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_F 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 0.027 0.000 1.341 11 Q N 0.271 120.093 119.800 0.036 0.000 2.062 11 Q HA -0.242 4.098 4.340 0.000 0.000 0.216 11 Q C 1.193 177.216 176.000 0.039 0.000 1.052 11 Q CA 2.719 58.545 55.803 0.039 0.000 0.910 11 Q CB -0.417 28.349 28.738 0.047 0.000 1.043 11 Q HN 0.586 nan 8.270 nan 0.000 0.425 12 c N 0.483 119.114 118.600 0.053 0.000 2.693 12 c HA 0.100 4.670 4.570 0.000 0.000 0.286 12 c C 1.117 175.252 174.090 0.075 0.000 1.277 12 c CA -0.435 55.932 56.329 0.063 0.000 1.705 12 c CB -0.493 42.078 42.510 0.103 0.000 1.879 12 c HN 0.392 nan 8.230 nan 0.000 0.607 13 Q N 1.710 121.543 119.800 0.056 0.000 2.283 13 Q HA 0.082 4.422 4.340 0.000 0.000 0.223 13 Q C 0.344 176.372 176.000 0.046 0.000 0.918 13 Q CA 0.162 55.995 55.803 0.049 0.000 0.952 13 Q CB -0.196 28.560 28.738 0.031 0.000 1.030 13 Q HN 0.784 nan 8.270 nan 0.000 0.452 14 L N -2.337 118.917 121.223 0.052 0.000 2.514 14 L HA 0.046 4.386 4.340 0.000 0.000 0.280 14 L C 0.777 177.673 176.870 0.044 0.000 1.223 14 L CA -0.068 54.797 54.840 0.041 0.000 0.864 14 L CB 0.325 42.403 42.059 0.031 0.000 1.118 14 L HN -0.177 nan 8.230 nan 0.000 0.494 15 N N 0.461 119.180 118.700 0.032 0.000 2.245 15 N HA -0.001 4.740 4.740 0.000 0.000 0.185 15 N C -0.194 175.330 175.510 0.024 0.000 1.036 15 N CA 0.959 54.024 53.050 0.026 0.000 0.857 15 N CB 0.206 38.704 38.487 0.017 0.000 1.015 15 N HN 0.753 nan 8.380 nan 0.000 0.436 16 Q N 0.437 120.251 119.800 0.023 0.000 2.337 16 Q HA 0.453 4.793 4.340 0.000 0.000 0.266 16 Q C -0.914 175.101 176.000 0.026 0.000 1.023 16 Q CA -0.367 55.448 55.803 0.020 0.000 0.829 16 Q CB 2.704 31.452 28.738 0.016 0.000 1.306 16 Q HN 0.148 nan 8.270 nan 0.000 0.449 17 L N 1.874 123.110 121.223 0.022 0.000 2.354 17 L HA 0.567 4.907 4.340 0.000 0.000 0.269 17 L C -0.525 176.363 176.870 0.030 0.000 1.005 17 L CA -0.625 54.234 54.840 0.032 0.000 0.819 17 L CB 2.303 44.377 42.059 0.024 0.000 1.311 17 L HN 0.695 nan 8.230 nan 0.000 0.423 18 Q N 2.351 122.186 119.800 0.059 0.000 2.403 18 Q HA 0.629 4.969 4.340 0.000 0.000 0.267 18 Q C -2.004 174.065 176.000 0.115 0.000 0.991 18 Q CA -0.755 55.083 55.803 0.058 0.000 0.906 18 Q CB 2.240 31.011 28.738 0.055 0.000 1.422 18 Q HN 0.705 nan 8.270 nan 0.000 0.400 19 A N 2.995 125.878 122.820 0.106 0.000 2.363 19 A HA 0.766 5.086 4.320 0.000 0.000 0.270 19 A C -0.731 176.981 177.584 0.213 0.000 1.121 19 A CA -0.328 51.823 52.037 0.190 0.000 0.800 19 A CB 0.377 19.473 19.000 0.160 0.000 1.052 19 A HN 0.785 nan 8.150 nan 0.000 0.493 20 R N 1.153 121.844 120.500 0.318 0.000 2.831 20 R HA 0.574 4.914 4.340 0.000 0.000 0.266 20 R C -0.731 175.922 176.300 0.590 0.000 1.051 20 R CA -0.929 55.390 56.100 0.364 0.000 0.943 20 R CB 0.766 31.263 30.300 0.329 0.000 1.228 20 R HN 0.666 nan 8.270 nan 0.000 0.467 21 E N 0.880 121.328 120.200 0.414 0.000 2.359 21 E HA 0.316 4.666 4.350 0.000 0.000 0.255 21 E C -2.220 174.369 176.600 -0.019 0.000 1.191 21 E CA -1.901 54.694 56.400 0.324 0.000 0.952 21 E CB 0.096 29.866 29.700 0.117 0.000 1.152 21 E HN 0.254 nan 8.360 nan 0.000 0.496 22 P HA 0.021 nan 4.420 nan 0.000 0.269 22 P C -0.080 176.941 177.300 -0.465 0.000 1.209 22 P CA 0.204 62.569 63.100 -1.224 0.000 0.776 22 P CB 0.451 31.515 31.700 -1.059 0.000 0.876 23 D N 0.594 120.796 120.400 -0.330 0.000 2.349 23 D HA 0.044 4.684 4.640 0.000 0.000 0.215 23 D C 0.463 176.680 176.300 -0.137 0.000 1.016 23 D CA 0.921 54.832 54.000 -0.149 0.000 0.870 23 D CB 0.334 41.084 40.800 -0.084 0.000 0.917 23 D HN 0.370 nan 8.370 nan 0.000 0.524 24 N N 0.456 119.053 118.700 -0.172 0.000 3.492 24 N HA 0.521 5.261 4.740 0.000 0.000 0.352 24 N C -0.323 175.104 175.510 -0.139 0.000 1.517 24 N CA -0.419 52.552 53.050 -0.131 0.000 0.629 24 N CB 1.799 40.220 38.487 -0.110 0.000 2.162 24 N HN -0.105 nan 8.380 nan 0.000 0.598 25 R N 0.060 120.487 120.500 -0.122 0.000 4.969 25 R HA 0.246 4.587 4.340 0.000 0.000 0.252 25 R C -2.140 174.101 176.300 -0.098 0.000 0.937 25 R CA -0.335 55.696 56.100 -0.114 0.000 1.204 25 R CB -0.328 29.911 30.300 -0.100 0.000 1.269 25 R HN 0.603 nan 8.270 nan 0.000 0.655 26 I N 0.495 121.007 120.570 -0.097 0.000 2.644 26 I HA 0.510 4.680 4.170 0.000 0.000 0.291 26 I C -1.053 175.014 176.117 -0.084 0.000 1.180 26 I CA -1.024 60.222 61.300 -0.090 0.000 1.040 26 I CB 2.458 40.398 38.000 -0.101 0.000 1.255 26 I HN 0.433 nan 8.210 nan 0.000 0.422 27 Q N 4.115 123.872 119.800 -0.072 0.000 2.230 27 Q HA 0.791 5.131 4.340 0.000 0.000 0.248 27 Q C -0.426 175.532 176.000 -0.069 0.000 0.915 27 Q CA -0.494 55.270 55.803 -0.065 0.000 0.900 27 Q CB 2.182 30.889 28.738 -0.052 0.000 1.229 27 Q HN 0.897 nan 8.270 nan 0.000 0.439 28 A N 0.748 123.529 122.820 -0.065 0.000 2.479 28 A HA 0.306 4.626 4.320 0.000 0.000 0.296 28 A C 0.811 178.368 177.584 -0.046 0.000 1.121 28 A CA -0.429 51.570 52.037 -0.064 0.000 0.743 28 A CB 1.134 20.090 19.000 -0.074 0.000 1.323 28 A HN 0.862 nan 8.150 nan 0.000 0.415 29 E N 0.427 120.603 120.200 -0.039 0.000 2.114 29 E HA -0.181 4.170 4.350 0.000 0.000 0.199 29 E C 0.740 177.330 176.600 -0.018 0.000 1.008 29 E CA 1.904 58.288 56.400 -0.025 0.000 0.810 29 E CB -0.047 29.642 29.700 -0.019 0.000 0.739 29 E HN 0.814 nan 8.360 nan 0.000 0.456 30 A N 0.219 123.030 122.820 -0.016 0.000 3.297 30 A HA 0.606 4.926 4.320 0.000 0.000 0.304 30 A C 0.014 177.585 177.584 -0.022 0.000 0.963 30 A CA 0.122 52.153 52.037 -0.010 0.000 0.935 30 A CB 0.504 19.509 19.000 0.010 0.000 1.093 30 A HN 0.419 nan 8.150 nan 0.000 0.480 31 G N 0.138 108.918 108.800 -0.033 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 -1.086 173.779 174.900 -0.059 0.000 1.280 31 G CA -0.169 44.906 45.100 -0.043 0.000 1.000 31 G HN 1.435 nan 8.290 nan 0.000 0.516 32 Q N -0.905 118.855 119.800 -0.067 0.000 2.553 32 Q HA 0.778 5.118 4.340 0.000 0.000 0.293 32 Q C -1.510 174.433 176.000 -0.094 0.000 1.038 32 Q CA -1.053 54.702 55.803 -0.080 0.000 0.777 32 Q CB 2.270 30.966 28.738 -0.069 0.000 1.487 32 Q HN 0.907 nan 8.270 nan 0.000 0.426 33 I N 1.306 121.813 120.570 -0.105 0.000 2.465 33 I HA 0.360 4.530 4.170 0.000 0.000 0.291 33 I C -0.776 175.270 176.117 -0.118 0.000 1.014 33 I CA -0.666 60.569 61.300 -0.107 0.000 1.093 33 I CB 2.230 40.159 38.000 -0.119 0.000 1.267 33 I HN 0.612 nan 8.210 nan 0.000 0.431 34 E N 4.072 124.199 120.200 -0.122 0.000 2.171 34 E HA 0.450 4.800 4.350 0.000 0.000 0.271 34 E C -0.607 175.876 176.600 -0.195 0.000 0.916 34 E CA -0.696 55.592 56.400 -0.187 0.000 0.774 34 E CB 2.257 31.811 29.700 -0.243 0.000 1.128 34 E HN 0.612 nan 8.360 nan 0.000 0.403 35 T N -0.379 114.061 114.554 -0.191 0.000 2.912 35 T HA 0.420 4.770 4.350 0.000 0.000 0.288 35 T C -0.826 173.833 174.700 -0.067 0.000 1.030 35 T CA -0.797 61.281 62.100 -0.038 0.000 1.020 35 T CB 0.935 69.791 68.868 -0.020 0.000 1.056 35 T HN 0.398 nan 8.240 nan 0.000 0.480 36 W N 2.507 123.896 121.300 0.149 0.000 2.478 36 W HA 0.362 5.022 4.660 0.000 0.000 0.318 36 W C 0.442 176.849 176.519 -0.187 0.000 1.062 36 W CA -0.865 56.480 57.345 -0.001 0.000 1.210 36 W CB 1.410 30.944 29.460 0.124 0.000 1.325 36 W HN 0.699 nan 8.180 nan 0.000 0.496 37 N N 3.270 121.901 118.700 -0.115 0.000 2.411 37 N HA -0.093 4.647 4.740 0.000 0.000 0.265 37 N C 0.460 175.639 175.510 -0.551 0.000 1.266 37 N CA 0.347 53.206 53.050 -0.318 0.000 0.889 37 N CB 0.373 38.685 38.487 -0.292 0.000 1.069 37 N HN 0.297 nan 8.380 nan 0.000 0.476 38 F N 1.695 121.482 119.950 -0.272 0.000 2.731 38 F HA 0.329 4.857 4.527 0.000 0.000 0.304 38 F C 1.253 177.000 175.800 -0.087 0.000 1.133 38 F CA -0.491 57.371 58.000 -0.229 0.000 1.380 38 F CB -0.109 38.840 39.000 -0.086 0.000 1.079 38 F HN 0.291 nan 8.300 nan 0.000 0.550 39 N N 0.134 118.616 118.700 -0.364 0.000 2.415 39 N HA -0.026 4.714 4.740 0.000 0.000 0.174 39 N C 0.413 175.880 175.510 -0.072 0.000 1.048 39 N CA 0.178 53.109 53.050 -0.198 0.000 0.895 39 N CB -0.006 38.310 38.487 -0.286 0.000 1.036 39 N HN 0.461 nan 8.380 nan 0.000 0.449 40 Q N 0.361 120.116 119.800 -0.075 0.000 2.310 40 Q HA -0.025 4.315 4.340 0.000 0.000 0.315 40 Q C 1.223 177.270 176.000 0.080 0.000 1.081 40 Q CA 0.262 56.076 55.803 0.018 0.000 0.981 40 Q CB 0.366 29.145 28.738 0.068 0.000 1.184 40 Q HN 0.283 nan 8.270 nan 0.000 0.389 41 G N 3.137 111.972 108.800 0.057 0.000 2.532 41 G HA2 -0.320 3.640 3.960 0.000 0.000 0.222 41 G HA3 -0.320 3.640 3.960 0.000 0.000 0.222 41 G C 0.959 175.901 174.900 0.070 0.000 1.102 41 G CA 0.856 45.989 45.100 0.055 0.000 0.742 41 G HN 0.706 nan 8.290 nan 0.000 0.577 42 D N 0.384 120.851 120.400 0.112 0.000 2.127 42 D HA -0.126 4.514 4.640 0.000 0.000 0.206 42 D C 2.242 178.613 176.300 0.119 0.000 0.989 42 D CA 0.738 54.811 54.000 0.122 0.000 0.877 42 D CB -0.449 40.488 40.800 0.229 0.000 1.042 42 D HN 0.287 nan 8.370 nan 0.000 0.455 43 F N 1.183 121.124 119.950 -0.015 0.000 2.015 43 F HA -0.280 4.247 4.527 0.000 0.000 0.297 43 F C 2.960 178.748 175.800 -0.019 0.000 1.141 43 F CA 1.713 59.708 58.000 -0.007 0.000 1.192 43 F CB -0.540 38.501 39.000 0.069 0.000 0.957 43 F HN 0.104 nan 8.300 nan 0.000 0.491 44 Q N -0.479 119.463 119.800 0.237 0.000 2.084 44 Q HA -0.417 3.923 4.340 0.000 0.000 0.215 44 Q C 2.421 178.447 176.000 0.044 0.000 1.020 44 Q CA 2.430 58.312 55.803 0.131 0.000 0.887 44 Q CB -1.414 27.385 28.738 0.102 0.000 0.975 44 Q HN 0.696 nan 8.270 nan 0.000 0.413 45 c N 0.313 118.909 118.600 -0.006 0.000 2.391 45 c HA -0.186 4.384 4.570 0.000 0.000 0.276 45 c C 2.748 176.692 174.090 -0.244 0.000 1.217 45 c CA 1.450 57.734 56.329 -0.075 0.000 1.766 45 c CB -1.091 41.368 42.510 -0.085 0.000 2.046 45 c HN 0.576 nan 8.230 nan 0.000 0.475 46 A N -0.911 121.670 122.820 -0.398 0.000 2.123 46 A HA 0.415 4.735 4.320 0.000 0.000 0.214 46 A C 1.969 179.497 177.584 -0.093 0.000 1.152 46 A CA 1.510 53.151 52.037 -0.661 0.000 0.728 46 A CB -1.051 17.613 19.000 -0.561 0.000 0.814 46 A HN 1.907 nan 8.150 nan 0.000 0.464 47 G N -0.969 107.847 108.800 0.027 0.000 2.225 47 G HA2 -0.132 3.828 3.960 0.000 0.000 0.264 47 G HA3 -0.132 3.828 3.960 0.000 0.000 0.264 47 G C -0.004 175.036 174.900 0.233 0.000 1.060 47 G CA 0.313 45.506 45.100 0.156 0.000 0.833 47 G HN 0.943 nan 8.290 nan 0.000 0.498 48 V N -0.887 119.122 119.914 0.159 0.000 3.019 48 V HA 1.009 5.129 4.120 0.000 0.000 0.317 48 V C 0.455 176.718 176.094 0.283 0.000 1.094 48 V CA -0.363 62.026 62.300 0.149 0.000 1.000 48 V CB 2.004 33.810 31.823 -0.029 0.000 1.060 48 V HN 1.589 nan 8.190 nan 0.000 0.443 49 A N 1.127 124.111 122.820 0.273 0.000 2.549 49 A HA 1.012 5.332 4.320 0.000 0.000 0.297 49 A C -0.803 177.097 177.584 0.527 0.000 1.061 49 A CA -0.118 52.185 52.037 0.445 0.000 0.690 49 A CB 1.918 20.867 19.000 -0.085 0.000 1.287 49 A HN 1.839 nan 8.150 nan 0.000 0.402 50 A N 0.561 123.846 122.820 0.774 0.000 2.515 50 A HA 0.960 5.280 4.320 0.000 0.000 0.298 50 A C -0.342 177.821 177.584 0.966 0.000 1.059 50 A CA 0.134 52.602 52.037 0.718 0.000 0.698 50 A CB 1.440 20.650 19.000 0.349 0.000 1.289 50 A HN 2.458 nan 8.150 nan 0.000 0.404 51 S N 0.713 116.883 115.700 0.784 0.000 2.579 51 S HA 0.797 5.267 4.470 0.000 0.000 0.272 51 S C -0.901 173.928 174.600 0.382 0.000 1.141 51 S CA -0.784 57.739 58.200 0.539 0.000 0.843 51 S CB 1.816 65.243 63.200 0.379 0.000 1.122 51 S HN 0.998 nan 8.310 nan 0.000 0.468 52 R N 2.096 122.697 120.500 0.169 0.000 2.422 52 R HA 0.487 4.827 4.340 0.000 0.000 0.307 52 R C -0.908 175.398 176.300 0.011 0.000 1.004 52 R CA -0.681 55.471 56.100 0.087 0.000 0.882 52 R CB 0.473 30.809 30.300 0.059 0.000 1.164 52 R HN 0.724 nan 8.270 nan 0.000 0.489 53 I N 3.490 124.067 120.570 0.013 0.000 2.428 53 I HA 0.251 4.421 4.170 0.000 0.000 0.289 53 I C -0.016 176.082 176.117 -0.031 0.000 1.019 53 I CA -0.246 61.035 61.300 -0.031 0.000 1.351 53 I CB 1.587 39.564 38.000 -0.037 0.000 1.412 53 I HN 0.562 nan 8.210 nan 0.000 0.513 54 T N 7.057 121.583 114.554 -0.047 0.000 2.890 54 T HA 0.580 4.930 4.350 0.000 0.000 0.295 54 T C -0.066 174.609 174.700 -0.042 0.000 0.993 54 T CA -0.327 61.753 62.100 -0.033 0.000 0.979 54 T CB 1.310 70.163 68.868 -0.025 0.000 0.967 54 T HN 0.277 nan 8.240 nan 0.000 0.441 55 I N 3.381 123.932 120.570 -0.033 0.000 2.355 55 I HA 0.269 4.439 4.170 0.000 0.000 0.288 55 I C 0.641 176.735 176.117 -0.038 0.000 0.999 55 I CA -0.876 60.405 61.300 -0.032 0.000 1.163 55 I CB 1.460 39.453 38.000 -0.012 0.000 1.316 55 I HN 0.459 nan 8.210 nan 0.000 0.454 56 Q N 5.484 125.263 119.800 -0.035 0.000 2.474 56 Q HA 0.165 4.505 4.340 0.000 0.000 0.256 56 Q C 0.013 175.978 176.000 -0.058 0.000 1.048 56 Q CA -0.475 55.307 55.803 -0.036 0.000 0.922 56 Q CB 0.596 29.320 28.738 -0.024 0.000 1.288 56 Q HN 0.552 nan 8.270 nan 0.000 0.484 57 R N 1.319 121.784 120.500 -0.057 0.000 2.638 57 R HA -0.104 4.236 4.340 0.000 0.000 0.268 57 R C -0.189 176.057 176.300 -0.089 0.000 1.006 57 R CA 0.514 56.562 56.100 -0.086 0.000 1.088 57 R CB -0.123 30.146 30.300 -0.052 0.000 0.950 57 R HN 0.839 nan 8.270 nan 0.000 0.419 58 N N -0.574 118.017 118.700 -0.181 0.000 2.850 58 N HA -0.144 4.596 4.740 0.000 0.000 0.249 58 N C -0.362 175.150 175.510 0.003 0.000 1.060 58 N CA 0.564 53.562 53.050 -0.086 0.000 0.825 58 N CB -0.566 37.953 38.487 0.054 0.000 1.132 58 N HN 0.907 nan 8.380 nan 0.000 0.564 59 G N 0.704 109.435 108.800 -0.114 0.000 2.356 59 G HA2 0.549 4.510 3.960 0.000 0.000 0.298 59 G HA3 0.549 4.510 3.960 0.000 0.000 0.298 59 G C -0.601 174.401 174.900 0.171 0.000 1.145 59 G CA -0.360 44.759 45.100 0.031 0.000 0.850 59 G HN 0.136 nan 8.290 nan 0.000 0.487 60 L N 2.232 123.628 121.223 0.289 0.000 2.343 60 L HA 0.417 4.757 4.340 0.000 0.000 0.278 60 L C -0.039 177.005 176.870 0.291 0.000 0.996 60 L CA -0.904 54.168 54.840 0.387 0.000 0.831 60 L CB 1.285 43.523 42.059 0.298 0.000 1.232 60 L HN 0.714 nan 8.230 nan 0.000 0.413 61 H N 5.794 124.986 119.070 0.204 0.000 2.944 61 H HA 0.299 4.855 4.556 0.000 0.000 0.278 61 H C -0.400 175.018 175.328 0.149 0.000 1.083 61 H CA -0.881 55.253 56.048 0.144 0.000 1.479 61 H CB 0.595 30.433 29.762 0.127 0.000 1.486 61 H HN 0.667 nan 8.280 nan 0.000 0.493 62 L N 7.749 129.145 121.223 0.288 0.000 2.543 62 L HA 0.032 4.373 4.340 0.000 0.000 0.285 62 L C -1.719 175.193 176.870 0.070 0.000 1.236 62 L CA -1.661 53.276 54.840 0.161 0.000 0.871 62 L CB 0.148 42.309 42.059 0.170 0.000 1.121 62 L HN 0.617 nan 8.230 nan 0.000 0.501 63 P HA 0.016 nan 4.420 nan 0.000 0.264 63 P C -0.758 176.494 177.300 -0.079 0.000 1.193 63 P CA 0.069 63.159 63.100 -0.017 0.000 0.763 63 P CB 0.965 32.731 31.700 0.110 0.000 0.810 64 S N 2.471 118.008 115.700 -0.272 0.000 2.688 64 S HA 0.840 5.310 4.470 0.000 0.000 0.275 64 S C -1.239 173.359 174.600 -0.004 0.000 1.175 64 S CA -0.749 57.250 58.200 -0.335 0.000 0.818 64 S CB 1.596 64.266 63.200 -0.883 0.000 1.157 64 S HN 0.622 nan 8.310 nan 0.000 0.482 65 Y N -1.563 118.718 120.300 -0.031 0.000 2.521 65 Y HA 0.816 5.366 4.550 0.000 0.000 0.328 65 Y C -0.915 175.116 175.900 0.219 0.000 1.151 65 Y CA -0.657 57.515 58.100 0.120 0.000 1.054 65 Y CB 0.929 39.423 38.460 0.057 0.000 1.338 65 Y HN 1.049 nan 8.280 nan 0.000 0.453 66 S N 1.638 117.568 115.700 0.383 0.000 2.566 66 S HA 0.329 4.799 4.470 0.000 0.000 0.298 66 S C 0.316 175.117 174.600 0.335 0.000 1.083 66 S CA -0.414 57.995 58.200 0.349 0.000 0.978 66 S CB 1.047 64.439 63.200 0.320 0.000 1.073 66 S HN 0.967 nan 8.310 nan 0.000 0.491 67 N N 1.917 120.797 118.700 0.299 0.000 2.585 67 N HA 0.016 4.756 4.740 0.000 0.000 0.188 67 N C 0.314 175.916 175.510 0.154 0.000 1.102 67 N CA 0.608 53.780 53.050 0.203 0.000 0.920 67 N CB -0.420 38.180 38.487 0.189 0.000 0.963 67 N HN 0.648 nan 8.380 nan 0.000 0.447 68 A N 1.446 124.379 122.820 0.189 0.000 2.342 68 A HA 0.570 4.891 4.320 0.000 0.000 0.323 68 A C -2.604 175.140 177.584 0.266 0.000 1.125 68 A CA -1.756 50.404 52.037 0.206 0.000 0.785 68 A CB 1.684 20.803 19.000 0.198 0.000 1.221 68 A HN 0.038 nan 8.150 nan 0.000 0.463 69 P HA 0.278 nan 4.420 nan 0.000 0.274 69 P C -1.216 176.179 177.300 0.158 0.000 1.231 69 P CA 0.051 63.246 63.100 0.158 0.000 0.790 69 P CB 0.978 32.765 31.700 0.145 0.000 0.951 70 Q N 1.353 121.168 119.800 0.025 0.000 2.421 70 Q HA 0.664 5.004 4.340 0.000 0.000 0.280 70 Q C -1.550 174.419 176.000 -0.051 0.000 1.085 70 Q CA -1.131 54.583 55.803 -0.147 0.000 0.807 70 Q CB 1.750 30.099 28.738 -0.649 0.000 1.405 70 Q HN 0.325 nan 8.270 nan 0.000 0.419 71 L N 2.543 123.793 121.223 0.044 0.000 2.322 71 L HA 0.596 4.936 4.340 0.000 0.000 0.281 71 L C -0.731 176.119 176.870 -0.034 0.000 1.014 71 L CA -0.956 53.978 54.840 0.157 0.000 0.815 71 L CB 1.622 44.011 42.059 0.551 0.000 1.247 71 L HN 0.624 nan 8.230 nan 0.000 0.421 72 I N 3.269 123.778 120.570 -0.101 0.000 2.382 72 I HA 0.217 4.387 4.170 0.000 0.000 0.286 72 I C -1.099 174.866 176.117 -0.254 0.000 1.002 72 I CA -0.662 60.518 61.300 -0.200 0.000 1.135 72 I CB 1.611 39.480 38.000 -0.218 0.000 1.288 72 I HN 0.448 nan 8.210 nan 0.000 0.448 73 Y N 7.741 127.707 120.300 -0.557 0.000 2.353 73 Y HA 0.507 5.057 4.550 0.000 0.000 0.340 73 Y C -0.182 175.477 175.900 -0.401 0.000 0.972 73 Y CA -0.581 57.104 58.100 -0.692 0.000 1.157 73 Y CB 0.861 38.361 38.460 -1.600 0.000 1.157 73 Y HN 0.400 nan 8.280 nan 0.000 0.495 74 I N 7.995 127.999 120.570 -0.943 0.000 2.363 74 I HA 0.003 4.173 4.170 0.000 0.000 0.292 74 I C 0.749 176.448 176.117 -0.697 0.000 1.075 74 I CA -0.146 60.784 61.300 -0.618 0.000 1.333 74 I CB 0.989 38.748 38.000 -0.401 0.000 1.415 74 I HN 0.648 nan 8.210 nan 0.000 0.502 75 V N 5.344 125.111 119.914 -0.245 0.000 2.515 75 V HA -0.152 3.968 4.120 0.000 0.000 0.250 75 V C 0.579 176.684 176.094 0.019 0.000 1.058 75 V CA 1.296 63.627 62.300 0.052 0.000 1.064 75 V CB -1.068 30.846 31.823 0.150 0.000 0.675 75 V HN 0.998 nan 8.190 nan 0.000 0.461 76 Q N -1.984 117.792 119.800 -0.041 0.000 2.805 76 Q HA 0.524 4.864 4.340 0.000 0.000 0.257 76 Q C -0.612 175.368 176.000 -0.035 0.000 0.977 76 Q CA -0.216 55.574 55.803 -0.022 0.000 0.901 76 Q CB 1.207 29.956 28.738 0.019 0.000 1.778 76 Q HN 0.586 nan 8.270 nan 0.000 0.441 77 G N 0.688 109.470 108.800 -0.030 0.000 2.384 77 G HA2 0.090 4.050 3.960 0.000 0.000 0.668 77 G HA3 0.090 4.050 3.960 0.000 0.000 0.668 77 G C -1.582 173.299 174.900 -0.031 0.000 1.280 77 G CA -0.506 44.577 45.100 -0.028 0.000 0.992 77 G HN 0.623 nan 8.290 nan 0.000 0.512 78 R N -0.759 119.727 120.500 -0.022 0.000 3.018 78 R HA 0.842 5.182 4.340 0.000 0.000 0.243 78 R C 0.280 176.578 176.300 -0.003 0.000 1.315 78 R CA 0.179 56.273 56.100 -0.009 0.000 1.039 78 R CB 1.745 32.048 30.300 0.006 0.000 1.315 78 R HN 2.388 nan 8.270 nan 0.000 0.492 79 G N -0.288 108.530 108.800 0.029 0.000 2.347 79 G HA2 0.118 4.078 3.960 0.000 0.000 0.321 79 G HA3 0.118 4.078 3.960 0.000 0.000 0.321 79 G C -1.895 173.062 174.900 0.095 0.000 1.412 79 G CA -0.899 44.238 45.100 0.060 0.000 0.990 79 G HN 0.357 nan 8.290 nan 0.000 0.637 80 V N 0.375 120.387 119.914 0.164 0.000 2.513 80 V HA 0.771 4.891 4.120 0.000 0.000 0.299 80 V C 0.070 176.107 176.094 -0.096 0.000 1.035 80 V CA -0.733 61.625 62.300 0.096 0.000 0.889 80 V CB 1.524 33.500 31.823 0.255 0.000 0.988 80 V HN 0.900 nan 8.190 nan 0.000 0.440 81 L N 3.877 124.947 121.223 -0.254 0.000 2.325 81 L HA 0.889 5.229 4.340 0.000 0.000 0.281 81 L C 0.345 176.779 176.870 -0.728 0.000 1.004 81 L CA -0.023 54.572 54.840 -0.407 0.000 0.823 81 L CB 1.464 43.406 42.059 -0.194 0.000 1.236 81 L HN 0.767 nan 8.230 nan 0.000 0.415 82 G N 4.115 112.106 108.800 -1.348 0.000 2.415 82 G HA2 0.669 4.629 3.960 0.000 0.000 0.317 82 G HA3 0.669 4.629 3.960 0.000 0.000 0.317 82 G C -0.774 173.642 174.900 -0.807 0.000 1.152 82 G CA -0.178 44.110 45.100 -1.354 0.000 0.956 82 G HN 0.842 nan 8.290 nan 0.000 0.458 83 A N 2.050 124.542 122.820 -0.547 0.000 2.312 83 A HA 0.786 5.106 4.320 0.000 0.000 0.328 83 A C -0.422 176.798 177.584 -0.607 0.000 1.158 83 A CA -0.527 51.208 52.037 -0.503 0.000 0.821 83 A CB 1.654 20.290 19.000 -0.607 0.000 1.170 83 A HN 0.846 nan 8.150 nan 0.000 0.490 84 V N 1.953 121.575 119.914 -0.487 0.000 2.409 84 V HA 0.388 4.508 4.120 0.000 0.000 0.291 84 V C -1.069 174.824 176.094 -0.333 0.000 1.020 84 V CA -0.068 62.025 62.300 -0.346 0.000 0.848 84 V CB 0.640 32.411 31.823 -0.087 0.000 0.990 84 V HN 0.709 nan 8.190 nan 0.000 0.430 85 F N 3.172 123.116 119.950 -0.011 0.000 2.347 85 F HA 0.374 4.901 4.527 0.000 0.000 0.366 85 F C 1.047 176.835 175.800 -0.020 0.000 1.107 85 F CA -0.777 57.210 58.000 -0.021 0.000 1.058 85 F CB 1.678 40.669 39.000 -0.016 0.000 1.236 85 F HN 0.561 nan 8.300 nan 0.000 0.456 86 S N 1.660 117.441 115.700 0.134 0.000 2.552 86 S HA 0.399 4.869 4.470 0.000 0.000 0.289 86 S C 1.086 175.722 174.600 0.061 0.000 1.304 86 S CA 0.164 58.401 58.200 0.062 0.000 1.063 86 S CB 1.146 64.352 63.200 0.009 0.000 0.848 86 S HN 1.272 nan 8.310 nan 0.000 0.499 87 G N 1.013 109.842 108.800 0.049 0.000 2.176 87 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 87 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 87 G C 0.210 175.147 174.900 0.061 0.000 0.979 87 G CA -0.079 45.047 45.100 0.042 0.000 0.641 87 G HN 0.977 nan 8.290 nan 0.000 0.530 88 c N 0.949 119.600 118.600 0.086 0.000 2.358 88 c HA 0.736 5.306 4.570 0.000 0.000 0.354 88 c C -1.734 172.401 174.090 0.075 0.000 1.183 88 c CA -1.248 55.139 56.329 0.097 0.000 2.150 88 c CB 1.413 44.016 42.510 0.156 0.000 2.361 88 c HN 0.368 nan 8.230 nan 0.000 0.535 89 P HA 0.343 nan 4.420 nan 0.000 0.288 89 P C -1.136 176.197 177.300 0.056 0.000 1.267 89 P CA -0.295 62.838 63.100 0.055 0.000 0.815 89 P CB 0.519 32.248 31.700 0.049 0.000 0.989 90 E N 0.319 120.549 120.200 0.050 0.000 2.159 90 E HA 0.091 4.441 4.350 0.000 0.000 0.272 90 E C 1.090 177.725 176.600 0.060 0.000 1.138 90 E CA 0.389 56.816 56.400 0.044 0.000 0.915 90 E CB -0.064 29.664 29.700 0.047 0.000 1.028 90 E HN 0.295 nan 8.360 nan 0.000 0.423 91 T N 2.938 117.545 114.554 0.088 0.000 3.065 91 T HA 0.095 4.445 4.350 0.000 0.000 0.252 91 T C -0.050 174.851 174.700 0.336 0.000 1.099 91 T CA 0.029 62.235 62.100 0.177 0.000 1.063 91 T CB 0.045 69.030 68.868 0.196 0.000 0.948 91 T HN 0.161 nan 8.240 nan 0.000 0.506 92 F N 3.894 123.777 119.950 -0.112 0.000 2.334 92 F HA 0.530 5.057 4.527 0.000 0.000 0.367 92 F C 0.259 175.903 175.800 -0.260 0.000 1.115 92 F CA -2.138 55.748 58.000 -0.189 0.000 1.116 92 F CB 0.785 39.608 39.000 -0.296 0.000 1.230 92 F HN 0.260 nan 8.300 nan 0.000 0.484 93 E N 2.276 122.475 120.200 -0.001 0.000 2.383 93 E HA 0.328 4.678 4.350 0.000 0.000 0.275 93 E C -1.160 175.439 176.600 -0.002 0.000 0.918 93 E CA -0.824 55.570 56.400 -0.010 0.000 0.764 93 E CB 1.872 31.577 29.700 0.010 0.000 1.252 93 E HN 0.467 nan 8.360 nan 0.000 0.449 94 E N 0.656 120.867 120.200 0.020 0.000 2.408 94 E HA 0.225 4.575 4.350 0.000 0.000 0.259 94 E C -0.384 176.220 176.600 0.007 0.000 1.110 94 E CA 0.056 56.467 56.400 0.018 0.000 0.929 94 E CB 0.882 30.602 29.700 0.033 0.000 0.971 94 E HN 0.468 nan 8.360 nan 0.000 0.438 95 S N 1.440 117.141 115.700 0.001 0.000 2.730 95 S HA 0.132 4.602 4.470 0.000 0.000 0.284 95 S C -0.636 173.965 174.600 0.002 0.000 1.153 95 S CA -0.924 57.275 58.200 -0.002 0.000 0.995 95 S CB 1.150 64.345 63.200 -0.009 0.000 1.058 95 S HN 0.684 nan 8.310 nan 0.000 0.552 168 D N 1.145 121.584 120.400 0.066 0.000 2.308 168 D HA 0.580 5.220 4.640 0.000 0.000 0.242 168 D C -1.205 175.160 176.300 0.107 0.000 1.059 168 D CA -0.218 53.846 54.000 0.107 0.000 0.830 168 D CB 1.064 41.951 40.800 0.146 0.000 1.161 168 D HN 0.467 nan 8.370 nan 0.000 0.494 169 R N 1.926 122.494 120.500 0.113 0.000 2.548 169 R HA 0.702 5.042 4.340 0.000 0.000 0.280 169 R C -1.355 175.009 176.300 0.106 0.000 1.061 169 R CA -0.904 55.226 56.100 0.050 0.000 0.915 169 R CB 1.252 31.576 30.300 0.038 0.000 1.210 169 R HN 0.577 nan 8.270 nan 0.000 0.442 170 H N -0.405 118.738 119.070 0.121 0.000 2.990 170 H HA 0.343 4.899 4.556 0.000 0.000 0.336 170 H C -1.174 174.168 175.328 0.025 0.000 1.306 170 H CA -1.129 54.962 56.048 0.071 0.000 1.118 170 H CB 1.164 30.967 29.762 0.069 0.000 1.856 170 H HN 0.642 nan 8.280 nan 0.000 0.538 171 Q N 0.793 120.664 119.800 0.118 0.000 2.443 171 Q HA 0.132 4.472 4.340 0.000 0.000 0.232 171 Q C -0.196 175.640 176.000 -0.274 0.000 1.026 171 Q CA -0.730 55.035 55.803 -0.063 0.000 0.924 171 Q CB 0.821 29.518 28.738 -0.067 0.000 1.256 171 Q HN 0.578 nan 8.270 nan 0.000 0.519 172 K N 0.780 120.850 120.400 -0.550 0.000 2.548 172 K HA -0.106 4.214 4.320 0.000 0.000 0.277 172 K C -0.904 175.296 176.600 -0.667 0.000 1.001 172 K CA 0.663 56.336 56.287 -1.024 0.000 1.102 172 K CB 0.310 32.488 32.500 -0.538 0.000 0.848 172 K HN 0.459 nan 8.250 nan 0.000 0.487 173 T N 4.883 119.024 114.554 -0.688 0.000 2.829 173 T HA 0.368 4.718 4.350 0.000 0.000 0.282 173 T C -0.630 174.011 174.700 -0.097 0.000 0.990 173 T CA -0.638 61.303 62.100 -0.265 0.000 1.028 173 T CB 0.747 69.638 68.868 0.038 0.000 0.951 173 T HN 0.509 nan 8.240 nan 0.000 0.460 174 R N 2.095 122.514 120.500 -0.134 0.000 2.480 174 R HA 0.422 4.762 4.340 0.000 0.000 0.306 174 R C -0.286 176.006 176.300 -0.013 0.000 0.958 174 R CA -0.874 55.198 56.100 -0.047 0.000 0.861 174 R CB 2.063 32.311 30.300 -0.088 0.000 1.171 174 R HN 0.429 nan 8.270 nan 0.000 0.445 175 R N 4.389 124.918 120.500 0.048 0.000 2.316 175 R HA 0.236 4.576 4.340 0.000 0.000 0.314 175 R C -0.012 176.296 176.300 0.013 0.000 1.069 175 R CA -0.129 56.004 56.100 0.056 0.000 0.959 175 R CB 0.356 30.704 30.300 0.081 0.000 0.987 175 R HN 0.619 nan 8.270 nan 0.000 0.446 176 I N 1.615 122.183 120.570 -0.003 0.000 2.562 176 I HA 0.646 4.816 4.170 0.000 0.000 0.301 176 I C -0.829 175.265 176.117 -0.038 0.000 1.003 176 I CA -1.214 60.065 61.300 -0.036 0.000 1.127 176 I CB 2.034 39.999 38.000 -0.059 0.000 1.304 176 I HN 0.643 nan 8.210 nan 0.000 0.446 177 R N 2.278 122.738 120.500 -0.068 0.000 2.692 177 R HA 0.344 4.684 4.340 0.000 0.000 0.269 177 R C -1.180 175.044 176.300 -0.127 0.000 1.030 177 R CA -0.982 55.075 56.100 -0.072 0.000 0.882 177 R CB 1.150 31.427 30.300 -0.037 0.000 1.250 177 R HN 0.733 nan 8.270 nan 0.000 0.465 178 E N 0.551 120.677 120.200 -0.123 0.000 3.056 178 E HA -0.124 4.226 4.350 0.000 0.000 0.264 178 E C 0.639 177.131 176.600 -0.179 0.000 0.899 178 E CA 2.099 58.401 56.400 -0.163 0.000 0.966 178 E CB 0.012 29.671 29.700 -0.067 0.000 0.913 178 E HN 0.811 nan 8.360 nan 0.000 0.522 179 G N 3.776 112.355 108.800 -0.368 0.000 2.234 179 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 179 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 179 G C -0.107 174.674 174.900 -0.198 0.000 0.997 179 G CA 0.137 45.123 45.100 -0.189 0.000 0.623 179 G HN 0.649 nan 8.290 nan 0.000 0.514 180 D N 0.152 120.388 120.400 -0.274 0.000 2.372 180 D HA 0.508 5.148 4.640 0.000 0.000 0.243 180 D C 0.289 176.463 176.300 -0.209 0.000 1.121 180 D CA 0.206 54.105 54.000 -0.169 0.000 0.898 180 D CB 1.725 42.437 40.800 -0.146 0.000 1.202 180 D HN 0.218 nan 8.370 nan 0.000 0.428 181 V N 2.566 122.448 119.914 -0.055 0.000 2.448 181 V HA 0.364 4.485 4.120 0.000 0.000 0.295 181 V C -0.196 175.885 176.094 -0.023 0.000 1.025 181 V CA -0.741 61.560 62.300 0.001 0.000 0.859 181 V CB 1.885 33.816 31.823 0.179 0.000 0.988 181 V HN 0.243 nan 8.190 nan 0.000 0.431 182 V N 3.818 123.692 119.914 -0.067 0.000 2.513 182 V HA 0.792 4.912 4.120 0.000 0.000 0.299 182 V C 0.321 176.374 176.094 -0.067 0.000 1.035 182 V CA -0.574 61.678 62.300 -0.081 0.000 0.889 182 V CB 1.900 33.635 31.823 -0.147 0.000 0.988 182 V HN 0.964 nan 8.190 nan 0.000 0.440 183 A N 6.272 129.070 122.820 -0.037 0.000 2.271 183 A HA 0.825 5.146 4.320 0.000 0.000 0.317 183 A C -0.724 176.837 177.584 -0.039 0.000 1.245 183 A CA -0.391 51.637 52.037 -0.015 0.000 0.857 183 A CB 0.330 19.347 19.000 0.030 0.000 1.175 183 A HN 0.591 nan 8.150 nan 0.000 0.512 184 I N 4.219 124.745 120.570 -0.074 0.000 2.466 184 I HA 0.292 4.462 4.170 0.000 0.000 0.279 184 I C -2.555 173.568 176.117 0.011 0.000 1.033 184 I CA -2.419 58.839 61.300 -0.071 0.000 1.123 184 I CB 0.939 38.784 38.000 -0.257 0.000 1.237 184 I HN 0.326 nan 8.210 nan 0.000 0.460 185 P HA 0.060 nan 4.420 nan 0.000 0.270 185 P C -0.043 177.295 177.300 0.065 0.000 1.221 185 P CA -0.070 63.053 63.100 0.037 0.000 0.788 185 P CB 0.733 32.494 31.700 0.102 0.000 0.904 186 A N 1.591 124.430 122.820 0.031 0.000 2.425 186 A HA 0.462 4.782 4.320 0.000 0.000 0.249 186 A C 1.431 179.061 177.584 0.078 0.000 1.084 186 A CA 0.517 52.613 52.037 0.097 0.000 0.781 186 A CB -1.240 17.817 19.000 0.094 0.000 1.019 186 A HN 0.862 nan 8.150 nan 0.000 0.490 187 G N 0.405 109.283 108.800 0.130 0.000 2.162 187 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 187 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 187 G C 0.104 174.927 174.900 -0.127 0.000 0.976 187 G CA 0.282 45.355 45.100 -0.045 0.000 0.655 187 G HN 1.427 nan 8.290 nan 0.000 0.533 188 V N 0.927 120.880 119.914 0.066 0.000 2.398 188 V HA 0.769 4.889 4.120 0.000 0.000 0.286 188 V C 0.747 176.943 176.094 0.170 0.000 1.026 188 V CA -0.347 62.004 62.300 0.084 0.000 0.868 188 V CB 1.485 33.408 31.823 0.167 0.000 0.982 188 V HN 1.009 nan 8.190 nan 0.000 0.443 189 A N 5.492 128.377 122.820 0.108 0.000 2.327 189 A HA 0.803 5.123 4.320 0.000 0.000 0.283 189 A C -0.775 176.907 177.584 0.163 0.000 1.127 189 A CA -0.215 51.939 52.037 0.196 0.000 0.810 189 A CB 0.387 19.479 19.000 0.155 0.000 1.066 189 A HN 1.172 nan 8.150 nan 0.000 0.492 190 Y N -0.041 120.253 120.300 -0.011 0.000 2.615 190 Y HA 0.812 5.363 4.550 0.000 0.000 0.341 190 Y C -1.254 174.625 175.900 -0.035 0.000 1.089 190 Y CA -2.008 56.021 58.100 -0.119 0.000 1.049 190 Y CB 1.119 39.475 38.460 -0.174 0.000 1.296 190 Y HN 0.866 nan 8.280 nan 0.000 0.470 191 W N 1.453 122.588 121.300 -0.275 0.000 3.217 191 W HA 0.759 5.419 4.660 0.000 0.000 0.323 191 W C -1.916 174.561 176.519 -0.070 0.000 1.216 191 W CA -1.090 56.047 57.345 -0.347 0.000 1.194 191 W CB 1.400 30.736 29.460 -0.207 0.000 1.397 191 W HN 0.931 nan 8.180 nan 0.000 0.537 192 S N 1.388 117.247 115.700 0.266 0.000 2.638 192 S HA 0.815 5.285 4.470 0.000 0.000 0.302 192 S C -1.836 173.081 174.600 0.529 0.000 1.096 192 S CA -0.717 57.654 58.200 0.285 0.000 0.953 192 S CB 2.910 66.283 63.200 0.289 0.000 1.107 192 S HN 0.619 nan 8.310 nan 0.000 0.503 193 Y N 0.924 121.389 120.300 0.275 0.000 2.399 193 Y HA 0.403 4.953 4.550 0.000 0.000 0.327 193 Y C -0.835 175.176 175.900 0.185 0.000 1.111 193 Y CA -0.768 57.500 58.100 0.279 0.000 1.047 193 Y CB 1.405 40.112 38.460 0.411 0.000 1.259 193 Y HN 0.941 nan 8.280 nan 0.000 0.434 194 N N 5.090 123.531 118.700 -0.431 0.000 2.549 194 N HA -0.035 4.705 4.740 0.000 0.000 0.267 194 N C 0.461 175.641 175.510 -0.550 0.000 1.182 194 N CA -0.016 52.817 53.050 -0.362 0.000 1.019 194 N CB 0.306 38.659 38.487 -0.223 0.000 1.380 194 N HN 0.813 nan 8.380 nan 0.000 0.505 195 D N 2.759 122.985 120.400 -0.291 0.000 2.224 195 D HA -0.042 4.598 4.640 0.000 0.000 0.205 195 D C 1.122 177.400 176.300 -0.036 0.000 0.965 195 D CA 0.456 54.419 54.000 -0.061 0.000 0.852 195 D CB 0.059 40.971 40.800 0.186 0.000 0.947 195 D HN 0.640 nan 8.370 nan 0.000 0.494 196 G N 0.405 109.175 108.800 -0.050 0.000 2.529 196 G HA2 -0.026 3.934 3.960 0.000 0.000 0.277 196 G HA3 -0.026 3.934 3.960 0.000 0.000 0.277 196 G C 0.708 175.590 174.900 -0.029 0.000 1.383 196 G CA 0.468 45.553 45.100 -0.025 0.000 1.050 196 G HN 0.246 nan 8.290 nan 0.000 0.526 197 D N -1.852 118.538 120.400 -0.016 0.000 2.423 197 D HA 0.021 4.661 4.640 0.000 0.000 0.208 197 D C 0.940 177.232 176.300 -0.013 0.000 1.068 197 D CA 0.264 54.257 54.000 -0.011 0.000 0.860 197 D CB 0.136 40.936 40.800 -0.001 0.000 0.992 197 D HN 0.644 nan 8.370 nan 0.000 0.504 198 Q N 0.462 120.253 119.800 -0.015 0.000 2.378 198 Q HA 0.448 4.788 4.340 0.000 0.000 0.276 198 Q C -0.716 175.272 176.000 -0.020 0.000 1.083 198 Q CA -0.934 54.862 55.803 -0.012 0.000 0.856 198 Q CB 1.408 30.145 28.738 -0.002 0.000 1.383 198 Q HN -0.135 nan 8.270 nan 0.000 0.458 199 E N 0.808 120.999 120.200 -0.014 0.000 2.480 199 E HA 0.002 4.352 4.350 0.000 0.000 0.258 199 E C -0.847 175.742 176.600 -0.019 0.000 0.984 199 E CA -0.148 56.242 56.400 -0.018 0.000 0.930 199 E CB 0.457 30.152 29.700 -0.008 0.000 0.936 199 E HN 0.287 nan 8.360 nan 0.000 0.466 200 L N 5.255 126.461 121.223 -0.028 0.000 2.278 200 L HA 0.203 4.543 4.340 0.000 0.000 0.287 200 L C -0.966 175.892 176.870 -0.021 0.000 1.072 200 L CA -0.191 54.632 54.840 -0.028 0.000 0.819 200 L CB 1.011 43.051 42.059 -0.031 0.000 1.176 200 L HN 0.222 nan 8.230 nan 0.000 0.435 201 V N 4.739 124.640 119.914 -0.022 0.000 2.680 201 V HA 0.969 5.089 4.120 0.000 0.000 0.309 201 V C -0.229 175.840 176.094 -0.042 0.000 1.052 201 V CA -0.212 62.080 62.300 -0.015 0.000 0.908 201 V CB 1.476 33.309 31.823 0.017 0.000 1.001 201 V HN 1.022 nan 8.190 nan 0.000 0.431 202 A N 3.202 125.995 122.820 -0.045 0.000 2.577 202 A HA 0.804 5.124 4.320 0.000 0.000 0.297 202 A C -0.978 176.555 177.584 -0.084 0.000 1.060 202 A CA -0.441 51.540 52.037 -0.093 0.000 0.697 202 A CB 1.829 20.761 19.000 -0.113 0.000 1.281 202 A HN 1.533 nan 8.150 nan 0.000 0.402 203 V N 0.306 120.123 119.914 -0.161 0.000 2.539 203 V HA 0.675 4.795 4.120 0.000 0.000 0.292 203 V C -0.398 175.625 176.094 -0.117 0.000 1.045 203 V CA -0.860 61.357 62.300 -0.139 0.000 0.945 203 V CB 1.602 33.193 31.823 -0.387 0.000 0.993 203 V HN 0.719 nan 8.190 nan 0.000 0.464 204 N N 4.531 123.220 118.700 -0.018 0.000 2.407 204 N HA 0.470 5.210 4.740 0.000 0.000 0.277 204 N C -1.504 173.864 175.510 -0.236 0.000 0.995 204 N CA -0.526 52.424 53.050 -0.166 0.000 0.903 204 N CB 2.195 40.616 38.487 -0.111 0.000 1.218 204 N HN 0.508 nan 8.380 nan 0.000 0.487 205 L N 3.535 124.469 121.223 -0.483 0.000 2.276 205 L HA 0.496 4.836 4.340 0.000 0.000 0.286 205 L C -0.515 175.884 176.870 -0.786 0.000 1.024 205 L CA -0.394 54.011 54.840 -0.726 0.000 0.826 205 L CB -0.237 40.960 42.059 -1.436 0.000 1.211 205 L HN 0.371 nan 8.230 nan 0.000 0.422 206 F N 1.796 121.571 119.950 -0.291 0.000 2.408 206 F HA 0.284 4.811 4.527 0.000 0.000 0.344 206 F C 1.069 176.877 175.800 0.014 0.000 1.112 206 F CA -0.514 57.422 58.000 -0.107 0.000 1.096 206 F CB 0.753 39.680 39.000 -0.121 0.000 1.129 206 F HN 0.414 nan 8.300 nan 0.000 0.486 207 H N 3.760 122.970 119.070 0.234 0.000 2.726 207 H HA 0.262 4.818 4.556 0.000 0.000 0.244 207 H C 1.023 176.440 175.328 0.148 0.000 1.669 207 H CA -0.553 55.645 56.048 0.249 0.000 1.293 207 H CB 0.763 30.707 29.762 0.304 0.000 1.640 207 H HN 0.697 nan 8.280 nan 0.000 0.553 208 V N 1.777 121.785 119.914 0.157 0.000 3.026 208 V HA -0.140 3.980 4.120 0.000 0.000 0.265 208 V C 1.389 177.445 176.094 -0.064 0.000 1.121 208 V CA 1.659 63.962 62.300 0.005 0.000 1.142 208 V CB -0.386 31.404 31.823 -0.054 0.000 0.730 208 V HN 0.617 nan 8.190 nan 0.000 0.503 209 S N -0.896 114.727 115.700 -0.127 0.000 2.575 209 S HA 0.278 4.748 4.470 0.000 0.000 0.237 209 S C 0.817 175.123 174.600 -0.490 0.000 0.975 209 S CA 0.311 58.401 58.200 -0.183 0.000 0.960 209 S CB -0.167 63.034 63.200 0.002 0.000 0.822 209 S HN 0.621 nan 8.310 nan 0.000 0.472 210 S N 1.371 116.608 115.700 -0.772 0.000 2.572 210 S HA 0.092 4.562 4.470 0.000 0.000 0.279 210 S C 0.777 175.172 174.600 -0.342 0.000 1.341 210 S CA -0.315 57.457 58.200 -0.713 0.000 1.043 210 S CB 0.255 63.221 63.200 -0.389 0.000 0.887 210 S HN 0.389 nan 8.310 nan 0.000 0.516 211 D N 1.649 121.838 120.400 -0.352 0.000 2.392 211 D HA -0.066 4.574 4.640 0.000 0.000 0.228 211 D C 0.730 176.902 176.300 -0.213 0.000 1.003 211 D CA 0.713 54.556 54.000 -0.260 0.000 0.917 211 D CB -0.051 40.593 40.800 -0.261 0.000 0.890 211 D HN 0.605 nan 8.370 nan 0.000 0.532 212 H N -0.024 118.994 119.070 -0.086 0.000 2.539 212 H HA 0.059 4.615 4.556 0.000 0.000 0.267 212 H C 0.430 175.744 175.328 -0.023 0.000 0.982 212 H CA 0.194 56.212 56.048 -0.051 0.000 1.146 212 H CB 0.053 29.766 29.762 -0.082 0.000 1.382 212 H HN 0.074 nan 8.280 nan 0.000 0.577 213 N N 1.137 119.869 118.700 0.053 0.000 2.479 213 N HA 0.042 4.782 4.740 0.000 0.000 0.261 213 N C 0.158 175.679 175.510 0.019 0.000 0.979 213 N CA -0.206 52.868 53.050 0.041 0.000 0.930 213 N CB 1.073 39.569 38.487 0.015 0.000 1.172 213 N HN -0.002 nan 8.380 nan 0.000 0.499 214 Q N 2.933 122.753 119.800 0.034 0.000 2.282 214 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 214 Q C 0.934 176.952 176.000 0.030 0.000 0.878 214 Q CA -0.063 55.755 55.803 0.025 0.000 0.944 214 Q CB 0.778 29.533 28.738 0.028 0.000 1.100 214 Q HN 0.617 nan 8.270 nan 0.000 0.509 215 L N 1.058 122.305 121.223 0.040 0.000 1.947 215 L HA -0.057 4.283 4.340 0.000 0.000 0.211 215 L C 0.501 177.388 176.870 0.029 0.000 1.098 215 L CA 1.181 56.050 54.840 0.047 0.000 0.767 215 L CB -0.199 41.904 42.059 0.074 0.000 0.891 215 L HN 0.315 nan 8.230 nan 0.000 0.436 216 D N -4.375 116.035 120.400 0.017 0.000 2.764 216 D HA -0.001 4.639 4.640 0.000 0.000 0.293 216 D C -0.103 176.194 176.300 -0.005 0.000 1.287 216 D CA -0.633 53.373 54.000 0.010 0.000 0.768 216 D CB 0.842 41.653 40.800 0.018 0.000 1.288 216 D HN -0.122 nan 8.370 nan 0.000 0.426 217 Q N -0.181 119.624 119.800 0.008 0.000 2.458 217 Q HA -0.053 4.287 4.340 0.000 0.000 0.215 217 Q C -0.401 175.587 176.000 -0.019 0.000 0.989 217 Q CA 1.319 57.129 55.803 0.011 0.000 0.895 217 Q CB -0.486 28.280 28.738 0.046 0.000 0.934 217 Q HN 0.447 nan 8.270 nan 0.000 0.475 218 N N 1.704 120.378 118.700 -0.043 0.000 2.444 218 N HA 0.190 4.930 4.740 0.000 0.000 0.271 218 N C -2.616 172.703 175.510 -0.318 0.000 1.069 218 N CA -1.486 51.476 53.050 -0.147 0.000 0.965 218 N CB 0.988 39.452 38.487 -0.038 0.000 1.092 218 N HN 0.107 nan 8.380 nan 0.000 0.476 219 P HA 0.214 nan 4.420 nan 0.000 0.279 219 P C -1.028 175.901 177.300 -0.619 0.000 1.239 219 P CA -0.075 62.543 63.100 -0.803 0.000 0.789 219 P CB 1.318 32.110 31.700 -1.513 0.000 0.933 220 R N 1.404 121.682 120.500 -0.369 0.000 2.799 220 R HA 0.601 4.941 4.340 0.000 0.000 0.270 220 R C -0.439 175.764 176.300 -0.162 0.000 1.010 220 R CA -1.063 54.892 56.100 -0.242 0.000 0.916 220 R CB 2.132 32.241 30.300 -0.319 0.000 1.228 220 R HN 0.331 nan 8.270 nan 0.000 0.469 221 K N 1.905 122.151 120.400 -0.256 0.000 2.579 221 K HA 0.339 4.660 4.320 0.000 0.000 0.250 221 K C -1.464 174.849 176.600 -0.478 0.000 0.952 221 K CA -0.422 55.720 56.287 -0.241 0.000 0.857 221 K CB 1.231 33.659 32.500 -0.120 0.000 1.123 221 K HN 0.351 nan 8.250 nan 0.000 0.433 222 F N 3.129 122.710 119.950 -0.616 0.000 2.391 222 F HA 0.295 4.822 4.527 0.000 0.000 0.359 222 F C 0.322 175.728 175.800 -0.657 0.000 1.122 222 F CA -0.560 57.040 58.000 -0.666 0.000 1.120 222 F CB 0.333 38.667 39.000 -1.110 0.000 1.142 222 F HN 0.361 nan 8.300 nan 0.000 0.483 223 Y N 3.068 123.301 120.300 -0.112 0.000 2.301 223 Y HA 0.316 4.866 4.550 0.000 0.000 0.325 223 Y C 0.935 176.840 175.900 0.008 0.000 1.203 223 Y CA -0.256 57.817 58.100 -0.046 0.000 1.255 223 Y CB 1.093 39.535 38.460 -0.030 0.000 1.232 223 Y HN 0.488 nan 8.280 nan 0.000 0.501 224 L N 2.698 124.049 121.223 0.212 0.000 2.728 224 L HA 0.518 4.858 4.340 0.000 0.000 0.238 224 L C 0.045 177.105 176.870 0.317 0.000 1.143 224 L CA 0.003 54.964 54.840 0.203 0.000 0.937 224 L CB 0.015 42.182 42.059 0.180 0.000 1.225 224 L HN 0.669 nan 8.230 nan 0.000 0.507 225 A N -0.944 122.039 122.820 0.272 0.000 2.599 225 A HA 0.651 4.971 4.320 0.000 0.000 0.294 225 A C -0.053 177.592 177.584 0.102 0.000 1.055 225 A CA 0.034 52.186 52.037 0.191 0.000 0.683 225 A CB 0.711 19.787 19.000 0.127 0.000 1.278 225 A HN 0.245 nan 8.150 nan 0.000 0.412 226 G N 0.407 109.234 108.800 0.045 0.000 2.782 226 G HA2 -0.090 3.870 3.960 0.000 0.000 0.228 226 G HA3 -0.090 3.870 3.960 0.000 0.000 0.228 226 G C -0.211 174.663 174.900 -0.042 0.000 1.372 226 G CA 0.077 45.163 45.100 -0.023 0.000 0.862 226 G HN 1.784 nan 8.290 nan 0.000 0.547 227 N N 1.220 119.869 118.700 -0.084 0.000 2.804 227 N HA 0.477 5.217 4.740 0.000 0.000 0.251 227 N C -2.421 173.000 175.510 -0.149 0.000 1.250 227 N CA -1.381 51.617 53.050 -0.088 0.000 0.820 227 N CB 1.683 40.136 38.487 -0.057 0.000 1.156 227 N HN 0.530 nan 8.380 nan 0.000 0.512 228 P HA 0.173 nan 4.420 nan 0.000 0.278 228 P C -0.872 176.306 177.300 -0.204 0.000 1.258 228 P CA -0.229 62.669 63.100 -0.337 0.000 0.811 228 P CB 1.636 32.866 31.700 -0.783 0.000 1.063 229 E N 0.781 120.875 120.200 -0.178 0.000 2.266 229 E HA 0.164 4.514 4.350 0.000 0.000 0.277 229 E C -0.354 176.188 176.600 -0.097 0.000 1.018 229 E CA -0.682 55.649 56.400 -0.115 0.000 0.840 229 E CB 0.478 30.115 29.700 -0.104 0.000 1.082 229 E HN 0.360 nan 8.360 nan 0.000 0.395 230 N N 2.510 121.168 118.700 -0.069 0.000 2.412 230 N HA -0.061 4.679 4.740 0.000 0.000 0.254 230 N C 0.220 175.678 175.510 -0.087 0.000 1.232 230 N CA 0.430 53.448 53.050 -0.053 0.000 0.880 230 N CB 0.525 38.992 38.487 -0.034 0.000 1.076 230 N HN 0.505 nan 8.380 nan 0.000 0.458 231 E N 0.470 120.583 120.200 -0.146 0.000 2.099 231 E HA 0.057 4.407 4.350 0.000 0.000 0.191 231 E C 0.289 176.662 176.600 -0.377 0.000 0.962 231 E CA 0.711 56.911 56.400 -0.333 0.000 0.826 231 E CB 0.064 29.446 29.700 -0.529 0.000 0.788 231 E HN 0.516 nan 8.360 nan 0.000 0.461 232 F N 1.758 121.713 119.950 0.008 0.000 2.394 232 F HA 0.068 4.595 4.527 0.000 0.000 0.269 232 F C 0.893 176.800 175.800 0.177 0.000 1.012 232 F CA -0.577 57.501 58.000 0.130 0.000 1.138 232 F CB -0.351 38.447 39.000 -0.336 0.000 1.140 232 F HN -0.171 nan 8.300 nan 0.000 0.623 233 N N 3.430 122.284 118.700 0.256 0.000 2.300 233 N HA -0.166 4.574 4.740 0.000 0.000 0.289 233 N C -0.414 175.148 175.510 0.087 0.000 1.226 233 N CA 0.259 53.389 53.050 0.133 0.000 1.153 233 N CB -0.344 38.145 38.487 0.003 0.000 1.465 233 N HN 0.369 nan 8.380 nan 0.000 0.490 234 Q N 1.364 121.233 119.800 0.114 0.000 2.337 234 Q HA -0.019 4.322 4.340 0.000 0.000 0.255 234 Q C 0.378 176.386 176.000 0.014 0.000 1.205 234 Q CA 0.541 56.370 55.803 0.043 0.000 0.902 234 Q CB -0.301 28.454 28.738 0.029 0.000 1.433 234 Q HN 0.683 nan 8.270 nan 0.000 0.471 235 Q N 1.895 121.693 119.800 -0.003 0.000 2.377 235 Q HA -0.184 4.156 4.340 0.000 0.000 0.368 235 Q C 0.942 176.937 176.000 -0.008 0.000 1.284 235 Q CA 1.877 57.673 55.803 -0.012 0.000 1.172 235 Q CB -2.220 26.506 28.738 -0.019 0.000 1.331 235 Q HN 1.159 nan 8.270 nan 0.000 0.311 236 G N -2.851 105.946 108.800 -0.004 0.000 2.493 236 G HA2 0.345 4.305 3.960 0.000 0.000 0.206 236 G HA3 0.345 4.305 3.960 0.000 0.000 0.206 236 G C 1.166 176.070 174.900 0.008 0.000 1.109 236 G CA 1.342 46.441 45.100 -0.002 0.000 0.689 236 G HN 2.565 nan 8.290 nan 0.000 0.516 269 N N -1.477 117.202 118.700 -0.035 0.000 5.280 269 N HA -0.031 4.709 4.740 0.000 0.000 0.203 269 N C -0.826 174.690 175.510 0.010 0.000 1.130 269 N CA -0.532 52.508 53.050 -0.015 0.000 0.727 269 N CB 0.374 38.853 38.487 -0.013 0.000 1.637 269 N HN 0.874 nan 8.380 nan 0.000 0.485 270 N N -0.561 118.168 118.700 0.048 0.000 2.448 270 N HA 0.289 5.029 4.740 0.000 0.000 0.274 270 N C 1.217 176.741 175.510 0.025 0.000 1.239 270 N CA -0.328 52.777 53.050 0.091 0.000 0.982 270 N CB 1.341 39.933 38.487 0.175 0.000 1.199 270 N HN 0.346 nan 8.380 nan 0.000 0.576 271 V N -1.420 118.486 119.914 -0.014 0.000 2.427 271 V HA -0.144 3.976 4.120 0.000 0.000 0.248 271 V C 1.890 177.803 176.094 -0.302 0.000 1.051 271 V CA 1.154 63.360 62.300 -0.156 0.000 1.048 271 V CB -1.285 30.480 31.823 -0.097 0.000 0.666 271 V HN 0.657 nan 8.190 nan 0.000 0.456 272 F N 2.537 122.469 119.950 -0.029 0.000 2.091 272 F HA -0.211 4.316 4.527 0.000 0.000 0.299 272 F C 2.944 178.721 175.800 -0.038 0.000 1.103 272 F CA 2.403 60.454 58.000 0.086 0.000 1.228 272 F CB -0.599 38.498 39.000 0.162 0.000 0.984 272 F HN 0.423 nan 8.300 nan 0.000 0.477 273 S N -0.169 115.619 115.700 0.147 0.000 2.571 273 S HA -0.082 4.388 4.470 0.000 0.000 0.245 273 S C 1.870 176.448 174.600 -0.036 0.000 0.976 273 S CA 0.907 59.144 58.200 0.061 0.000 0.954 273 S CB -0.870 62.356 63.200 0.043 0.000 0.756 273 S HN 0.374 nan 8.310 nan 0.000 0.535 274 G N -0.483 108.190 108.800 -0.211 0.000 2.887 274 G HA2 0.345 4.305 3.960 0.000 0.000 0.211 274 G HA3 0.345 4.305 3.960 0.000 0.000 0.211 274 G C 0.076 174.848 174.900 -0.214 0.000 1.152 274 G CA -0.372 44.565 45.100 -0.272 0.000 0.769 274 G HN 0.444 nan 8.290 nan 0.000 0.541 275 F N 0.099 120.110 119.950 0.101 0.000 2.380 275 F HA 0.370 4.897 4.527 0.000 0.000 0.321 275 F C 0.501 176.345 175.800 0.072 0.000 1.103 275 F CA -2.209 55.846 58.000 0.091 0.000 1.067 275 F CB 0.603 39.677 39.000 0.123 0.000 1.265 275 F HN -0.101 nan 8.300 nan 0.000 0.517 276 N N 0.492 119.364 118.700 0.286 0.000 2.466 276 N HA 0.039 4.779 4.740 0.000 0.000 0.263 276 N C 0.814 176.405 175.510 0.135 0.000 1.178 276 N CA 0.328 53.471 53.050 0.156 0.000 0.983 276 N CB 0.274 38.828 38.487 0.112 0.000 1.331 276 N HN 0.590 nan 8.380 nan 0.000 0.500 277 T N 1.654 116.282 114.554 0.123 0.000 2.684 277 T HA -0.442 3.908 4.350 0.000 0.000 0.259 277 T C 1.481 176.217 174.700 0.061 0.000 1.086 277 T CA 2.221 64.376 62.100 0.092 0.000 1.155 277 T CB -0.589 68.314 68.868 0.059 0.000 0.848 277 T HN 0.749 nan 8.240 nan 0.000 0.464 278 Q N 0.367 120.195 119.800 0.047 0.000 1.975 278 Q HA -0.163 4.177 4.340 0.000 0.000 0.205 278 Q C 2.342 178.357 176.000 0.024 0.000 0.990 278 Q CA 1.788 57.608 55.803 0.029 0.000 0.845 278 Q CB -0.477 28.276 28.738 0.025 0.000 0.913 278 Q HN 0.436 nan 8.270 nan 0.000 0.420 279 L N 0.578 121.818 121.223 0.029 0.000 1.997 279 L HA -0.208 4.132 4.340 0.000 0.000 0.216 279 L C 2.257 179.122 176.870 -0.008 0.000 1.074 279 L CA 1.945 56.790 54.840 0.009 0.000 0.763 279 L CB -1.224 40.842 42.059 0.012 0.000 0.890 279 L HN 0.567 nan 8.230 nan 0.000 0.434 280 L N 0.125 121.359 121.223 0.018 0.000 1.990 280 L HA -0.192 4.148 4.340 0.000 0.000 0.213 280 L C 2.559 179.429 176.870 -0.001 0.000 1.072 280 L CA 2.415 57.263 54.840 0.013 0.000 0.755 280 L CB -1.630 40.507 42.059 0.130 0.000 0.889 280 L HN 0.358 nan 8.230 nan 0.000 0.432 281 A N -1.046 121.776 122.820 0.004 0.000 1.873 281 A HA -0.347 3.973 4.320 0.000 0.000 0.218 281 A C 2.340 179.916 177.584 -0.014 0.000 1.193 281 A CA 2.174 54.204 52.037 -0.012 0.000 0.629 281 A CB -0.866 18.130 19.000 -0.007 0.000 0.826 281 A HN 0.688 nan 8.150 nan 0.000 0.447 282 Q N -0.899 118.895 119.800 -0.011 0.000 2.061 282 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 282 Q C 2.290 178.279 176.000 -0.018 0.000 0.984 282 Q CA 1.774 57.569 55.803 -0.013 0.000 0.846 282 Q CB -0.375 28.357 28.738 -0.011 0.000 0.902 282 Q HN 0.664 nan 8.270 nan 0.000 0.421 283 A N 0.472 123.275 122.820 -0.027 0.000 1.865 283 A HA -0.194 4.126 4.320 0.000 0.000 0.217 283 A C 1.990 179.563 177.584 -0.018 0.000 1.191 283 A CA 1.352 53.369 52.037 -0.033 0.000 0.623 283 A CB -0.815 18.148 19.000 -0.062 0.000 0.826 283 A HN 0.460 nan 8.150 nan 0.000 0.444 284 L N -1.234 119.979 121.223 -0.015 0.000 2.291 284 L HA -0.082 4.258 4.340 0.000 0.000 0.214 284 L C 0.611 177.472 176.870 -0.015 0.000 1.120 284 L CA 0.591 55.423 54.840 -0.013 0.000 0.799 284 L CB -0.321 41.719 42.059 -0.031 0.000 0.925 284 L HN 0.624 nan 8.230 nan 0.000 0.446 285 N N 0.350 119.040 118.700 -0.016 0.000 2.725 285 N HA -0.181 4.559 4.740 0.000 0.000 0.256 285 N C -1.101 174.399 175.510 -0.017 0.000 1.087 285 N CA 0.663 53.705 53.050 -0.014 0.000 0.690 285 N CB -0.766 37.715 38.487 -0.010 0.000 0.891 285 N HN 0.114 nan 8.380 nan 0.000 0.553 286 V N 2.759 122.661 119.914 -0.021 0.000 2.882 286 V HA 0.300 4.420 4.120 0.000 0.000 0.295 286 V C -0.435 175.644 176.094 -0.024 0.000 1.273 286 V CA -0.699 61.586 62.300 -0.024 0.000 0.949 286 V CB 1.651 33.454 31.823 -0.034 0.000 1.071 286 V HN 0.521 nan 8.190 nan 0.000 0.432 287 N N 4.797 123.485 118.700 -0.020 0.000 2.073 287 N HA -0.147 4.593 4.740 0.000 0.000 0.276 287 N C 0.700 176.198 175.510 -0.018 0.000 1.253 287 N CA 1.052 54.093 53.050 -0.016 0.000 0.815 287 N CB 0.645 39.123 38.487 -0.015 0.000 1.051 287 N HN 0.861 nan 8.380 nan 0.000 0.477 288 E N 1.430 121.623 120.200 -0.012 0.000 2.284 288 E HA -0.301 4.049 4.350 0.000 0.000 0.200 288 E C 1.936 178.527 176.600 -0.014 0.000 1.008 288 E CA 1.961 58.355 56.400 -0.009 0.000 0.829 288 E CB -0.226 29.473 29.700 -0.002 0.000 0.744 288 E HN 0.917 nan 8.360 nan 0.000 0.491 289 E N 1.092 121.282 120.200 -0.018 0.000 2.047 289 E HA -0.178 4.172 4.350 0.000 0.000 0.191 289 E C 2.088 178.668 176.600 -0.033 0.000 0.987 289 E CA 1.765 58.152 56.400 -0.022 0.000 0.799 289 E CB -1.302 28.386 29.700 -0.020 0.000 0.752 289 E HN 0.463 nan 8.360 nan 0.000 0.449 290 T N -1.994 112.536 114.554 -0.041 0.000 3.023 290 T HA 0.362 4.713 4.350 0.000 0.000 0.266 290 T C 2.269 176.920 174.700 -0.082 0.000 1.093 290 T CA 1.213 63.278 62.100 -0.059 0.000 1.129 290 T CB 0.021 68.855 68.868 -0.057 0.000 0.899 290 T HN 0.540 nan 8.240 nan 0.000 0.491 291 A N 3.201 125.981 122.820 -0.066 0.000 1.851 291 A HA -0.115 4.205 4.320 0.000 0.000 0.216 291 A C 2.507 180.053 177.584 -0.065 0.000 1.195 291 A CA 1.320 53.313 52.037 -0.074 0.000 0.622 291 A CB -0.667 18.315 19.000 -0.031 0.000 0.831 291 A HN 0.510 nan 8.150 nan 0.000 0.444 292 R N -0.198 120.284 120.500 -0.030 0.000 2.316 292 R HA -0.131 4.209 4.340 0.000 0.000 0.232 292 R C 1.141 177.428 176.300 -0.023 0.000 1.137 292 R CA 1.388 57.480 56.100 -0.012 0.000 1.012 292 R CB -0.478 29.819 30.300 -0.006 0.000 0.859 292 R HN 0.540 nan 8.270 nan 0.000 0.474 293 N N 0.529 119.199 118.700 -0.050 0.000 2.368 293 N HA 0.045 4.785 4.740 0.000 0.000 0.178 293 N C 1.789 177.260 175.510 -0.064 0.000 1.021 293 N CA 0.447 53.467 53.050 -0.050 0.000 0.875 293 N CB -0.162 38.289 38.487 -0.060 0.000 1.020 293 N HN 0.050 nan 8.380 nan 0.000 0.433 294 L N 1.034 122.179 121.223 -0.130 0.000 2.021 294 L HA -0.293 4.047 4.340 0.000 0.000 0.215 294 L C 2.381 179.218 176.870 -0.055 0.000 1.074 294 L CA 1.479 56.195 54.840 -0.205 0.000 0.760 294 L CB -0.585 41.140 42.059 -0.558 0.000 0.889 294 L HN 0.205 nan 8.230 nan 0.000 0.433 295 Q N 0.288 120.070 119.800 -0.030 0.000 2.156 295 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 295 Q C 1.244 177.277 176.000 0.055 0.000 0.995 295 Q CA 1.652 57.491 55.803 0.060 0.000 0.877 295 Q CB -0.367 28.404 28.738 0.054 0.000 0.920 295 Q HN 0.614 nan 8.270 nan 0.000 0.416 296 G N 0.090 108.901 108.800 0.018 0.000 2.350 296 G HA2 -0.342 3.618 3.960 0.000 0.000 0.298 296 G HA3 -0.342 3.618 3.960 0.000 0.000 0.298 296 G C 0.159 175.060 174.900 0.001 0.000 1.037 296 G CA 0.642 45.747 45.100 0.007 0.000 1.074 296 G HN 0.487 nan 8.290 nan 0.000 0.511 297 Q N -0.711 119.089 119.800 -0.000 0.000 2.331 297 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 297 Q C 2.022 178.015 176.000 -0.013 0.000 0.944 297 Q CA 1.253 57.053 55.803 -0.005 0.000 0.892 297 Q CB 0.046 28.783 28.738 -0.001 0.000 0.983 297 Q HN 0.773 nan 8.270 nan 0.000 0.482 298 N N -0.225 118.468 118.700 -0.013 0.000 2.268 298 N HA -0.017 4.723 4.740 0.000 0.000 0.204 298 N C -0.612 174.885 175.510 -0.021 0.000 1.124 298 N CA 0.104 53.144 53.050 -0.016 0.000 0.838 298 N CB 0.306 38.785 38.487 -0.015 0.000 0.994 298 N HN 0.001 nan 8.380 nan 0.000 0.489 299 D N 0.846 121.232 120.400 -0.024 0.000 2.347 299 D HA 0.054 4.694 4.640 0.000 0.000 0.235 299 D C -0.898 175.379 176.300 -0.038 0.000 1.149 299 D CA -0.147 53.835 54.000 -0.030 0.000 0.850 299 D CB 0.342 41.123 40.800 -0.032 0.000 1.061 299 D HN 0.159 nan 8.370 nan 0.000 0.487 300 N N 4.294 122.972 118.700 -0.037 0.000 3.040 300 N HA 0.144 4.884 4.740 0.000 0.000 0.305 300 N C 0.378 175.861 175.510 -0.044 0.000 1.611 300 N CA -0.149 52.876 53.050 -0.041 0.000 1.049 300 N CB 0.439 38.906 38.487 -0.033 0.000 1.342 300 N HN 0.421 nan 8.380 nan 0.000 0.497 301 R N 0.383 120.850 120.500 -0.055 0.000 2.551 301 R HA 0.195 4.535 4.340 0.000 0.000 0.202 301 R C -0.473 175.782 176.300 -0.076 0.000 0.861 301 R CA -0.292 55.775 56.100 -0.055 0.000 1.018 301 R CB 0.312 30.586 30.300 -0.043 0.000 1.435 301 R HN 0.211 nan 8.270 nan 0.000 0.659 302 N N 0.568 119.204 118.700 -0.106 0.000 5.219 302 N HA -0.164 4.576 4.740 0.000 0.000 0.370 302 N C 0.508 175.913 175.510 -0.175 0.000 1.619 302 N CA 0.820 53.776 53.050 -0.157 0.000 2.632 302 N CB -0.267 38.142 38.487 -0.131 0.000 0.520 302 N HN 0.138 nan 8.380 nan 0.000 0.698 303 Q N -0.079 119.550 119.800 -0.286 0.000 2.195 303 Q HA -0.257 4.083 4.340 0.000 0.000 0.220 303 Q C 0.547 176.543 176.000 -0.006 0.000 1.070 303 Q CA 2.195 57.862 55.803 -0.227 0.000 0.945 303 Q CB -0.723 27.918 28.738 -0.161 0.000 1.085 303 Q HN 0.798 nan 8.270 nan 0.000 0.452 304 I N 1.946 122.497 120.570 -0.032 0.000 2.315 304 I HA 0.254 4.424 4.170 0.000 0.000 0.291 304 I C 0.067 176.193 176.117 0.016 0.000 1.006 304 I CA -0.813 60.499 61.300 0.019 0.000 1.265 304 I CB 0.997 38.980 38.000 -0.029 0.000 1.387 304 I HN 0.022 nan 8.210 nan 0.000 0.475 305 I N 4.631 125.233 120.570 0.053 0.000 2.676 305 I HA 0.310 4.480 4.170 0.000 0.000 0.309 305 I C 0.051 176.206 176.117 0.064 0.000 0.990 305 I CA -0.803 60.522 61.300 0.041 0.000 1.168 305 I CB 1.493 39.514 38.000 0.034 0.000 1.343 305 I HN 0.550 nan 8.210 nan 0.000 0.482 306 Q N 3.137 122.964 119.800 0.045 0.000 2.278 306 Q HA 0.505 4.845 4.340 0.000 0.000 0.257 306 Q C -1.290 174.750 176.000 0.067 0.000 0.928 306 Q CA -0.343 55.493 55.803 0.055 0.000 0.932 306 Q CB 1.356 30.111 28.738 0.028 0.000 1.221 306 Q HN 0.433 nan 8.270 nan 0.000 0.434 307 V N 3.652 123.633 119.914 0.111 0.000 2.863 307 V HA 0.436 4.556 4.120 0.000 0.000 0.307 307 V C 0.107 176.239 176.094 0.065 0.000 1.061 307 V CA -0.984 61.374 62.300 0.096 0.000 1.024 307 V CB 1.389 33.314 31.823 0.170 0.000 1.049 307 V HN 0.730 nan 8.190 nan 0.000 0.471 308 R N 2.454 122.973 120.500 0.032 0.000 2.435 308 R HA 0.410 4.750 4.340 0.000 0.000 0.325 308 R C 0.896 177.215 176.300 0.031 0.000 1.149 308 R CA 1.126 57.238 56.100 0.021 0.000 0.995 308 R CB -0.801 29.500 30.300 0.002 0.000 1.008 308 R HN 1.146 nan 8.270 nan 0.000 0.470 309 G N 3.478 112.302 108.800 0.040 0.000 2.596 309 G HA2 -0.396 3.564 3.960 0.000 0.000 0.304 309 G HA3 -0.396 3.564 3.960 0.000 0.000 0.304 309 G C -0.324 174.620 174.900 0.074 0.000 1.189 309 G CA 0.382 45.508 45.100 0.044 0.000 0.986 309 G HN 0.651 nan 8.290 nan 0.000 0.548 310 N N 0.424 119.159 118.700 0.060 0.000 2.430 310 N HA 0.575 5.315 4.740 0.000 0.000 0.292 310 N C -0.459 175.077 175.510 0.042 0.000 1.051 310 N CA -0.510 52.590 53.050 0.084 0.000 0.917 310 N CB 1.506 40.023 38.487 0.050 0.000 1.164 310 N HN 0.715 nan 8.380 nan 0.000 0.484 311 L N 2.329 123.579 121.223 0.044 0.000 2.255 311 L HA 0.467 4.807 4.340 0.000 0.000 0.289 311 L C -0.675 176.118 176.870 -0.127 0.000 1.046 311 L CA 0.038 54.803 54.840 -0.124 0.000 0.816 311 L CB 0.318 42.052 42.059 -0.541 0.000 1.197 311 L HN 0.341 nan 8.230 nan 0.000 0.427 312 D N 4.371 124.700 120.400 -0.118 0.000 2.649 312 D HA 0.423 5.063 4.640 0.000 0.000 0.249 312 D C -0.678 175.550 176.300 -0.120 0.000 1.112 312 D CA -0.116 53.731 54.000 -0.255 0.000 0.850 312 D CB 1.489 42.171 40.800 -0.196 0.000 1.399 312 D HN 0.327 nan 8.370 nan 0.000 0.503 313 F N 0.339 120.316 119.950 0.045 0.000 3.145 313 F HA 0.587 5.114 4.527 0.000 0.000 0.324 313 F C -0.124 175.815 175.800 0.231 0.000 1.467 313 F CA -0.935 57.138 58.000 0.121 0.000 1.048 313 F CB 0.011 39.036 39.000 0.042 0.000 1.698 313 F HN -0.047 nan 8.300 nan 0.000 0.427 314 V N 1.839 122.303 119.914 0.918 0.000 2.258 314 V HA 0.274 4.394 4.120 0.000 0.000 0.258 314 V C -0.266 176.221 176.094 0.655 0.000 1.121 314 V CA -0.166 62.460 62.300 0.543 0.000 0.942 314 V CB -0.248 31.766 31.823 0.318 0.000 1.170 314 V HN 0.610 nan 8.190 nan 0.000 0.487 315 Q N 5.893 125.844 119.800 0.252 0.000 2.221 315 Q HA 0.484 4.824 4.340 0.000 0.000 0.242 315 Q C -1.867 174.194 176.000 0.101 0.000 0.940 315 Q CA -1.390 54.560 55.803 0.244 0.000 0.896 315 Q CB 1.769 30.441 28.738 -0.110 0.000 1.226 315 Q HN 0.440 nan 8.270 nan 0.000 0.463 316 P HA 0.375 nan 4.420 nan 0.000 0.325 316 P C -2.495 174.802 177.300 -0.004 0.000 1.658 316 P CA -0.723 62.367 63.100 -0.016 0.000 1.429 316 P CB 0.541 32.167 31.700 -0.123 0.000 1.663 317 P HA 0.271 nan 4.420 nan 0.000 0.271 317 P C 0.212 177.508 177.300 -0.007 0.000 1.216 317 P CA 0.275 63.381 63.100 0.010 0.000 0.776 317 P CB 0.485 32.196 31.700 0.018 0.000 0.881 350 E N 1.645 121.826 120.200 -0.033 0.000 2.332 350 E HA -0.211 4.139 4.350 0.000 0.000 0.162 350 E C 0.416 176.982 176.600 -0.057 0.000 1.637 350 E CA 1.303 57.664 56.400 -0.065 0.000 0.654 350 E CB -1.079 28.618 29.700 -0.004 0.000 1.072 350 E HN 0.782 nan 8.360 nan 0.000 0.336 351 E N -1.156 118.993 120.200 -0.086 0.000 2.435 351 E HA -0.036 4.314 4.350 0.000 0.000 0.195 351 E C 1.557 178.095 176.600 -0.104 0.000 1.029 351 E CA 1.079 57.442 56.400 -0.061 0.000 0.865 351 E CB 0.206 29.870 29.700 -0.059 0.000 0.833 351 E HN 0.711 nan 8.360 nan 0.000 0.510 352 T N -1.162 113.266 114.554 -0.210 0.000 3.203 352 T HA 0.017 4.367 4.350 0.000 0.000 0.183 352 T C 1.564 176.125 174.700 -0.232 0.000 0.730 352 T CA -0.069 61.825 62.100 -0.343 0.000 2.473 352 T CB -0.967 67.435 68.868 -0.777 0.000 2.163 352 T HN 0.015 nan 8.240 nan 0.000 0.381 353 F N 1.372 121.271 119.950 -0.085 0.000 2.015 353 F HA -0.164 4.363 4.527 0.000 0.000 0.297 353 F C 3.215 178.910 175.800 -0.175 0.000 1.141 353 F CA 1.097 59.009 58.000 -0.146 0.000 1.192 353 F CB -1.254 37.654 39.000 -0.153 0.000 0.957 353 F HN 0.351 nan 8.300 nan 0.000 0.491 354 c N -0.153 118.494 118.600 0.078 0.000 2.400 354 c HA -0.142 4.428 4.570 0.000 0.000 0.291 354 c C 1.971 176.130 174.090 0.115 0.000 1.372 354 c CA 1.077 57.453 56.329 0.079 0.000 1.800 354 c CB -1.566 41.018 42.510 0.123 0.000 1.869 354 c HN 0.337 nan 8.230 nan 0.000 0.533 355 S N 0.376 116.108 115.700 0.053 0.000 2.624 355 S HA 0.292 4.762 4.470 0.000 0.000 0.246 355 S C 0.290 174.921 174.600 0.052 0.000 1.072 355 S CA -0.444 57.801 58.200 0.075 0.000 1.045 355 S CB -0.283 62.949 63.200 0.053 0.000 0.851 355 S HN 0.666 nan 8.310 nan 0.000 0.480 356 L N 0.095 121.326 121.223 0.013 0.000 2.467 356 L HA 0.447 4.787 4.340 0.000 0.000 0.270 356 L C 0.298 177.199 176.870 0.051 0.000 1.205 356 L CA -0.741 54.101 54.840 0.003 0.000 0.828 356 L CB 0.434 42.452 42.059 -0.069 0.000 1.101 356 L HN -0.001 nan 8.230 nan 0.000 0.479 357 R N 1.450 121.975 120.500 0.043 0.000 2.491 357 R HA 0.267 4.607 4.340 0.000 0.000 0.283 357 R C 0.203 176.539 176.300 0.060 0.000 1.072 357 R CA -0.323 55.808 56.100 0.051 0.000 1.048 357 R CB 0.717 31.040 30.300 0.038 0.000 0.983 357 R HN 0.717 nan 8.270 nan 0.000 0.450 358 L N 3.417 124.677 121.223 0.061 0.000 2.817 358 L HA 0.229 4.569 4.340 0.000 0.000 0.248 358 L C -0.494 176.387 176.870 0.019 0.000 1.133 358 L CA 0.616 55.489 54.840 0.056 0.000 0.935 358 L CB 0.080 42.183 42.059 0.072 0.000 1.266 358 L HN 0.588 nan 8.230 nan 0.000 0.535 359 K N -1.158 119.252 120.400 0.017 0.000 2.536 359 K HA 0.708 5.029 4.320 0.000 0.000 0.269 359 K C -1.000 175.611 176.600 0.017 0.000 0.965 359 K CA -0.808 55.482 56.287 0.005 0.000 0.860 359 K CB 2.497 34.985 32.500 -0.020 0.000 1.423 359 K HN -0.122 nan 8.250 nan 0.000 0.438 360 E N 1.152 121.365 120.200 0.022 0.000 2.343 360 E HA 0.209 4.559 4.350 0.000 0.000 0.278 360 E C -1.785 174.834 176.600 0.033 0.000 0.910 360 E CA -0.812 55.606 56.400 0.031 0.000 0.757 360 E CB 1.858 31.584 29.700 0.043 0.000 1.218 360 E HN 0.659 nan 8.360 nan 0.000 0.435 361 N N 4.112 122.829 118.700 0.027 0.000 2.420 361 N HA 0.240 4.980 4.740 0.000 0.000 0.249 361 N C 0.285 175.831 175.510 0.060 0.000 1.033 361 N CA -0.313 52.754 53.050 0.028 0.000 0.944 361 N CB 0.613 39.106 38.487 0.010 0.000 1.113 361 N HN 0.560 nan 8.380 nan 0.000 0.502 362 I N 0.656 121.292 120.570 0.109 0.000 3.889 362 I HA 0.500 4.670 4.170 0.000 0.000 0.332 362 I C 1.068 177.268 176.117 0.138 0.000 1.493 362 I CA -0.554 60.816 61.300 0.117 0.000 1.158 362 I CB 0.526 38.610 38.000 0.140 0.000 1.117 362 I HN 0.496 nan 8.210 nan 0.000 0.411 363 G N 2.342 111.227 108.800 0.142 0.000 2.437 363 G HA2 -0.092 3.868 3.960 0.000 0.000 0.212 363 G HA3 -0.092 3.868 3.960 0.000 0.000 0.212 363 G C 0.756 175.718 174.900 0.103 0.000 1.174 363 G CA 0.013 45.207 45.100 0.157 0.000 0.811 363 G HN 0.565 nan 8.290 nan 0.000 0.537 364 N N 1.596 120.337 118.700 0.068 0.000 2.441 364 N HA 0.113 4.853 4.740 0.000 0.000 0.251 364 N C -2.021 173.506 175.510 0.028 0.000 1.242 364 N CA -0.889 52.191 53.050 0.050 0.000 0.898 364 N CB 1.651 40.154 38.487 0.026 0.000 1.100 364 N HN -0.089 nan 8.380 nan 0.000 0.443 365 P HA -0.087 nan 4.420 nan 0.000 0.215 365 P C 1.381 178.605 177.300 -0.127 0.000 1.153 365 P CA 2.618 65.685 63.100 -0.054 0.000 0.853 365 P CB -0.110 31.559 31.700 -0.053 0.000 0.788 366 E N 0.629 120.775 120.200 -0.090 0.000 2.219 366 E HA -0.219 4.131 4.350 0.000 0.000 0.198 366 E C 1.807 178.360 176.600 -0.078 0.000 0.998 366 E CA 1.218 57.561 56.400 -0.095 0.000 0.818 366 E CB -1.258 28.409 29.700 -0.054 0.000 0.741 366 E HN 0.351 nan 8.360 nan 0.000 0.477 367 R N -0.386 120.083 120.500 -0.051 0.000 2.480 367 R HA 0.478 4.818 4.340 0.000 0.000 0.277 367 R C 0.584 176.863 176.300 -0.035 0.000 1.008 367 R CA 0.207 56.288 56.100 -0.031 0.000 1.090 367 R CB 0.424 30.722 30.300 -0.004 0.000 1.234 367 R HN 0.394 nan 8.270 nan 0.000 0.549 368 A N 0.631 123.408 122.820 -0.070 0.000 2.386 368 A HA 0.070 4.390 4.320 0.000 0.000 0.248 368 A C -0.054 177.509 177.584 -0.033 0.000 1.082 368 A CA -0.117 51.885 52.037 -0.059 0.000 0.789 368 A CB 0.386 19.323 19.000 -0.105 0.000 1.025 368 A HN 0.176 nan 8.150 nan 0.000 0.490 369 D N -0.184 120.207 120.400 -0.016 0.000 2.422 369 D HA 0.249 4.889 4.640 0.000 0.000 0.218 369 D C -0.174 176.127 176.300 0.002 0.000 1.047 369 D CA 0.617 54.612 54.000 -0.008 0.000 0.885 369 D CB 0.278 41.073 40.800 -0.009 0.000 1.035 369 D HN 0.494 nan 8.370 nan 0.000 0.502 370 I N 0.314 120.886 120.570 0.003 0.000 2.582 370 I HA 0.452 4.623 4.170 0.000 0.000 0.292 370 I C -1.485 174.679 176.117 0.079 0.000 1.066 370 I CA -1.115 60.188 61.300 0.004 0.000 1.053 370 I CB 2.415 40.379 38.000 -0.060 0.000 1.241 370 I HN -0.214 nan 8.210 nan 0.000 0.421 371 F N 4.846 124.718 119.950 -0.129 0.000 2.690 371 F HA 0.580 5.107 4.527 0.000 0.000 0.311 371 F C -1.457 174.279 175.800 -0.106 0.000 1.111 371 F CA -0.320 57.594 58.000 -0.142 0.000 1.003 371 F CB 1.809 40.749 39.000 -0.099 0.000 1.283 371 F HN 0.320 nan 8.300 nan 0.000 0.442 372 S N 6.769 121.781 115.700 -1.147 0.000 2.706 372 S HA 0.435 4.905 4.470 0.000 0.000 0.270 372 S C -2.297 171.765 174.600 -0.896 0.000 1.163 372 S CA -1.098 56.531 58.200 -0.952 0.000 1.042 372 S CB 1.678 64.620 63.200 -0.430 0.000 1.079 372 S HN 0.468 nan 8.310 nan 0.000 0.474 373 P HA -0.189 nan 4.420 nan 0.000 0.229 373 P C 0.618 177.915 177.300 -0.006 0.000 1.147 373 P CA 1.485 64.428 63.100 -0.261 0.000 0.949 373 P CB 0.165 31.769 31.700 -0.159 0.000 0.786 374 R N -2.459 118.019 120.500 -0.036 0.000 2.609 374 R HA 0.467 4.807 4.340 0.000 0.000 0.326 374 R C 0.941 177.294 176.300 0.088 0.000 1.090 374 R CA 0.244 56.378 56.100 0.057 0.000 1.072 374 R CB -0.058 30.245 30.300 0.005 0.000 1.330 374 R HN 0.205 nan 8.270 nan 0.000 0.572 375 A N -0.917 121.917 122.820 0.023 0.000 1.948 375 A HA 0.660 4.980 4.320 0.000 0.000 0.197 375 A C 0.666 177.999 177.584 -0.419 0.000 1.911 375 A CA 0.706 52.681 52.037 -0.104 0.000 1.011 375 A CB 0.594 19.489 19.000 -0.176 0.000 1.119 375 A HN 0.327 nan 8.150 nan 0.000 0.621 376 G N -0.771 107.576 108.800 -0.755 0.000 2.315 376 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 376 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 376 G C -1.656 172.807 174.900 -0.728 0.000 1.300 376 G CA -0.308 44.041 45.100 -1.250 0.000 0.843 376 G HN 0.970 nan 8.290 nan 0.000 0.527 377 R N -0.601 119.563 120.500 -0.559 0.000 2.574 377 R HA 0.770 5.110 4.340 0.000 0.000 0.288 377 R C -1.356 174.833 176.300 -0.184 0.000 1.004 377 R CA -0.940 55.070 56.100 -0.151 0.000 0.895 377 R CB 1.957 32.278 30.300 0.034 0.000 1.191 377 R HN 0.446 nan 8.270 nan 0.000 0.444 378 I N 1.838 122.327 120.570 -0.136 0.000 2.474 378 I HA 0.323 4.493 4.170 0.000 0.000 0.294 378 I C -0.428 175.661 176.117 -0.046 0.000 1.005 378 I CA -0.945 60.299 61.300 -0.093 0.000 1.113 378 I CB 2.472 40.401 38.000 -0.118 0.000 1.289 378 I HN 0.670 nan 8.210 nan 0.000 0.436 379 S N 3.180 118.861 115.700 -0.032 0.000 2.502 379 S HA 0.502 4.973 4.470 0.000 0.000 0.304 379 S C -0.344 174.258 174.600 0.004 0.000 1.097 379 S CA -0.511 57.683 58.200 -0.010 0.000 1.045 379 S CB 1.990 65.192 63.200 0.002 0.000 1.019 379 S HN 0.540 nan 8.310 nan 0.000 0.481 380 T N 3.784 118.346 114.554 0.013 0.000 2.895 380 T HA 0.561 4.911 4.350 0.000 0.000 0.283 380 T C -1.171 173.549 174.700 0.033 0.000 1.014 380 T CA -0.510 61.603 62.100 0.022 0.000 1.037 380 T CB 0.747 69.629 68.868 0.024 0.000 1.006 380 T HN 0.379 nan 8.240 nan 0.000 0.468 381 L N 4.743 125.984 121.223 0.031 0.000 2.446 381 L HA 0.554 4.894 4.340 0.000 0.000 0.268 381 L C -1.172 175.714 176.870 0.028 0.000 0.975 381 L CA -0.465 54.401 54.840 0.043 0.000 0.848 381 L CB 0.848 42.948 42.059 0.068 0.000 1.225 381 L HN 0.966 nan 8.230 nan 0.000 0.410 382 N N 0.842 119.566 118.700 0.040 0.000 3.439 382 N HA 0.319 5.059 4.740 0.000 0.000 0.313 382 N C 0.364 175.873 175.510 -0.002 0.000 1.598 382 N CA -0.417 52.645 53.050 0.021 0.000 0.830 382 N CB 0.410 38.925 38.487 0.047 0.000 1.849 382 N HN 0.118 nan 8.380 nan 0.000 0.598 383 S N -1.069 114.588 115.700 -0.072 0.000 2.392 383 S HA -0.204 4.267 4.470 0.000 0.000 0.232 383 S C 1.020 175.504 174.600 -0.193 0.000 1.041 383 S CA 1.200 59.304 58.200 -0.159 0.000 1.026 383 S CB -0.833 62.210 63.200 -0.261 0.000 0.845 383 S HN 0.472 nan 8.310 nan 0.000 0.465 384 H N 0.751 119.825 119.070 0.006 0.000 2.563 384 H HA 0.181 4.737 4.556 0.000 0.000 0.272 384 H C 1.215 176.547 175.328 0.006 0.000 1.005 384 H CA 0.601 56.651 56.048 0.003 0.000 1.171 384 H CB 0.038 29.796 29.762 -0.007 0.000 1.351 384 H HN 0.428 nan 8.280 nan 0.000 0.602 385 N N 0.016 118.767 118.700 0.085 0.000 2.612 385 N HA 0.018 4.758 4.740 0.000 0.000 0.224 385 N C 0.098 175.631 175.510 0.039 0.000 1.051 385 N CA -0.018 53.069 53.050 0.062 0.000 0.889 385 N CB 0.958 39.481 38.487 0.061 0.000 1.449 385 N HN 0.086 nan 8.380 nan 0.000 0.442 386 L N 2.459 123.699 121.223 0.028 0.000 2.372 386 L HA 0.459 4.799 4.340 0.000 0.000 0.274 386 L C -2.132 174.748 176.870 0.017 0.000 0.988 386 L CA -1.719 53.137 54.840 0.027 0.000 0.833 386 L CB 2.301 44.381 42.059 0.034 0.000 1.236 386 L HN -0.175 nan 8.230 nan 0.000 0.410 387 P HA -0.171 nan 4.420 nan 0.000 0.216 387 P C 1.531 178.860 177.300 0.047 0.000 1.153 387 P CA 1.436 64.550 63.100 0.022 0.000 0.858 387 P CB 0.078 31.793 31.700 0.025 0.000 0.789 388 I N -1.548 119.059 120.570 0.062 0.000 2.335 388 I HA -0.195 3.975 4.170 0.000 0.000 0.251 388 I C 2.228 178.397 176.117 0.087 0.000 1.129 388 I CA 1.452 62.816 61.300 0.106 0.000 1.402 388 I CB -2.120 35.934 38.000 0.090 0.000 1.069 388 I HN 0.019 nan 8.210 nan 0.000 0.424 389 L N 0.376 121.622 121.223 0.039 0.000 2.127 389 L HA -0.202 4.138 4.340 0.000 0.000 0.211 389 L C 2.853 179.727 176.870 0.007 0.000 1.089 389 L CA 1.274 56.118 54.840 0.006 0.000 0.757 389 L CB -0.696 41.356 42.059 -0.011 0.000 0.899 389 L HN 0.269 nan 8.230 nan 0.000 0.434 390 R N 0.590 121.108 120.500 0.029 0.000 2.080 390 R HA -0.208 4.132 4.340 0.000 0.000 0.236 390 R C 1.008 177.371 176.300 0.104 0.000 1.137 390 R CA 1.443 57.565 56.100 0.038 0.000 0.943 390 R CB -0.198 30.122 30.300 0.034 0.000 0.846 390 R HN 0.203 nan 8.270 nan 0.000 0.431 391 F N 1.355 121.318 119.950 0.022 0.000 2.499 391 F HA 0.289 4.816 4.527 0.000 0.000 0.353 391 F C -0.383 175.500 175.800 0.138 0.000 1.196 391 F CA -0.348 57.694 58.000 0.069 0.000 1.244 391 F CB 0.542 39.548 39.000 0.010 0.000 1.577 391 F HN 0.125 nan 8.300 nan 0.000 0.614 392 L N 2.976 124.097 121.223 -0.169 0.000 2.195 392 L HA -0.007 4.333 4.340 0.000 0.000 0.517 392 L C 0.329 177.177 176.870 -0.037 0.000 0.769 392 L CA 0.093 54.857 54.840 -0.126 0.000 2.004 392 L CB -0.622 41.362 42.059 -0.125 0.000 1.398 392 L HN 0.381 nan 8.230 nan 0.000 0.417 393 R N 0.255 120.730 120.500 -0.042 0.000 3.034 393 R HA -0.121 4.219 4.340 0.000 0.000 0.237 393 R C -0.774 175.482 176.300 -0.074 0.000 0.861 393 R CA 0.579 56.654 56.100 -0.040 0.000 0.588 393 R CB -2.174 28.107 30.300 -0.031 0.000 1.035 393 R HN 0.209 nan 8.270 nan 0.000 0.488 394 L N -0.538 120.623 121.223 -0.102 0.000 2.455 394 L HA 0.566 4.906 4.340 0.000 0.000 0.264 394 L C -0.151 176.610 176.870 -0.181 0.000 0.968 394 L CA -0.338 54.378 54.840 -0.207 0.000 0.827 394 L CB 2.392 44.347 42.059 -0.173 0.000 1.317 394 L HN 0.405 nan 8.230 nan 0.000 0.407 395 S N 1.504 117.050 115.700 -0.257 0.000 2.618 395 S HA 1.046 5.516 4.470 0.000 0.000 0.277 395 S C -0.805 173.654 174.600 -0.236 0.000 1.138 395 S CA -0.311 57.789 58.200 -0.166 0.000 0.844 395 S CB 2.145 65.285 63.200 -0.099 0.000 1.127 395 S HN 0.926 nan 8.310 nan 0.000 0.474 396 A N 0.288 123.027 122.820 -0.135 0.000 2.524 396 A HA 0.939 5.259 4.320 0.000 0.000 0.286 396 A C -1.115 176.390 177.584 -0.132 0.000 1.203 396 A CA -0.718 51.208 52.037 -0.185 0.000 0.736 396 A CB 1.665 20.646 19.000 -0.031 0.000 1.322 396 A HN 0.987 nan 8.150 nan 0.000 0.424 397 E N -0.658 119.404 120.200 -0.230 0.000 2.352 397 E HA 0.565 4.915 4.350 0.000 0.000 0.280 397 E C -1.567 174.921 176.600 -0.186 0.000 0.930 397 E CA -0.713 55.622 56.400 -0.108 0.000 0.765 397 E CB 1.807 31.513 29.700 0.009 0.000 1.219 397 E HN 0.600 nan 8.360 nan 0.000 0.434 398 R N 2.471 122.885 120.500 -0.144 0.000 2.502 398 R HA 0.625 4.965 4.340 0.000 0.000 0.298 398 R C -1.329 174.741 176.300 -0.383 0.000 1.018 398 R CA -0.276 55.650 56.100 -0.290 0.000 0.899 398 R CB 1.360 31.636 30.300 -0.039 0.000 1.181 398 R HN 0.496 nan 8.270 nan 0.000 0.444 399 G N 2.410 110.664 108.800 -0.910 0.000 2.600 399 G HA2 0.647 4.607 3.960 0.000 0.000 0.303 399 G HA3 0.647 4.607 3.960 0.000 0.000 0.303 399 G C -1.674 173.107 174.900 -0.197 0.000 1.253 399 G CA -0.757 44.062 45.100 -0.467 0.000 0.974 399 G HN 0.481 nan 8.290 nan 0.000 0.483 400 F N 0.822 120.720 119.950 -0.086 0.000 2.831 400 F HA 0.507 5.035 4.527 0.000 0.000 0.346 400 F C -1.603 174.125 175.800 -0.120 0.000 1.224 400 F CA -1.118 56.884 58.000 0.002 0.000 1.048 400 F CB 1.294 40.285 39.000 -0.016 0.000 1.339 400 F HN 0.278 nan 8.300 nan 0.000 0.514 401 F N 5.534 125.795 119.950 0.519 0.000 2.415 401 F HA 0.410 4.937 4.527 0.000 0.000 0.348 401 F C -0.320 175.657 175.800 0.294 0.000 1.119 401 F CA -0.564 57.564 58.000 0.213 0.000 1.069 401 F CB 0.686 39.905 39.000 0.365 0.000 1.124 401 F HN 0.279 nan 8.300 nan 0.000 0.472 402 Y N 0.921 121.335 120.300 0.191 0.000 2.260 402 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 402 Y C 0.642 176.656 175.900 0.190 0.000 1.317 402 Y CA -1.595 56.567 58.100 0.104 0.000 1.514 402 Y CB 0.185 38.608 38.460 -0.061 0.000 1.382 402 Y HN 0.372 nan 8.280 nan 0.000 0.581 403 R N 1.829 122.522 120.500 0.322 0.000 3.752 403 R HA -0.200 4.140 4.340 0.000 0.000 0.227 403 R C -0.230 176.187 176.300 0.195 0.000 0.592 403 R CA 0.713 56.942 56.100 0.214 0.000 0.981 403 R CB -1.746 28.635 30.300 0.135 0.000 0.973 403 R HN 0.701 nan 8.270 nan 0.000 0.330 404 N N -0.760 118.049 118.700 0.182 0.000 2.724 404 N HA -0.234 4.506 4.740 0.000 0.000 0.293 404 N C 0.093 175.704 175.510 0.169 0.000 1.090 404 N CA 1.063 54.200 53.050 0.145 0.000 0.793 404 N CB -0.823 37.716 38.487 0.086 0.000 0.958 404 N HN 0.764 nan 8.380 nan 0.000 0.575 405 G N -0.471 108.485 108.800 0.260 0.000 2.601 405 G HA2 0.815 4.775 3.960 0.000 0.000 0.317 405 G HA3 0.815 4.775 3.960 0.000 0.000 0.317 405 G C -0.538 174.564 174.900 0.338 0.000 1.246 405 G CA -1.089 44.196 45.100 0.308 0.000 1.012 405 G HN 0.398 nan 8.290 nan 0.000 0.494 406 I N -0.064 120.728 120.570 0.369 0.000 2.466 406 I HA 0.150 4.320 4.170 0.000 0.000 0.289 406 I C -1.365 175.003 176.117 0.418 0.000 1.026 406 I CA -0.774 60.681 61.300 0.259 0.000 1.078 406 I CB 2.386 40.479 38.000 0.154 0.000 1.249 406 I HN 0.404 nan 8.210 nan 0.000 0.429 407 Y N 6.608 126.859 120.300 -0.081 0.000 2.613 407 Y HA 0.150 4.700 4.550 0.000 0.000 0.354 407 Y C 0.992 176.955 175.900 0.104 0.000 1.063 407 Y CA -0.226 57.867 58.100 -0.012 0.000 1.384 407 Y CB 0.242 38.433 38.460 -0.449 0.000 1.199 407 Y HN 0.612 nan 8.280 nan 0.000 0.517 408 S N 7.961 123.917 115.700 0.427 0.000 2.711 408 S HA -0.047 4.423 4.470 0.000 0.000 0.320 408 S C -2.454 172.366 174.600 0.368 0.000 1.240 408 S CA -0.928 57.454 58.200 0.304 0.000 1.034 408 S CB 0.063 63.396 63.200 0.221 0.000 0.741 408 S HN 0.518 nan 8.310 nan 0.000 0.496 409 P HA 0.151 nan 4.420 nan 0.000 0.262 409 P C -0.452 177.030 177.300 0.303 0.000 1.199 409 P CA 0.483 63.708 63.100 0.208 0.000 0.763 409 P CB 0.199 31.975 31.700 0.127 0.000 0.790 410 H N 1.320 120.453 119.070 0.106 0.000 2.942 410 H HA 0.639 5.195 4.556 0.000 0.000 0.316 410 H C -1.655 173.789 175.328 0.194 0.000 1.323 410 H CA -1.050 55.074 56.048 0.127 0.000 1.144 410 H CB 0.887 30.675 29.762 0.044 0.000 1.866 410 H HN 0.559 nan 8.280 nan 0.000 0.545 411 W N 1.032 122.300 121.300 -0.054 0.000 2.957 411 W HA 0.496 5.156 4.660 0.000 0.000 0.336 411 W C -1.519 174.959 176.519 -0.068 0.000 1.087 411 W CA -0.874 56.382 57.345 -0.150 0.000 1.235 411 W CB 0.925 30.311 29.460 -0.123 0.000 1.399 411 W HN 0.357 nan 8.180 nan 0.000 0.480 412 N N 2.746 121.446 118.700 0.000 0.000 2.454 412 N HA -0.008 4.732 4.740 0.000 0.000 0.260 412 N C 0.883 176.296 175.510 -0.162 0.000 1.218 412 N CA 0.287 53.269 53.050 -0.113 0.000 0.904 412 N CB 2.053 40.490 38.487 -0.083 0.000 1.065 412 N HN 0.545 nan 8.380 nan 0.000 0.462 413 V N 3.028 122.676 119.914 -0.443 0.000 2.300 413 V HA -0.131 3.989 4.120 0.000 0.000 0.241 413 V C 1.442 177.327 176.094 -0.348 0.000 1.034 413 V CA 1.608 63.630 62.300 -0.463 0.000 1.021 413 V CB -0.373 30.849 31.823 -1.001 0.000 0.662 413 V HN 0.810 nan 8.190 nan 0.000 0.458 414 N N -0.009 118.408 118.700 -0.470 0.000 2.235 414 N HA 0.552 5.292 4.740 0.000 0.000 0.231 414 N C -0.176 175.184 175.510 -0.250 0.000 1.177 414 N CA 0.441 53.314 53.050 -0.294 0.000 0.874 414 N CB 0.983 39.318 38.487 -0.253 0.000 1.097 414 N HN 0.457 nan 8.380 nan 0.000 0.518 415 A N 0.208 122.866 122.820 -0.270 0.000 2.599 415 A HA 0.424 4.744 4.320 0.000 0.000 0.290 415 A C -1.640 175.781 177.584 -0.272 0.000 1.101 415 A CA -0.732 51.140 52.037 -0.275 0.000 0.674 415 A CB 0.962 19.830 19.000 -0.219 0.000 1.277 415 A HN 0.253 nan 8.150 nan 0.000 0.419 416 H N 0.245 119.230 119.070 -0.142 0.000 2.482 416 H HA 0.635 5.191 4.556 0.000 0.000 0.344 416 H C -0.423 174.799 175.328 -0.178 0.000 1.151 416 H CA 0.164 56.126 56.048 -0.144 0.000 1.300 416 H CB 1.840 31.527 29.762 -0.125 0.000 1.494 416 H HN 0.506 nan 8.280 nan 0.000 0.542 417 S N 2.223 117.892 115.700 -0.052 0.000 2.718 417 S HA 0.317 4.787 4.470 0.000 0.000 0.294 417 S C -0.849 173.615 174.600 -0.227 0.000 1.157 417 S CA -0.689 57.424 58.200 -0.146 0.000 1.121 417 S CB -0.073 63.038 63.200 -0.149 0.000 1.015 417 S HN 0.304 nan 8.310 nan 0.000 0.479 418 V N 5.941 125.732 119.914 -0.205 0.000 2.432 418 V HA 0.510 4.630 4.120 0.000 0.000 0.275 418 V C -0.089 175.798 176.094 -0.345 0.000 1.043 418 V CA -0.396 61.721 62.300 -0.306 0.000 0.925 418 V CB 1.490 33.170 31.823 -0.239 0.000 0.985 418 V HN 0.696 nan 8.190 nan 0.000 0.466 419 V N 5.104 124.682 119.914 -0.560 0.000 2.628 419 V HA 0.464 4.584 4.120 0.000 0.000 0.306 419 V C -1.043 174.912 176.094 -0.232 0.000 1.045 419 V CA -0.935 61.072 62.300 -0.488 0.000 0.905 419 V CB 1.834 33.092 31.823 -0.943 0.000 0.997 419 V HN 0.755 nan 8.190 nan 0.000 0.436 420 Y N 2.944 123.188 120.300 -0.093 0.000 2.326 420 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 420 Y C -0.270 175.689 175.900 0.098 0.000 0.962 420 Y CA -0.885 57.231 58.100 0.025 0.000 1.167 420 Y CB 1.777 40.289 38.460 0.087 0.000 1.148 420 Y HN 0.418 nan 8.280 nan 0.000 0.463 421 V N 9.080 128.737 119.914 -0.429 0.000 2.377 421 V HA -0.053 4.067 4.120 0.000 0.000 0.254 421 V C 1.384 177.188 176.094 -0.483 0.000 1.060 421 V CA 0.745 62.876 62.300 -0.282 0.000 1.068 421 V CB -0.603 31.230 31.823 0.015 0.000 1.113 421 V HN 0.913 nan 8.190 nan 0.000 0.484 422 I N 3.262 123.675 120.570 -0.262 0.000 2.394 422 I HA 0.004 4.174 4.170 0.000 0.000 0.251 422 I C 1.265 177.354 176.117 -0.047 0.000 1.136 422 I CA 1.080 62.339 61.300 -0.069 0.000 1.425 422 I CB -0.060 37.935 38.000 -0.009 0.000 1.079 422 I HN 0.532 nan 8.210 nan 0.000 0.425 423 R N -0.467 119.991 120.500 -0.070 0.000 2.858 423 R HA 0.437 4.777 4.340 0.000 0.000 0.252 423 R C -1.055 175.295 176.300 0.083 0.000 1.063 423 R CA 0.131 56.231 56.100 0.000 0.000 0.955 423 R CB 1.476 31.757 30.300 -0.032 0.000 1.259 423 R HN 0.252 nan 8.270 nan 0.000 0.477 424 G N 2.312 111.201 108.800 0.149 0.000 2.662 424 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 424 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 424 G C -1.287 173.790 174.900 0.294 0.000 1.271 424 G CA -0.776 44.471 45.100 0.245 0.000 0.816 424 G HN 0.552 nan 8.290 nan 0.000 0.608 425 N N -0.118 118.705 118.700 0.205 0.000 2.478 425 N HA 0.801 5.541 4.740 0.000 0.000 0.275 425 N C 0.108 175.536 175.510 -0.138 0.000 1.221 425 N CA 0.365 53.453 53.050 0.062 0.000 0.979 425 N CB 1.817 40.313 38.487 0.015 0.000 1.202 425 N HN 1.991 nan 8.380 nan 0.000 0.564 426 A N 0.584 123.183 122.820 -0.368 0.000 2.483 426 A HA 0.158 4.478 4.320 0.000 0.000 0.315 426 A C -0.729 176.548 177.584 -0.511 0.000 1.027 426 A CA -0.707 50.902 52.037 -0.714 0.000 0.996 426 A CB 0.547 18.339 19.000 -2.014 0.000 1.288 426 A HN 0.635 nan 8.150 nan 0.000 0.371 427 R N 1.953 122.241 120.500 -0.353 0.000 2.347 427 R HA 0.553 4.893 4.340 0.000 0.000 0.304 427 R C -0.968 175.134 176.300 -0.330 0.000 1.072 427 R CA 0.118 56.052 56.100 -0.277 0.000 0.980 427 R CB 0.550 30.742 30.300 -0.180 0.000 0.986 427 R HN 0.547 nan 8.270 nan 0.000 0.448 428 V N 4.656 124.362 119.914 -0.347 0.000 2.656 428 V HA 0.328 4.448 4.120 0.000 0.000 0.307 428 V C -0.693 175.240 176.094 -0.269 0.000 1.051 428 V CA -0.846 61.234 62.300 -0.366 0.000 0.893 428 V CB 2.009 33.467 31.823 -0.608 0.000 0.999 428 V HN 0.796 nan 8.190 nan 0.000 0.426 429 Q N 2.515 122.195 119.800 -0.200 0.000 2.304 429 Q HA 0.701 5.041 4.340 0.000 0.000 0.270 429 Q C -1.574 174.362 176.000 -0.107 0.000 1.035 429 Q CA -0.627 55.094 55.803 -0.137 0.000 0.781 429 Q CB 3.020 31.696 28.738 -0.103 0.000 1.261 429 Q HN 0.576 nan 8.270 nan 0.000 0.444 430 V N 2.893 122.765 119.914 -0.071 0.000 2.448 430 V HA 0.553 4.673 4.120 0.000 0.000 0.295 430 V C -0.216 175.890 176.094 0.020 0.000 1.025 430 V CA -0.773 61.516 62.300 -0.019 0.000 0.859 430 V CB 1.626 33.453 31.823 0.006 0.000 0.988 430 V HN 0.606 nan 8.190 nan 0.000 0.431 431 V N 2.571 122.502 119.914 0.028 0.000 2.864 431 V HA 0.830 4.950 4.120 0.000 0.000 0.314 431 V C -0.418 175.653 176.094 -0.039 0.000 1.073 431 V CA -0.667 61.633 62.300 -0.001 0.000 0.956 431 V CB 2.012 33.803 31.823 -0.054 0.000 1.023 431 V HN 0.918 nan 8.190 nan 0.000 0.435 432 N N 1.757 120.381 118.700 -0.126 0.000 2.725 432 N HA 0.327 5.067 4.740 0.000 0.000 0.312 432 N C 1.002 176.320 175.510 -0.319 0.000 1.295 432 N CA -0.186 52.623 53.050 -0.401 0.000 0.914 432 N CB 0.117 38.463 38.487 -0.235 0.000 1.177 432 N HN 0.796 nan 8.380 nan 0.000 0.601 433 E N -0.560 119.439 120.200 -0.334 0.000 2.187 433 E HA -0.278 4.072 4.350 0.000 0.000 0.199 433 E C -0.274 176.228 176.600 -0.163 0.000 1.004 433 E CA 1.409 57.669 56.400 -0.234 0.000 0.813 433 E CB -0.635 28.954 29.700 -0.185 0.000 0.736 433 E HN 0.536 nan 8.360 nan 0.000 0.468 434 N N 0.727 119.349 118.700 -0.130 0.000 2.378 434 N HA 0.116 4.856 4.740 0.000 0.000 0.243 434 N C 0.817 176.278 175.510 -0.081 0.000 1.137 434 N CA 0.671 53.666 53.050 -0.091 0.000 0.862 434 N CB 0.818 39.266 38.487 -0.066 0.000 1.116 434 N HN 0.444 nan 8.380 nan 0.000 0.499 435 G N 0.732 109.472 108.800 -0.100 0.000 2.216 435 G HA2 -0.284 3.676 3.960 0.000 0.000 0.269 435 G HA3 -0.284 3.676 3.960 0.000 0.000 0.269 435 G C -0.107 174.756 174.900 -0.061 0.000 0.981 435 G CA 0.463 45.514 45.100 -0.081 0.000 0.658 435 G HN 0.337 nan 8.290 nan 0.000 0.539 436 D N 0.720 121.087 120.400 -0.055 0.000 2.350 436 D HA 0.488 5.128 4.640 0.000 0.000 0.249 436 D C 0.707 176.990 176.300 -0.027 0.000 1.119 436 D CA 0.688 54.667 54.000 -0.036 0.000 0.886 436 D CB 1.267 42.051 40.800 -0.027 0.000 1.195 436 D HN 0.489 nan 8.370 nan 0.000 0.437 437 A N 3.349 126.154 122.820 -0.025 0.000 2.915 437 A HA 0.079 4.399 4.320 0.000 0.000 0.292 437 A C 1.560 179.137 177.584 -0.010 0.000 1.632 437 A CA -0.353 51.670 52.037 -0.022 0.000 1.337 437 A CB -0.826 18.152 19.000 -0.036 0.000 1.111 437 A HN 0.764 nan 8.150 nan 0.000 0.569 438 I N 1.219 121.798 120.570 0.016 0.000 2.479 438 I HA -0.140 4.030 4.170 0.000 0.000 0.258 438 I C 0.039 176.160 176.117 0.006 0.000 1.165 438 I CA 1.274 62.592 61.300 0.029 0.000 1.422 438 I CB 0.092 38.141 38.000 0.083 0.000 1.087 438 I HN 0.512 nan 8.210 nan 0.000 0.441 439 L N 0.652 121.866 121.223 -0.016 0.000 2.580 439 L HA 0.444 4.784 4.340 0.000 0.000 0.266 439 L C -1.677 175.141 176.870 -0.086 0.000 0.955 439 L CA -0.347 54.464 54.840 -0.048 0.000 0.886 439 L CB 1.492 43.521 42.059 -0.051 0.000 1.263 439 L HN -0.052 nan 8.230 nan 0.000 0.406 440 D N 3.973 124.319 120.400 -0.090 0.000 2.517 440 D HA 0.330 4.970 4.640 0.000 0.000 0.263 440 D C -0.929 175.303 176.300 -0.113 0.000 1.233 440 D CA 0.071 54.008 54.000 -0.106 0.000 0.849 440 D CB 0.709 41.464 40.800 -0.075 0.000 1.261 440 D HN 0.742 nan 8.370 nan 0.000 0.516 441 Q N 0.048 119.754 119.800 -0.157 0.000 2.882 441 Q HA 0.485 4.825 4.340 0.000 0.000 0.315 441 Q C -1.046 174.839 176.000 -0.193 0.000 1.004 441 Q CA -0.974 54.743 55.803 -0.143 0.000 0.777 441 Q CB 1.553 30.220 28.738 -0.117 0.000 1.506 441 Q HN 0.066 nan 8.270 nan 0.000 0.489 442 E N 1.605 121.712 120.200 -0.155 0.000 2.073 442 E HA 0.319 4.670 4.350 0.000 0.000 0.269 442 E C -0.504 176.002 176.600 -0.157 0.000 0.917 442 E CA -0.694 55.602 56.400 -0.173 0.000 0.757 442 E CB 1.521 31.152 29.700 -0.115 0.000 1.111 442 E HN 0.501 nan 8.360 nan 0.000 0.410 443 V N 1.817 121.593 119.914 -0.230 0.000 2.715 443 V HA 0.312 4.432 4.120 0.000 0.000 0.299 443 V C -0.172 175.925 176.094 0.005 0.000 1.054 443 V CA -0.389 61.834 62.300 -0.128 0.000 1.077 443 V CB 1.256 32.950 31.823 -0.215 0.000 0.972 443 V HN 0.707 nan 8.190 nan 0.000 0.484 444 Q N 1.834 121.677 119.800 0.071 0.000 2.359 444 Q HA 0.377 4.717 4.340 0.000 0.000 0.275 444 Q C -0.353 175.712 176.000 0.108 0.000 1.082 444 Q CA -0.846 55.016 55.803 0.097 0.000 0.849 444 Q CB 1.915 30.692 28.738 0.067 0.000 1.377 444 Q HN 0.952 nan 8.270 nan 0.000 0.452 445 Q N 0.267 120.123 119.800 0.093 0.000 2.310 445 Q HA 0.054 4.394 4.340 0.000 0.000 0.315 445 Q C 0.479 176.496 176.000 0.027 0.000 1.081 445 Q CA 1.561 57.386 55.803 0.035 0.000 0.981 445 Q CB -0.088 28.683 28.738 0.055 0.000 1.184 445 Q HN 0.856 nan 8.270 nan 0.000 0.389 446 G N 2.340 111.093 108.800 -0.078 0.000 2.268 446 G HA2 -0.299 3.662 3.960 0.000 0.000 0.240 446 G HA3 -0.299 3.662 3.960 0.000 0.000 0.240 446 G C -0.028 175.009 174.900 0.229 0.000 1.010 446 G CA 0.359 45.519 45.100 0.100 0.000 0.618 446 G HN 0.661 nan 8.290 nan 0.000 0.516 447 Q N 0.036 119.916 119.800 0.133 0.000 2.382 447 Q HA 0.654 4.994 4.340 0.000 0.000 0.229 447 Q C -0.387 175.759 176.000 0.244 0.000 1.006 447 Q CA -0.248 55.723 55.803 0.280 0.000 0.916 447 Q CB 1.570 30.441 28.738 0.222 0.000 1.235 447 Q HN 0.277 nan 8.270 nan 0.000 0.512 448 L N 3.370 124.762 121.223 0.282 0.000 2.406 448 L HA 0.546 4.886 4.340 0.000 0.000 0.272 448 L C -1.614 175.302 176.870 0.076 0.000 0.980 448 L CA -0.445 54.397 54.840 0.004 0.000 0.831 448 L CB 1.020 42.720 42.059 -0.598 0.000 1.253 448 L HN 0.711 nan 8.230 nan 0.000 0.406 449 F N 4.541 124.434 119.950 -0.096 0.000 2.620 449 F HA 0.785 5.312 4.527 0.000 0.000 0.320 449 F C -1.352 174.354 175.800 -0.157 0.000 1.069 449 F CA -1.163 56.781 58.000 -0.094 0.000 0.953 449 F CB 1.468 40.441 39.000 -0.045 0.000 1.322 449 F HN 0.251 nan 8.300 nan 0.000 0.479 450 I N 2.653 123.204 120.570 -0.031 0.000 2.498 450 I HA 0.427 4.597 4.170 0.000 0.000 0.290 450 I C -1.196 174.878 176.117 -0.072 0.000 1.032 450 I CA -1.225 59.961 61.300 -0.190 0.000 1.073 450 I CB 2.235 40.089 38.000 -0.242 0.000 1.251 450 I HN 0.495 nan 8.210 nan 0.000 0.426 451 V N 7.863 127.689 119.914 -0.146 0.000 2.277 451 V HA 0.269 4.389 4.120 0.000 0.000 0.269 451 V C -2.235 173.783 176.094 -0.128 0.000 1.036 451 V CA -1.793 60.444 62.300 -0.105 0.000 0.821 451 V CB 0.705 32.473 31.823 -0.092 0.000 1.052 451 V HN 0.546 nan 8.190 nan 0.000 0.462 452 P HA -0.016 nan 4.420 nan 0.000 0.266 452 P C 0.022 177.324 177.300 0.004 0.000 1.193 452 P CA 0.108 63.099 63.100 -0.181 0.000 0.770 452 P CB 0.447 31.664 31.700 -0.805 0.000 0.836 453 Q N 3.030 122.893 119.800 0.105 0.000 2.333 453 Q HA -0.138 4.202 4.340 0.000 0.000 0.299 453 Q C 0.469 176.565 176.000 0.161 0.000 1.067 453 Q CA 0.834 56.610 55.803 -0.045 0.000 0.943 453 Q CB -0.415 28.129 28.738 -0.323 0.000 1.233 453 Q HN 0.486 nan 8.270 nan 0.000 0.401 454 N N 0.376 119.171 118.700 0.158 0.000 2.951 454 N HA -0.252 4.488 4.740 0.000 0.000 0.218 454 N C -0.634 174.954 175.510 0.129 0.000 0.858 454 N CA 0.806 53.981 53.050 0.208 0.000 1.050 454 N CB -0.937 37.581 38.487 0.053 0.000 1.012 454 N HN 0.689 nan 8.380 nan 0.000 0.611 455 H N 0.212 119.280 119.070 -0.003 0.000 2.745 455 H HA 0.270 4.826 4.556 0.000 0.000 0.373 455 H C 1.044 176.351 175.328 -0.034 0.000 1.226 455 H CA 0.610 56.632 56.048 -0.043 0.000 1.435 455 H CB 0.559 30.300 29.762 -0.035 0.000 1.461 455 H HN 0.211 nan 8.280 nan 0.000 0.616 456 G N 0.299 109.115 108.800 0.027 0.000 2.356 456 G HA2 0.400 4.360 3.960 0.000 0.000 0.298 456 G HA3 0.400 4.360 3.960 0.000 0.000 0.298 456 G C -1.004 173.848 174.900 -0.080 0.000 1.145 456 G CA -0.340 44.748 45.100 -0.021 0.000 0.850 456 G HN 0.421 nan 8.290 nan 0.000 0.487 457 V N 3.962 123.754 119.914 -0.203 0.000 2.612 457 V HA 0.657 4.777 4.120 0.000 0.000 0.301 457 V C -1.071 174.891 176.094 -0.221 0.000 1.059 457 V CA -0.823 61.332 62.300 -0.243 0.000 0.886 457 V CB 1.441 33.067 31.823 -0.328 0.000 1.007 457 V HN 0.755 nan 8.190 nan 0.000 0.426 458 I N 5.557 126.047 120.570 -0.134 0.000 2.648 458 I HA 0.715 4.885 4.170 0.000 0.000 0.304 458 I C -0.459 175.575 176.117 -0.138 0.000 1.009 458 I CA 0.174 61.426 61.300 -0.080 0.000 1.114 458 I CB 2.064 40.031 38.000 -0.055 0.000 1.293 458 I HN 0.805 nan 8.210 nan 0.000 0.449 459 Q N 5.278 125.002 119.800 -0.127 0.000 2.327 459 Q HA 0.390 4.730 4.340 0.000 0.000 0.265 459 Q C -1.730 174.144 176.000 -0.210 0.000 0.993 459 Q CA -0.721 54.943 55.803 -0.231 0.000 0.885 459 Q CB 2.224 30.785 28.738 -0.294 0.000 1.379 459 Q HN 0.613 nan 8.270 nan 0.000 0.408 460 Q N 1.452 121.106 119.800 -0.243 0.000 2.304 460 Q HA 0.756 5.096 4.340 0.000 0.000 0.270 460 Q C -1.379 174.503 176.000 -0.197 0.000 1.035 460 Q CA -0.439 55.276 55.803 -0.148 0.000 0.781 460 Q CB 1.905 30.599 28.738 -0.074 0.000 1.261 460 Q HN 0.782 nan 8.270 nan 0.000 0.444 461 A N 2.574 125.355 122.820 -0.064 0.000 2.406 461 A HA 0.575 4.895 4.320 0.000 0.000 0.243 461 A C 0.605 178.208 177.584 0.031 0.000 1.082 461 A CA 0.477 52.526 52.037 0.020 0.000 0.786 461 A CB 0.202 19.384 19.000 0.304 0.000 1.029 461 A HN 0.923 nan 8.150 nan 0.000 0.495 462 G N -0.378 108.459 108.800 0.061 0.000 2.624 462 G HA2 0.206 4.166 3.960 0.000 0.000 0.217 462 G HA3 0.206 4.166 3.960 0.000 0.000 0.217 462 G C 0.639 175.606 174.900 0.111 0.000 1.506 462 G CA 0.137 45.275 45.100 0.062 0.000 1.072 462 G HN 0.716 nan 8.290 nan 0.000 0.568 463 N N -0.925 117.839 118.700 0.106 0.000 2.402 463 N HA -0.032 4.708 4.740 0.000 0.000 0.174 463 N C 2.038 177.639 175.510 0.151 0.000 1.027 463 N CA 0.474 53.592 53.050 0.112 0.000 0.891 463 N CB 0.199 38.734 38.487 0.081 0.000 1.016 463 N HN 0.213 nan 8.380 nan 0.000 0.439 464 Q N 0.493 120.394 119.800 0.167 0.000 2.444 464 Q HA 0.262 4.602 4.340 0.000 0.000 0.206 464 Q C 0.872 177.060 176.000 0.313 0.000 0.948 464 Q CA 0.100 56.026 55.803 0.205 0.000 0.946 464 Q CB 0.009 28.849 28.738 0.169 0.000 1.027 464 Q HN 0.395 nan 8.270 nan 0.000 0.513 465 G N 0.160 109.165 108.800 0.342 0.000 2.627 465 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 465 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 465 G C -1.292 173.943 174.900 0.559 0.000 1.331 465 G CA -0.475 44.930 45.100 0.508 0.000 0.891 465 G HN 0.152 nan 8.290 nan 0.000 0.539 466 F N 1.466 121.686 119.950 0.451 0.000 2.653 466 F HA 0.659 5.186 4.527 0.000 0.000 0.327 466 F C -0.550 175.465 175.800 0.357 0.000 1.195 466 F CA -0.956 57.251 58.000 0.345 0.000 0.993 466 F CB 1.869 41.061 39.000 0.321 0.000 1.259 466 F HN 0.576 nan 8.300 nan 0.000 0.478 467 E N 5.645 125.736 120.200 -0.182 0.000 2.187 467 E HA 0.509 4.859 4.350 0.000 0.000 0.268 467 E C -1.679 174.682 176.600 -0.399 0.000 0.896 467 E CA -0.745 55.428 56.400 -0.378 0.000 0.766 467 E CB 2.570 31.951 29.700 -0.533 0.000 1.142 467 E HN 0.543 nan 8.360 nan 0.000 0.408 468 Y N 0.657 120.703 120.300 -0.423 0.000 2.670 468 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 468 Y C -1.936 173.851 175.900 -0.189 0.000 1.185 468 Y CA -1.621 56.260 58.100 -0.366 0.000 1.053 468 Y CB 1.041 39.178 38.460 -0.539 0.000 1.298 468 Y HN 0.422 nan 8.280 nan 0.000 0.459 469 F N 1.974 121.806 119.950 -0.196 0.000 2.518 469 F HA 0.907 5.434 4.527 0.000 0.000 0.323 469 F C -1.167 174.647 175.800 0.022 0.000 1.129 469 F CA -1.121 56.706 58.000 -0.290 0.000 0.920 469 F CB 1.537 40.214 39.000 -0.539 0.000 1.160 469 F HN 0.936 nan 8.300 nan 0.000 0.440 470 A N 6.137 128.491 122.820 -0.775 0.000 2.318 470 A HA 0.648 4.968 4.320 0.000 0.000 0.324 470 A C -1.972 175.114 177.584 -0.830 0.000 1.170 470 A CA -0.495 51.212 52.037 -0.549 0.000 0.810 470 A CB 0.473 19.384 19.000 -0.147 0.000 1.198 470 A HN 0.763 nan 8.150 nan 0.000 0.484 471 F N 2.564 122.147 119.950 -0.612 0.000 2.361 471 F HA 0.527 5.054 4.527 0.000 0.000 0.364 471 F C -0.034 175.609 175.800 -0.262 0.000 1.117 471 F CA -0.299 57.475 58.000 -0.376 0.000 1.071 471 F CB 1.137 40.045 39.000 -0.153 0.000 1.188 471 F HN 0.480 nan 8.300 nan 0.000 0.464 472 K N 3.552 123.569 120.400 -0.637 0.000 2.274 472 K HA 0.216 4.536 4.320 0.000 0.000 0.262 472 K C 0.387 176.621 176.600 -0.609 0.000 0.961 472 K CA -0.516 55.488 56.287 -0.472 0.000 0.833 472 K CB 1.518 33.844 32.500 -0.290 0.000 1.102 472 K HN 0.656 nan 8.250 nan 0.000 0.436 473 T N 0.237 114.523 114.554 -0.447 0.000 3.802 473 T HA 0.069 4.419 4.350 0.000 0.000 0.243 473 T C 0.130 174.647 174.700 -0.305 0.000 0.934 473 T CA 0.116 61.930 62.100 -0.477 0.000 0.931 473 T CB -0.273 68.447 68.868 -0.247 0.000 1.167 473 T HN 0.387 nan 8.240 nan 0.000 0.655 474 E N -0.311 119.728 120.200 -0.269 0.000 2.429 474 E HA 0.267 4.617 4.350 0.000 0.000 0.280 474 E C 0.090 176.618 176.600 -0.121 0.000 1.068 474 E CA -0.677 55.635 56.400 -0.146 0.000 0.837 474 E CB 1.875 31.505 29.700 -0.118 0.000 1.357 474 E HN 0.403 nan 8.360 nan 0.000 0.455 475 E N 0.596 120.760 120.200 -0.060 0.000 3.744 475 E HA -0.014 4.336 4.350 0.000 0.000 0.519 475 E C 0.013 176.602 176.600 -0.018 0.000 0.605 475 E CA 0.198 56.573 56.400 -0.041 0.000 3.302 475 E CB -0.008 29.682 29.700 -0.017 0.000 1.647 475 E HN 0.247 nan 8.360 nan 0.000 0.425 476 N N 1.172 119.889 118.700 0.028 0.000 2.543 476 N HA 0.095 4.835 4.740 0.000 0.000 0.289 476 N C -0.960 174.644 175.510 0.157 0.000 1.223 476 N CA 0.158 53.261 53.050 0.088 0.000 1.080 476 N CB 0.303 38.867 38.487 0.130 0.000 1.450 476 N HN 0.270 nan 8.380 nan 0.000 0.501 477 A N 2.297 125.164 122.820 0.078 0.000 2.388 477 A HA 0.556 4.876 4.320 0.000 0.000 0.257 477 A C -0.032 177.660 177.584 0.180 0.000 1.095 477 A CA -0.308 51.764 52.037 0.058 0.000 0.791 477 A CB -0.044 18.912 19.000 -0.073 0.000 1.029 477 A HN 0.579 nan 8.150 nan 0.000 0.489 478 F N 0.673 120.586 119.950 -0.063 0.000 2.664 478 F HA 0.814 5.341 4.527 0.000 0.000 0.317 478 F C -0.670 175.072 175.800 -0.097 0.000 1.108 478 F CA -1.417 56.542 58.000 -0.067 0.000 0.957 478 F CB 1.351 40.312 39.000 -0.066 0.000 1.365 478 F HN 0.657 nan 8.300 nan 0.000 0.475 479 I N 0.077 120.687 120.570 0.066 0.000 2.846 479 I HA 0.591 4.761 4.170 0.000 0.000 0.307 479 I C -1.730 174.285 176.117 -0.170 0.000 1.053 479 I CA -0.817 60.417 61.300 -0.110 0.000 1.050 479 I CB 2.304 40.329 38.000 0.042 0.000 1.239 479 I HN 0.872 nan 8.210 nan 0.000 0.439 480 N N 2.361 120.729 118.700 -0.555 0.000 2.443 480 N HA 0.293 5.033 4.740 0.000 0.000 0.269 480 N C -0.887 174.341 175.510 -0.470 0.000 0.985 480 N CA -0.395 52.234 53.050 -0.702 0.000 0.921 480 N CB 1.512 39.076 38.487 -1.538 0.000 1.195 480 N HN 0.846 nan 8.380 nan 0.000 0.492 481 T N 2.486 116.987 114.554 -0.088 0.000 2.909 481 T HA 0.377 4.727 4.350 0.000 0.000 0.286 481 T C 0.263 175.101 174.700 0.230 0.000 1.002 481 T CA -0.531 61.647 62.100 0.129 0.000 1.074 481 T CB 0.527 69.465 68.868 0.118 0.000 0.984 481 T HN 0.425 nan 8.240 nan 0.000 0.495 482 L N 2.365 123.772 121.223 0.306 0.000 3.209 482 L HA 0.833 5.173 4.340 0.000 0.000 0.279 482 L C 0.114 177.131 176.870 0.244 0.000 1.301 482 L CA -0.749 54.316 54.840 0.375 0.000 1.004 482 L CB -0.191 42.133 42.059 0.442 0.000 1.402 482 L HN 0.686 nan 8.230 nan 0.000 0.577 483 A N -0.785 122.138 122.820 0.172 0.000 2.480 483 A HA 0.766 5.086 4.320 0.000 0.000 0.302 483 A C -0.012 177.620 177.584 0.080 0.000 1.151 483 A CA 0.197 52.298 52.037 0.107 0.000 0.907 483 A CB -0.120 18.942 19.000 0.105 0.000 1.487 483 A HN 0.955 nan 8.150 nan 0.000 0.396 484 G N 0.312 109.137 108.800 0.041 0.000 2.345 484 G HA2 0.315 4.275 3.960 0.000 0.000 0.285 484 G HA3 0.315 4.275 3.960 0.000 0.000 0.285 484 G C 0.231 175.124 174.900 -0.011 0.000 1.297 484 G CA -0.129 44.984 45.100 0.022 0.000 0.875 484 G HN 0.624 nan 8.290 nan 0.000 0.506 485 R N -0.861 119.634 120.500 -0.009 0.000 2.237 485 R HA 0.059 4.399 4.340 0.000 0.000 0.219 485 R C 1.042 177.328 176.300 -0.023 0.000 1.080 485 R CA 1.754 57.842 56.100 -0.020 0.000 0.995 485 R CB -0.140 30.156 30.300 -0.007 0.000 0.875 485 R HN 0.415 nan 8.270 nan 0.000 0.462 486 T N -0.610 113.939 114.554 -0.007 0.000 3.339 486 T HA 0.082 4.432 4.350 0.000 0.000 0.292 486 T C -0.059 174.657 174.700 0.027 0.000 1.012 486 T CA -0.255 61.845 62.100 0.000 0.000 0.937 486 T CB 0.749 69.617 68.868 0.000 0.000 1.164 486 T HN 0.149 nan 8.240 nan 0.000 0.509 487 S N 0.945 116.662 115.700 0.029 0.000 2.593 487 S HA 0.357 4.827 4.470 0.000 0.000 0.269 487 S C 1.204 175.878 174.600 0.124 0.000 1.334 487 S CA -0.783 57.475 58.200 0.096 0.000 1.015 487 S CB 0.454 63.705 63.200 0.084 0.000 0.912 487 S HN 0.306 nan 8.310 nan 0.000 0.541 488 F N 2.577 122.588 119.950 0.102 0.000 2.095 488 F HA -0.071 4.457 4.527 0.000 0.000 0.298 488 F C 1.620 177.484 175.800 0.107 0.000 1.104 488 F CA 1.560 59.652 58.000 0.153 0.000 1.232 488 F CB -0.703 38.484 39.000 0.312 0.000 0.987 488 F HN 0.580 nan 8.300 nan 0.000 0.475 489 L N 0.426 121.418 121.223 -0.385 0.000 2.013 489 L HA -0.255 4.085 4.340 0.000 0.000 0.212 489 L C 2.733 179.399 176.870 -0.340 0.000 1.073 489 L CA 1.989 56.528 54.840 -0.502 0.000 0.753 489 L CB -0.839 41.133 42.059 -0.145 0.000 0.890 489 L HN 0.162 nan 8.230 nan 0.000 0.432 490 R N 0.044 120.402 120.500 -0.236 0.000 2.341 490 R HA -0.112 4.229 4.340 0.000 0.000 0.213 490 R C 1.979 178.171 176.300 -0.181 0.000 1.082 490 R CA 0.910 56.854 56.100 -0.259 0.000 1.017 490 R CB -0.033 30.110 30.300 -0.261 0.000 0.860 490 R HN 0.391 nan 8.270 nan 0.000 0.473 491 A N 0.111 122.827 122.820 -0.173 0.000 2.044 491 A HA 0.195 4.515 4.320 0.000 0.000 0.213 491 A C 0.696 178.212 177.584 -0.114 0.000 1.169 491 A CA -0.023 51.953 52.037 -0.101 0.000 0.724 491 A CB 0.177 19.159 19.000 -0.030 0.000 0.840 491 A HN 0.168 nan 8.150 nan 0.000 0.463 492 L N 1.832 122.927 121.223 -0.214 0.000 2.397 492 L HA 0.260 4.600 4.340 0.000 0.000 0.271 492 L C -2.083 174.737 176.870 -0.083 0.000 1.148 492 L CA -1.975 52.771 54.840 -0.156 0.000 0.825 492 L CB 0.431 42.346 42.059 -0.240 0.000 1.117 492 L HN 0.125 nan 8.230 nan 0.000 0.456 493 P HA 0.015 nan 4.420 nan 0.000 0.270 493 P C -0.252 177.047 177.300 -0.000 0.000 1.223 493 P CA -0.344 62.751 63.100 -0.008 0.000 0.785 493 P CB 1.008 32.707 31.700 -0.001 0.000 0.923 494 D N 1.376 121.791 120.400 0.026 0.000 2.156 494 D HA -0.200 4.441 4.640 0.000 0.000 0.190 494 D C 1.755 178.070 176.300 0.026 0.000 0.998 494 D CA 1.668 55.691 54.000 0.039 0.000 0.842 494 D CB -0.460 40.371 40.800 0.052 0.000 0.974 494 D HN 0.546 nan 8.370 nan 0.000 0.447 495 E N 0.208 120.418 120.200 0.017 0.000 2.171 495 E HA -0.159 4.191 4.350 0.000 0.000 0.197 495 E C 2.143 178.740 176.600 -0.006 0.000 0.997 495 E CA 0.516 56.921 56.400 0.009 0.000 0.810 495 E CB -0.119 29.584 29.700 0.005 0.000 0.738 495 E HN 0.073 nan 8.360 nan 0.000 0.467 496 V N 1.033 120.938 119.914 -0.015 0.000 2.515 496 V HA -0.203 3.917 4.120 0.000 0.000 0.250 496 V C 2.070 178.126 176.094 -0.064 0.000 1.058 496 V CA 1.205 63.482 62.300 -0.040 0.000 1.064 496 V CB -0.158 31.644 31.823 -0.036 0.000 0.675 496 V HN 0.236 nan 8.190 nan 0.000 0.461 497 L N -0.193 121.018 121.223 -0.019 0.000 1.994 497 L HA -0.105 4.235 4.340 0.000 0.000 0.208 497 L C 2.743 179.658 176.870 0.075 0.000 1.071 497 L CA 1.786 56.656 54.840 0.050 0.000 0.745 497 L CB -0.752 41.371 42.059 0.107 0.000 0.892 497 L HN 0.436 nan 8.230 nan 0.000 0.431 498 A N 0.059 122.915 122.820 0.061 0.000 1.841 498 A HA -0.255 4.065 4.320 0.000 0.000 0.216 498 A C 1.983 179.573 177.584 0.010 0.000 1.199 498 A CA 2.016 54.091 52.037 0.063 0.000 0.621 498 A CB -0.888 18.138 19.000 0.043 0.000 0.835 498 A HN 0.480 nan 8.150 nan 0.000 0.445 499 N N 0.129 118.814 118.700 -0.026 0.000 2.334 499 N HA -0.164 4.576 4.740 0.000 0.000 0.187 499 N C 1.637 177.082 175.510 -0.107 0.000 1.016 499 N CA 1.400 54.421 53.050 -0.049 0.000 0.879 499 N CB -0.268 38.192 38.487 -0.044 0.000 0.965 499 N HN 0.548 nan 8.380 nan 0.000 0.438 500 A N -0.831 121.857 122.820 -0.220 0.000 2.044 500 A HA 0.060 4.380 4.320 0.000 0.000 0.213 500 A C 1.135 178.431 177.584 -0.480 0.000 1.169 500 A CA 0.400 52.187 52.037 -0.417 0.000 0.724 500 A CB -0.106 18.499 19.000 -0.658 0.000 0.840 500 A HN 0.326 nan 8.150 nan 0.000 0.463 501 Y N -0.745 119.567 120.300 0.019 0.000 2.481 501 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 501 Y C -0.011 175.897 175.900 0.013 0.000 1.151 501 Y CA -0.220 57.891 58.100 0.018 0.000 1.238 501 Y CB 0.256 38.730 38.460 0.023 0.000 1.179 501 Y HN 0.333 nan 8.280 nan 0.000 0.524 502 Q N 1.465 121.323 119.800 0.096 0.000 2.453 502 Q HA -0.192 4.149 4.340 0.000 0.000 0.350 502 Q C -0.611 175.440 176.000 0.084 0.000 1.447 502 Q CA 0.837 56.679 55.803 0.065 0.000 0.968 502 Q CB -1.971 26.796 28.738 0.049 0.000 1.175 502 Q HN 0.721 nan 8.270 nan 0.000 0.354 503 I N -3.837 116.788 120.570 0.091 0.000 3.174 503 I HA 0.670 4.840 4.170 0.000 0.000 0.313 503 I C 0.026 176.178 176.117 0.059 0.000 1.155 503 I CA -1.336 60.012 61.300 0.080 0.000 0.977 503 I CB 2.068 40.131 38.000 0.104 0.000 1.248 503 I HN 0.012 nan 8.210 nan 0.000 0.453 504 S N 1.348 117.076 115.700 0.047 0.000 2.566 504 S HA 0.189 4.659 4.470 0.000 0.000 0.280 504 S C 1.492 176.118 174.600 0.043 0.000 1.343 504 S CA 0.217 58.439 58.200 0.038 0.000 1.036 504 S CB 1.049 64.268 63.200 0.031 0.000 0.866 504 S HN 0.851 nan 8.310 nan 0.000 0.526 505 R N 1.493 122.014 120.500 0.035 0.000 2.152 505 R HA -0.103 4.237 4.340 0.000 0.000 0.232 505 R C 1.934 178.259 176.300 0.043 0.000 1.117 505 R CA 2.043 58.166 56.100 0.038 0.000 0.981 505 R CB -1.389 28.927 30.300 0.027 0.000 0.870 505 R HN 0.898 nan 8.270 nan 0.000 0.451 506 E N 0.184 120.405 120.200 0.036 0.000 2.016 506 E HA -0.219 4.131 4.350 0.000 0.000 0.190 506 E C 2.284 178.912 176.600 0.047 0.000 0.985 506 E CA 1.173 57.595 56.400 0.036 0.000 0.802 506 E CB -0.139 29.576 29.700 0.025 0.000 0.762 506 E HN 0.704 nan 8.360 nan 0.000 0.448 507 Q N 0.124 119.949 119.800 0.042 0.000 2.156 507 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 507 Q C 2.248 178.279 176.000 0.052 0.000 0.995 507 Q CA 1.809 57.636 55.803 0.041 0.000 0.877 507 Q CB -0.362 28.398 28.738 0.037 0.000 0.920 507 Q HN 0.456 nan 8.270 nan 0.000 0.416 508 A N 1.206 124.068 122.820 0.069 0.000 1.883 508 A HA -0.271 4.049 4.320 0.000 0.000 0.217 508 A C 1.989 179.627 177.584 0.091 0.000 1.186 508 A CA 1.845 53.931 52.037 0.081 0.000 0.624 508 A CB -0.543 18.511 19.000 0.090 0.000 0.822 508 A HN 0.292 nan 8.150 nan 0.000 0.444 509 R N -0.715 119.858 120.500 0.122 0.000 2.091 509 R HA -0.194 4.147 4.340 0.000 0.000 0.238 509 R C 2.518 178.943 176.300 0.208 0.000 1.136 509 R CA 1.813 58.043 56.100 0.218 0.000 0.959 509 R CB -0.444 29.941 30.300 0.142 0.000 0.856 509 R HN 0.702 nan 8.270 nan 0.000 0.437 510 Q N 0.572 120.439 119.800 0.111 0.000 2.030 510 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 510 Q C 2.253 178.284 176.000 0.052 0.000 0.986 510 Q CA 1.525 57.376 55.803 0.080 0.000 0.843 510 Q CB -0.198 28.567 28.738 0.045 0.000 0.904 510 Q HN 0.344 nan 8.270 nan 0.000 0.420 511 L N 0.444 121.679 121.223 0.022 0.000 2.043 511 L HA -0.282 4.058 4.340 0.000 0.000 0.212 511 L C 2.363 179.201 176.870 -0.053 0.000 1.075 511 L CA 1.448 56.275 54.840 -0.022 0.000 0.752 511 L CB -0.326 41.707 42.059 -0.044 0.000 0.891 511 L HN 0.196 nan 8.230 nan 0.000 0.432 512 K N -0.614 119.736 120.400 -0.083 0.000 1.975 512 K HA -0.114 4.206 4.320 0.000 0.000 0.210 512 K C 1.308 177.690 176.600 -0.363 0.000 1.041 512 K CA 1.444 57.541 56.287 -0.317 0.000 0.942 512 K CB -0.191 31.955 32.500 -0.589 0.000 0.729 512 K HN 0.200 nan 8.250 nan 0.000 0.439 513 Y N 0.494 120.794 120.300 -0.000 0.000 2.645 513 Y HA 0.178 4.728 4.550 0.000 0.000 0.307 513 Y C 0.034 175.935 175.900 0.002 0.000 1.151 513 Y CA -0.472 57.629 58.100 0.001 0.000 1.291 513 Y CB -0.113 38.346 38.460 -0.001 0.000 1.135 513 Y HN -0.036 nan 8.280 nan 0.000 0.523 514 N N 1.804 120.564 118.700 0.099 0.000 3.271 514 N HA 0.227 4.967 4.740 0.000 0.000 0.303 514 N C -0.265 175.270 175.510 0.042 0.000 1.415 514 N CA -0.104 52.986 53.050 0.068 0.000 1.159 514 N CB 0.082 38.599 38.487 0.049 0.000 1.432 514 N HN 0.131 nan 8.380 nan 0.000 0.521 515 R N -0.527 120.000 120.500 0.045 0.000 2.764 515 R HA 0.206 4.546 4.340 0.000 0.000 0.276 515 R C -0.419 175.896 176.300 0.024 0.000 1.021 515 R CA -0.401 55.715 56.100 0.028 0.000 0.870 515 R CB 0.854 31.165 30.300 0.018 0.000 1.293 515 R HN 0.388 nan 8.270 nan 0.000 0.469 516 Q N 0.236 120.042 119.800 0.011 0.000 3.036 516 Q HA 0.425 4.765 4.340 0.000 0.000 0.195 516 Q C -0.483 175.513 176.000 -0.006 0.000 1.139 516 Q CA -0.482 55.320 55.803 -0.002 0.000 0.544 516 Q CB 0.129 28.856 28.738 -0.018 0.000 4.824 516 Q HN 0.261 nan 8.270 nan 0.000 0.325 517 E N 1.737 121.922 120.200 -0.024 0.000 2.344 517 E HA 0.104 4.454 4.350 0.000 0.000 0.270 517 E C -0.934 175.656 176.600 -0.016 0.000 1.021 517 E CA 0.241 56.625 56.400 -0.027 0.000 0.887 517 E CB 0.813 30.482 29.700 -0.052 0.000 0.997 517 E HN 0.501 nan 8.360 nan 0.000 0.429 518 T N 4.949 119.501 114.554 -0.005 0.000 2.937 518 T HA 0.225 4.575 4.350 0.000 0.000 0.316 518 T C 0.181 174.883 174.700 0.003 0.000 1.079 518 T CA 0.372 62.481 62.100 0.016 0.000 1.131 518 T CB -0.226 68.653 68.868 0.019 0.000 1.000 518 T HN 0.565 nan 8.240 nan 0.000 0.549 519 I N 1.543 122.133 120.570 0.034 0.000 8.102 519 I HA -0.130 4.040 4.170 0.000 0.000 0.126 519 I C 0.272 176.362 176.117 -0.044 0.000 1.850 519 I CA 0.390 61.685 61.300 -0.008 0.000 2.038 519 I CB -1.324 36.628 38.000 -0.080 0.000 3.769 519 I HN 1.216 nan 8.210 nan 0.000 0.169 520 A N 4.870 127.719 122.820 0.049 0.000 2.089 520 A HA -0.086 4.234 4.320 0.000 0.000 0.260 520 A C -0.411 177.172 177.584 -0.002 0.000 1.378 520 A CA 0.812 52.832 52.037 -0.028 0.000 0.714 520 A CB -1.430 17.329 19.000 -0.403 0.000 1.180 520 A HN 0.820 nan 8.150 nan 0.000 0.304 521 L N 1.655 122.954 121.223 0.127 0.000 2.331 521 L HA 0.792 5.132 4.340 0.000 0.000 0.275 521 L C 0.936 177.856 176.870 0.083 0.000 1.022 521 L CA -0.252 54.633 54.840 0.075 0.000 0.812 521 L CB 2.118 44.235 42.059 0.096 0.000 1.257 521 L HN 0.877 nan 8.230 nan 0.000 0.435 522 S N -0.178 115.545 115.700 0.039 0.000 2.578 522 S HA 0.500 4.970 4.470 0.000 0.000 0.283 522 S C 0.194 174.826 174.600 0.054 0.000 1.195 522 S CA -0.756 57.472 58.200 0.047 0.000 1.050 522 S CB 1.531 64.738 63.200 0.012 0.000 1.012 522 S HN 0.750 nan 8.310 nan 0.000 0.511 523 S N 0.000 115.739 115.700 0.064 0.000 2.498 523 S HA 0.000 4.470 4.470 0.000 0.000 0.327 523 S CA 0.000 58.232 58.200 0.053 0.000 1.107 523 S CB 0.000 63.234 63.200 0.056 0.000 0.593 523 S HN 0.000 nan 8.310 nan 0.000 0.517