K CA 0.621 56.312 56.287 -0.994 0.000 1.088 172 K CB 0.319 32.499 32.500 -0.533 0.000 0.863 172 K HN 0.461 nan 8.250 nan 0.000 0.488 173 T N 4.973 119.120 114.554 -0.679 0.000 2.829 173 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 173 T C -0.600 174.027 174.700 -0.121 0.000 0.990 173 T CA -0.620 61.302 62.100 -0.297 0.000 1.028 173 T CB 0.696 69.544 68.868 -0.034 0.000 0.951 173 T HN 0.510 nan 8.240 nan 0.000 0.460 174 R N 2.271 122.679 120.500 -0.153 0.000 2.439 174 R HA 0.417 4.757 4.340 -0.000 0.000 0.310 174 R C -0.214 176.073 176.300 -0.021 0.000 0.955 174 R CA -0.864 55.200 56.100 -0.059 0.000 0.853 174 R CB 1.993 32.236 30.300 -0.095 0.000 1.171 174 R HN 0.431 nan 8.270 nan 0.000 0.449 175 R N 4.462 124.988 120.500 0.044 0.000 2.316 175 R HA 0.233 4.573 4.340 -0.000 0.000 0.314 175 R C 0.005 176.312 176.300 0.012 0.000 1.069 175 R CA -0.118 56.015 56.100 0.054 0.000 0.959 175 R CB 0.375 30.724 30.300 0.081 0.000 0.987 175 R HN 0.622 nan 8.270 nan 0.000 0.446 176 I N 1.600 122.168 120.570 -0.003 0.000 2.562 176 I HA 0.647 4.817 4.170 -0.000 0.000 0.301 176 I C -0.824 175.269 176.117 -0.039 0.000 1.003 176 I CA -1.250 60.029 61.300 -0.036 0.000 1.127 176 I CB 2.074 40.039 38.000 -0.058 0.000 1.304 176 I HN 0.646 nan 8.210 nan 0.000 0.446 177 R N 2.147 122.605 120.500 -0.069 0.000 2.692 177 R HA 0.343 4.683 4.340 -0.000 0.000 0.269 177 R C -1.163 175.058 176.300 -0.132 0.000 1.030 177 R CA -0.986 55.069 56.100 -0.075 0.000 0.882 177 R CB 1.161 31.438 30.300 -0.039 0.000 1.250 177 R HN 0.721 nan 8.270 nan 0.000 0.465 178 E N 0.567 120.691 120.200 -0.126 0.000 3.131 178 E HA -0.106 4.244 4.350 -0.000 0.000 0.258 178 E C 0.570 177.058 176.600 -0.187 0.000 0.901 178 E CA 2.026 58.325 56.400 -0.169 0.000 0.964 178 E CB -0.013 29.645 29.700 -0.071 0.000 0.903 178 E HN 0.813 nan 8.360 nan 0.000 0.537 179 G N 3.846 112.412 108.800 -0.390 0.000 2.213 179 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 179 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 179 G C -0.177 174.596 174.900 -0.211 0.000 0.991 179 G CA 0.095 45.072 45.100 -0.204 0.000 0.629 179 G HN 0.637 nan 8.290 nan 0.000 0.517 180 D N 0.262 120.481 120.400 -0.301 0.000 2.345 180 D HA 0.525 5.165 4.640 -0.000 0.000 0.247 180 D C 0.256 176.423 176.300 -0.221 0.000 1.108 180 D CA 0.106 53.997 54.000 -0.183 0.000 0.894 180 D CB 1.805 42.516 40.800 -0.150 0.000 1.203 180 D HN 0.179 nan 8.370 nan 0.000 0.430 181 V N 2.940 122.820 119.914 -0.057 0.000 2.448 181 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 181 V C -0.101 175.980 176.094 -0.022 0.000 1.025 181 V CA -0.710 61.591 62.300 0.001 0.000 0.859 181 V CB 1.827 33.757 31.823 0.178 0.000 0.988 181 V HN 0.248 nan 8.190 nan 0.000 0.431 182 V N 3.768 123.643 119.914 -0.064 0.000 2.555 182 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 182 V C 0.270 176.324 176.094 -0.067 0.000 1.038 182 V CA -0.598 61.655 62.300 -0.078 0.000 0.887 182 V CB 1.947 33.685 31.823 -0.142 0.000 0.991 182 V HN 0.959 nan 8.190 nan 0.000 0.434 183 A N 5.983 128.779 122.820 -0.040 0.000 2.271 183 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 183 A C -0.772 176.784 177.584 -0.046 0.000 1.245 183 A CA -0.419 51.606 52.037 -0.020 0.000 0.857 183 A CB 0.437 19.453 19.000 0.028 0.000 1.175 183 A HN 0.599 nan 8.150 nan 0.000 0.512 184 I N 4.027 124.547 120.570 -0.085 0.000 2.420 184 I HA 0.294 4.464 4.170 -0.000 0.000 0.282 184 I C -2.578 173.539 176.117 -0.000 0.000 1.019 184 I CA -2.347 58.905 61.300 -0.081 0.000 1.130 184 I CB 1.033 38.874 38.000 -0.266 0.000 1.262 184 I HN 0.325 nan 8.210 nan 0.000 0.454 185 P HA 0.069 nan 4.420 nan 0.000 0.269 185 P C -0.036 177.294 177.300 0.050 0.000 1.217 185 P CA -0.067 63.050 63.100 0.028 0.000 0.783 185 P CB 0.734 32.495 31.700 0.102 0.000 0.898 186 A N 1.875 124.703 122.820 0.014 0.000 2.407 186 A HA 0.465 4.785 4.320 -0.000 0.000 0.248 186 A C 1.458 179.077 177.584 0.060 0.000 1.082 186 A CA 0.532 52.619 52.037 0.083 0.000 0.785 186 A CB -1.202 17.849 19.000 0.086 0.000 1.020 186 A HN 0.863 nan 8.150 nan 0.000 0.489 187 G N 0.256 109.118 108.800 0.104 0.000 2.162 187 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 187 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 187 G C 0.117 174.934 174.900 -0.138 0.000 0.976 187 G CA 0.260 45.319 45.100 -0.069 0.000 0.655 187 G HN 1.436 nan 8.290 nan 0.000 0.533 188 V N 1.020 120.963 119.914 0.049 0.000 2.394 188 V HA 0.771 4.891 4.120 -0.000 0.000 0.282 188 V C 0.766 176.952 176.094 0.155 0.000 1.031 188 V CA -0.327 62.013 62.300 0.066 0.000 0.881 188 V CB 1.467 33.377 31.823 0.144 0.000 0.982 188 V HN 1.014 nan 8.190 nan 0.000 0.451 189 A N 5.379 128.256 122.820 0.095 0.000 2.327 189 A HA 0.823 5.143 4.320 -0.000 0.000 0.283 189 A C -0.781 176.901 177.584 0.164 0.000 1.127 189 A CA -0.233 51.919 52.037 0.193 0.000 0.810 189 A CB 0.456 19.548 19.000 0.154 0.000 1.066 189 A HN 1.194 nan 8.150 nan 0.000 0.492 190 Y N -0.343 119.948 120.300 -0.016 0.000 2.625 190 Y HA 0.795 5.345 4.550 -0.000 0.000 0.338 190 Y C -1.327 174.558 175.900 -0.024 0.000 1.123 190 Y CA -2.011 56.018 58.100 -0.117 0.000 1.046 190 Y CB 1.090 39.440 38.460 -0.183 0.000 1.299 190 Y HN 0.873 nan 8.280 nan 0.000 0.464 191 W N 1.585 122.724 121.300 -0.268 0.000 3.138 191 W HA 0.752 5.412 4.660 -0.000 0.000 0.331 191 W C -1.859 174.609 176.519 -0.084 0.000 1.166 191 W CA -1.087 56.054 57.345 -0.341 0.000 1.212 191 W CB 1.428 30.770 29.460 -0.196 0.000 1.399 191 W HN 0.922 nan 8.180 nan 0.000 0.514 192 S N 1.587 117.438 115.700 0.252 0.000 2.648 192 S HA 0.826 5.296 4.470 -0.000 0.000 0.305 192 S C -1.772 173.146 174.600 0.530 0.000 1.094 192 S CA -0.705 57.667 58.200 0.287 0.000 0.983 192 S CB 2.854 66.219 63.200 0.275 0.000 1.101 192 S HN 0.620 nan 8.310 nan 0.000 0.514 193 Y N 0.780 121.243 120.300 0.271 0.000 2.399 193 Y HA 0.389 4.939 4.550 -0.000 0.000 0.327 193 Y C -0.941 175.070 175.900 0.185 0.000 1.111 193 Y CA -0.738 57.527 58.100 0.274 0.000 1.047 193 Y CB 1.361 40.061 38.460 0.399 0.000 1.259 193 Y HN 0.939 nan 8.280 nan 0.000 0.434 194 N N 5.081 123.517 118.700 -0.439 0.000 2.605 194 N HA -0.019 4.721 4.740 -0.000 0.000 0.258 194 N C 0.427 175.591 175.510 -0.577 0.000 1.156 194 N CA -0.034 52.792 53.050 -0.374 0.000 1.008 194 N CB 0.325 38.674 38.487 -0.229 0.000 1.354 194 N HN 0.816 nan 8.380 nan 0.000 0.509 195 D N 2.795 123.018 120.400 -0.295 0.000 2.219 195 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 195 D C 1.143 177.423 176.300 -0.033 0.000 0.970 195 D CA 0.496 54.466 54.000 -0.050 0.000 0.851 195 D CB 0.042 40.961 40.800 0.198 0.000 0.943 195 D HN 0.644 nan 8.370 nan 0.000 0.488 196 G N 0.396 109.167 108.800 -0.048 0.000 2.466 196 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.279 196 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.279 196 G C 0.705 175.587 174.900 -0.030 0.000 1.410 196 G CA 0.510 45.595 45.100 -0.025 0.000 1.065 196 G HN 0.261 nan 8.290 nan 0.000 0.547 197 D N -1.857 118.533 120.400 -0.017 0.000 2.423 197 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 197 D C 0.939 177.231 176.300 -0.014 0.000 1.068 197 D CA 0.244 54.236 54.000 -0.012 0.000 0.860 197 D CB 0.147 40.946 40.800 -0.002 0.000 0.992 197 D HN 0.645 nan 8.370 nan 0.000 0.504 198 Q N 0.459 120.250 119.800 -0.015 0.000 2.378 198 Q HA 0.455 4.795 4.340 -0.000 0.000 0.276 198 Q C -0.709 175.279 176.000 -0.020 0.000 1.083 198 Q CA -0.934 54.862 55.803 -0.012 0.000 0.856 198 Q CB 1.446 30.183 28.738 -0.002 0.000 1.383 198 Q HN -0.139 nan 8.270 nan 0.000 0.458 199 E N 0.700 120.892 120.200 -0.013 0.000 2.465 199 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 199 E C -0.877 175.713 176.600 -0.017 0.000 0.980 199 E CA -0.175 56.215 56.400 -0.017 0.000 0.927 199 E CB 0.502 30.198 29.700 -0.006 0.000 0.934 199 E HN 0.283 nan 8.360 nan 0.000 0.459 200 L N 4.942 126.150 121.223 -0.025 0.000 2.265 200 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 200 L C -1.011 175.851 176.870 -0.013 0.000 1.058 200 L CA -0.284 54.542 54.840 -0.022 0.000 0.809 200 L CB 1.156 43.200 42.059 -0.024 0.000 1.179 200 L HN 0.228 nan 8.230 nan 0.000 0.429 201 V N 4.712 124.617 119.914 -0.015 0.000 2.656 201 V HA 0.962 5.082 4.120 -0.000 0.000 0.307 201 V C -0.297 175.777 176.094 -0.033 0.000 1.051 201 V CA -0.248 62.048 62.300 -0.006 0.000 0.893 201 V CB 1.459 33.295 31.823 0.023 0.000 0.999 201 V HN 1.020 nan 8.190 nan 0.000 0.426 202 A N 3.393 126.193 122.820 -0.033 0.000 2.566 202 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 202 A C -0.948 176.596 177.584 -0.067 0.000 1.059 202 A CA -0.481 51.509 52.037 -0.078 0.000 0.691 202 A CB 1.880 20.824 19.000 -0.093 0.000 1.282 202 A HN 1.513 nan 8.150 nan 0.000 0.401 203 V N 0.338 120.169 119.914 -0.139 0.000 2.617 203 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 203 V C -0.367 175.670 176.094 -0.094 0.000 1.048 203 V CA -0.873 61.358 62.300 -0.115 0.000 0.964 203 V CB 1.582 33.202 31.823 -0.339 0.000 1.004 203 V HN 0.725 nan 8.190 nan 0.000 0.466 204 N N 4.373 123.075 118.700 0.004 0.000 2.372 204 N HA 0.487 5.227 4.740 -0.000 0.000 0.285 204 N C -1.529 173.848 175.510 -0.223 0.000 1.008 204 N CA -0.532 52.436 53.050 -0.136 0.000 0.880 204 N CB 2.238 40.693 38.487 -0.053 0.000 1.239 204 N HN 0.504 nan 8.380 nan 0.000 0.484 205 L N 3.413 124.330 121.223 -0.511 0.000 2.280 205 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 205 L C -0.560 175.803 176.870 -0.844 0.000 1.023 205 L CA -0.410 53.955 54.840 -0.792 0.000 0.819 205 L CB 0.001 41.099 42.059 -1.602 0.000 1.212 205 L HN 0.381 nan 8.230 nan 0.000 0.420 206 F N 1.756 121.544 119.950 -0.269 0.000 2.421 206 F HA 0.295 4.822 4.527 -0.000 0.000 0.337 206 F C 1.029 176.873 175.800 0.074 0.000 1.105 206 F CA -0.525 57.436 58.000 -0.064 0.000 1.049 206 F CB 0.823 39.770 39.000 -0.088 0.000 1.139 206 F HN 0.414 nan 8.300 nan 0.000 0.479 207 H N 3.660 122.893 119.070 0.271 0.000 2.726 207 H HA 0.266 4.822 4.556 -0.000 0.000 0.244 207 H C 1.027 176.452 175.328 0.162 0.000 1.669 207 H CA -0.550 55.660 56.048 0.269 0.000 1.293 207 H CB 0.770 30.697 29.762 0.275 0.000 1.640 207 H HN 0.694 nan 8.280 nan 0.000 0.553 208 V N 1.667 121.686 119.914 0.175 0.000 3.026 208 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 208 V C 1.470 177.527 176.094 -0.062 0.000 1.121 208 V CA 1.690 64.000 62.300 0.017 0.000 1.142 208 V CB -0.327 31.469 31.823 -0.044 0.000 0.730 208 V HN 0.614 nan 8.190 nan 0.000 0.503 209 S N -0.772 114.851 115.700 -0.128 0.000 2.572 209 S HA 0.257 4.727 4.470 -0.000 0.000 0.228 209 S C 0.877 175.166 174.600 -0.518 0.000 0.963 209 S CA 0.333 58.416 58.200 -0.196 0.000 0.939 209 S CB -0.235 62.957 63.200 -0.014 0.000 0.804 209 S HN 0.616 nan 8.310 nan 0.000 0.480 210 S N 1.451 116.655 115.700 -0.827 0.000 2.572 210 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 210 S C 0.818 175.215 174.600 -0.338 0.000 1.341 210 S CA -0.324 57.428 58.200 -0.747 0.000 1.043 210 S CB 0.240 63.227 63.200 -0.355 0.000 0.887 210 S HN 0.382 nan 8.310 nan 0.000 0.516 211 D N 1.854 122.058 120.400 -0.327 0.000 2.378 211 D HA -0.082 4.558 4.640 -0.000 0.000 0.222 211 D C 0.890 177.078 176.300 -0.187 0.000 0.980 211 D CA 0.803 54.661 54.000 -0.238 0.000 0.907 211 D CB -0.059 40.594 40.800 -0.244 0.000 0.899 211 D HN 0.622 nan 8.370 nan 0.000 0.527 212 H N 0.027 119.044 119.070 -0.089 0.000 2.551 212 H HA 0.031 4.587 4.556 -0.000 0.000 0.266 212 H C 0.548 175.859 175.328 -0.027 0.000 0.977 212 H CA 0.303 56.318 56.048 -0.056 0.000 1.163 212 H CB 0.006 29.713 29.762 -0.092 0.000 1.381 212 H HN 0.076 nan 8.280 nan 0.000 0.581 213 N N 1.168 119.899 118.700 0.050 0.000 2.476 213 N HA 0.030 4.770 4.740 -0.000 0.000 0.257 213 N C 0.202 175.724 175.510 0.019 0.000 0.970 213 N CA -0.162 52.911 53.050 0.040 0.000 0.938 213 N CB 1.019 39.515 38.487 0.015 0.000 1.144 213 N HN 0.023 nan 8.380 nan 0.000 0.500 214 Q N 2.972 122.793 119.800 0.035 0.000 2.282 214 Q HA 0.216 4.556 4.340 -0.000 0.000 0.206 214 Q C 0.926 176.944 176.000 0.030 0.000 0.878 214 Q CA -0.060 55.758 55.803 0.026 0.000 0.944 214 Q CB 0.766 29.522 28.738 0.029 0.000 1.100 214 Q HN 0.625 nan 8.270 nan 0.000 0.509 215 L N 1.011 122.258 121.223 0.041 0.000 1.947 215 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 215 L C 0.469 177.357 176.870 0.030 0.000 1.098 215 L CA 1.146 56.015 54.840 0.048 0.000 0.767 215 L CB -0.205 41.900 42.059 0.076 0.000 0.891 215 L HN 0.302 nan 8.230 nan 0.000 0.436 216 D N -4.392 116.018 120.400 0.018 0.000 2.755 216 D HA -0.006 4.634 4.640 -0.000 0.000 0.277 216 D C -0.112 176.185 176.300 -0.005 0.000 1.261 216 D CA -0.634 53.372 54.000 0.010 0.000 0.759 216 D CB 0.811 41.622 40.800 0.018 0.000 1.279 216 D HN -0.121 nan 8.370 nan 0.000 0.420 217 Q N -0.154 119.651 119.800 0.007 0.000 2.468 217 Q HA -0.078 4.262 4.340 -0.000 0.000 0.216 217 Q C -0.402 175.585 176.000 -0.022 0.000 0.991 217 Q CA 1.366 57.175 55.803 0.011 0.000 0.900 217 Q CB -0.503 28.262 28.738 0.046 0.000 0.930 217 Q HN 0.455 nan 8.270 nan 0.000 0.473 218 N N 1.784 120.457 118.700 -0.046 0.000 2.422 218 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 218 N C -2.608 172.716 175.510 -0.311 0.000 1.063 218 N CA -1.444 51.515 53.050 -0.153 0.000 0.959 218 N CB 0.979 39.438 38.487 -0.047 0.000 1.087 218 N HN 0.122 nan 8.380 nan 0.000 0.483 219 P HA 0.205 nan 4.420 nan 0.000 0.278 219 P C -1.013 175.940 177.300 -0.578 0.000 1.238 219 P CA -0.086 62.559 63.100 -0.759 0.000 0.794 219 P CB 1.320 32.142 31.700 -1.463 0.000 0.955 220 R N 1.278 121.587 120.500 -0.319 0.000 2.774 220 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 220 R C -0.557 175.678 176.300 -0.108 0.000 1.000 220 R CA -1.007 54.978 56.100 -0.192 0.000 0.906 220 R CB 2.262 32.404 30.300 -0.262 0.000 1.227 220 R HN 0.357 nan 8.270 nan 0.000 0.468 221 K N 1.976 122.265 120.400 -0.186 0.000 2.604 221 K HA 0.339 4.659 4.320 -0.000 0.000 0.247 221 K C -1.467 174.903 176.600 -0.384 0.000 0.956 221 K CA -0.396 55.783 56.287 -0.180 0.000 0.896 221 K CB 0.793 33.229 32.500 -0.105 0.000 1.131 221 K HN 0.315 nan 8.250 nan 0.000 0.440 222 F N 3.721 123.320 119.950 -0.584 0.000 2.413 222 F HA 0.247 4.774 4.527 -0.000 0.000 0.359 222 F C 0.120 175.535 175.800 -0.642 0.000 1.122 222 F CA -0.333 57.275 58.000 -0.652 0.000 1.160 222 F CB 0.165 38.492 39.000 -1.121 0.000 1.146 222 F HN 0.371 nan 8.300 nan 0.000 0.514 223 Y N 2.984 123.215 120.300 -0.115 0.000 2.301 223 Y HA 0.315 4.865 4.550 -0.000 0.000 0.325 223 Y C 0.943 176.855 175.900 0.021 0.000 1.203 223 Y CA -0.274 57.802 58.100 -0.040 0.000 1.255 223 Y CB 1.059 39.505 38.460 -0.023 0.000 1.232 223 Y HN 0.466 nan 8.280 nan 0.000 0.501 224 L N 2.540 123.909 121.223 0.244 0.000 2.808 224 L HA 0.519 4.859 4.340 -0.000 0.000 0.246 224 L C 0.007 177.079 176.870 0.337 0.000 1.153 224 L CA -0.006 54.973 54.840 0.231 0.000 0.956 224 L CB 0.068 42.247 42.059 0.200 0.000 1.270 224 L HN 0.656 nan 8.230 nan 0.000 0.528 225 A N -0.884 122.103 122.820 0.277 0.000 2.605 225 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 225 A C -0.023 177.616 177.584 0.092 0.000 1.062 225 A CA 0.024 52.173 52.037 0.187 0.000 0.682 225 A CB 0.868 19.944 19.000 0.127 0.000 1.278 225 A HN 0.236 nan 8.150 nan 0.000 0.410 226 G N 0.428 109.249 108.800 0.035 0.000 2.796 226 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.226 226 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.226 226 G C -0.199 174.670 174.900 -0.053 0.000 1.381 226 G CA 0.067 45.148 45.100 -0.031 0.000 0.867 226 G HN 1.765 nan 8.290 nan 0.000 0.552 227 N N 1.209 119.854 118.700 -0.091 0.000 2.851 227 N HA 0.474 5.214 4.740 -0.000 0.000 0.248 227 N C -2.307 173.109 175.510 -0.156 0.000 1.221 227 N CA -1.433 51.559 53.050 -0.095 0.000 0.847 227 N CB 1.613 40.063 38.487 -0.063 0.000 1.150 227 N HN 0.524 nan 8.380 nan 0.000 0.507 228 P HA 0.154 nan 4.420 nan 0.000 0.276 228 P C -0.849 176.326 177.300 -0.208 0.000 1.252 228 P CA -0.195 62.703 63.100 -0.337 0.000 0.802 228 P CB 1.544 32.788 31.700 -0.759 0.000 1.035 229 E N 0.668 120.759 120.200 -0.183 0.000 2.231 229 E HA 0.169 4.519 4.350 -0.000 0.000 0.277 229 E C -0.369 176.168 176.600 -0.105 0.000 0.999 229 E CA -0.710 55.617 56.400 -0.121 0.000 0.827 229 E CB 0.485 30.120 29.700 -0.108 0.000 1.101 229 E HN 0.351 nan 8.360 nan 0.000 0.393 230 N N 2.510 121.165 118.700 -0.076 0.000 2.412 230 N HA -0.063 4.677 4.740 -0.000 0.000 0.254 230 N C 0.229 175.685 175.510 -0.090 0.000 1.232 230 N CA 0.441 53.455 53.050 -0.059 0.000 0.880 230 N CB 0.533 38.998 38.487 -0.037 0.000 1.076 230 N HN 0.507 nan 8.380 nan 0.000 0.458 231 E N 0.510 120.623 120.200 -0.145 0.000 2.079 231 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 231 E C 0.309 176.692 176.600 -0.362 0.000 0.961 231 E CA 0.703 56.908 56.400 -0.325 0.000 0.823 231 E CB 0.049 29.439 29.700 -0.517 0.000 0.789 231 E HN 0.504 nan 8.360 nan 0.000 0.459 232 F N 1.890 121.842 119.950 0.003 0.000 2.403 232 F HA 0.059 4.586 4.527 0.000 0.000 0.263 232 F C 0.913 176.812 175.800 0.165 0.000 1.020 232 F CA -0.543 57.528 58.000 0.118 0.000 1.091 232 F CB -0.390 38.410 39.000 -0.333 0.000 1.141 232 F HN -0.162 nan 8.300 nan 0.000 0.633 233 N N 3.370 122.226 118.700 0.259 0.000 2.300 233 N HA -0.176 4.564 4.740 -0.000 0.000 0.289 233 N C -0.428 175.135 175.510 0.088 0.000 1.226 233 N CA 0.266 53.396 53.050 0.134 0.000 1.153 233 N CB -0.414 38.077 38.487 0.006 0.000 1.465 233 N HN 0.382 nan 8.380 nan 0.000 0.490 234 Q N 1.323 121.194 119.800 0.117 0.000 2.337 234 Q HA -0.018 4.322 4.340 -0.000 0.000 0.255 234 Q C 0.374 176.383 176.000 0.015 0.000 1.205 234 Q CA 0.554 56.384 55.803 0.046 0.000 0.902 234 Q CB -0.289 28.468 28.738 0.033 0.000 1.433 234 Q HN 0.682 nan 8.270 nan 0.000 0.471 235 Q N 1.944 121.742 119.800 -0.003 0.000 2.377 235 Q HA -0.181 4.159 4.340 -0.000 0.000 0.368 235 Q C 0.955 176.950 176.000 -0.008 0.000 1.284 235 Q CA 1.865 57.660 55.803 -0.013 0.000 1.172 235 Q CB -2.197 26.529 28.738 -0.020 0.000 1.331 235 Q HN 1.162 nan 8.270 nan 0.000 0.311 236 G N -2.705 106.092 108.800 -0.005 0.000 2.493 236 G HA2 0.325 4.285 3.960 -0.000 0.000 0.206 236 G HA3 0.325 4.285 3.960 -0.000 0.000 0.206 236 G C 1.186 176.091 174.900 0.009 0.000 1.109 236 G CA 1.372 46.471 45.100 -0.002 0.000 0.689 236 G HN 2.579 nan 8.290 nan 0.000 0.516 269 N N -1.515 117.158 118.700 -0.044 0.000 4.952 269 N HA -0.016 4.724 4.740 -0.000 0.000 0.212 269 N C -0.881 174.628 175.510 -0.001 0.000 1.162 269 N CA -0.551 52.484 53.050 -0.025 0.000 0.706 269 N CB 0.411 38.886 38.487 -0.019 0.000 1.629 269 N HN 0.876 nan 8.380 nan 0.000 0.449 270 N N -0.557 118.166 118.700 0.039 0.000 2.447 270 N HA 0.285 5.025 4.740 -0.000 0.000 0.271 270 N C 1.209 176.737 175.510 0.029 0.000 1.226 270 N CA -0.355 52.747 53.050 0.086 0.000 0.980 270 N CB 1.466 40.058 38.487 0.174 0.000 1.206 270 N HN 0.349 nan 8.380 nan 0.000 0.558 271 V N -1.377 118.537 119.914 -0.000 0.000 2.515 271 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 271 V C 1.799 177.715 176.094 -0.296 0.000 1.058 271 V CA 1.139 63.354 62.300 -0.141 0.000 1.064 271 V CB -1.257 30.519 31.823 -0.078 0.000 0.675 271 V HN 0.663 nan 8.190 nan 0.000 0.461 272 F N 2.465 122.386 119.950 -0.048 0.000 2.095 272 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 272 F C 2.974 178.743 175.800 -0.051 0.000 1.104 272 F CA 2.376 60.412 58.000 0.059 0.000 1.232 272 F CB -0.577 38.511 39.000 0.147 0.000 0.987 272 F HN 0.407 nan 8.300 nan 0.000 0.475 273 S N -0.110 115.680 115.700 0.150 0.000 2.528 273 S HA -0.112 4.358 4.470 -0.000 0.000 0.244 273 S C 1.930 176.509 174.600 -0.034 0.000 0.982 273 S CA 1.016 59.252 58.200 0.060 0.000 0.953 273 S CB -0.961 62.262 63.200 0.039 0.000 0.754 273 S HN 0.380 nan 8.310 nan 0.000 0.529 274 G N -0.436 108.242 108.800 -0.204 0.000 2.744 274 G HA2 0.313 4.273 3.960 -0.000 0.000 0.211 274 G HA3 0.313 4.273 3.960 -0.000 0.000 0.211 274 G C 0.150 174.935 174.900 -0.192 0.000 1.146 274 G CA -0.344 44.604 45.100 -0.254 0.000 0.787 274 G HN 0.451 nan 8.290 nan 0.000 0.534 275 F N 0.157 120.168 119.950 0.101 0.000 2.375 275 F HA 0.350 4.877 4.527 -0.000 0.000 0.313 275 F C 0.567 176.410 175.800 0.072 0.000 1.176 275 F CA -2.059 55.995 58.000 0.090 0.000 1.142 275 F CB 0.450 39.523 39.000 0.122 0.000 1.275 275 F HN -0.095 nan 8.300 nan 0.000 0.544 276 N N 0.319 119.193 118.700 0.290 0.000 2.466 276 N HA 0.057 4.797 4.740 -0.000 0.000 0.263 276 N C 0.776 176.370 175.510 0.140 0.000 1.178 276 N CA 0.290 53.436 53.050 0.158 0.000 0.983 276 N CB 0.321 38.876 38.487 0.114 0.000 1.331 276 N HN 0.573 nan 8.380 nan 0.000 0.500 277 T N 1.700 116.329 114.554 0.125 0.000 2.684 277 T HA -0.431 3.919 4.350 -0.000 0.000 0.259 277 T C 1.487 176.225 174.700 0.063 0.000 1.086 277 T CA 2.213 64.368 62.100 0.093 0.000 1.155 277 T CB -0.533 68.371 68.868 0.059 0.000 0.848 277 T HN 0.747 nan 8.240 nan 0.000 0.464 278 Q N 0.313 120.143 119.800 0.049 0.000 1.975 278 Q HA -0.152 4.188 4.340 -0.000 0.000 0.205 278 Q C 2.352 178.368 176.000 0.027 0.000 0.990 278 Q CA 1.704 57.526 55.803 0.031 0.000 0.845 278 Q CB -0.451 28.303 28.738 0.026 0.000 0.913 278 Q HN 0.441 nan 8.270 nan 0.000 0.420 279 L N 0.634 121.876 121.223 0.032 0.000 2.013 279 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 279 L C 2.236 179.103 176.870 -0.005 0.000 1.073 279 L CA 1.873 56.720 54.840 0.011 0.000 0.753 279 L CB -1.186 40.881 42.059 0.013 0.000 0.890 279 L HN 0.553 nan 8.230 nan 0.000 0.432 280 L N 0.219 121.455 121.223 0.022 0.000 1.990 280 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 280 L C 2.564 179.441 176.870 0.011 0.000 1.072 280 L CA 2.431 57.285 54.840 0.023 0.000 0.755 280 L CB -1.653 40.492 42.059 0.143 0.000 0.889 280 L HN 0.348 nan 8.230 nan 0.000 0.432 281 A N -1.062 121.766 122.820 0.013 0.000 1.892 281 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 281 A C 2.342 179.922 177.584 -0.007 0.000 1.188 281 A CA 2.164 54.199 52.037 -0.004 0.000 0.631 281 A CB -0.815 18.184 19.000 -0.002 0.000 0.822 281 A HN 0.702 nan 8.150 nan 0.000 0.447 282 Q N -0.883 118.913 119.800 -0.006 0.000 2.050 282 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 282 Q C 2.312 178.304 176.000 -0.013 0.000 0.980 282 Q CA 1.652 57.450 55.803 -0.009 0.000 0.840 282 Q CB -0.379 28.354 28.738 -0.008 0.000 0.898 282 Q HN 0.652 nan 8.270 nan 0.000 0.424 283 A N 0.676 123.483 122.820 -0.022 0.000 1.859 283 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 283 A C 2.011 179.589 177.584 -0.011 0.000 1.198 283 A CA 1.524 53.544 52.037 -0.028 0.000 0.629 283 A CB -0.983 17.983 19.000 -0.056 0.000 0.830 283 A HN 0.471 nan 8.150 nan 0.000 0.446 284 L N -1.252 119.969 121.223 -0.003 0.000 2.275 284 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 284 L C 0.678 177.545 176.870 -0.005 0.000 1.119 284 L CA 0.742 55.584 54.840 0.002 0.000 0.790 284 L CB -0.392 41.662 42.059 -0.009 0.000 0.919 284 L HN 0.659 nan 8.230 nan 0.000 0.443 285 N N 0.266 118.961 118.700 -0.008 0.000 2.725 285 N HA -0.182 4.558 4.740 -0.000 0.000 0.256 285 N C -1.100 174.404 175.510 -0.011 0.000 1.087 285 N CA 0.676 53.721 53.050 -0.008 0.000 0.690 285 N CB -0.768 37.716 38.487 -0.005 0.000 0.891 285 N HN 0.117 nan 8.380 nan 0.000 0.553 286 V N 2.780 122.685 119.914 -0.015 0.000 2.882 286 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 286 V C -0.460 175.622 176.094 -0.020 0.000 1.273 286 V CA -0.670 61.618 62.300 -0.019 0.000 0.949 286 V CB 1.633 33.439 31.823 -0.028 0.000 1.071 286 V HN 0.523 nan 8.190 nan 0.000 0.432 287 N N 4.798 123.488 118.700 -0.017 0.000 2.098 287 N HA -0.151 4.589 4.740 -0.000 0.000 0.268 287 N C 0.706 176.206 175.510 -0.017 0.000 1.238 287 N CA 1.094 54.135 53.050 -0.014 0.000 0.822 287 N CB 0.644 39.123 38.487 -0.014 0.000 1.063 287 N HN 0.863 nan 8.380 nan 0.000 0.471 288 E N 1.403 121.597 120.200 -0.010 0.000 2.284 288 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 288 E C 1.942 178.533 176.600 -0.014 0.000 1.008 288 E CA 1.920 58.316 56.400 -0.008 0.000 0.829 288 E CB -0.260 29.440 29.700 -0.001 0.000 0.744 288 E HN 0.923 nan 8.360 nan 0.000 0.491 289 E N 1.174 121.364 120.200 -0.017 0.000 2.106 289 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 289 E C 2.070 178.650 176.600 -0.033 0.000 0.984 289 E CA 1.676 58.063 56.400 -0.021 0.000 0.806 289 E CB -1.257 28.431 29.700 -0.021 0.000 0.750 289 E HN 0.433 nan 8.360 nan 0.000 0.458 290 T N -0.087 114.442 114.554 -0.041 0.000 2.674 290 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 290 T C 2.433 177.082 174.700 -0.085 0.000 1.039 290 T CA 1.783 63.848 62.100 -0.059 0.000 1.150 290 T CB -0.540 68.292 68.868 -0.060 0.000 0.864 290 T HN 0.599 nan 8.240 nan 0.000 0.427 291 A N 1.682 124.455 122.820 -0.077 0.000 1.933 291 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 291 A C 2.447 179.999 177.584 -0.053 0.000 1.175 291 A CA 1.537 53.522 52.037 -0.087 0.000 0.628 291 A CB -0.703 18.274 19.000 -0.039 0.000 0.814 291 A HN 0.401 nan 8.150 nan 0.000 0.444 292 R N -0.466 120.016 120.500 -0.031 0.000 2.200 292 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 292 R C 2.055 178.339 176.300 -0.027 0.000 1.127 292 R CA 1.330 57.421 56.100 -0.015 0.000 0.989 292 R CB -0.161 30.133 30.300 -0.010 0.000 0.869 292 R HN 0.627 nan 8.270 nan 0.000 0.459 293 N N 0.113 118.784 118.700 -0.049 0.000 2.336 293 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 293 N C 1.568 177.031 175.510 -0.079 0.000 1.018 293 N CA 0.682 53.697 53.050 -0.058 0.000 0.878 293 N CB 0.139 38.589 38.487 -0.062 0.000 0.997 293 N HN 0.122 nan 8.380 nan 0.000 0.433 294 L N 1.500 122.637 121.223 -0.144 0.000 1.963 294 L HA -0.238 4.102 4.340 -0.000 0.000 0.220 294 L C 2.265 179.099 176.870 -0.061 0.000 1.076 294 L CA 1.653 56.358 54.840 -0.225 0.000 0.772 294 L CB -0.625 41.115 42.059 -0.532 0.000 0.892 294 L HN 0.201 nan 8.230 nan 0.000 0.435 295 Q N 0.250 120.042 119.800 -0.014 0.000 2.458 295 Q HA -0.116 4.224 4.340 -0.000 0.000 0.215 295 Q C 1.150 177.173 176.000 0.039 0.000 0.989 295 Q CA 0.660 56.503 55.803 0.066 0.000 0.895 295 Q CB -0.645 28.135 28.738 0.069 0.000 0.934 295 Q HN 0.626 nan 8.270 nan 0.000 0.475 296 G N 1.472 110.276 108.800 0.007 0.000 2.332 296 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.277 296 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.277 296 G C 0.289 175.184 174.900 -0.007 0.000 0.884 296 G CA 0.713 45.810 45.100 -0.005 0.000 1.251 296 G HN 0.479 nan 8.290 nan 0.000 0.462 297 Q N -0.384 119.413 119.800 -0.006 0.000 2.269 297 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 297 Q C 2.042 178.032 176.000 -0.017 0.000 0.946 297 Q CA 1.243 57.039 55.803 -0.010 0.000 0.877 297 Q CB 0.058 28.793 28.738 -0.005 0.000 0.963 297 Q HN 0.797 nan 8.270 nan 0.000 0.472 298 N N -0.129 118.560 118.700 -0.017 0.000 2.314 298 N HA -0.021 4.719 4.740 -0.000 0.000 0.200 298 N C -0.582 174.913 175.510 -0.025 0.000 1.135 298 N CA 0.120 53.158 53.050 -0.020 0.000 0.835 298 N CB 0.276 38.752 38.487 -0.018 0.000 0.989 298 N HN 0.010 nan 8.380 nan 0.000 0.478 299 D N 0.853 121.236 120.400 -0.028 0.000 2.313 299 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 299 D C -0.915 175.360 176.300 -0.042 0.000 1.142 299 D CA -0.144 53.835 54.000 -0.035 0.000 0.847 299 D CB 0.373 41.151 40.800 -0.037 0.000 1.082 299 D HN 0.146 nan 8.370 nan 0.000 0.480 300 N N 4.315 122.991 118.700 -0.040 0.000 2.990 300 N HA 0.154 4.894 4.740 -0.000 0.000 0.288 300 N C 0.306 175.788 175.510 -0.047 0.000 1.624 300 N CA -0.138 52.886 53.050 -0.044 0.000 0.961 300 N CB 0.463 38.929 38.487 -0.036 0.000 1.259 300 N HN 0.433 nan 8.380 nan 0.000 0.489 301 R N 0.476 120.941 120.500 -0.058 0.000 2.663 301 R HA 0.185 4.525 4.340 -0.000 0.000 0.199 301 R C -0.504 175.748 176.300 -0.079 0.000 0.870 301 R CA -0.328 55.737 56.100 -0.058 0.000 1.040 301 R CB 0.304 30.576 30.300 -0.046 0.000 1.524 301 R HN 0.222 nan 8.270 nan 0.000 0.643 302 N N 0.762 119.396 118.700 -0.110 0.000 5.180 302 N HA -0.165 4.575 4.740 -0.000 0.000 0.366 302 N C 0.488 175.891 175.510 -0.178 0.000 1.572 302 N CA 0.849 53.802 53.050 -0.161 0.000 2.673 302 N CB -0.249 38.156 38.487 -0.137 0.000 0.511 302 N HN 0.135 nan 8.380 nan 0.000 0.723 303 Q N -0.107 119.521 119.800 -0.286 0.000 2.277 303 Q HA -0.262 4.078 4.340 -0.000 0.000 0.222 303 Q C 0.597 176.577 176.000 -0.034 0.000 1.083 303 Q CA 2.259 57.920 55.803 -0.237 0.000 0.964 303 Q CB -0.818 27.810 28.738 -0.183 0.000 1.088 303 Q HN 0.810 nan 8.270 nan 0.000 0.477 304 I N 1.933 122.468 120.570 -0.059 0.000 2.331 304 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 304 I C 0.141 176.263 176.117 0.009 0.000 0.998 304 I CA -0.778 60.523 61.300 0.001 0.000 1.267 304 I CB 0.920 38.895 38.000 -0.041 0.000 1.386 304 I HN 0.039 nan 8.210 nan 0.000 0.476 305 I N 4.518 125.118 120.570 0.050 0.000 2.707 305 I HA 0.316 4.486 4.170 -0.000 0.000 0.309 305 I C 0.006 176.161 176.117 0.064 0.000 1.001 305 I CA -0.832 60.492 61.300 0.040 0.000 1.129 305 I CB 1.551 39.570 38.000 0.032 0.000 1.308 305 I HN 0.556 nan 8.210 nan 0.000 0.466 306 Q N 3.231 123.057 119.800 0.044 0.000 2.257 306 Q HA 0.516 4.856 4.340 -0.000 0.000 0.255 306 Q C -1.327 174.712 176.000 0.067 0.000 0.920 306 Q CA -0.330 55.506 55.803 0.055 0.000 0.927 306 Q CB 1.381 30.135 28.738 0.027 0.000 1.229 306 Q HN 0.435 nan 8.270 nan 0.000 0.433 307 V N 3.707 123.688 119.914 0.111 0.000 2.716 307 V HA 0.443 4.562 4.120 -0.000 0.000 0.304 307 V C 0.068 176.200 176.094 0.063 0.000 1.053 307 V CA -1.020 61.336 62.300 0.094 0.000 0.984 307 V CB 1.415 33.335 31.823 0.161 0.000 1.021 307 V HN 0.740 nan 8.190 nan 0.000 0.467 308 R N 2.640 123.158 120.500 0.030 0.000 2.435 308 R HA 0.393 4.733 4.340 -0.000 0.000 0.325 308 R C 0.929 177.247 176.300 0.029 0.000 1.149 308 R CA 1.170 57.282 56.100 0.019 0.000 0.995 308 R CB -0.888 29.413 30.300 0.001 0.000 1.008 308 R HN 1.167 nan 8.270 nan 0.000 0.470 309 G N 3.481 112.304 108.800 0.039 0.000 2.596 309 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.304 309 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.304 309 G C -0.345 174.598 174.900 0.073 0.000 1.189 309 G CA 0.363 45.489 45.100 0.043 0.000 0.986 309 G HN 0.650 nan 8.290 nan 0.000 0.548 310 N N 0.664 119.399 118.700 0.057 0.000 2.438 310 N HA 0.563 5.303 4.740 -0.000 0.000 0.282 310 N C -0.148 175.387 175.510 0.041 0.000 1.037 310 N CA -0.502 52.596 53.050 0.080 0.000 0.942 310 N CB 1.431 39.944 38.487 0.044 0.000 1.136 310 N HN 0.678 nan 8.380 nan 0.000 0.481 311 L N 2.110 123.366 121.223 0.055 0.000 2.349 311 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 311 L C -0.177 176.610 176.870 -0.138 0.000 1.115 311 L CA 0.365 55.119 54.840 -0.143 0.000 0.820 311 L CB 0.572 42.241 42.059 -0.650 0.000 1.135 311 L HN 0.442 nan 8.230 nan 0.000 0.445 312 D N 3.968 124.299 120.400 -0.116 0.000 2.934 312 D HA 0.461 5.101 4.640 -0.000 0.000 0.230 312 D C -1.058 175.215 176.300 -0.045 0.000 1.204 312 D CA -0.105 53.780 54.000 -0.191 0.000 0.873 312 D CB 1.480 42.222 40.800 -0.097 0.000 1.645 312 D HN 0.374 nan 8.370 nan 0.000 0.502 313 F N 0.100 120.067 119.950 0.029 0.000 3.698 313 F HA 0.460 4.987 4.527 -0.000 0.000 0.330 313 F C -1.142 174.786 175.800 0.213 0.000 1.176 313 F CA -0.929 57.126 58.000 0.092 0.000 0.899 313 F CB 0.424 39.411 39.000 -0.021 0.000 1.645 313 F HN -0.058 nan 8.300 nan 0.000 0.522 314 V N 2.106 122.594 119.914 0.956 0.000 2.221 314 V HA 0.306 4.426 4.120 -0.000 0.000 0.258 314 V C -0.186 176.324 176.094 0.693 0.000 1.179 314 V CA -0.065 62.597 62.300 0.604 0.000 1.022 314 V CB -0.122 31.950 31.823 0.416 0.000 1.228 314 V HN 0.620 nan 8.190 nan 0.000 0.487 315 Q N 5.542 125.534 119.800 0.321 0.000 2.260 315 Q HA 0.447 4.787 4.340 -0.000 0.000 0.238 315 Q C -1.830 174.243 176.000 0.122 0.000 0.948 315 Q CA -1.324 54.661 55.803 0.303 0.000 0.895 315 Q CB 1.601 30.300 28.738 -0.065 0.000 1.218 315 Q HN 0.423 nan 8.270 nan 0.000 0.470 316 P HA 0.373 nan 4.420 nan 0.000 0.324 316 P C -2.497 174.802 177.300 -0.002 0.000 1.720 316 P CA -0.745 62.346 63.100 -0.015 0.000 1.431 316 P CB 0.581 32.204 31.700 -0.129 0.000 1.700 317 P HA 0.294 nan 4.420 nan 0.000 0.271 317 P C 0.189 177.485 177.300 -0.006 0.000 1.216 317 P CA 0.229 63.336 63.100 0.012 0.000 0.776 317 P CB 0.515 32.226 31.700 0.019 0.000 0.881 350 E N 1.473 121.651 120.200 -0.037 0.000 2.369 350 E HA -0.201 4.149 4.350 -0.000 0.000 0.165 350 E C 0.352 176.913 176.600 -0.064 0.000 1.622 350 E CA 1.292 57.650 56.400 -0.070 0.000 0.660 350 E CB -1.136 28.557 29.700 -0.012 0.000 1.085 350 E HN 0.777 nan 8.360 nan 0.000 0.346 351 E N -1.152 118.993 120.200 -0.091 0.000 2.435 351 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 351 E C 1.551 178.085 176.600 -0.110 0.000 1.029 351 E CA 1.075 57.435 56.400 -0.066 0.000 0.865 351 E CB 0.214 29.876 29.700 -0.062 0.000 0.833 351 E HN 0.717 nan 8.360 nan 0.000 0.510 352 T N -1.360 113.066 114.554 -0.213 0.000 3.074 352 T HA 0.029 4.379 4.350 -0.000 0.000 0.181 352 T C 1.557 176.118 174.700 -0.232 0.000 0.714 352 T CA -0.122 61.772 62.100 -0.343 0.000 2.341 352 T CB -0.950 67.459 68.868 -0.766 0.000 2.346 352 T HN 0.022 nan 8.240 nan 0.000 0.391 353 F N 1.369 121.263 119.950 -0.092 0.000 2.027 353 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 353 F C 3.204 178.886 175.800 -0.196 0.000 1.129 353 F CA 1.090 58.998 58.000 -0.154 0.000 1.195 353 F CB -1.206 37.698 39.000 -0.160 0.000 0.960 353 F HN 0.358 nan 8.300 nan 0.000 0.485 354 c N -0.226 118.409 118.600 0.059 0.000 2.400 354 c HA -0.135 4.435 4.570 -0.000 0.000 0.291 354 c C 2.001 176.131 174.090 0.065 0.000 1.372 354 c CA 1.090 57.440 56.329 0.035 0.000 1.800 354 c CB -1.487 41.080 42.510 0.094 0.000 1.869 354 c HN 0.335 nan 8.230 nan 0.000 0.533 355 S N 0.561 116.276 115.700 0.025 0.000 2.588 355 S HA 0.294 4.764 4.470 -0.000 0.000 0.245 355 S C 0.305 174.924 174.600 0.031 0.000 1.021 355 S CA -0.428 57.802 58.200 0.051 0.000 1.006 355 S CB -0.354 62.868 63.200 0.038 0.000 0.830 355 S HN 0.671 nan 8.310 nan 0.000 0.468 356 L N 0.025 121.241 121.223 -0.011 0.000 2.467 356 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 356 L C 0.306 177.198 176.870 0.036 0.000 1.205 356 L CA -0.768 54.065 54.840 -0.012 0.000 0.828 356 L CB 0.443 42.456 42.059 -0.077 0.000 1.101 356 L HN 0.003 nan 8.230 nan 0.000 0.479 357 R N 1.385 121.905 120.500 0.034 0.000 2.491 357 R HA 0.294 4.634 4.340 -0.000 0.000 0.283 357 R C 0.149 176.481 176.300 0.053 0.000 1.072 357 R CA -0.352 55.775 56.100 0.044 0.000 1.048 357 R CB 0.740 31.060 30.300 0.034 0.000 0.983 357 R HN 0.724 nan 8.270 nan 0.000 0.450 358 L N 3.376 124.631 121.223 0.054 0.000 2.966 358 L HA 0.239 4.579 4.340 -0.000 0.000 0.262 358 L C -0.542 176.338 176.870 0.017 0.000 1.165 358 L CA 0.550 55.420 54.840 0.051 0.000 0.978 358 L CB 0.081 42.180 42.059 0.067 0.000 1.337 358 L HN 0.596 nan 8.230 nan 0.000 0.563 359 K N -1.113 119.296 120.400 0.015 0.000 2.533 359 K HA 0.728 5.048 4.320 -0.000 0.000 0.272 359 K C -0.999 175.611 176.600 0.017 0.000 0.985 359 K CA -0.828 55.462 56.287 0.004 0.000 0.876 359 K CB 2.501 34.989 32.500 -0.021 0.000 1.452 359 K HN -0.121 nan 8.250 nan 0.000 0.439 360 E N 1.069 121.282 120.200 0.022 0.000 2.335 360 E HA 0.207 4.557 4.350 -0.000 0.000 0.280 360 E C -1.824 174.796 176.600 0.033 0.000 0.918 360 E CA -0.770 55.649 56.400 0.031 0.000 0.765 360 E CB 1.813 31.540 29.700 0.045 0.000 1.218 360 E HN 0.651 nan 8.360 nan 0.000 0.425 361 N N 4.060 122.776 118.700 0.027 0.000 2.414 361 N HA 0.254 4.994 4.740 -0.000 0.000 0.256 361 N C 0.282 175.829 175.510 0.061 0.000 1.029 361 N CA -0.308 52.760 53.050 0.029 0.000 0.948 361 N CB 0.663 39.155 38.487 0.009 0.000 1.102 361 N HN 0.568 nan 8.380 nan 0.000 0.496 362 I N 0.622 121.258 120.570 0.111 0.000 3.877 362 I HA 0.508 4.678 4.170 -0.000 0.000 0.332 362 I C 1.022 177.227 176.117 0.147 0.000 1.525 362 I CA -0.550 60.824 61.300 0.122 0.000 1.146 362 I CB 0.555 38.644 38.000 0.148 0.000 1.137 362 I HN 0.501 nan 8.210 nan 0.000 0.424 363 G N 2.382 111.271 108.800 0.149 0.000 2.437 363 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 363 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 363 G C 0.750 175.715 174.900 0.108 0.000 1.174 363 G CA 0.047 45.245 45.100 0.165 0.000 0.811 363 G HN 0.564 nan 8.290 nan 0.000 0.537 364 N N 1.629 120.372 118.700 0.070 0.000 2.454 364 N HA 0.113 4.853 4.740 -0.000 0.000 0.254 364 N C -2.020 173.508 175.510 0.030 0.000 1.228 364 N CA -0.886 52.196 53.050 0.052 0.000 0.900 364 N CB 1.634 40.137 38.487 0.027 0.000 1.089 364 N HN -0.083 nan 8.380 nan 0.000 0.449 365 P HA -0.078 nan 4.420 nan 0.000 0.217 365 P C 1.367 178.591 177.300 -0.127 0.000 1.150 365 P CA 2.506 65.574 63.100 -0.053 0.000 0.832 365 P CB -0.092 31.575 31.700 -0.054 0.000 0.787 366 E N 0.697 120.843 120.200 -0.090 0.000 2.219 366 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 366 E C 1.863 178.414 176.600 -0.082 0.000 0.998 366 E CA 1.233 57.574 56.400 -0.097 0.000 0.818 366 E CB -1.268 28.399 29.700 -0.055 0.000 0.741 366 E HN 0.349 nan 8.360 nan 0.000 0.477 367 R N -0.387 120.081 120.500 -0.052 0.000 2.426 367 R HA 0.452 4.792 4.340 -0.000 0.000 0.263 367 R C 0.685 176.964 176.300 -0.034 0.000 0.961 367 R CA 0.224 56.306 56.100 -0.031 0.000 1.086 367 R CB 0.335 30.633 30.300 -0.003 0.000 1.186 367 R HN 0.390 nan 8.270 nan 0.000 0.537 368 A N 0.868 123.646 122.820 -0.069 0.000 2.462 368 A HA 0.023 4.343 4.320 -0.000 0.000 0.243 368 A C -0.051 177.513 177.584 -0.033 0.000 1.076 368 A CA -0.035 51.966 52.037 -0.059 0.000 0.773 368 A CB 0.305 19.240 19.000 -0.109 0.000 1.010 368 A HN 0.167 nan 8.150 nan 0.000 0.493 369 D N 0.419 120.810 120.400 -0.014 0.000 2.338 369 D HA 0.229 4.869 4.640 -0.000 0.000 0.208 369 D C -0.054 176.248 176.300 0.004 0.000 0.997 369 D CA 0.727 54.724 54.000 -0.006 0.000 0.880 369 D CB 0.220 41.017 40.800 -0.005 0.000 0.980 369 D HN 0.527 nan 8.370 nan 0.000 0.509 370 I N 0.149 120.721 120.570 0.004 0.000 2.545 370 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 370 I C -1.465 174.701 176.117 0.081 0.000 1.040 370 I CA -1.125 60.178 61.300 0.006 0.000 1.068 370 I CB 2.445 40.410 38.000 -0.058 0.000 1.251 370 I HN -0.222 nan 8.210 nan 0.000 0.424 371 F N 4.759 124.633 119.950 -0.127 0.000 2.669 371 F HA 0.544 5.071 4.527 -0.000 0.000 0.315 371 F C -1.442 174.295 175.800 -0.105 0.000 1.109 371 F CA -0.320 57.596 58.000 -0.140 0.000 1.028 371 F CB 1.768 40.710 39.000 -0.097 0.000 1.287 371 F HN 0.307 nan 8.300 nan 0.000 0.452 372 S N 7.061 122.135 115.700 -1.044 0.000 2.750 372 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 372 S C -2.230 171.855 174.600 -0.858 0.000 1.165 372 S CA -1.162 56.506 58.200 -0.886 0.000 1.047 372 S CB 1.633 64.590 63.200 -0.406 0.000 1.056 372 S HN 0.480 nan 8.310 nan 0.000 0.481 373 P HA -0.198 nan 4.420 nan 0.000 0.229 373 P C 0.626 177.927 177.300 0.002 0.000 1.147 373 P CA 1.507 64.443 63.100 -0.273 0.000 0.949 373 P CB 0.166 31.766 31.700 -0.166 0.000 0.786 374 R N -2.438 118.043 120.500 -0.031 0.000 2.609 374 R HA 0.460 4.800 4.340 -0.000 0.000 0.326 374 R C 0.979 177.333 176.300 0.089 0.000 1.090 374 R CA 0.280 56.418 56.100 0.062 0.000 1.072 374 R CB -0.095 30.210 30.300 0.008 0.000 1.330 374 R HN 0.212 nan 8.270 nan 0.000 0.572 375 A N -0.883 121.946 122.820 0.016 0.000 1.948 375 A HA 0.653 4.973 4.320 -0.000 0.000 0.197 375 A C 0.703 178.036 177.584 -0.419 0.000 1.911 375 A CA 0.730 52.705 52.037 -0.104 0.000 1.011 375 A CB 0.588 19.485 19.000 -0.171 0.000 1.119 375 A HN 0.334 nan 8.150 nan 0.000 0.621 376 G N -0.758 107.573 108.800 -0.781 0.000 2.317 376 G HA2 0.493 4.453 3.960 -0.000 0.000 0.293 376 G HA3 0.493 4.453 3.960 -0.000 0.000 0.293 376 G C -1.644 172.798 174.900 -0.764 0.000 1.287 376 G CA -0.297 44.024 45.100 -1.299 0.000 0.850 376 G HN 0.987 nan 8.290 nan 0.000 0.515 377 R N -0.619 119.522 120.500 -0.598 0.000 2.564 377 R HA 0.751 5.091 4.340 -0.000 0.000 0.284 377 R C -1.402 174.775 176.300 -0.205 0.000 1.031 377 R CA -0.946 55.047 56.100 -0.178 0.000 0.904 377 R CB 1.885 32.207 30.300 0.038 0.000 1.199 377 R HN 0.464 nan 8.270 nan 0.000 0.443 378 I N 1.939 122.420 120.570 -0.148 0.000 2.474 378 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 378 I C -0.416 175.674 176.117 -0.045 0.000 1.005 378 I CA -0.958 60.282 61.300 -0.099 0.000 1.113 378 I CB 2.433 40.359 38.000 -0.122 0.000 1.289 378 I HN 0.667 nan 8.210 nan 0.000 0.436 379 S N 3.360 119.044 115.700 -0.028 0.000 2.502 379 S HA 0.521 4.991 4.470 -0.000 0.000 0.304 379 S C -0.301 174.307 174.600 0.013 0.000 1.097 379 S CA -0.510 57.688 58.200 -0.004 0.000 1.045 379 S CB 2.003 65.208 63.200 0.008 0.000 1.019 379 S HN 0.548 nan 8.310 nan 0.000 0.481 380 T N 3.721 118.288 114.554 0.022 0.000 2.918 380 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 380 T C -1.262 173.463 174.700 0.042 0.000 1.026 380 T CA -0.540 61.579 62.100 0.031 0.000 1.031 380 T CB 0.838 69.725 68.868 0.033 0.000 1.046 380 T HN 0.392 nan 8.240 nan 0.000 0.479 381 L N 4.297 125.545 121.223 0.042 0.000 2.482 381 L HA 0.564 4.904 4.340 -0.000 0.000 0.269 381 L C -1.269 175.624 176.870 0.039 0.000 0.967 381 L CA -0.469 54.403 54.840 0.053 0.000 0.851 381 L CB 1.150 43.256 42.059 0.078 0.000 1.242 381 L HN 0.995 nan 8.230 nan 0.000 0.404 382 N N 0.907 119.637 118.700 0.050 0.000 3.522 382 N HA 0.310 5.050 4.740 -0.000 0.000 0.328 382 N C 0.277 175.789 175.510 0.003 0.000 1.623 382 N CA -0.378 52.690 53.050 0.030 0.000 0.812 382 N CB 0.368 38.891 38.487 0.060 0.000 2.008 382 N HN 0.134 nan 8.380 nan 0.000 0.601 383 S N -1.098 114.562 115.700 -0.067 0.000 2.387 383 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 383 S C 1.056 175.537 174.600 -0.199 0.000 1.035 383 S CA 1.079 59.184 58.200 -0.158 0.000 1.014 383 S CB -0.811 62.235 63.200 -0.257 0.000 0.836 383 S HN 0.452 nan 8.310 nan 0.000 0.466 384 H N 0.908 119.985 119.070 0.011 0.000 2.559 384 H HA 0.163 4.719 4.556 -0.000 0.000 0.273 384 H C 1.269 176.603 175.328 0.010 0.000 1.000 384 H CA 0.668 56.720 56.048 0.007 0.000 1.195 384 H CB 0.031 29.792 29.762 -0.002 0.000 1.368 384 H HN 0.429 nan 8.280 nan 0.000 0.592 385 N N 0.064 118.815 118.700 0.086 0.000 2.672 385 N HA 0.015 4.755 4.740 -0.000 0.000 0.229 385 N C 0.175 175.709 175.510 0.040 0.000 1.043 385 N CA -0.024 53.064 53.050 0.064 0.000 0.932 385 N CB 0.813 39.340 38.487 0.065 0.000 1.500 385 N HN 0.085 nan 8.380 nan 0.000 0.445 386 L N 2.650 123.891 121.223 0.029 0.000 2.343 386 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 386 L C -2.098 174.783 176.870 0.018 0.000 0.996 386 L CA -1.755 53.102 54.840 0.027 0.000 0.831 386 L CB 2.175 44.255 42.059 0.036 0.000 1.232 386 L HN -0.163 nan 8.230 nan 0.000 0.413 387 P HA -0.205 nan 4.420 nan 0.000 0.216 387 P C 1.542 178.871 177.300 0.048 0.000 1.157 387 P CA 1.610 64.723 63.100 0.022 0.000 0.880 387 P CB 0.042 31.757 31.700 0.025 0.000 0.791 388 I N -1.684 118.923 120.570 0.063 0.000 2.335 388 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 388 I C 2.259 178.433 176.117 0.094 0.000 1.129 388 I CA 1.476 62.841 61.300 0.108 0.000 1.402 388 I CB -2.139 35.917 38.000 0.092 0.000 1.069 388 I HN 0.018 nan 8.210 nan 0.000 0.424 389 L N 0.402 121.652 121.223 0.045 0.000 2.127 389 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 389 L C 2.866 179.744 176.870 0.013 0.000 1.089 389 L CA 1.312 56.160 54.840 0.013 0.000 0.757 389 L CB -0.691 41.365 42.059 -0.006 0.000 0.899 389 L HN 0.270 nan 8.230 nan 0.000 0.434 390 R N 0.494 121.014 120.500 0.034 0.000 2.080 390 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 390 R C 0.967 177.334 176.300 0.111 0.000 1.137 390 R CA 1.429 57.554 56.100 0.042 0.000 0.943 390 R CB -0.170 30.150 30.300 0.034 0.000 0.846 390 R HN 0.205 nan 8.270 nan 0.000 0.431 391 F N 1.277 121.243 119.950 0.027 0.000 2.451 391 F HA 0.291 4.818 4.527 -0.000 0.000 0.356 391 F C -0.393 175.503 175.800 0.160 0.000 1.178 391 F CA -0.406 57.643 58.000 0.082 0.000 1.210 391 F CB 0.570 39.586 39.000 0.027 0.000 1.504 391 F HN 0.099 nan 8.300 nan 0.000 0.598 392 L N 2.943 124.074 121.223 -0.153 0.000 1.217 392 L HA -0.021 4.319 4.340 -0.000 0.000 0.503 392 L C 0.286 177.129 176.870 -0.045 0.000 0.787 392 L CA 0.086 54.853 54.840 -0.121 0.000 2.047 392 L CB -0.655 41.334 42.059 -0.116 0.000 1.280 392 L HN 0.392 nan 8.230 nan 0.000 0.437 393 R N 0.323 120.794 120.500 -0.047 0.000 2.955 393 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 393 R C -0.816 175.429 176.300 -0.092 0.000 0.848 393 R CA 0.577 56.648 56.100 -0.049 0.000 0.586 393 R CB -2.080 28.197 30.300 -0.039 0.000 1.098 393 R HN 0.211 nan 8.270 nan 0.000 0.499 394 L N -0.497 120.657 121.223 -0.116 0.000 2.482 394 L HA 0.542 4.882 4.340 -0.000 0.000 0.263 394 L C -0.100 176.661 176.870 -0.182 0.000 0.957 394 L CA -0.304 54.403 54.840 -0.221 0.000 0.836 394 L CB 2.373 44.318 42.059 -0.189 0.000 1.324 394 L HN 0.440 nan 8.230 nan 0.000 0.406 395 S N 1.482 117.030 115.700 -0.253 0.000 2.661 395 S HA 1.062 5.532 4.470 -0.000 0.000 0.285 395 S C -0.787 173.687 174.600 -0.211 0.000 1.138 395 S CA -0.258 57.848 58.200 -0.156 0.000 0.855 395 S CB 2.222 65.366 63.200 -0.094 0.000 1.136 395 S HN 0.982 nan 8.310 nan 0.000 0.484 396 A N -0.023 122.730 122.820 -0.111 0.000 2.583 396 A HA 0.912 5.232 4.320 -0.000 0.000 0.289 396 A C -1.312 176.207 177.584 -0.108 0.000 1.151 396 A CA -0.665 51.278 52.037 -0.157 0.000 0.695 396 A CB 1.604 20.607 19.000 0.005 0.000 1.290 396 A HN 0.988 nan 8.150 nan 0.000 0.419 397 E N -0.678 119.399 120.200 -0.206 0.000 2.366 397 E HA 0.614 4.964 4.350 -0.000 0.000 0.278 397 E C -1.537 174.965 176.600 -0.162 0.000 0.923 397 E CA -0.747 55.599 56.400 -0.091 0.000 0.761 397 E CB 1.892 31.601 29.700 0.015 0.000 1.231 397 E HN 0.635 nan 8.360 nan 0.000 0.443 398 R N 2.199 122.624 120.500 -0.124 0.000 2.518 398 R HA 0.589 4.929 4.340 -0.000 0.000 0.296 398 R C -1.451 174.636 176.300 -0.355 0.000 1.080 398 R CA -0.256 55.687 56.100 -0.262 0.000 0.922 398 R CB 1.282 31.575 30.300 -0.013 0.000 1.184 398 R HN 0.502 nan 8.270 nan 0.000 0.445 399 G N 2.404 110.693 108.800 -0.852 0.000 2.600 399 G HA2 0.648 4.608 3.960 -0.000 0.000 0.303 399 G HA3 0.648 4.608 3.960 -0.000 0.000 0.303 399 G C -1.678 173.092 174.900 -0.217 0.000 1.253 399 G CA -0.781 44.058 45.100 -0.434 0.000 0.974 399 G HN 0.476 nan 8.290 nan 0.000 0.483 400 F N 0.914 120.791 119.950 -0.121 0.000 2.745 400 F HA 0.521 5.048 4.527 -0.000 0.000 0.343 400 F C -1.555 174.161 175.800 -0.141 0.000 1.196 400 F CA -1.141 56.850 58.000 -0.015 0.000 1.021 400 F CB 1.282 40.274 39.000 -0.013 0.000 1.297 400 F HN 0.278 nan 8.300 nan 0.000 0.486 401 F N 5.479 125.757 119.950 0.548 0.000 2.408 401 F HA 0.406 4.933 4.527 -0.000 0.000 0.344 401 F C -0.358 175.628 175.800 0.311 0.000 1.112 401 F CA -0.519 57.620 58.000 0.231 0.000 1.096 401 F CB 0.701 39.924 39.000 0.373 0.000 1.129 401 F HN 0.279 nan 8.300 nan 0.000 0.486 402 Y N 0.882 121.304 120.300 0.205 0.000 2.295 402 Y HA 0.373 4.923 4.550 -0.000 0.000 0.331 402 Y C 0.578 176.590 175.900 0.187 0.000 1.311 402 Y CA -1.746 56.420 58.100 0.110 0.000 1.430 402 Y CB 0.226 38.655 38.460 -0.053 0.000 1.339 402 Y HN 0.376 nan 8.280 nan 0.000 0.552 403 R N 1.793 122.488 120.500 0.325 0.000 3.752 403 R HA -0.209 4.131 4.340 -0.000 0.000 0.227 403 R C -0.250 176.166 176.300 0.194 0.000 0.592 403 R CA 0.713 56.941 56.100 0.213 0.000 0.981 403 R CB -1.746 28.635 30.300 0.134 0.000 0.973 403 R HN 0.708 nan 8.270 nan 0.000 0.330 404 N N -0.728 118.080 118.700 0.179 0.000 2.724 404 N HA -0.233 4.506 4.740 -0.000 0.000 0.293 404 N C 0.092 175.701 175.510 0.165 0.000 1.090 404 N CA 1.062 54.196 53.050 0.140 0.000 0.793 404 N CB -0.739 37.798 38.487 0.082 0.000 0.958 404 N HN 0.767 nan 8.380 nan 0.000 0.575 405 G N -0.343 108.607 108.800 0.250 0.000 2.601 405 G HA2 0.820 4.780 3.960 -0.000 0.000 0.317 405 G HA3 0.820 4.780 3.960 -0.000 0.000 0.317 405 G C -0.590 174.494 174.900 0.306 0.000 1.246 405 G CA -1.099 44.181 45.100 0.299 0.000 1.012 405 G HN 0.412 nan 8.290 nan 0.000 0.494 406 I N -0.000 120.773 120.570 0.338 0.000 2.478 406 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 406 I C -1.380 174.950 176.117 0.356 0.000 1.042 406 I CA -0.748 60.685 61.300 0.222 0.000 1.067 406 I CB 2.366 40.449 38.000 0.139 0.000 1.233 406 I HN 0.410 nan 8.210 nan 0.000 0.431 407 Y N 6.681 126.909 120.300 -0.120 0.000 2.616 407 Y HA 0.155 4.705 4.550 -0.000 0.000 0.350 407 Y C 1.002 176.948 175.900 0.076 0.000 1.119 407 Y CA -0.236 57.841 58.100 -0.039 0.000 1.467 407 Y CB 0.178 38.397 38.460 -0.403 0.000 1.287 407 Y HN 0.609 nan 8.280 nan 0.000 0.504 408 S N 7.845 123.787 115.700 0.404 0.000 2.952 408 S HA -0.069 4.401 4.470 -0.000 0.000 0.351 408 S C -2.431 172.383 174.600 0.358 0.000 1.211 408 S CA -0.895 57.480 58.200 0.291 0.000 1.002 408 S CB 0.054 63.379 63.200 0.207 0.000 0.702 408 S HN 0.516 nan 8.310 nan 0.000 0.495 409 P HA 0.102 nan 4.420 nan 0.000 0.260 409 P C -0.401 177.085 177.300 0.311 0.000 1.185 409 P CA 0.587 63.818 63.100 0.217 0.000 0.763 409 P CB 0.140 31.922 31.700 0.138 0.000 0.776 410 H N 1.489 120.615 119.070 0.093 0.000 2.942 410 H HA 0.668 5.224 4.556 -0.000 0.000 0.316 410 H C -1.569 173.865 175.328 0.178 0.000 1.323 410 H CA -1.062 55.050 56.048 0.108 0.000 1.144 410 H CB 0.954 30.732 29.762 0.025 0.000 1.866 410 H HN 0.535 nan 8.280 nan 0.000 0.545 411 W N 0.960 122.220 121.300 -0.066 0.000 3.042 411 W HA 0.485 5.145 4.660 -0.000 0.000 0.337 411 W C -1.594 174.874 176.519 -0.085 0.000 1.086 411 W CA -0.869 56.380 57.345 -0.160 0.000 1.236 411 W CB 0.854 30.239 29.460 -0.124 0.000 1.381 411 W HN 0.368 nan 8.180 nan 0.000 0.472 412 N N 2.870 121.568 118.700 -0.003 0.000 2.454 412 N HA 0.000 4.740 4.740 -0.000 0.000 0.260 412 N C 0.882 176.315 175.510 -0.129 0.000 1.218 412 N CA 0.310 53.292 53.050 -0.114 0.000 0.904 412 N CB 2.052 40.481 38.487 -0.097 0.000 1.065 412 N HN 0.532 nan 8.380 nan 0.000 0.462 413 V N 3.191 122.858 119.914 -0.412 0.000 2.283 413 V HA -0.141 3.979 4.120 -0.000 0.000 0.239 413 V C 1.465 177.367 176.094 -0.319 0.000 1.035 413 V CA 1.595 63.653 62.300 -0.403 0.000 1.018 413 V CB -0.390 30.882 31.823 -0.917 0.000 0.658 413 V HN 0.808 nan 8.190 nan 0.000 0.459 414 N N 0.212 118.623 118.700 -0.481 0.000 2.275 414 N HA 0.543 5.283 4.740 -0.000 0.000 0.236 414 N C -0.204 175.148 175.510 -0.263 0.000 1.154 414 N CA 0.451 53.317 53.050 -0.306 0.000 0.866 414 N CB 0.877 39.200 38.487 -0.272 0.000 1.093 414 N HN 0.477 nan 8.380 nan 0.000 0.515 415 A N 0.221 122.872 122.820 -0.282 0.000 2.601 415 A HA 0.381 4.701 4.320 -0.000 0.000 0.291 415 A C -1.645 175.772 177.584 -0.278 0.000 1.075 415 A CA -0.767 51.097 52.037 -0.289 0.000 0.671 415 A CB 0.893 19.752 19.000 -0.235 0.000 1.277 415 A HN 0.273 nan 8.150 nan 0.000 0.417 416 H N 0.323 119.302 119.070 -0.151 0.000 2.511 416 H HA 0.605 5.161 4.556 -0.000 0.000 0.346 416 H C -0.364 174.849 175.328 -0.193 0.000 1.128 416 H CA 0.243 56.199 56.048 -0.154 0.000 1.342 416 H CB 1.824 31.507 29.762 -0.132 0.000 1.470 416 H HN 0.502 nan 8.280 nan 0.000 0.546 417 S N 2.389 118.050 115.700 -0.066 0.000 2.733 417 S HA 0.311 4.781 4.470 -0.000 0.000 0.307 417 S C -0.792 173.657 174.600 -0.252 0.000 1.127 417 S CA -0.704 57.396 58.200 -0.167 0.000 1.097 417 S CB -0.056 63.038 63.200 -0.176 0.000 1.003 417 S HN 0.312 nan 8.310 nan 0.000 0.477 418 V N 6.242 126.021 119.914 -0.226 0.000 2.383 418 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 418 V C -0.069 175.813 176.094 -0.354 0.000 1.036 418 V CA -0.435 61.673 62.300 -0.320 0.000 0.889 418 V CB 1.391 33.066 31.823 -0.246 0.000 0.985 418 V HN 0.699 nan 8.190 nan 0.000 0.459 419 V N 5.250 124.820 119.914 -0.574 0.000 2.581 419 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 419 V C -0.936 175.035 176.094 -0.205 0.000 1.041 419 V CA -0.904 61.101 62.300 -0.492 0.000 0.907 419 V CB 1.787 33.023 31.823 -0.979 0.000 0.994 419 V HN 0.761 nan 8.190 nan 0.000 0.442 420 Y N 3.006 123.258 120.300 -0.081 0.000 2.363 420 Y HA 0.562 5.112 4.550 -0.000 0.000 0.325 420 Y C -0.249 175.716 175.900 0.109 0.000 0.984 420 Y CA -0.851 57.275 58.100 0.043 0.000 1.248 420 Y CB 1.602 40.123 38.460 0.101 0.000 1.116 420 Y HN 0.422 nan 8.280 nan 0.000 0.470 421 V N 8.856 128.556 119.914 -0.356 0.000 2.400 421 V HA -0.091 4.029 4.120 -0.000 0.000 0.263 421 V C 1.500 177.309 176.094 -0.474 0.000 1.026 421 V CA 0.850 62.997 62.300 -0.255 0.000 1.077 421 V CB -0.571 31.274 31.823 0.037 0.000 1.054 421 V HN 0.911 nan 8.190 nan 0.000 0.477 422 I N 3.375 123.800 120.570 -0.241 0.000 2.394 422 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 422 I C 1.266 177.363 176.117 -0.034 0.000 1.136 422 I CA 1.094 62.364 61.300 -0.050 0.000 1.425 422 I CB -0.075 37.926 38.000 0.002 0.000 1.079 422 I HN 0.552 nan 8.210 nan 0.000 0.425 423 R N -0.554 119.913 120.500 -0.056 0.000 2.858 423 R HA 0.428 4.768 4.340 -0.000 0.000 0.252 423 R C -0.943 175.418 176.300 0.101 0.000 1.063 423 R CA 0.147 56.254 56.100 0.012 0.000 0.955 423 R CB 1.528 31.814 30.300 -0.023 0.000 1.259 423 R HN 0.258 nan 8.270 nan 0.000 0.477 424 G N 2.257 111.149 108.800 0.154 0.000 2.707 424 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 424 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 424 G C -1.206 173.860 174.900 0.277 0.000 1.315 424 G CA -0.723 44.517 45.100 0.234 0.000 0.832 424 G HN 0.569 nan 8.290 nan 0.000 0.573 425 N N -0.016 118.794 118.700 0.184 0.000 2.447 425 N HA 0.777 5.517 4.740 -0.000 0.000 0.271 425 N C 0.120 175.518 175.510 -0.187 0.000 1.226 425 N CA 0.400 53.472 53.050 0.038 0.000 0.980 425 N CB 1.779 40.267 38.487 0.002 0.000 1.206 425 N HN 1.988 nan 8.380 nan 0.000 0.558 426 A N 0.554 123.141 122.820 -0.388 0.000 2.483 426 A HA 0.174 4.494 4.320 -0.000 0.000 0.315 426 A C -0.710 176.572 177.584 -0.504 0.000 1.027 426 A CA -0.713 50.894 52.037 -0.716 0.000 0.996 426 A CB 0.613 18.441 19.000 -1.953 0.000 1.288 426 A HN 0.637 nan 8.150 nan 0.000 0.371 427 R N 1.856 122.146 120.500 -0.350 0.000 2.389 427 R HA 0.559 4.899 4.340 -0.000 0.000 0.295 427 R C -1.049 175.059 176.300 -0.320 0.000 1.075 427 R CA 0.117 56.055 56.100 -0.271 0.000 1.005 427 R CB 0.590 30.784 30.300 -0.177 0.000 0.987 427 R HN 0.545 nan 8.270 nan 0.000 0.452 428 V N 4.784 124.500 119.914 -0.330 0.000 2.638 428 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 428 V C -0.754 175.189 176.094 -0.251 0.000 1.052 428 V CA -0.826 61.270 62.300 -0.340 0.000 0.885 428 V CB 1.987 33.474 31.823 -0.560 0.000 0.999 428 V HN 0.802 nan 8.190 nan 0.000 0.424 429 Q N 2.759 122.452 119.800 -0.177 0.000 2.337 429 Q HA 0.746 5.086 4.340 -0.000 0.000 0.270 429 Q C -1.501 174.445 176.000 -0.090 0.000 1.043 429 Q CA -0.675 55.056 55.803 -0.120 0.000 0.794 429 Q CB 3.067 31.751 28.738 -0.089 0.000 1.281 429 Q HN 0.571 nan 8.270 nan 0.000 0.446 430 V N 2.867 122.747 119.914 -0.058 0.000 2.487 430 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 430 V C -0.276 175.832 176.094 0.024 0.000 1.028 430 V CA -0.786 61.507 62.300 -0.011 0.000 0.860 430 V CB 1.676 33.506 31.823 0.011 0.000 0.991 430 V HN 0.615 nan 8.190 nan 0.000 0.427 431 V N 2.483 122.416 119.914 0.032 0.000 2.815 431 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 431 V C -0.395 175.693 176.094 -0.010 0.000 1.064 431 V CA -0.669 61.637 62.300 0.010 0.000 0.952 431 V CB 2.007 33.806 31.823 -0.041 0.000 1.020 431 V HN 0.929 nan 8.190 nan 0.000 0.439 432 N N 1.413 120.057 118.700 -0.094 0.000 2.725 432 N HA 0.327 5.066 4.740 -0.000 0.000 0.312 432 N C 0.982 176.315 175.510 -0.296 0.000 1.295 432 N CA -0.204 52.635 53.050 -0.352 0.000 0.914 432 N CB 0.154 38.514 38.487 -0.211 0.000 1.177 432 N HN 0.798 nan 8.380 nan 0.000 0.601 433 E N -0.586 119.419 120.200 -0.324 0.000 2.187 433 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 433 E C -0.290 176.215 176.600 -0.158 0.000 1.004 433 E CA 1.400 57.662 56.400 -0.230 0.000 0.813 433 E CB -0.645 28.943 29.700 -0.187 0.000 0.736 433 E HN 0.541 nan 8.360 nan 0.000 0.468 434 N N 0.731 119.357 118.700 -0.124 0.000 2.378 434 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 434 N C 0.822 176.288 175.510 -0.074 0.000 1.137 434 N CA 0.660 53.658 53.050 -0.085 0.000 0.862 434 N CB 0.820 39.270 38.487 -0.062 0.000 1.116 434 N HN 0.442 nan 8.380 nan 0.000 0.499 435 G N 0.745 109.491 108.800 -0.090 0.000 2.216 435 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.269 435 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.269 435 G C -0.101 174.768 174.900 -0.051 0.000 0.981 435 G CA 0.493 45.551 45.100 -0.070 0.000 0.658 435 G HN 0.344 nan 8.290 nan 0.000 0.539 436 D N 0.738 121.110 120.400 -0.047 0.000 2.350 436 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 436 D C 0.730 177.017 176.300 -0.021 0.000 1.119 436 D CA 0.647 54.629 54.000 -0.030 0.000 0.886 436 D CB 1.268 42.054 40.800 -0.023 0.000 1.195 436 D HN 0.482 nan 8.370 nan 0.000 0.437 437 A N 3.369 126.178 122.820 -0.019 0.000 2.981 437 A HA 0.053 4.373 4.320 -0.000 0.000 0.280 437 A C 1.595 179.176 177.584 -0.005 0.000 1.743 437 A CA -0.307 51.720 52.037 -0.016 0.000 1.430 437 A CB -0.968 18.014 19.000 -0.030 0.000 1.085 437 A HN 0.766 nan 8.150 nan 0.000 0.597 438 I N 0.840 121.422 120.570 0.020 0.000 2.576 438 I HA -0.155 4.015 4.170 -0.000 0.000 0.263 438 I C 0.049 176.171 176.117 0.008 0.000 1.183 438 I CA 1.242 62.560 61.300 0.031 0.000 1.432 438 I CB 0.056 38.106 38.000 0.084 0.000 1.100 438 I HN 0.522 nan 8.210 nan 0.000 0.452 439 L N 0.447 121.662 121.223 -0.013 0.000 2.614 439 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 439 L C -1.747 175.076 176.870 -0.078 0.000 0.940 439 L CA -0.377 54.437 54.840 -0.044 0.000 0.903 439 L CB 1.591 43.621 42.059 -0.048 0.000 1.306 439 L HN -0.046 nan 8.230 nan 0.000 0.410 440 D N 3.732 124.081 120.400 -0.085 0.000 2.586 440 D HA 0.320 4.960 4.640 -0.000 0.000 0.254 440 D C -1.013 175.222 176.300 -0.109 0.000 1.248 440 D CA 0.074 54.014 54.000 -0.100 0.000 0.843 440 D CB 0.709 41.466 40.800 -0.070 0.000 1.332 440 D HN 0.756 nan 8.370 nan 0.000 0.523 441 Q N -0.014 119.694 119.800 -0.153 0.000 2.882 441 Q HA 0.493 4.833 4.340 -0.000 0.000 0.315 441 Q C -1.002 174.884 176.000 -0.190 0.000 1.004 441 Q CA -0.965 54.752 55.803 -0.142 0.000 0.777 441 Q CB 1.594 30.261 28.738 -0.119 0.000 1.506 441 Q HN 0.064 nan 8.270 nan 0.000 0.489 442 E N 1.689 121.796 120.200 -0.155 0.000 2.063 442 E HA 0.296 4.646 4.350 -0.000 0.000 0.265 442 E C -0.417 176.087 176.600 -0.160 0.000 0.919 442 E CA -0.662 55.634 56.400 -0.173 0.000 0.756 442 E CB 1.421 31.051 29.700 -0.116 0.000 1.120 442 E HN 0.507 nan 8.360 nan 0.000 0.414 443 V N 1.810 121.583 119.914 -0.236 0.000 2.740 443 V HA 0.249 4.369 4.120 -0.000 0.000 0.303 443 V C -0.158 175.931 176.094 -0.010 0.000 1.054 443 V CA -0.267 61.947 62.300 -0.143 0.000 1.106 443 V CB 1.214 32.888 31.823 -0.249 0.000 0.957 443 V HN 0.704 nan 8.190 nan 0.000 0.486 444 Q N 1.781 121.617 119.800 0.060 0.000 2.416 444 Q HA 0.381 4.721 4.340 -0.000 0.000 0.279 444 Q C -0.412 175.650 176.000 0.103 0.000 1.101 444 Q CA -0.878 54.978 55.803 0.089 0.000 0.830 444 Q CB 1.899 30.673 28.738 0.061 0.000 1.402 444 Q HN 0.953 nan 8.270 nan 0.000 0.445 445 Q N 0.119 119.973 119.800 0.089 0.000 2.283 445 Q HA 0.125 4.465 4.340 -0.000 0.000 0.301 445 Q C 0.422 176.434 176.000 0.021 0.000 1.063 445 Q CA 1.520 57.344 55.803 0.035 0.000 0.952 445 Q CB -0.105 28.666 28.738 0.056 0.000 1.166 445 Q HN 0.849 nan 8.270 nan 0.000 0.381 446 G N 2.440 111.184 108.800 -0.092 0.000 2.241 446 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 446 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 446 G C -0.032 174.997 174.900 0.214 0.000 0.998 446 G CA 0.319 45.467 45.100 0.080 0.000 0.621 446 G HN 0.647 nan 8.290 nan 0.000 0.519 447 Q N -0.110 119.762 119.800 0.120 0.000 2.317 447 Q HA 0.707 5.047 4.340 -0.000 0.000 0.229 447 Q C -0.436 175.721 176.000 0.263 0.000 0.984 447 Q CA -0.409 55.562 55.803 0.280 0.000 0.911 447 Q CB 1.718 30.587 28.738 0.217 0.000 1.217 447 Q HN 0.264 nan 8.270 nan 0.000 0.501 448 L N 2.898 124.305 121.223 0.307 0.000 2.409 448 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 448 L C -1.644 175.293 176.870 0.112 0.000 0.980 448 L CA -0.467 54.398 54.840 0.042 0.000 0.826 448 L CB 1.193 42.922 42.059 -0.550 0.000 1.268 448 L HN 0.741 nan 8.230 nan 0.000 0.407 449 F N 4.145 124.033 119.950 -0.104 0.000 2.629 449 F HA 0.786 5.313 4.527 -0.000 0.000 0.316 449 F C -1.448 174.254 175.800 -0.164 0.000 1.081 449 F CA -1.124 56.815 58.000 -0.100 0.000 0.954 449 F CB 1.523 40.495 39.000 -0.047 0.000 1.337 449 F HN 0.251 nan 8.300 nan 0.000 0.474 450 I N 2.386 122.941 120.570 -0.024 0.000 2.498 450 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 450 I C -1.228 174.831 176.117 -0.097 0.000 1.032 450 I CA -1.219 59.957 61.300 -0.206 0.000 1.073 450 I CB 2.281 40.132 38.000 -0.249 0.000 1.251 450 I HN 0.501 nan 8.210 nan 0.000 0.426 451 V N 7.900 127.708 119.914 -0.177 0.000 2.277 451 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 451 V C -2.240 173.769 176.094 -0.142 0.000 1.036 451 V CA -1.801 60.422 62.300 -0.128 0.000 0.821 451 V CB 0.754 32.502 31.823 -0.125 0.000 1.052 451 V HN 0.537 nan 8.190 nan 0.000 0.462 452 P HA 0.010 nan 4.420 nan 0.000 0.267 452 P C -0.034 177.272 177.300 0.011 0.000 1.200 452 P CA 0.002 63.004 63.100 -0.163 0.000 0.772 452 P CB 0.448 31.681 31.700 -0.780 0.000 0.855 453 Q N 3.026 122.885 119.800 0.099 0.000 2.333 453 Q HA -0.142 4.198 4.340 -0.000 0.000 0.299 453 Q C 0.441 176.532 176.000 0.152 0.000 1.067 453 Q CA 0.806 56.572 55.803 -0.062 0.000 0.943 453 Q CB -0.441 28.087 28.738 -0.350 0.000 1.233 453 Q HN 0.484 nan 8.270 nan 0.000 0.401 454 N N 0.446 119.230 118.700 0.140 0.000 2.946 454 N HA -0.252 4.488 4.740 -0.000 0.000 0.228 454 N C -0.701 174.865 175.510 0.094 0.000 0.873 454 N CA 0.785 53.934 53.050 0.166 0.000 1.029 454 N CB -0.948 37.545 38.487 0.010 0.000 1.047 454 N HN 0.685 nan 8.380 nan 0.000 0.612 455 H N 0.301 119.360 119.070 -0.017 0.000 2.690 455 H HA 0.269 4.825 4.556 -0.000 0.000 0.365 455 H C 1.067 176.370 175.328 -0.042 0.000 1.142 455 H CA 0.471 56.489 56.048 -0.050 0.000 1.417 455 H CB 0.660 30.399 29.762 -0.038 0.000 1.446 455 H HN 0.190 nan 8.280 nan 0.000 0.599 456 G N 0.691 109.507 108.800 0.027 0.000 2.372 456 G HA2 0.369 4.329 3.960 -0.000 0.000 0.283 456 G HA3 0.369 4.329 3.960 -0.000 0.000 0.283 456 G C -0.853 174.007 174.900 -0.066 0.000 1.177 456 G CA -0.340 44.755 45.100 -0.008 0.000 0.842 456 G HN 0.419 nan 8.290 nan 0.000 0.503 457 V N 4.209 124.009 119.914 -0.191 0.000 2.569 457 V HA 0.627 4.747 4.120 -0.000 0.000 0.301 457 V C -0.936 175.038 176.094 -0.200 0.000 1.044 457 V CA -0.847 61.310 62.300 -0.238 0.000 0.874 457 V CB 1.345 32.965 31.823 -0.338 0.000 1.002 457 V HN 0.723 nan 8.190 nan 0.000 0.424 458 I N 5.684 126.189 120.570 -0.108 0.000 2.607 458 I HA 0.682 4.852 4.170 -0.000 0.000 0.305 458 I C -0.399 175.652 176.117 -0.109 0.000 0.995 458 I CA 0.231 61.498 61.300 -0.055 0.000 1.148 458 I CB 1.983 39.960 38.000 -0.038 0.000 1.323 458 I HN 0.783 nan 8.210 nan 0.000 0.461 459 Q N 5.613 125.353 119.800 -0.101 0.000 2.313 459 Q HA 0.367 4.707 4.340 -0.000 0.000 0.260 459 Q C -1.679 174.201 176.000 -0.201 0.000 0.972 459 Q CA -0.692 54.990 55.803 -0.202 0.000 0.886 459 Q CB 2.173 30.765 28.738 -0.243 0.000 1.373 459 Q HN 0.604 nan 8.270 nan 0.000 0.416 460 Q N 1.624 121.285 119.800 -0.231 0.000 2.321 460 Q HA 0.748 5.088 4.340 -0.000 0.000 0.270 460 Q C -1.270 174.614 176.000 -0.194 0.000 1.032 460 Q CA -0.418 55.297 55.803 -0.147 0.000 0.784 460 Q CB 1.828 30.520 28.738 -0.076 0.000 1.264 460 Q HN 0.777 nan 8.270 nan 0.000 0.448 461 A N 2.710 125.485 122.820 -0.076 0.000 2.406 461 A HA 0.561 4.881 4.320 -0.000 0.000 0.243 461 A C 0.612 178.208 177.584 0.020 0.000 1.082 461 A CA 0.462 52.499 52.037 -0.000 0.000 0.786 461 A CB 0.175 19.345 19.000 0.285 0.000 1.029 461 A HN 0.931 nan 8.150 nan 0.000 0.495 462 G N -0.421 108.408 108.800 0.049 0.000 2.624 462 G HA2 0.209 4.168 3.960 -0.000 0.000 0.217 462 G HA3 0.209 4.168 3.960 -0.000 0.000 0.217 462 G C 0.640 175.603 174.900 0.105 0.000 1.506 462 G CA 0.135 45.267 45.100 0.054 0.000 1.072 462 G HN 0.719 nan 8.290 nan 0.000 0.568 463 N N -0.879 117.882 118.700 0.101 0.000 2.402 463 N HA -0.036 4.704 4.740 -0.000 0.000 0.174 463 N C 2.030 177.628 175.510 0.148 0.000 1.027 463 N CA 0.482 53.597 53.050 0.108 0.000 0.891 463 N CB 0.190 38.724 38.487 0.079 0.000 1.016 463 N HN 0.212 nan 8.380 nan 0.000 0.439 464 Q N 0.498 120.397 119.800 0.165 0.000 2.444 464 Q HA 0.256 4.596 4.340 -0.000 0.000 0.206 464 Q C 0.873 177.064 176.000 0.317 0.000 0.948 464 Q CA 0.093 56.019 55.803 0.204 0.000 0.946 464 Q CB -0.015 28.825 28.738 0.169 0.000 1.027 464 Q HN 0.396 nan 8.270 nan 0.000 0.513 465 G N 0.176 109.186 108.800 0.349 0.000 2.627 465 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 465 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 465 G C -1.310 173.935 174.900 0.575 0.000 1.331 465 G CA -0.474 44.942 45.100 0.527 0.000 0.891 465 G HN 0.153 nan 8.290 nan 0.000 0.539 466 F N 1.428 121.661 119.950 0.471 0.000 2.617 466 F HA 0.664 5.191 4.527 -0.000 0.000 0.325 466 F C -0.530 175.474 175.800 0.340 0.000 1.179 466 F CA -1.009 57.202 58.000 0.350 0.000 0.965 466 F CB 1.847 41.050 39.000 0.338 0.000 1.232 466 F HN 0.572 nan 8.300 nan 0.000 0.461 467 E N 5.795 125.906 120.200 -0.148 0.000 2.187 467 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 467 E C -1.667 174.691 176.600 -0.403 0.000 0.896 467 E CA -0.727 55.443 56.400 -0.383 0.000 0.766 467 E CB 2.482 31.857 29.700 -0.542 0.000 1.142 467 E HN 0.555 nan 8.360 nan 0.000 0.408 468 Y N 0.818 120.861 120.300 -0.428 0.000 2.670 468 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 468 Y C -1.931 173.860 175.900 -0.182 0.000 1.185 468 Y CA -1.603 56.275 58.100 -0.371 0.000 1.053 468 Y CB 1.074 39.189 38.460 -0.575 0.000 1.298 468 Y HN 0.423 nan 8.280 nan 0.000 0.459 469 F N 1.834 121.680 119.950 -0.174 0.000 2.529 469 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 469 F C -1.272 174.544 175.800 0.027 0.000 1.118 469 F CA -1.104 56.726 58.000 -0.283 0.000 0.915 469 F CB 1.718 40.382 39.000 -0.561 0.000 1.161 469 F HN 0.948 nan 8.300 nan 0.000 0.445 470 A N 5.809 128.128 122.820 -0.836 0.000 2.331 470 A HA 0.672 4.992 4.320 -0.000 0.000 0.320 470 A C -2.057 174.989 177.584 -0.897 0.000 1.138 470 A CA -0.499 51.177 52.037 -0.601 0.000 0.790 470 A CB 0.588 19.478 19.000 -0.183 0.000 1.206 470 A HN 0.764 nan 8.150 nan 0.000 0.470 471 F N 2.486 122.051 119.950 -0.641 0.000 2.375 471 F HA 0.529 5.056 4.527 -0.000 0.000 0.361 471 F C -0.057 175.579 175.800 -0.274 0.000 1.117 471 F CA -0.356 57.410 58.000 -0.389 0.000 1.037 471 F CB 1.154 40.056 39.000 -0.164 0.000 1.192 471 F HN 0.483 nan 8.300 nan 0.000 0.452 472 K N 3.435 123.456 120.400 -0.632 0.000 2.235 472 K HA 0.229 4.549 4.320 -0.000 0.000 0.266 472 K C 0.465 176.676 176.600 -0.648 0.000 0.980 472 K CA -0.473 55.520 56.287 -0.489 0.000 0.849 472 K CB 1.498 33.817 32.500 -0.303 0.000 1.098 472 K HN 0.657 nan 8.250 nan 0.000 0.445 473 T N 0.022 114.288 114.554 -0.479 0.000 3.722 473 T HA 0.089 4.439 4.350 -0.000 0.000 0.247 473 T C 0.145 174.637 174.700 -0.346 0.000 1.004 473 T CA 0.059 61.851 62.100 -0.513 0.000 0.947 473 T CB -0.232 68.476 68.868 -0.266 0.000 1.114 473 T HN 0.375 nan 8.240 nan 0.000 0.633 474 E N -0.219 119.802 120.200 -0.298 0.000 2.429 474 E HA 0.279 4.629 4.350 -0.000 0.000 0.280 474 E C 0.084 176.602 176.600 -0.135 0.000 1.068 474 E CA -0.669 55.630 56.400 -0.168 0.000 0.837 474 E CB 2.039 31.658 29.700 -0.134 0.000 1.357 474 E HN 0.390 nan 8.360 nan 0.000 0.455 475 E N 0.624 120.783 120.200 -0.069 0.000 3.744 475 E HA -0.022 4.328 4.350 -0.000 0.000 0.519 475 E C 0.005 176.596 176.600 -0.015 0.000 0.605 475 E CA 0.197 56.571 56.400 -0.043 0.000 3.302 475 E CB -0.007 29.683 29.700 -0.016 0.000 1.647 475 E HN 0.255 nan 8.360 nan 0.000 0.425 476 N N 1.171 119.894 118.700 0.037 0.000 2.543 476 N HA 0.089 4.829 4.740 -0.000 0.000 0.289 476 N C -0.964 174.647 175.510 0.169 0.000 1.223 476 N CA 0.183 53.296 53.050 0.105 0.000 1.080 476 N CB 0.253 38.834 38.487 0.157 0.000 1.450 476 N HN 0.279 nan 8.380 nan 0.000 0.501 477 A N 2.285 125.152 122.820 0.077 0.000 2.440 477 A HA 0.532 4.852 4.320 -0.000 0.000 0.251 477 A C -0.025 177.649 177.584 0.150 0.000 1.089 477 A CA -0.288 51.768 52.037 0.031 0.000 0.779 477 A CB -0.096 18.850 19.000 -0.090 0.000 1.022 477 A HN 0.575 nan 8.150 nan 0.000 0.492 478 F N 0.794 120.708 119.950 -0.059 0.000 2.664 478 F HA 0.819 5.346 4.527 -0.000 0.000 0.317 478 F C -0.671 175.074 175.800 -0.092 0.000 1.108 478 F CA -1.441 56.521 58.000 -0.063 0.000 0.957 478 F CB 1.306 40.270 39.000 -0.061 0.000 1.365 478 F HN 0.656 nan 8.300 nan 0.000 0.475 479 I N -0.012 120.596 120.570 0.062 0.000 2.846 479 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 479 I C -1.748 174.272 176.117 -0.162 0.000 1.053 479 I CA -0.840 60.395 61.300 -0.109 0.000 1.050 479 I CB 2.337 40.374 38.000 0.062 0.000 1.239 479 I HN 0.872 nan 8.210 nan 0.000 0.439 480 N N 2.215 120.580 118.700 -0.557 0.000 2.442 480 N HA 0.291 5.031 4.740 -0.000 0.000 0.274 480 N C -0.875 174.321 175.510 -0.523 0.000 1.002 480 N CA -0.394 52.233 53.050 -0.705 0.000 0.910 480 N CB 1.536 39.129 38.487 -1.491 0.000 1.244 480 N HN 0.855 nan 8.380 nan 0.000 0.492 481 T N 2.396 116.876 114.554 -0.124 0.000 2.909 481 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 481 T C 0.312 175.132 174.700 0.199 0.000 1.005 481 T CA -0.499 61.657 62.100 0.094 0.000 1.084 481 T CB 0.528 69.455 68.868 0.098 0.000 0.975 481 T HN 0.424 nan 8.240 nan 0.000 0.509 482 L N 2.234 123.630 121.223 0.290 0.000 3.209 482 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 482 L C 0.126 177.140 176.870 0.240 0.000 1.301 482 L CA -0.733 54.331 54.840 0.373 0.000 1.004 482 L CB -0.196 42.145 42.059 0.469 0.000 1.402 482 L HN 0.690 nan 8.230 nan 0.000 0.577 483 A N -0.766 122.153 122.820 0.164 0.000 2.599 483 A HA 0.784 5.104 4.320 -0.000 0.000 0.300 483 A C 0.000 177.627 177.584 0.072 0.000 1.151 483 A CA 0.204 52.301 52.037 0.100 0.000 0.883 483 A CB -0.052 19.009 19.000 0.101 0.000 1.480 483 A HN 0.919 nan 8.150 nan 0.000 0.401 484 G N 0.363 109.183 108.800 0.033 0.000 2.345 484 G HA2 0.303 4.263 3.960 -0.000 0.000 0.285 484 G HA3 0.303 4.263 3.960 -0.000 0.000 0.285 484 G C 0.232 175.123 174.900 -0.015 0.000 1.297 484 G CA -0.122 44.988 45.100 0.016 0.000 0.875 484 G HN 0.624 nan 8.290 nan 0.000 0.506 485 R N -0.809 119.685 120.500 -0.010 0.000 2.237 485 R HA 0.087 4.427 4.340 -0.000 0.000 0.219 485 R C 1.019 177.306 176.300 -0.020 0.000 1.080 485 R CA 1.737 57.826 56.100 -0.017 0.000 0.995 485 R CB -0.121 30.177 30.300 -0.004 0.000 0.875 485 R HN 0.421 nan 8.270 nan 0.000 0.462 486 T N -0.670 113.879 114.554 -0.007 0.000 3.393 486 T HA 0.080 4.430 4.350 -0.000 0.000 0.298 486 T C -0.047 174.668 174.700 0.024 0.000 1.004 486 T CA -0.259 61.841 62.100 -0.000 0.000 0.956 486 T CB 0.753 69.620 68.868 -0.002 0.000 1.182 486 T HN 0.146 nan 8.240 nan 0.000 0.497 487 S N 0.992 116.709 115.700 0.027 0.000 2.593 487 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 487 S C 1.202 175.876 174.600 0.123 0.000 1.334 487 S CA -0.780 57.474 58.200 0.091 0.000 1.015 487 S CB 0.458 63.704 63.200 0.077 0.000 0.912 487 S HN 0.293 nan 8.310 nan 0.000 0.541 488 F N 2.683 122.686 119.950 0.090 0.000 2.095 488 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 488 F C 1.616 177.476 175.800 0.101 0.000 1.104 488 F CA 1.611 59.696 58.000 0.142 0.000 1.232 488 F CB -0.763 38.419 39.000 0.302 0.000 0.987 488 F HN 0.583 nan 8.300 nan 0.000 0.475 489 L N 0.389 121.359 121.223 -0.423 0.000 2.043 489 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 489 L C 2.720 179.384 176.870 -0.343 0.000 1.075 489 L CA 1.977 56.494 54.840 -0.539 0.000 0.752 489 L CB -0.843 41.099 42.059 -0.196 0.000 0.891 489 L HN 0.162 nan 8.230 nan 0.000 0.432 490 R N 0.062 120.420 120.500 -0.237 0.000 2.328 490 R HA -0.092 4.248 4.340 -0.000 0.000 0.207 490 R C 1.939 178.136 176.300 -0.172 0.000 1.056 490 R CA 0.872 56.818 56.100 -0.257 0.000 1.016 490 R CB -0.022 30.127 30.300 -0.252 0.000 0.872 490 R HN 0.384 nan 8.270 nan 0.000 0.471 491 A N -0.021 122.705 122.820 -0.156 0.000 2.095 491 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 491 A C 0.610 178.137 177.584 -0.095 0.000 1.162 491 A CA -0.072 51.917 52.037 -0.081 0.000 0.753 491 A CB 0.256 19.253 19.000 -0.005 0.000 0.840 491 A HN 0.159 nan 8.150 nan 0.000 0.468 492 L N 1.939 123.048 121.223 -0.190 0.000 2.350 492 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 492 L C -2.098 174.726 176.870 -0.077 0.000 1.099 492 L CA -2.091 52.665 54.840 -0.139 0.000 0.808 492 L CB 0.731 42.654 42.059 -0.226 0.000 1.149 492 L HN 0.106 nan 8.230 nan 0.000 0.442 493 P HA -0.001 nan 4.420 nan 0.000 0.271 493 P C -0.268 177.033 177.300 0.002 0.000 1.233 493 P CA -0.305 62.793 63.100 -0.004 0.000 0.789 493 P CB 1.020 32.722 31.700 0.003 0.000 0.951 494 D N 1.216 121.632 120.400 0.027 0.000 2.137 494 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 494 D C 1.793 178.109 176.300 0.028 0.000 0.993 494 D CA 1.640 55.664 54.000 0.040 0.000 0.846 494 D CB -0.548 40.284 40.800 0.054 0.000 0.990 494 D HN 0.541 nan 8.370 nan 0.000 0.448 495 E N 0.195 120.407 120.200 0.020 0.000 2.187 495 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 495 E C 2.127 178.727 176.600 0.000 0.000 1.004 495 E CA 0.604 57.012 56.400 0.013 0.000 0.813 495 E CB -0.143 29.562 29.700 0.008 0.000 0.736 495 E HN 0.075 nan 8.360 nan 0.000 0.468 496 V N 0.963 120.872 119.914 -0.009 0.000 2.515 496 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 496 V C 2.023 178.087 176.094 -0.050 0.000 1.058 496 V CA 1.159 63.440 62.300 -0.031 0.000 1.064 496 V CB -0.140 31.666 31.823 -0.029 0.000 0.675 496 V HN 0.227 nan 8.190 nan 0.000 0.461 497 L N -0.222 120.998 121.223 -0.005 0.000 2.005 497 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 497 L C 2.746 179.677 176.870 0.102 0.000 1.072 497 L CA 1.710 56.594 54.840 0.074 0.000 0.744 497 L CB -0.767 41.356 42.059 0.108 0.000 0.895 497 L HN 0.420 nan 8.230 nan 0.000 0.433 498 A N 0.189 123.054 122.820 0.075 0.000 1.834 498 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 498 A C 1.976 179.572 177.584 0.020 0.000 1.203 498 A CA 2.139 54.219 52.037 0.072 0.000 0.621 498 A CB -0.986 18.042 19.000 0.047 0.000 0.841 498 A HN 0.496 nan 8.150 nan 0.000 0.446 499 N N 0.120 118.810 118.700 -0.016 0.000 2.322 499 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 499 N C 1.658 177.108 175.510 -0.099 0.000 1.012 499 N CA 1.436 54.460 53.050 -0.042 0.000 0.880 499 N CB -0.299 38.165 38.487 -0.039 0.000 0.967 499 N HN 0.559 nan 8.380 nan 0.000 0.439 500 A N -0.726 121.973 122.820 -0.202 0.000 1.984 500 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 500 A C 1.178 178.473 177.584 -0.483 0.000 1.173 500 A CA 0.497 52.288 52.037 -0.411 0.000 0.673 500 A CB -0.157 18.447 19.000 -0.659 0.000 0.830 500 A HN 0.332 nan 8.150 nan 0.000 0.453 501 Y N -0.802 119.507 120.300 0.016 0.000 2.481 501 Y HA 0.246 4.796 4.550 -0.000 0.000 0.247 501 Y C 0.007 175.913 175.900 0.011 0.000 1.151 501 Y CA -0.152 57.958 58.100 0.016 0.000 1.238 501 Y CB 0.246 38.718 38.460 0.019 0.000 1.179 501 Y HN 0.337 nan 8.280 nan 0.000 0.524 502 Q N 1.374 121.234 119.800 0.099 0.000 2.455 502 Q HA -0.189 4.151 4.340 -0.000 0.000 0.343 502 Q C -0.637 175.413 176.000 0.083 0.000 1.458 502 Q CA 0.832 56.674 55.803 0.066 0.000 0.923 502 Q CB -2.039 26.729 28.738 0.049 0.000 1.149 502 Q HN 0.721 nan 8.270 nan 0.000 0.357 503 I N -3.854 116.769 120.570 0.089 0.000 3.191 503 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 503 I C 0.030 176.181 176.117 0.057 0.000 1.193 503 I CA -1.340 60.006 61.300 0.077 0.000 0.968 503 I CB 2.061 40.120 38.000 0.098 0.000 1.262 503 I HN 0.007 nan 8.210 nan 0.000 0.456 504 S N 1.387 117.114 115.700 0.044 0.000 2.566 504 S HA 0.187 4.657 4.470 -0.000 0.000 0.280 504 S C 1.508 176.133 174.600 0.041 0.000 1.343 504 S CA 0.212 58.433 58.200 0.036 0.000 1.036 504 S CB 1.058 64.275 63.200 0.029 0.000 0.866 504 S HN 0.859 nan 8.310 nan 0.000 0.526 505 R N 1.593 122.113 120.500 0.034 0.000 2.152 505 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 505 R C 1.947 178.272 176.300 0.042 0.000 1.117 505 R CA 2.093 58.215 56.100 0.037 0.000 0.981 505 R CB -1.421 28.895 30.300 0.027 0.000 0.870 505 R HN 0.902 nan 8.270 nan 0.000 0.451 506 E N 0.161 120.382 120.200 0.035 0.000 2.016 506 E HA -0.221 4.129 4.350 -0.000 0.000 0.190 506 E C 2.294 178.920 176.600 0.044 0.000 0.985 506 E CA 1.171 57.592 56.400 0.035 0.000 0.802 506 E CB -0.141 29.573 29.700 0.024 0.000 0.762 506 E HN 0.709 nan 8.360 nan 0.000 0.448 507 Q N 0.166 119.989 119.800 0.038 0.000 2.133 507 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 507 Q C 2.235 178.260 176.000 0.041 0.000 0.991 507 Q CA 1.712 57.535 55.803 0.034 0.000 0.867 507 Q CB -0.338 28.417 28.738 0.029 0.000 0.911 507 Q HN 0.450 nan 8.270 nan 0.000 0.417 508 A N 1.334 124.188 122.820 0.057 0.000 1.873 508 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 508 A C 1.992 179.620 177.584 0.074 0.000 1.193 508 A CA 1.897 53.973 52.037 0.066 0.000 0.629 508 A CB -0.596 18.451 19.000 0.079 0.000 0.826 508 A HN 0.299 nan 8.150 nan 0.000 0.447 509 R N -0.680 119.889 120.500 0.116 0.000 2.113 509 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 509 R C 2.535 178.955 176.300 0.201 0.000 1.142 509 R CA 1.948 58.182 56.100 0.223 0.000 0.953 509 R CB -0.527 29.867 30.300 0.156 0.000 0.860 509 R HN 0.713 nan 8.270 nan 0.000 0.438 510 Q N 0.565 120.429 119.800 0.106 0.000 2.045 510 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 510 Q C 2.287 178.309 176.000 0.038 0.000 0.991 510 Q CA 1.676 57.522 55.803 0.072 0.000 0.851 510 Q CB -0.255 28.506 28.738 0.039 0.000 0.911 510 Q HN 0.355 nan 8.270 nan 0.000 0.418 511 L N 0.431 121.656 121.223 0.003 0.000 2.043 511 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 511 L C 2.394 179.219 176.870 -0.075 0.000 1.075 511 L CA 1.453 56.267 54.840 -0.043 0.000 0.752 511 L CB -0.360 41.655 42.059 -0.072 0.000 0.891 511 L HN 0.202 nan 8.230 nan 0.000 0.432 512 K N -0.560 119.772 120.400 -0.112 0.000 1.975 512 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 512 K C 1.231 177.598 176.600 -0.388 0.000 1.041 512 K CA 1.456 57.533 56.287 -0.351 0.000 0.942 512 K CB -0.195 31.934 32.500 -0.620 0.000 0.729 512 K HN 0.191 nan 8.250 nan 0.000 0.439 513 Y N 0.536 120.833 120.300 -0.005 0.000 2.718 513 Y HA 0.179 4.729 4.550 -0.000 0.000 0.322 513 Y C -0.034 175.865 175.900 -0.002 0.000 1.122 513 Y CA -0.440 57.658 58.100 -0.003 0.000 1.348 513 Y CB -0.132 38.325 38.460 -0.004 0.000 1.174 513 Y HN -0.025 nan 8.280 nan 0.000 0.523 514 N N 1.736 120.490 118.700 0.090 0.000 3.170 514 N HA 0.248 4.988 4.740 -0.000 0.000 0.305 514 N C -0.349 175.184 175.510 0.037 0.000 1.499 514 N CA -0.149 52.939 53.050 0.062 0.000 1.110 514 N CB 0.145 38.658 38.487 0.043 0.000 1.390 514 N HN 0.119 nan 8.380 nan 0.000 0.508 515 R N -0.486 120.038 120.500 0.041 0.000 2.752 515 R HA 0.199 4.539 4.340 -0.000 0.000 0.277 515 R C -0.301 176.013 176.300 0.023 0.000 1.024 515 R CA -0.403 55.712 56.100 0.025 0.000 0.866 515 R CB 0.944 31.252 30.300 0.015 0.000 1.278 515 R HN 0.381 nan 8.270 nan 0.000 0.473 516 Q N 0.290 120.096 119.800 0.011 0.000 3.042 516 Q HA 0.383 4.723 4.340 -0.000 0.000 0.201 516 Q C -0.422 175.575 176.000 -0.006 0.000 1.156 516 Q CA -0.415 55.387 55.803 -0.001 0.000 0.440 516 Q CB 0.030 28.758 28.738 -0.017 0.000 5.406 516 Q HN 0.265 nan 8.270 nan 0.000 0.316 517 E N 1.772 121.958 120.200 -0.022 0.000 2.290 517 E HA 0.122 4.472 4.350 -0.000 0.000 0.277 517 E C -0.943 175.647 176.600 -0.016 0.000 1.035 517 E CA 0.155 56.540 56.400 -0.026 0.000 0.873 517 E CB 0.838 30.508 29.700 -0.050 0.000 1.029 517 E HN 0.496 nan 8.360 nan 0.000 0.419 518 T N 4.849 119.400 114.554 -0.006 0.000 2.906 518 T HA 0.192 4.542 4.350 -0.000 0.000 0.320 518 T C 0.229 174.928 174.700 -0.002 0.000 1.088 518 T CA 0.424 62.532 62.100 0.013 0.000 1.120 518 T CB -0.214 68.664 68.868 0.016 0.000 1.000 518 T HN 0.579 nan 8.240 nan 0.000 0.550 519 I N 1.363 121.948 120.570 0.025 0.000 8.455 519 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 519 I C 0.308 176.391 176.117 -0.057 0.000 1.855 519 I CA 0.415 61.701 61.300 -0.024 0.000 2.041 519 I CB -1.292 36.656 38.000 -0.087 0.000 3.831 519 I HN 1.218 nan 8.210 nan 0.000 0.170 520 A N 4.912 127.747 122.820 0.025 0.000 2.089 520 A HA -0.098 4.222 4.320 -0.000 0.000 0.260 520 A C -0.380 177.207 177.584 0.005 0.000 1.378 520 A CA 0.820 52.850 52.037 -0.012 0.000 0.714 520 A CB -1.403 17.368 19.000 -0.381 0.000 1.180 520 A HN 0.794 nan 8.150 nan 0.000 0.304 521 L N 1.804 123.101 121.223 0.124 0.000 2.331 521 L HA 0.763 5.103 4.340 -0.000 0.000 0.275 521 L C 0.976 177.895 176.870 0.082 0.000 1.022 521 L CA -0.217 54.667 54.840 0.072 0.000 0.812 521 L CB 2.084 44.196 42.059 0.090 0.000 1.257 521 L HN 0.891 nan 8.230 nan 0.000 0.435 522 S N 0.046 115.770 115.700 0.039 0.000 2.585 522 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 522 S C 0.236 174.867 174.600 0.053 0.000 1.241 522 S CA -0.767 57.461 58.200 0.045 0.000 1.041 522 S CB 1.495 64.702 63.200 0.012 0.000 0.987 522 S HN 0.743 nan 8.310 nan 0.000 0.512 523 S N 0.000 115.738 115.700 0.063 0.000 2.498 523 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 523 S CA 0.000 58.231 58.200 0.052 0.000 1.107 523 S CB 0.000 63.233 63.200 0.055 0.000 0.593 523 S HN 0.000 nan 8.310 nan 0.000 0.517