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 3inj_1_D DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT EVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.564 177.584 -0.034 0.000 1.274 7 A CA 0.000 52.040 52.037 0.005 0.000 0.836 7 A CB 0.000 19.015 19.000 0.025 0.000 0.831 8 V N 3.831 123.693 119.914 -0.086 0.000 2.409 8 V HA 0.557 4.669 4.120 -0.014 0.000 0.291 8 V C -1.806 174.182 176.094 -0.176 0.000 1.020 8 V CA -1.429 60.711 62.300 -0.265 0.000 0.848 8 V CB 1.539 33.229 31.823 -0.222 0.000 0.990 8 V HN 0.800 nan 8.190 nan 0.000 0.430 9 P HA 0.181 nan 4.420 nan 0.000 0.267 9 P C -0.191 177.121 177.300 0.020 0.000 1.200 9 P CA -0.046 63.018 63.100 -0.061 0.000 0.772 9 P CB 0.703 32.391 31.700 -0.019 0.000 0.855 10 A N 5.048 127.869 122.820 0.002 0.000 2.511 10 A HA 0.370 4.681 4.320 -0.014 0.000 0.242 10 A C -1.694 175.815 177.584 -0.126 0.000 1.069 10 A CA -0.819 51.194 52.037 -0.040 0.000 0.763 10 A CB -1.047 17.926 19.000 -0.046 0.000 1.001 10 A HN 0.461 nan 8.150 nan 0.000 0.498 11 P HA 0.152 nan 4.420 nan 0.000 0.282 11 P C -0.785 176.305 177.300 -0.350 0.000 1.249 11 P CA -0.729 62.045 63.100 -0.544 0.000 0.806 11 P CB 0.690 31.730 31.700 -1.100 0.000 0.984 12 N N 1.933 120.478 118.700 -0.259 0.000 2.402 12 N HA 0.006 4.738 4.740 -0.014 0.000 0.252 12 N C 0.845 176.053 175.510 -0.504 0.000 1.118 12 N CA 0.253 53.147 53.050 -0.259 0.000 0.945 12 N CB 0.334 38.763 38.487 -0.096 0.000 1.147 12 N HN 0.267 nan 8.380 nan 0.000 0.495 13 Q N 1.999 121.384 119.800 -0.691 0.000 2.436 13 Q HA -0.049 4.282 4.340 -0.014 0.000 0.209 13 Q C -0.259 175.336 176.000 -0.675 0.000 0.965 13 Q CA 0.924 56.005 55.803 -1.203 0.000 0.910 13 Q CB 0.238 28.439 28.738 -0.895 0.000 0.980 13 Q HN 0.672 nan 8.270 nan 0.000 0.491 14 Q N 0.998 120.583 119.800 -0.358 0.000 3.300 14 Q HA 0.266 4.598 4.340 -0.014 0.000 0.271 14 Q C -2.475 173.455 176.000 -0.116 0.000 0.926 14 Q CA -1.501 54.188 55.803 -0.189 0.000 0.788 14 Q CB 1.298 29.948 28.738 -0.146 0.000 1.385 14 Q HN 0.074 nan 8.270 nan 0.000 0.424 15 P HA -0.057 nan 4.420 nan 0.000 0.271 15 P C -0.275 177.041 177.300 0.026 0.000 1.218 15 P CA -0.042 63.076 63.100 0.030 0.000 0.780 15 P CB 1.079 32.781 31.700 0.004 0.000 0.901 16 E N 1.103 121.324 120.200 0.035 0.000 2.383 16 E HA 0.185 4.526 4.350 -0.014 0.000 0.264 16 E C -0.824 175.633 176.600 -0.237 0.000 1.050 16 E CA -0.552 55.717 56.400 -0.219 0.000 0.896 16 E CB 0.616 30.020 29.700 -0.493 0.000 0.982 16 E HN 0.128 nan 8.360 nan 0.000 0.424 17 V N 5.669 125.394 119.914 -0.315 0.000 2.370 17 V HA 0.140 4.251 4.120 -0.014 0.000 0.279 17 V C -0.031 175.862 176.094 -0.334 0.000 1.029 17 V CA -0.189 62.007 62.300 -0.174 0.000 0.870 17 V CB 0.904 32.666 31.823 -0.101 0.000 0.984 17 V HN 0.699 nan 8.190 nan 0.000 0.451 18 F N 1.621 121.604 119.950 0.054 0.000 2.694 18 F HA 0.282 4.800 4.527 -0.015 0.000 0.292 18 F C 0.900 176.592 175.800 -0.180 0.000 1.121 18 F CA -0.059 57.930 58.000 -0.017 0.000 1.352 18 F CB 0.404 39.449 39.000 0.076 0.000 1.107 18 F HN 0.380 nan 8.300 nan 0.000 0.597 19 C N 1.838 121.114 119.300 -0.040 0.000 2.446 19 C HA 0.422 4.873 4.460 -0.014 0.000 0.329 19 C C 0.195 175.001 174.990 -0.307 0.000 1.166 19 C CA -0.885 57.851 59.018 -0.471 0.000 1.341 19 C CB 0.665 28.088 27.740 -0.529 0.000 1.970 19 C HN 0.521 nan 8.230 nan 0.000 0.452 20 N N 1.113 119.613 118.700 -0.334 0.000 2.286 20 N HA 0.074 4.806 4.740 -0.014 0.000 0.245 20 N C -0.414 175.082 175.510 -0.025 0.000 1.363 20 N CA -0.262 52.709 53.050 -0.133 0.000 0.822 20 N CB 0.068 38.477 38.487 -0.130 0.000 1.345 20 N HN 0.781 nan 8.380 nan 0.000 0.494 21 Q N -0.051 119.794 119.800 0.075 0.000 2.852 21 Q HA 0.576 4.908 4.340 -0.014 0.000 0.262 21 Q C -0.363 175.989 176.000 0.586 0.000 1.051 21 Q CA -0.981 55.023 55.803 0.335 0.000 0.894 21 Q CB 1.878 30.854 28.738 0.395 0.000 1.381 21 Q HN 0.126 nan 8.270 nan 0.000 0.501 22 I N 1.133 122.002 120.570 0.498 0.000 2.474 22 I HA 0.148 4.309 4.170 -0.014 0.000 0.287 22 I C -0.749 175.597 176.117 0.383 0.000 1.048 22 I CA -0.065 61.471 61.300 0.394 0.000 1.383 22 I CB 0.451 38.599 38.000 0.246 0.000 1.412 22 I HN 0.385 nan 8.210 nan 0.000 0.531 23 F N 7.989 127.932 119.950 -0.012 0.000 2.347 23 F HA 0.619 5.137 4.527 -0.014 0.000 0.366 23 F C -0.642 175.023 175.800 -0.225 0.000 1.107 23 F CA -0.411 57.368 58.000 -0.367 0.000 1.058 23 F CB 0.422 39.035 39.000 -0.644 0.000 1.236 23 F HN 0.156 nan 8.300 nan 0.000 0.456 24 I N 5.099 125.331 120.570 -0.563 0.000 2.686 24 I HA 0.235 4.396 4.170 -0.014 0.000 0.295 24 I C -0.299 175.527 176.117 -0.485 0.000 1.114 24 I CA -1.196 59.819 61.300 -0.476 0.000 1.038 24 I CB 1.902 39.620 38.000 -0.469 0.000 1.238 24 I HN 0.441 nan 8.210 nan 0.000 0.420 25 N N 4.399 122.860 118.700 -0.399 0.000 2.708 25 N HA -0.259 4.472 4.740 -0.014 0.000 0.251 25 N C -0.037 175.228 175.510 -0.407 0.000 1.017 25 N CA 1.306 54.178 53.050 -0.297 0.000 0.742 25 N CB -1.098 37.299 38.487 -0.149 0.000 0.943 25 N HN 0.915 nan 8.380 nan 0.000 0.539 26 N N -1.672 116.554 118.700 -0.790 0.000 2.741 26 N HA -0.243 4.488 4.740 -0.014 0.000 0.250 26 N C -0.967 174.152 175.510 -0.653 0.000 1.115 26 N CA 1.206 53.810 53.050 -0.743 0.000 0.724 26 N CB -0.408 37.968 38.487 -0.186 0.000 1.090 26 N HN 0.624 nan 8.380 nan 0.000 0.558 27 E N -0.983 118.717 120.200 -0.834 0.000 2.393 27 E HA 0.414 4.755 4.350 -0.014 0.000 0.273 27 E C -1.150 175.124 176.600 -0.542 0.000 0.918 27 E CA -0.686 55.414 56.400 -0.500 0.000 0.773 27 E CB 1.143 30.665 29.700 -0.297 0.000 1.275 27 E HN 0.140 nan 8.360 nan 0.000 0.451 28 W N 1.892 123.129 121.300 -0.106 0.000 2.335 28 W HA 0.329 4.980 4.660 -0.015 0.000 0.307 28 W C 0.127 176.549 176.519 -0.162 0.000 1.117 28 W CA -0.315 57.041 57.345 0.019 0.000 1.228 28 W CB 0.830 30.340 29.460 0.083 0.000 1.240 28 W HN 0.277 nan 8.180 nan 0.000 0.468 29 H N 2.052 121.277 119.070 0.259 0.000 2.622 29 H HA 0.226 4.773 4.556 -0.015 0.000 0.363 29 H C -0.482 174.952 175.328 0.176 0.000 1.151 29 H CA -1.007 55.135 56.048 0.156 0.000 1.184 29 H CB 1.888 31.695 29.762 0.075 0.000 1.643 29 H HN 0.262 nan 8.280 nan 0.000 0.531 30 D N 0.815 121.357 120.400 0.236 0.000 2.358 30 D HA 0.233 4.864 4.640 -0.014 0.000 0.244 30 D C 0.453 176.860 176.300 0.178 0.000 1.163 30 D CA -0.395 53.714 54.000 0.181 0.000 0.945 30 D CB 1.089 41.962 40.800 0.122 0.000 1.152 30 D HN 0.597 nan 8.370 nan 0.000 0.451 31 A N 0.698 123.610 122.820 0.154 0.000 2.520 31 A HA 0.069 4.381 4.320 -0.014 0.000 0.235 31 A C 1.584 179.232 177.584 0.107 0.000 1.065 31 A CA -0.435 51.683 52.037 0.135 0.000 0.764 31 A CB 0.256 19.340 19.000 0.141 0.000 1.002 31 A HN 0.421 nan 8.150 nan 0.000 0.502 32 V N 2.459 122.426 119.914 0.088 0.000 2.380 32 V HA -0.276 3.835 4.120 -0.014 0.000 0.251 32 V C 2.693 178.825 176.094 0.064 0.000 1.063 32 V CA 2.835 65.177 62.300 0.070 0.000 1.055 32 V CB -0.847 31.008 31.823 0.054 0.000 0.657 32 V HN 1.142 nan 8.190 nan 0.000 0.455 33 S N -1.337 114.404 115.700 0.067 0.000 2.527 33 S HA -0.073 4.388 4.470 -0.014 0.000 0.222 33 S C 1.268 175.905 174.600 0.061 0.000 0.985 33 S CA 0.206 58.441 58.200 0.058 0.000 0.921 33 S CB -0.027 63.208 63.200 0.058 0.000 0.772 33 S HN 0.509 nan 8.310 nan 0.000 0.529 34 R N -0.104 120.440 120.500 0.073 0.000 3.954 34 R HA -0.098 4.233 4.340 -0.014 0.000 0.422 34 R C -0.635 175.710 176.300 0.075 0.000 1.091 34 R CA 1.125 57.267 56.100 0.071 0.000 1.168 34 R CB -2.402 27.930 30.300 0.054 0.000 1.752 34 R HN 0.592 nan 8.270 nan 0.000 0.547 35 K N 1.401 121.854 120.400 0.090 0.000 2.295 35 K HA 0.244 4.556 4.320 -0.014 0.000 0.270 35 K C 0.879 177.562 176.600 0.139 0.000 1.011 35 K CA 0.828 57.178 56.287 0.105 0.000 0.953 35 K CB 0.648 33.213 32.500 0.108 0.000 0.956 35 K HN 0.295 nan 8.250 nan 0.000 0.477 36 T N -0.960 113.674 114.554 0.134 0.000 2.896 36 T HA 0.678 5.019 4.350 -0.014 0.000 0.297 36 T C -0.820 174.008 174.700 0.214 0.000 1.108 36 T CA -1.051 61.121 62.100 0.121 0.000 1.004 36 T CB 0.751 69.619 68.868 0.001 0.000 1.159 36 T HN 0.459 nan 8.240 nan 0.000 0.499 37 F N -0.635 119.401 119.950 0.143 0.000 2.563 37 F HA 0.846 5.364 4.527 -0.015 0.000 0.316 37 F C -3.048 172.822 175.800 0.117 0.000 1.076 37 F CA -3.035 55.073 58.000 0.179 0.000 0.921 37 F CB 1.489 40.722 39.000 0.388 0.000 1.209 37 F HN 0.375 nan 8.300 nan 0.000 0.462 38 P HA 0.152 nan 4.420 nan 0.000 0.280 38 P C -0.721 176.659 177.300 0.133 0.000 1.244 38 P CA -0.058 63.080 63.100 0.064 0.000 0.784 38 P CB 1.831 33.582 31.700 0.085 0.000 0.913 39 T N 1.802 116.372 114.554 0.027 0.000 2.859 39 T HA 0.430 4.771 4.350 -0.014 0.000 0.281 39 T C -0.573 174.144 174.700 0.029 0.000 1.005 39 T CA -0.534 61.603 62.100 0.062 0.000 1.025 39 T CB 0.530 69.421 68.868 0.038 0.000 0.977 39 T HN 0.077 nan 8.240 nan 0.000 0.458 40 V N 4.976 124.908 119.914 0.030 0.000 2.667 40 V HA 0.438 4.549 4.120 -0.014 0.000 0.308 40 V C 0.376 176.482 176.094 0.019 0.000 1.048 40 V CA -1.119 61.199 62.300 0.030 0.000 0.928 40 V CB 1.760 33.616 31.823 0.055 0.000 1.004 40 V HN 0.973 nan 8.190 nan 0.000 0.444 41 N N 4.453 123.165 118.700 0.019 0.000 2.415 41 N HA 0.245 4.976 4.740 -0.014 0.000 0.246 41 N C -1.891 173.627 175.510 0.015 0.000 1.078 41 N CA -1.436 51.623 53.050 0.014 0.000 0.942 41 N CB 1.453 39.951 38.487 0.018 0.000 1.140 41 N HN 0.366 nan 8.380 nan 0.000 0.501 42 P HA -0.002 nan 4.420 nan 0.000 0.234 42 P C 0.452 177.667 177.300 -0.142 0.000 1.167 42 P CA 0.646 63.788 63.100 0.071 0.000 0.763 42 P CB 0.393 32.093 31.700 -0.000 0.000 0.835 43 S N -0.891 114.754 115.700 -0.093 0.000 2.406 43 S HA -0.056 4.406 4.470 -0.014 0.000 0.224 43 S C 1.782 176.406 174.600 0.040 0.000 1.030 43 S CA 1.799 60.004 58.200 0.008 0.000 0.958 43 S CB -0.774 62.508 63.200 0.136 0.000 0.811 43 S HN 0.390 nan 8.310 nan 0.000 0.489 44 T N -2.634 111.899 114.554 -0.036 0.000 2.971 44 T HA 0.423 4.765 4.350 -0.014 0.000 0.252 44 T C 1.459 176.071 174.700 -0.147 0.000 1.022 44 T CA 0.814 62.879 62.100 -0.058 0.000 0.980 44 T CB 0.289 69.143 68.868 -0.022 0.000 1.044 44 T HN 0.503 nan 8.240 nan 0.000 0.501 45 G N 1.571 110.258 108.800 -0.188 0.000 2.153 45 G HA2 -0.185 3.766 3.960 -0.014 0.000 0.252 45 G HA3 -0.185 3.766 3.960 -0.014 0.000 0.252 45 G C -0.293 174.573 174.900 -0.056 0.000 0.994 45 G CA 0.170 45.157 45.100 -0.189 0.000 0.698 45 G HN 0.621 nan 8.290 nan 0.000 0.521 46 E N -0.411 119.767 120.200 -0.036 0.000 2.221 46 E HA 0.535 4.876 4.350 -0.014 0.000 0.268 46 E C 0.479 177.077 176.600 -0.003 0.000 0.933 46 E CA -0.928 55.461 56.400 -0.018 0.000 0.809 46 E CB 2.176 31.860 29.700 -0.027 0.000 1.190 46 E HN 0.116 nan 8.360 nan 0.000 0.406 47 V N 3.452 123.365 119.914 -0.001 0.000 2.599 47 V HA -0.038 4.073 4.120 -0.014 0.000 0.300 47 V C 1.700 177.785 176.094 -0.014 0.000 1.034 47 V CA 0.556 62.856 62.300 -0.000 0.000 1.115 47 V CB -0.003 31.821 31.823 0.001 0.000 0.934 47 V HN 0.635 nan 8.190 nan 0.000 0.485 48 I N 3.865 124.425 120.570 -0.017 0.000 2.339 48 I HA 0.040 4.202 4.170 -0.014 0.000 0.245 48 I C 1.020 177.109 176.117 -0.046 0.000 1.096 48 I CA 1.393 62.676 61.300 -0.029 0.000 1.408 48 I CB 0.164 38.149 38.000 -0.024 0.000 1.092 48 I HN 0.907 nan 8.210 nan 0.000 0.423 49 C N -2.350 116.916 119.300 -0.056 0.000 3.233 49 C HA 0.409 4.860 4.460 -0.014 0.000 0.358 49 C C -1.468 173.460 174.990 -0.104 0.000 1.461 49 C CA -1.148 57.824 59.018 -0.076 0.000 1.180 49 C CB 1.149 28.836 27.740 -0.089 0.000 1.604 49 C HN 0.181 nan 8.230 nan 0.000 0.437 50 Q N 0.433 120.158 119.800 -0.126 0.000 2.226 50 Q HA 0.791 5.122 4.340 -0.014 0.000 0.256 50 Q C -0.937 174.893 176.000 -0.282 0.000 0.962 50 Q CA -0.449 55.240 55.803 -0.189 0.000 0.887 50 Q CB 2.231 30.901 28.738 -0.113 0.000 1.282 50 Q HN 0.711 nan 8.270 nan 0.000 0.449 51 V N 0.484 120.079 119.914 -0.532 0.000 2.789 51 V HA 0.464 4.576 4.120 -0.014 0.000 0.311 51 V C -0.430 175.441 176.094 -0.371 0.000 1.073 51 V CA -1.134 60.839 62.300 -0.546 0.000 0.921 51 V CB 1.891 33.205 31.823 -0.849 0.000 1.009 51 V HN 0.929 nan 8.190 nan 0.000 0.426 52 A N 2.588 125.379 122.820 -0.048 0.000 2.584 52 A HA 0.141 4.453 4.320 -0.014 0.000 0.239 52 A C 0.384 178.169 177.584 0.335 0.000 1.043 52 A CA 0.408 52.527 52.037 0.136 0.000 0.756 52 A CB -0.161 18.955 19.000 0.193 0.000 0.963 52 A HN 0.907 nan 8.150 nan 0.000 0.511 53 E N 2.955 123.388 120.200 0.388 0.000 2.079 53 E HA 0.394 4.735 4.350 -0.014 0.000 0.252 53 E C 0.622 177.408 176.600 0.311 0.000 0.992 53 E CA -0.290 56.429 56.400 0.533 0.000 0.829 53 E CB 0.198 30.215 29.700 0.529 0.000 1.158 53 E HN 0.822 nan 8.360 nan 0.000 0.435 54 G N 3.184 112.154 108.800 0.283 0.000 2.483 54 G HA2 0.080 4.031 3.960 -0.014 0.000 0.248 54 G HA3 0.080 4.031 3.960 -0.014 0.000 0.248 54 G C -0.345 174.644 174.900 0.150 0.000 1.248 54 G CA -0.201 45.011 45.100 0.187 0.000 0.838 54 G HN 0.563 nan 8.290 nan 0.000 0.566 55 D N -0.441 120.025 120.400 0.109 0.000 2.837 55 D HA 0.199 4.831 4.640 -0.014 0.000 0.294 55 D C 1.337 177.680 176.300 0.072 0.000 1.158 55 D CA -0.799 53.252 54.000 0.085 0.000 1.073 55 D CB 1.502 42.343 40.800 0.068 0.000 1.419 55 D HN 0.274 nan 8.370 nan 0.000 0.584 56 K N 0.284 120.721 120.400 0.061 0.000 2.059 56 K HA -0.189 4.122 4.320 -0.014 0.000 0.212 56 K C 1.490 178.129 176.600 0.066 0.000 1.050 56 K CA 1.718 58.043 56.287 0.063 0.000 0.927 56 K CB 0.059 32.586 32.500 0.045 0.000 0.714 56 K HN 0.321 nan 8.250 nan 0.000 0.447 57 E N 0.056 120.287 120.200 0.052 0.000 2.150 57 E HA -0.157 4.184 4.350 -0.014 0.000 0.193 57 E C 1.588 178.210 176.600 0.037 0.000 0.985 57 E CA 1.054 57.481 56.400 0.045 0.000 0.814 57 E CB 0.050 29.772 29.700 0.038 0.000 0.752 57 E HN 0.451 nan 8.360 nan 0.000 0.466 58 D N 0.433 120.858 120.400 0.042 0.000 2.137 58 D HA -0.088 4.543 4.640 -0.014 0.000 0.202 58 D C 2.179 178.484 176.300 0.007 0.000 0.970 58 D CA 0.648 54.662 54.000 0.024 0.000 0.837 58 D CB 0.011 40.844 40.800 0.056 0.000 0.981 58 D HN 0.019 nan 8.370 nan 0.000 0.475 59 V N 2.113 122.046 119.914 0.032 0.000 2.287 59 V HA -0.248 3.863 4.120 -0.014 0.000 0.248 59 V C 1.957 178.047 176.094 -0.008 0.000 1.053 59 V CA 1.848 64.157 62.300 0.016 0.000 1.027 59 V CB -0.466 31.390 31.823 0.054 0.000 0.646 59 V HN 0.023 nan 8.190 nan 0.000 0.447 60 D N -0.094 120.343 120.400 0.062 0.000 2.104 60 D HA -0.168 4.463 4.640 -0.014 0.000 0.194 60 D C 2.269 178.581 176.300 0.020 0.000 0.994 60 D CA 1.313 55.379 54.000 0.111 0.000 0.830 60 D CB -0.254 40.627 40.800 0.136 0.000 0.959 60 D HN 0.422 nan 8.370 nan 0.000 0.452 61 K N 0.344 120.735 120.400 -0.015 0.000 2.063 61 K HA -0.066 4.246 4.320 -0.014 0.000 0.208 61 K C 2.097 178.638 176.600 -0.097 0.000 1.048 61 K CA 1.225 57.476 56.287 -0.060 0.000 0.928 61 K CB -0.093 32.348 32.500 -0.098 0.000 0.713 61 K HN 0.053 nan 8.250 nan 0.000 0.442 62 A N 0.826 123.583 122.820 -0.105 0.000 1.898 62 A HA -0.104 4.207 4.320 -0.014 0.000 0.216 62 A C 2.347 179.858 177.584 -0.121 0.000 1.181 62 A CA 1.267 53.233 52.037 -0.119 0.000 0.620 62 A CB -0.590 18.354 19.000 -0.093 0.000 0.819 62 A HN 0.070 nan 8.150 nan 0.000 0.442 63 V N 0.257 120.076 119.914 -0.159 0.000 2.407 63 V HA -0.277 3.834 4.120 -0.014 0.000 0.248 63 V C 2.441 178.468 176.094 -0.113 0.000 1.055 63 V CA 2.365 64.535 62.300 -0.217 0.000 1.049 63 V CB -0.651 30.856 31.823 -0.526 0.000 0.662 63 V HN 0.550 nan 8.190 nan 0.000 0.455 64 K N 0.154 120.515 120.400 -0.065 0.000 2.097 64 K HA -0.098 4.213 4.320 -0.014 0.000 0.205 64 K C 2.298 178.886 176.600 -0.021 0.000 1.050 64 K CA 1.409 57.685 56.287 -0.017 0.000 0.938 64 K CB -0.379 32.121 32.500 -0.000 0.000 0.718 64 K HN 0.479 nan 8.250 nan 0.000 0.442 65 A N 1.556 124.345 122.820 -0.052 0.000 1.898 65 A HA -0.091 4.220 4.320 -0.014 0.000 0.216 65 A C 2.374 179.939 177.584 -0.032 0.000 1.181 65 A CA 1.749 53.753 52.037 -0.054 0.000 0.620 65 A CB -0.645 18.293 19.000 -0.103 0.000 0.819 65 A HN 0.320 nan 8.150 nan 0.000 0.442 66 A N -0.047 122.747 122.820 -0.044 0.000 1.858 66 A HA -0.162 4.149 4.320 -0.014 0.000 0.216 66 A C 2.176 179.791 177.584 0.053 0.000 1.190 66 A CA 2.184 54.208 52.037 -0.021 0.000 0.617 66 A CB -0.500 18.462 19.000 -0.062 0.000 0.827 66 A HN 0.448 nan 8.150 nan 0.000 0.443 67 R N 0.319 120.843 120.500 0.040 0.000 2.103 67 R HA -0.109 4.222 4.340 -0.014 0.000 0.242 67 R C 2.067 178.457 176.300 0.151 0.000 1.142 67 R CA 2.130 58.294 56.100 0.107 0.000 0.960 67 R CB -0.929 29.413 30.300 0.071 0.000 0.858 67 R HN 0.422 nan 8.270 nan 0.000 0.439 68 A N -0.054 122.822 122.820 0.093 0.000 1.898 68 A HA 0.058 4.370 4.320 -0.014 0.000 0.216 68 A C 2.329 179.980 177.584 0.112 0.000 1.181 68 A CA 1.537 53.625 52.037 0.085 0.000 0.620 68 A CB -0.953 18.074 19.000 0.044 0.000 0.819 68 A HN 0.465 nan 8.150 nan 0.000 0.442 69 A N -1.926 120.966 122.820 0.120 0.000 2.067 69 A HA 0.015 4.327 4.320 -0.014 0.000 0.219 69 A C 1.780 179.538 177.584 0.290 0.000 1.158 69 A CA 1.311 53.442 52.037 0.157 0.000 0.661 69 A CB -0.577 18.473 19.000 0.083 0.000 0.801 69 A HN 0.585 nan 8.150 nan 0.000 0.452 70 F N 0.429 120.460 119.950 0.135 0.000 2.797 70 F HA 0.158 4.677 4.527 -0.014 0.000 0.302 70 F C 0.748 176.621 175.800 0.121 0.000 1.130 70 F CA -0.125 57.978 58.000 0.171 0.000 1.387 70 F CB 0.104 39.188 39.000 0.141 0.000 1.107 70 F HN 0.117 nan 8.300 nan 0.000 0.577 71 Q N 1.661 121.506 119.800 0.076 0.000 2.330 71 Q HA 0.016 4.347 4.340 -0.014 0.000 0.279 71 Q C -0.142 175.802 176.000 -0.092 0.000 1.024 71 Q CA -0.157 55.644 55.803 -0.004 0.000 0.900 71 Q CB 0.723 29.485 28.738 0.040 0.000 1.221 71 Q HN 0.208 nan 8.270 nan 0.000 0.396 72 L N 1.725 122.879 121.223 -0.116 0.000 2.578 72 L HA 0.064 4.395 4.340 -0.014 0.000 0.279 72 L C 1.325 178.160 176.870 -0.059 0.000 1.227 72 L CA 2.293 57.064 54.840 -0.114 0.000 0.900 72 L CB 0.023 42.035 42.059 -0.078 0.000 1.144 72 L HN 0.944 nan 8.230 nan 0.000 0.496 73 G N 1.914 110.680 108.800 -0.057 0.000 2.199 73 G HA2 -0.289 3.663 3.960 -0.014 0.000 0.254 73 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.254 73 G C 0.390 175.286 174.900 -0.006 0.000 0.982 73 G CA 0.419 45.503 45.100 -0.027 0.000 0.632 73 G HN 1.132 nan 8.290 nan 0.000 0.529 74 S N 0.689 116.391 115.700 0.003 0.000 2.589 74 S HA 0.523 4.984 4.470 -0.014 0.000 0.265 74 S C -0.573 174.069 174.600 0.071 0.000 1.342 74 S CA -0.158 58.072 58.200 0.049 0.000 1.005 74 S CB 1.742 64.993 63.200 0.086 0.000 0.909 74 S HN 0.019 nan 8.310 nan 0.000 0.555 75 P HA -0.095 nan 4.420 nan 0.000 0.216 75 P C 1.202 178.627 177.300 0.208 0.000 1.150 75 P CA 1.196 64.370 63.100 0.122 0.000 0.837 75 P CB -0.089 31.688 31.700 0.129 0.000 0.786 76 W N 0.041 121.366 121.300 0.041 0.000 2.436 76 W HA -0.088 4.563 4.660 -0.015 0.000 0.284 76 W C 1.641 178.186 176.519 0.043 0.000 1.225 76 W CA 0.456 57.845 57.345 0.073 0.000 1.271 76 W CB -0.015 29.518 29.460 0.122 0.000 1.114 76 W HN -0.161 nan 8.180 nan 0.000 0.559 77 R N 0.392 120.896 120.500 0.006 0.000 2.119 77 R HA -0.029 4.302 4.340 -0.014 0.000 0.222 77 R C 2.028 178.241 176.300 -0.145 0.000 1.088 77 R CA 0.917 56.919 56.100 -0.164 0.000 0.984 77 R CB -0.595 29.592 30.300 -0.188 0.000 0.884 77 R HN 0.298 nan 8.270 nan 0.000 0.447 78 R N -0.276 120.177 120.500 -0.078 0.000 2.246 78 R HA 0.177 4.508 4.340 -0.014 0.000 0.199 78 R C 1.100 177.352 176.300 -0.079 0.000 0.984 78 R CA -0.186 55.874 56.100 -0.068 0.000 1.015 78 R CB 0.032 30.310 30.300 -0.036 0.000 0.930 78 R HN 0.100 nan 8.270 nan 0.000 0.475 79 M N 2.368 121.913 119.600 -0.091 0.000 2.260 79 M HA -0.054 4.418 4.480 -0.014 0.000 0.348 79 M C -0.746 175.494 176.300 -0.101 0.000 1.342 79 M CA 0.356 55.604 55.300 -0.087 0.000 1.040 79 M CB 0.490 33.059 32.600 -0.052 0.000 1.810 79 M HN -0.058 nan 8.290 nan 0.000 0.453 80 D N 4.261 124.627 120.400 -0.057 0.000 2.533 80 D HA 0.019 4.650 4.640 -0.014 0.000 0.236 80 D C 0.939 177.226 176.300 -0.022 0.000 1.137 80 D CA 0.614 54.597 54.000 -0.028 0.000 0.867 80 D CB 0.932 41.733 40.800 0.002 0.000 1.170 80 D HN 0.762 nan 8.370 nan 0.000 0.474 81 A N 2.894 125.693 122.820 -0.035 0.000 1.927 81 A HA -0.266 4.046 4.320 -0.014 0.000 0.220 81 A C 2.169 179.757 177.584 0.007 0.000 1.185 81 A CA 2.477 54.495 52.037 -0.031 0.000 0.639 81 A CB -0.694 18.304 19.000 -0.003 0.000 0.820 81 A HN 0.628 nan 8.150 nan 0.000 0.451 82 S N -1.253 114.463 115.700 0.027 0.000 2.400 82 S HA -0.267 4.194 4.470 -0.014 0.000 0.232 82 S C 1.829 176.459 174.600 0.051 0.000 1.025 82 S CA 1.697 59.919 58.200 0.037 0.000 0.993 82 S CB -0.710 62.512 63.200 0.038 0.000 0.808 82 S HN 0.766 nan 8.310 nan 0.000 0.478 83 H N 1.526 120.579 119.070 -0.030 0.000 2.436 83 H HA 0.242 4.789 4.556 -0.014 0.000 0.294 83 H C 2.308 177.620 175.328 -0.026 0.000 1.048 83 H CA 1.182 57.211 56.048 -0.030 0.000 1.353 83 H CB -0.040 29.700 29.762 -0.036 0.000 1.414 83 H HN 0.327 nan 8.280 nan 0.000 0.536 84 R N -0.587 119.918 120.500 0.009 0.000 2.105 84 R HA -0.103 4.228 4.340 -0.014 0.000 0.239 84 R C 2.447 178.776 176.300 0.048 0.000 1.135 84 R CA 1.103 57.224 56.100 0.034 0.000 0.967 84 R CB -0.488 29.802 30.300 -0.017 0.000 0.861 84 R HN 0.430 nan 8.270 nan 0.000 0.442 85 G N 1.153 109.963 108.800 0.016 0.000 2.404 85 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.215 85 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.215 85 G C 1.416 176.298 174.900 -0.031 0.000 1.174 85 G CA 0.121 45.236 45.100 0.024 0.000 0.780 85 G HN 0.137 nan 8.290 nan 0.000 0.537 86 R N 0.185 120.608 120.500 -0.128 0.000 2.105 86 R HA 0.010 4.341 4.340 -0.014 0.000 0.239 86 R C 2.593 178.763 176.300 -0.217 0.000 1.135 86 R CA 0.720 56.702 56.100 -0.197 0.000 0.967 86 R CB -0.967 29.126 30.300 -0.345 0.000 0.861 86 R HN 0.394 nan 8.270 nan 0.000 0.442 87 L N 0.349 121.388 121.223 -0.308 0.000 2.056 87 L HA -0.125 4.206 4.340 -0.014 0.000 0.207 87 L C 2.546 179.423 176.870 0.010 0.000 1.078 87 L CA 0.934 55.552 54.840 -0.370 0.000 0.749 87 L CB -0.444 41.073 42.059 -0.904 0.000 0.901 87 L HN 0.112 nan 8.230 nan 0.000 0.433 88 L N -0.258 121.084 121.223 0.198 0.000 2.083 88 L HA -0.232 4.099 4.340 -0.014 0.000 0.209 88 L C 2.384 179.361 176.870 0.178 0.000 1.083 88 L CA 1.028 56.052 54.840 0.306 0.000 0.752 88 L CB -0.565 41.655 42.059 0.269 0.000 0.899 88 L HN 0.359 nan 8.230 nan 0.000 0.433 89 N N -0.049 118.708 118.700 0.095 0.000 2.166 89 N HA -0.205 4.527 4.740 -0.014 0.000 0.186 89 N C 1.953 177.499 175.510 0.060 0.000 1.019 89 N CA 1.074 54.162 53.050 0.064 0.000 0.856 89 N CB -0.170 38.331 38.487 0.024 0.000 0.993 89 N HN 0.203 nan 8.380 nan 0.000 0.426 90 R N 0.939 121.466 120.500 0.045 0.000 2.075 90 R HA 0.005 4.337 4.340 -0.014 0.000 0.232 90 R C 2.084 178.442 176.300 0.097 0.000 1.126 90 R CA 0.677 56.806 56.100 0.048 0.000 0.963 90 R CB -0.828 29.476 30.300 0.007 0.000 0.858 90 R HN 0.132 nan 8.270 nan 0.000 0.435 91 L N 0.478 121.800 121.223 0.166 0.000 2.013 91 L HA -0.084 4.247 4.340 -0.014 0.000 0.212 91 L C 2.131 179.072 176.870 0.119 0.000 1.073 91 L CA 2.354 57.299 54.840 0.175 0.000 0.753 91 L CB -1.075 41.127 42.059 0.238 0.000 0.890 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 A N -0.787 122.103 122.820 0.115 0.000 1.883 92 A HA -0.252 4.059 4.320 -0.014 0.000 0.217 92 A C 2.015 179.646 177.584 0.078 0.000 1.186 92 A CA 1.975 54.069 52.037 0.095 0.000 0.624 92 A CB -0.976 18.081 19.000 0.095 0.000 0.822 92 A HN 0.561 nan 8.150 nan 0.000 0.444 93 D N 0.086 120.528 120.400 0.071 0.000 2.123 93 D HA -0.142 4.489 4.640 -0.014 0.000 0.196 93 D C 1.942 178.282 176.300 0.067 0.000 0.992 93 D CA 1.253 55.290 54.000 0.061 0.000 0.833 93 D CB -0.370 40.460 40.800 0.051 0.000 0.954 93 D HN 0.492 nan 8.370 nan 0.000 0.455 94 L N 0.280 121.547 121.223 0.074 0.000 2.056 94 L HA -0.084 4.248 4.340 -0.014 0.000 0.207 94 L C 2.566 179.498 176.870 0.104 0.000 1.078 94 L CA 0.618 55.506 54.840 0.080 0.000 0.749 94 L CB -0.313 41.789 42.059 0.072 0.000 0.901 94 L HN 0.011 nan 8.230 nan 0.000 0.433 95 I N -0.028 120.604 120.570 0.104 0.000 2.208 95 I HA -0.308 3.854 4.170 -0.014 0.000 0.245 95 I C 2.635 178.808 176.117 0.094 0.000 1.097 95 I CA 1.477 62.847 61.300 0.118 0.000 1.363 95 I CB -0.242 37.816 38.000 0.096 0.000 1.051 95 I HN 0.370 nan 8.210 nan 0.000 0.413 96 E N 1.207 121.449 120.200 0.069 0.000 2.072 96 E HA -0.265 4.076 4.350 -0.014 0.000 0.191 96 E C 2.403 179.046 176.600 0.071 0.000 0.985 96 E CA 0.888 57.316 56.400 0.048 0.000 0.801 96 E CB -0.034 29.690 29.700 0.040 0.000 0.750 96 E HN 0.259 nan 8.360 nan 0.000 0.452 97 R N 0.358 120.907 120.500 0.081 0.000 2.117 97 R HA -0.154 4.178 4.340 -0.014 0.000 0.243 97 R C 0.324 176.691 176.300 0.111 0.000 1.143 97 R CA 1.867 58.019 56.100 0.087 0.000 0.968 97 R CB -0.006 30.339 30.300 0.075 0.000 0.863 97 R HN 0.132 nan 8.270 nan 0.000 0.444 98 D N -0.381 120.102 120.400 0.138 0.000 2.491 98 D HA 0.034 4.666 4.640 -0.014 0.000 0.228 98 D C 1.043 177.461 176.300 0.196 0.000 1.183 98 D CA -0.070 54.038 54.000 0.180 0.000 0.827 98 D CB 0.249 41.201 40.800 0.253 0.000 0.989 98 D HN 0.242 nan 8.370 nan 0.000 0.494 99 R N 0.414 121.002 120.500 0.146 0.000 2.080 99 R HA -0.136 4.195 4.340 -0.014 0.000 0.236 99 R C 1.427 177.848 176.300 0.201 0.000 1.137 99 R CA 1.661 57.812 56.100 0.085 0.000 0.943 99 R CB -0.090 30.182 30.300 -0.046 0.000 0.846 99 R HN -0.010 nan 8.270 nan 0.000 0.431 100 T N 0.139 114.905 114.554 0.354 0.000 2.720 100 T HA -0.223 4.118 4.350 -0.014 0.000 0.268 100 T C 1.401 176.326 174.700 0.375 0.000 1.037 100 T CA 1.695 64.082 62.100 0.478 0.000 1.144 100 T CB -0.533 68.562 68.868 0.378 0.000 0.864 100 T HN 0.419 nan 8.240 nan 0.000 0.444 101 Y N 1.626 122.019 120.300 0.155 0.000 2.114 101 Y HA -0.042 4.500 4.550 -0.013 0.000 0.284 101 Y C 2.083 178.012 175.900 0.047 0.000 1.143 101 Y CA 1.070 59.209 58.100 0.065 0.000 1.135 101 Y CB -0.610 37.821 38.460 -0.048 0.000 0.980 101 Y HN 0.092 nan 8.280 nan 0.000 0.499 102 L N -0.142 121.053 121.223 -0.047 0.000 2.042 102 L HA -0.252 4.079 4.340 -0.014 0.000 0.210 102 L C 2.767 179.596 176.870 -0.067 0.000 1.076 102 L CA 1.249 56.012 54.840 -0.128 0.000 0.749 102 L CB -0.901 41.190 42.059 0.052 0.000 0.893 102 L HN 0.418 nan 8.230 nan 0.000 0.432 103 A N -0.251 122.608 122.820 0.065 0.000 1.902 103 A HA -0.183 4.128 4.320 -0.014 0.000 0.217 103 A C 2.488 180.224 177.584 0.254 0.000 1.181 103 A CA 1.758 53.876 52.037 0.134 0.000 0.623 103 A CB -0.684 18.437 19.000 0.202 0.000 0.818 103 A HN 0.425 nan 8.150 nan 0.000 0.443 104 A N -0.686 122.334 122.820 0.334 0.000 1.898 104 A HA 0.022 4.333 4.320 -0.014 0.000 0.216 104 A C 2.114 179.782 177.584 0.141 0.000 1.181 104 A CA 1.648 53.898 52.037 0.356 0.000 0.620 104 A CB -0.596 18.532 19.000 0.213 0.000 0.819 104 A HN 0.623 nan 8.150 nan 0.000 0.442 105 L N 0.041 121.178 121.223 -0.144 0.000 2.046 105 L HA -0.143 4.188 4.340 -0.014 0.000 0.208 105 L C 2.242 179.064 176.870 -0.079 0.000 1.077 105 L CA 2.727 57.443 54.840 -0.206 0.000 0.747 105 L CB -0.732 41.031 42.059 -0.493 0.000 0.896 105 L HN 0.510 nan 8.230 nan 0.000 0.432 106 E N -1.040 119.121 120.200 -0.065 0.000 2.058 106 E HA -0.211 4.130 4.350 -0.014 0.000 0.194 106 E C 2.026 178.589 176.600 -0.062 0.000 0.997 106 E CA 2.146 58.517 56.400 -0.047 0.000 0.801 106 E CB -0.357 29.319 29.700 -0.040 0.000 0.746 106 E HN 0.511 nan 8.360 nan 0.000 0.450 107 T N 0.546 115.059 114.554 -0.070 0.000 2.821 107 T HA -0.116 4.225 4.350 -0.014 0.000 0.267 107 T C 1.678 176.287 174.700 -0.150 0.000 1.046 107 T CA 1.048 63.037 62.100 -0.186 0.000 1.139 107 T CB -0.303 68.329 68.868 -0.392 0.000 0.871 107 T HN 0.103 nan 8.240 nan 0.000 0.454 108 L N 1.303 122.532 121.223 0.010 0.000 2.046 108 L HA -0.067 4.264 4.340 -0.014 0.000 0.208 108 L C 2.012 178.894 176.870 0.019 0.000 1.077 108 L CA 1.845 56.747 54.840 0.104 0.000 0.747 108 L CB -0.410 41.741 42.059 0.153 0.000 0.896 108 L HN 0.068 nan 8.230 nan 0.000 0.432 109 D N -1.660 118.734 120.400 -0.010 0.000 2.213 109 D HA -0.130 4.501 4.640 -0.014 0.000 0.205 109 D C 1.866 178.141 176.300 -0.042 0.000 0.961 109 D CA 0.690 54.679 54.000 -0.018 0.000 0.853 109 D CB 0.086 40.881 40.800 -0.008 0.000 0.967 109 D HN 0.427 nan 8.370 nan 0.000 0.496 110 N N -0.730 117.933 118.700 -0.062 0.000 2.499 110 N HA -0.009 4.722 4.740 -0.014 0.000 0.182 110 N C 1.346 176.782 175.510 -0.122 0.000 1.034 110 N CA 1.626 54.627 53.050 -0.081 0.000 0.882 110 N CB 0.988 39.429 38.487 -0.076 0.000 1.125 110 N HN 0.219 nan 8.380 nan 0.000 0.436 111 G N 1.408 110.125 108.800 -0.139 0.000 2.231 111 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.206 111 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.206 111 G C -0.111 174.682 174.900 -0.178 0.000 0.996 111 G CA 0.333 45.337 45.100 -0.160 0.000 0.645 111 G HN 0.686 nan 8.290 nan 0.000 0.498 112 K N 0.932 121.211 120.400 -0.201 0.000 2.258 112 K HA 0.528 4.839 4.320 -0.014 0.000 0.264 112 K C -2.682 173.802 176.600 -0.194 0.000 1.007 112 K CA -1.431 54.723 56.287 -0.222 0.000 0.941 112 K CB 0.701 33.029 32.500 -0.286 0.000 0.966 112 K HN 0.047 nan 8.250 nan 0.000 0.480 113 P HA -0.110 nan 4.420 nan 0.000 0.265 113 P C -0.378 176.871 177.300 -0.086 0.000 1.193 113 P CA -0.033 63.005 63.100 -0.103 0.000 0.765 113 P CB 0.150 31.820 31.700 -0.050 0.000 0.823 114 Y N 4.176 124.350 120.300 -0.210 0.000 2.224 114 Y HA -0.219 4.322 4.550 -0.015 0.000 0.289 114 Y C 1.764 177.676 175.900 0.019 0.000 1.146 114 Y CA 1.669 59.689 58.100 -0.134 0.000 1.182 114 Y CB -0.779 37.613 38.460 -0.112 0.000 0.983 114 Y HN 0.062 nan 8.280 nan 0.000 0.524 115 V N 0.484 120.347 119.914 -0.085 0.000 2.407 115 V HA -0.310 3.802 4.120 -0.014 0.000 0.248 115 V C 2.308 178.368 176.094 -0.058 0.000 1.055 115 V CA 1.667 63.899 62.300 -0.114 0.000 1.049 115 V CB -0.589 31.247 31.823 0.022 0.000 0.662 115 V HN 0.448 nan 8.190 nan 0.000 0.455 116 I N -0.380 120.175 120.570 -0.024 0.000 2.406 116 I HA -0.103 4.058 4.170 -0.014 0.000 0.249 116 I C 2.551 178.673 176.117 0.008 0.000 1.122 116 I CA 1.253 62.576 61.300 0.038 0.000 1.431 116 I CB -1.301 36.711 38.000 0.020 0.000 1.087 116 I HN 0.263 nan 8.210 nan 0.000 0.424 117 S N 0.258 115.916 115.700 -0.070 0.000 2.370 117 S HA -0.229 4.232 4.470 -0.014 0.000 0.226 117 S C 2.032 176.589 174.600 -0.073 0.000 1.033 117 S CA 1.389 59.549 58.200 -0.066 0.000 1.011 117 S CB -0.442 62.716 63.200 -0.070 0.000 0.852 117 S HN 0.451 nan 8.310 nan 0.000 0.457 118 Y N 1.387 121.513 120.300 -0.290 0.000 2.153 118 Y HA 0.075 4.615 4.550 -0.016 0.000 0.289 118 Y C 1.896 177.729 175.900 -0.112 0.000 1.127 118 Y CA 1.333 59.274 58.100 -0.266 0.000 1.131 118 Y CB -0.125 38.030 38.460 -0.510 0.000 0.995 118 Y HN 0.118 nan 8.280 nan 0.000 0.505 119 L N -1.535 119.746 121.223 0.097 0.000 2.249 119 L HA -0.054 4.277 4.340 -0.014 0.000 0.207 119 L C 1.752 178.657 176.870 0.059 0.000 1.090 119 L CA 0.294 55.194 54.840 0.099 0.000 0.802 119 L CB -0.131 42.013 42.059 0.143 0.000 0.947 119 L HN 0.128 nan 8.230 nan 0.000 0.453 120 V N -0.738 119.227 119.914 0.084 0.000 2.543 120 V HA -0.083 4.028 4.120 -0.014 0.000 0.232 120 V C 1.743 177.886 176.094 0.083 0.000 1.087 120 V CA 1.140 63.516 62.300 0.126 0.000 1.113 120 V CB -0.381 31.602 31.823 0.267 0.000 0.779 120 V HN 0.207 nan 8.190 nan 0.000 0.495 121 D N 0.774 121.228 120.400 0.091 0.000 2.103 121 D HA -0.183 4.449 4.640 -0.014 0.000 0.190 121 D C 2.132 178.434 176.300 0.003 0.000 0.997 121 D CA 1.352 55.390 54.000 0.062 0.000 0.833 121 D CB -0.350 40.488 40.800 0.064 0.000 0.961 121 D HN 0.083 nan 8.370 nan 0.000 0.447 122 L N 0.645 121.840 121.223 -0.047 0.000 2.012 122 L HA -0.188 4.143 4.340 -0.014 0.000 0.210 122 L C 2.050 178.883 176.870 -0.061 0.000 1.073 122 L CA 1.713 56.504 54.840 -0.081 0.000 0.748 122 L CB -1.016 40.926 42.059 -0.194 0.000 0.891 122 L HN 0.098 nan 8.230 nan 0.000 0.431 123 D N -0.424 119.935 120.400 -0.068 0.000 2.123 123 D HA -0.223 4.408 4.640 -0.014 0.000 0.196 123 D C 2.344 178.660 176.300 0.026 0.000 0.992 123 D CA 1.358 55.344 54.000 -0.025 0.000 0.833 123 D CB 0.065 40.859 40.800 -0.010 0.000 0.954 123 D HN 0.208 nan 8.370 nan 0.000 0.455 124 M N -0.712 118.912 119.600 0.041 0.000 2.229 124 M HA -0.102 4.369 4.480 -0.014 0.000 0.264 124 M C 2.197 178.564 176.300 0.112 0.000 1.063 124 M CA 0.552 55.900 55.300 0.080 0.000 1.114 124 M CB 0.030 32.667 32.600 0.062 0.000 1.387 124 M HN -0.034 nan 8.290 nan 0.000 0.420 125 V N 1.053 121.011 119.914 0.073 0.000 2.295 125 V HA -0.253 3.858 4.120 -0.014 0.000 0.246 125 V C 2.302 178.462 176.094 0.110 0.000 1.049 125 V CA 1.688 64.044 62.300 0.092 0.000 1.024 125 V CB -0.606 31.246 31.823 0.049 0.000 0.648 125 V HN 0.453 nan 8.190 nan 0.000 0.447 126 L N -0.639 120.629 121.223 0.076 0.000 2.046 126 L HA -0.207 4.124 4.340 -0.014 0.000 0.208 126 L C 2.561 179.492 176.870 0.103 0.000 1.077 126 L CA 1.731 56.619 54.840 0.079 0.000 0.747 126 L CB -0.636 41.450 42.059 0.045 0.000 0.896 126 L HN 0.272 nan 8.230 nan 0.000 0.432 127 K N -0.807 119.654 120.400 0.101 0.000 2.057 127 K HA -0.179 4.133 4.320 -0.014 0.000 0.206 127 K C 2.330 179.024 176.600 0.156 0.000 1.050 127 K CA 1.508 57.860 56.287 0.108 0.000 0.935 127 K CB -0.420 32.128 32.500 0.080 0.000 0.715 127 K HN 0.377 nan 8.250 nan 0.000 0.439 128 C N 1.324 120.740 119.300 0.194 0.000 2.432 128 C HA -0.086 4.366 4.460 -0.014 0.000 0.277 128 C C 2.431 177.634 174.990 0.355 0.000 1.249 128 C CA 0.711 59.897 59.018 0.280 0.000 1.725 128 C CB -0.942 27.023 27.740 0.375 0.000 2.028 128 C HN 0.390 nan 8.230 nan 0.000 0.477 129 L N 0.193 121.580 121.223 0.272 0.000 2.046 129 L HA -0.110 4.222 4.340 -0.014 0.000 0.208 129 L C 3.038 180.042 176.870 0.224 0.000 1.077 129 L CA 1.790 56.781 54.840 0.251 0.000 0.747 129 L CB -0.715 41.451 42.059 0.178 0.000 0.896 129 L HN 0.338 nan 8.230 nan 0.000 0.432 130 R N -1.359 119.245 120.500 0.173 0.000 2.115 130 R HA -0.188 4.143 4.340 -0.014 0.000 0.230 130 R C 2.246 178.608 176.300 0.105 0.000 1.111 130 R CA 1.312 57.485 56.100 0.121 0.000 0.976 130 R CB -0.414 29.941 30.300 0.091 0.000 0.870 130 R HN 0.266 nan 8.270 nan 0.000 0.445 131 Y N 0.250 120.553 120.300 0.004 0.000 2.089 131 Y HA -0.294 4.248 4.550 -0.013 0.000 0.282 131 Y C 1.692 177.531 175.900 -0.103 0.000 1.139 131 Y CA 1.564 59.599 58.100 -0.107 0.000 1.123 131 Y CB -0.524 37.827 38.460 -0.182 0.000 0.980 131 Y HN -0.003 nan 8.280 nan 0.000 0.493 132 Y N -0.197 120.181 120.300 0.130 0.000 2.352 132 Y HA -0.154 4.387 4.550 -0.015 0.000 0.292 132 Y C 2.631 178.562 175.900 0.052 0.000 1.136 132 Y CA 0.847 59.007 58.100 0.098 0.000 1.227 132 Y CB -0.677 37.891 38.460 0.181 0.000 0.991 132 Y HN 0.290 nan 8.280 nan 0.000 0.545 133 A N 0.340 123.262 122.820 0.170 0.000 1.927 133 A HA -0.253 4.058 4.320 -0.014 0.000 0.220 133 A C 2.532 180.125 177.584 0.015 0.000 1.185 133 A CA 2.049 54.148 52.037 0.103 0.000 0.639 133 A CB -1.539 17.507 19.000 0.077 0.000 0.820 133 A HN 0.490 nan 8.150 nan 0.000 0.451 134 G N -2.604 106.127 108.800 -0.116 0.000 2.443 134 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.219 134 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.219 134 G C 1.332 176.082 174.900 -0.250 0.000 1.131 134 G CA 0.713 45.671 45.100 -0.237 0.000 0.775 134 G HN 0.699 nan 8.290 nan 0.000 0.547 135 W N 0.639 121.830 121.300 -0.182 0.000 2.678 135 W HA 0.285 4.936 4.660 -0.015 0.000 0.256 135 W C 2.728 179.225 176.519 -0.037 0.000 1.280 135 W CA 0.137 57.406 57.345 -0.127 0.000 1.345 135 W CB 0.339 29.732 29.460 -0.113 0.000 1.118 135 W HN 0.255 nan 8.180 nan 0.000 0.629 136 A N 0.987 123.931 122.820 0.207 0.000 1.917 136 A HA -0.257 4.054 4.320 -0.014 0.000 0.219 136 A C 1.315 178.968 177.584 0.115 0.000 1.182 136 A CA 2.217 54.344 52.037 0.150 0.000 0.633 136 A CB -0.751 18.309 19.000 0.099 0.000 0.819 136 A HN 0.336 nan 8.150 nan 0.000 0.448 137 D N -2.162 118.288 120.400 0.083 0.000 2.643 137 D HA 0.231 4.862 4.640 -0.014 0.000 0.244 137 D C 0.475 176.781 176.300 0.011 0.000 1.257 137 D CA -0.034 53.995 54.000 0.047 0.000 0.831 137 D CB 0.141 40.960 40.800 0.032 0.000 1.043 137 D HN 0.452 nan 8.370 nan 0.000 0.488 138 K N -0.786 119.638 120.400 0.040 0.000 2.517 138 K HA 0.046 4.357 4.320 -0.014 0.000 0.210 138 K C -0.450 176.048 176.600 -0.171 0.000 1.166 138 K CA -0.435 55.782 56.287 -0.116 0.000 1.030 138 K CB 0.833 33.364 32.500 0.052 0.000 0.974 138 K HN -0.031 nan 8.250 nan 0.000 0.585 139 Y N 2.991 123.229 120.300 -0.103 0.000 2.736 139 Y HA 0.144 4.685 4.550 -0.014 0.000 0.339 139 Y C -0.467 175.377 175.900 -0.093 0.000 1.301 139 Y CA -1.144 56.911 58.100 -0.075 0.000 1.676 139 Y CB -1.033 37.408 38.460 -0.030 0.000 1.725 139 Y HN 0.071 nan 8.280 nan 0.000 0.466 140 H N 0.599 119.611 119.070 -0.097 0.000 2.871 140 H HA 0.289 4.837 4.556 -0.014 0.000 0.355 140 H C 1.014 175.918 175.328 -0.707 0.000 1.092 140 H CA 0.644 56.539 56.048 -0.253 0.000 1.420 140 H CB 0.692 30.375 29.762 -0.133 0.000 1.400 140 H HN 0.700 nan 8.280 nan 0.000 0.604 141 G N 1.059 109.508 108.800 -0.586 0.000 2.510 141 G HA2 0.400 4.351 3.960 -0.014 0.000 0.280 141 G HA3 0.400 4.351 3.960 -0.014 0.000 0.280 141 G C -0.669 174.068 174.900 -0.271 0.000 1.386 141 G CA -0.866 43.773 45.100 -0.767 0.000 1.047 141 G HN 0.536 nan 8.290 nan 0.000 0.527 142 K N -0.551 119.773 120.400 -0.126 0.000 2.328 142 K HA 0.518 4.830 4.320 -0.014 0.000 0.246 142 K C -0.666 175.960 176.600 0.044 0.000 0.955 142 K CA -0.622 55.645 56.287 -0.032 0.000 0.817 142 K CB 2.052 34.544 32.500 -0.013 0.000 1.208 142 K HN 0.600 nan 8.250 nan 0.000 0.432 143 T N -0.694 113.899 114.554 0.066 0.000 2.795 143 T HA 0.599 4.941 4.350 -0.014 0.000 0.282 143 T C 0.057 174.823 174.700 0.110 0.000 0.980 143 T CA -0.749 61.437 62.100 0.143 0.000 1.012 143 T CB 0.232 69.232 68.868 0.220 0.000 0.936 143 T HN 0.378 nan 8.240 nan 0.000 0.457 144 I N 4.015 124.654 120.570 0.115 0.000 2.436 144 I HA 0.335 4.496 4.170 -0.014 0.000 0.289 144 I C -2.271 173.906 176.117 0.099 0.000 1.010 144 I CA -2.996 58.348 61.300 0.075 0.000 1.098 144 I CB 2.500 40.518 38.000 0.029 0.000 1.266 144 I HN 0.416 nan 8.210 nan 0.000 0.434 145 P HA 0.117 nan 4.420 nan 0.000 0.232 145 P C 0.047 177.395 177.300 0.079 0.000 1.738 145 P CA 0.079 63.230 63.100 0.083 0.000 0.948 145 P CB -0.299 31.435 31.700 0.057 0.000 1.943 146 I N 1.086 121.713 120.570 0.095 0.000 2.779 146 I HA 0.057 4.218 4.170 -0.014 0.000 0.285 146 I C 0.304 176.496 176.117 0.124 0.000 1.134 146 I CA 0.085 61.436 61.300 0.085 0.000 1.398 146 I CB 0.687 38.724 38.000 0.062 0.000 1.404 146 I HN 0.037 nan 8.210 nan 0.000 0.587 147 D N 4.623 125.087 120.400 0.106 0.000 2.423 147 D HA 0.426 5.057 4.640 -0.014 0.000 0.238 147 D C 0.511 176.956 176.300 0.242 0.000 1.142 147 D CA 1.117 55.193 54.000 0.127 0.000 0.884 147 D CB 0.657 41.513 40.800 0.092 0.000 1.199 147 D HN 0.881 nan 8.370 nan 0.000 0.438 148 G N 1.833 110.746 108.800 0.189 0.000 2.631 148 G HA2 -0.174 3.777 3.960 -0.014 0.000 0.504 148 G HA3 -0.174 3.777 3.960 -0.014 0.000 0.504 148 G C -0.863 174.032 174.900 -0.009 0.000 1.306 148 G CA -0.776 44.429 45.100 0.176 0.000 0.897 148 G HN 0.474 nan 8.290 nan 0.000 0.520 149 D N 1.012 121.168 120.400 -0.405 0.000 2.713 149 D HA 0.503 5.135 4.640 -0.014 0.000 0.229 149 D C -0.236 175.602 176.300 -0.771 0.000 1.136 149 D CA 0.796 54.519 54.000 -0.461 0.000 1.010 149 D CB -0.455 40.109 40.800 -0.393 0.000 1.084 149 D HN 0.274 nan 8.370 nan 0.000 0.495 150 F N 0.402 120.397 119.950 0.075 0.000 2.599 150 F HA 0.372 4.890 4.527 -0.014 0.000 0.311 150 F C -0.281 175.636 175.800 0.195 0.000 1.076 150 F CA -1.456 56.608 58.000 0.106 0.000 0.937 150 F CB 1.645 40.681 39.000 0.059 0.000 1.282 150 F HN -0.133 nan 8.300 nan 0.000 0.460 151 F N 2.279 122.371 119.950 0.238 0.000 2.388 151 F HA 0.653 5.172 4.527 -0.014 0.000 0.358 151 F C -0.414 175.518 175.800 0.219 0.000 1.122 151 F CA -0.986 57.130 58.000 0.194 0.000 1.056 151 F CB 1.045 40.145 39.000 0.167 0.000 1.155 151 F HN 0.280 nan 8.300 nan 0.000 0.461 152 S N 6.819 122.502 115.700 -0.029 0.000 2.500 152 S HA 0.788 5.250 4.470 -0.014 0.000 0.301 152 S C -1.439 173.027 174.600 -0.223 0.000 1.092 152 S CA -0.312 57.759 58.200 -0.214 0.000 1.030 152 S CB 0.641 63.787 63.200 -0.090 0.000 1.031 152 S HN 0.690 nan 8.310 nan 0.000 0.483 153 Y N 0.068 120.127 120.300 -0.401 0.000 2.625 153 Y HA 0.773 5.314 4.550 -0.015 0.000 0.338 153 Y C -0.603 175.194 175.900 -0.171 0.000 1.123 153 Y CA -1.084 56.845 58.100 -0.285 0.000 1.046 153 Y CB 0.912 39.146 38.460 -0.377 0.000 1.299 153 Y HN 0.524 nan 8.280 nan 0.000 0.464 154 T N -0.200 114.375 114.554 0.036 0.000 2.829 154 T HA 0.656 4.998 4.350 -0.014 0.000 0.280 154 T C -0.779 173.981 174.700 0.099 0.000 0.999 154 T CA -1.031 61.072 62.100 0.005 0.000 0.983 154 T CB 1.504 70.400 68.868 0.046 0.000 0.968 154 T HN 0.795 nan 8.240 nan 0.000 0.446 155 R N 1.613 122.173 120.500 0.099 0.000 2.312 155 R HA 0.306 4.637 4.340 -0.014 0.000 0.311 155 R C -0.186 176.253 176.300 0.232 0.000 1.004 155 R CA -0.639 55.544 56.100 0.139 0.000 0.902 155 R CB 0.771 31.144 30.300 0.122 0.000 1.073 155 R HN 0.724 nan 8.270 nan 0.000 0.457 156 H N 2.526 121.620 119.070 0.039 0.000 2.787 156 H HA 0.112 4.659 4.556 -0.014 0.000 0.275 156 H C -0.291 175.090 175.328 0.089 0.000 1.183 156 H CA -0.370 55.709 56.048 0.052 0.000 1.290 156 H CB 0.795 30.574 29.762 0.027 0.000 1.438 156 H HN 0.416 nan 8.280 nan 0.000 0.487 157 E N 4.040 124.350 120.200 0.184 0.000 2.250 157 E HA 0.229 4.571 4.350 -0.014 0.000 0.265 157 E C -2.456 174.254 176.600 0.184 0.000 1.033 157 E CA -2.301 54.197 56.400 0.162 0.000 0.888 157 E CB 0.967 30.749 29.700 0.138 0.000 1.151 157 E HN 0.372 nan 8.360 nan 0.000 0.412 158 P HA -0.072 nan 4.420 nan 0.000 0.271 158 P C 0.646 178.074 177.300 0.213 0.000 1.216 158 P CA 0.055 63.316 63.100 0.269 0.000 0.776 158 P CB 0.720 32.687 31.700 0.445 0.000 0.881 159 V N 2.408 122.389 119.914 0.112 0.000 2.407 159 V HA -0.029 4.082 4.120 -0.014 0.000 0.248 159 V C 1.191 177.235 176.094 -0.083 0.000 1.055 159 V CA 2.918 65.233 62.300 0.024 0.000 1.049 159 V CB -1.094 30.718 31.823 -0.018 0.000 0.662 159 V HN 0.979 nan 8.190 nan 0.000 0.455 160 G N -1.269 107.374 108.800 -0.262 0.000 2.246 160 G HA2 -0.126 3.825 3.960 -0.014 0.000 0.196 160 G HA3 -0.126 3.825 3.960 -0.014 0.000 0.196 160 G C -0.468 174.030 174.900 -0.671 0.000 1.180 160 G CA -0.168 44.387 45.100 -0.908 0.000 1.291 160 G HN 0.506 nan 8.290 nan 0.000 0.508 161 V N 1.330 120.969 119.914 -0.458 0.000 2.405 161 V HA 0.428 4.540 4.120 -0.014 0.000 0.264 161 V C 0.283 176.305 176.094 -0.120 0.000 1.048 161 V CA -0.193 61.965 62.300 -0.238 0.000 0.966 161 V CB 0.375 32.097 31.823 -0.169 0.000 1.015 161 V HN 0.785 nan 8.190 nan 0.000 0.477 162 C N 4.861 124.129 119.300 -0.053 0.000 2.281 162 C HA 0.680 5.131 4.460 -0.014 0.000 0.325 162 C C 1.032 176.036 174.990 0.024 0.000 1.282 162 C CA -0.954 58.081 59.018 0.028 0.000 1.640 162 C CB 0.345 28.184 27.740 0.166 0.000 2.288 162 C HN 0.995 nan 8.230 nan 0.000 0.507 163 G N 3.119 111.933 108.800 0.023 0.000 2.320 163 G HA2 0.511 4.462 3.960 -0.014 0.000 0.300 163 G HA3 0.511 4.462 3.960 -0.014 0.000 0.300 163 G C -0.752 174.192 174.900 0.074 0.000 1.126 163 G CA -0.125 44.994 45.100 0.031 0.000 0.896 163 G HN 0.811 nan 8.290 nan 0.000 0.436 164 Q N 1.720 121.564 119.800 0.074 0.000 2.325 164 Q HA 0.422 4.754 4.340 -0.014 0.000 0.270 164 Q C -0.692 175.360 176.000 0.087 0.000 1.020 164 Q CA -0.414 55.446 55.803 0.093 0.000 0.785 164 Q CB 2.693 31.479 28.738 0.080 0.000 1.259 164 Q HN 0.518 nan 8.270 nan 0.000 0.452 165 I N 5.043 125.684 120.570 0.119 0.000 2.355 165 I HA 0.444 4.606 4.170 -0.014 0.000 0.288 165 I C -0.134 175.985 176.117 0.003 0.000 0.999 165 I CA -0.749 60.625 61.300 0.125 0.000 1.163 165 I CB 0.824 39.009 38.000 0.308 0.000 1.316 165 I HN 0.543 nan 8.210 nan 0.000 0.454 166 I N 5.347 125.905 120.570 -0.020 0.000 2.740 166 I HA 0.778 4.939 4.170 -0.014 0.000 0.303 166 I C -2.782 173.273 176.117 -0.103 0.000 1.044 166 I CA -2.303 58.945 61.300 -0.088 0.000 1.064 166 I CB 2.216 40.188 38.000 -0.047 0.000 1.249 166 I HN 0.189 nan 8.210 nan 0.000 0.433 167 P HA 0.268 nan 4.420 nan 0.000 0.301 167 P C -0.158 177.063 177.300 -0.131 0.000 1.309 167 P CA -0.380 62.570 63.100 -0.249 0.000 0.782 167 P CB 0.431 31.875 31.700 -0.427 0.000 1.282 168 W N 0.071 121.352 121.300 -0.031 0.000 3.107 168 W HA 0.069 4.718 4.660 -0.019 0.000 0.293 168 W C 0.767 177.233 176.519 -0.088 0.000 1.239 168 W CA 0.226 57.541 57.345 -0.050 0.000 1.653 168 W CB -1.364 28.066 29.460 -0.050 0.000 1.068 168 W HN 0.223 nan 8.180 nan 0.000 0.615 169 N N 2.143 120.700 118.700 -0.239 0.000 2.216 169 N HA -0.170 4.561 4.740 -0.014 0.000 0.183 169 N C -0.101 175.082 175.510 -0.546 0.000 1.017 169 N CA 0.874 53.751 53.050 -0.290 0.000 0.861 169 N CB -1.150 37.079 38.487 -0.430 0.000 0.986 169 N HN 0.079 nan 8.380 nan 0.000 0.428 170 F N -0.119 119.718 119.950 -0.189 0.000 2.660 170 F HA 0.453 4.970 4.527 -0.016 0.000 0.352 170 F C -1.797 173.885 175.800 -0.196 0.000 1.257 170 F CA -2.127 55.741 58.000 -0.221 0.000 1.200 170 F CB 2.167 40.946 39.000 -0.367 0.000 1.473 170 F HN -0.143 nan 8.300 nan 0.000 0.561 171 P HA -0.163 nan 4.420 nan 0.000 0.213 171 P C 1.932 179.223 177.300 -0.014 0.000 1.170 171 P CA 1.527 64.627 63.100 0.000 0.000 0.898 171 P CB 0.434 32.147 31.700 0.020 0.000 0.787 172 L N -1.798 119.420 121.223 -0.009 0.000 2.056 172 L HA -0.150 4.182 4.340 -0.014 0.000 0.207 172 L C 2.431 179.271 176.870 -0.050 0.000 1.078 172 L CA 0.929 55.763 54.840 -0.009 0.000 0.749 172 L CB -0.933 41.130 42.059 0.007 0.000 0.901 172 L HN -0.026 nan 8.230 nan 0.000 0.433 173 L N -0.796 120.365 121.223 -0.104 0.000 2.017 173 L HA -0.198 4.133 4.340 -0.014 0.000 0.208 173 L C 2.463 179.062 176.870 -0.452 0.000 1.073 173 L CA 1.795 56.467 54.840 -0.280 0.000 0.745 173 L CB -0.378 41.425 42.059 -0.427 0.000 0.894 173 L HN 0.166 nan 8.230 nan 0.000 0.432 174 M N -0.931 118.439 119.600 -0.385 0.000 2.159 174 M HA -0.219 4.252 4.480 -0.014 0.000 0.263 174 M C 2.250 178.502 176.300 -0.081 0.000 1.063 174 M CA 1.561 56.681 55.300 -0.300 0.000 1.110 174 M CB -1.244 31.230 32.600 -0.210 0.000 1.374 174 M HN 0.514 nan 8.290 nan 0.000 0.411 175 Q N 0.039 119.805 119.800 -0.057 0.000 2.084 175 Q HA -0.144 4.187 4.340 -0.014 0.000 0.202 175 Q C 2.000 178.012 176.000 0.020 0.000 0.978 175 Q CA 2.106 57.901 55.803 -0.013 0.000 0.844 175 Q CB -0.015 28.716 28.738 -0.013 0.000 0.898 175 Q HN 0.477 nan 8.270 nan 0.000 0.426 176 A N -0.166 122.682 122.820 0.046 0.000 1.898 176 A HA -0.160 4.151 4.320 -0.014 0.000 0.216 176 A C 1.531 179.265 177.584 0.251 0.000 1.181 176 A CA 1.091 53.206 52.037 0.129 0.000 0.620 176 A CB -1.062 18.033 19.000 0.159 0.000 0.819 176 A HN 0.633 nan 8.150 nan 0.000 0.442 177 W N 0.605 121.901 121.300 -0.007 0.000 2.364 177 W HA -0.060 4.591 4.660 -0.015 0.000 0.281 177 W C 2.081 178.564 176.519 -0.061 0.000 1.219 177 W CA 1.319 58.666 57.345 0.004 0.000 1.220 177 W CB -0.160 29.294 29.460 -0.009 0.000 1.127 177 W HN 0.266 nan 8.180 nan 0.000 0.556 178 K N -0.565 119.923 120.400 0.147 0.000 2.128 178 K HA 0.091 4.402 4.320 -0.014 0.000 0.202 178 K C 2.044 178.553 176.600 -0.152 0.000 1.050 178 K CA 0.596 56.889 56.287 0.012 0.000 0.966 178 K CB -0.804 31.726 32.500 0.050 0.000 0.759 178 K HN 0.204 nan 8.250 nan 0.000 0.454 179 L N 0.441 121.604 121.223 -0.100 0.000 2.072 179 L HA -0.076 4.255 4.340 -0.014 0.000 0.205 179 L C 2.504 179.270 176.870 -0.172 0.000 1.079 179 L CA 1.346 56.098 54.840 -0.147 0.000 0.752 179 L CB -1.072 40.918 42.059 -0.115 0.000 0.906 179 L HN 0.272 nan 8.230 nan 0.000 0.436 180 G N 1.203 109.928 108.800 -0.124 0.000 2.586 180 G HA2 -0.249 3.702 3.960 -0.014 0.000 0.218 180 G HA3 -0.249 3.702 3.960 -0.014 0.000 0.218 180 G C -0.758 173.877 174.900 -0.441 0.000 1.216 180 G CA 1.045 46.072 45.100 -0.121 0.000 0.786 180 G HN 0.334 nan 8.290 nan 0.000 0.583 181 P HA 0.066 nan 4.420 nan 0.000 0.217 181 P C 2.105 179.015 177.300 -0.649 0.000 1.151 181 P CA 1.903 64.437 63.100 -0.943 0.000 0.828 181 P CB -0.185 30.984 31.700 -0.884 0.000 0.788 182 A N -0.050 122.273 122.820 -0.829 0.000 1.877 182 A HA -0.136 4.175 4.320 -0.014 0.000 0.216 182 A C 2.253 179.750 177.584 -0.145 0.000 1.186 182 A CA 1.521 53.139 52.037 -0.697 0.000 0.620 182 A CB -1.672 16.955 19.000 -0.622 0.000 0.822 182 A HN 0.112 nan 8.150 nan 0.000 0.443 183 L N -0.940 120.261 121.223 -0.037 0.000 2.156 183 L HA -0.076 4.255 4.340 -0.014 0.000 0.208 183 L C 3.010 180.057 176.870 0.295 0.000 1.095 183 L CA 0.731 55.738 54.840 0.278 0.000 0.770 183 L CB -0.528 41.687 42.059 0.260 0.000 0.914 183 L HN 0.425 nan 8.230 nan 0.000 0.439 184 A N 0.371 123.271 122.820 0.134 0.000 1.933 184 A HA -0.191 4.120 4.320 -0.014 0.000 0.218 184 A C 2.235 179.882 177.584 0.106 0.000 1.175 184 A CA 2.203 54.328 52.037 0.148 0.000 0.628 184 A CB -0.819 18.286 19.000 0.175 0.000 0.814 184 A HN 0.496 nan 8.150 nan 0.000 0.444 185 T N -4.332 110.265 114.554 0.072 0.000 3.144 185 T HA 0.427 4.768 4.350 -0.014 0.000 0.249 185 T C 1.222 175.990 174.700 0.113 0.000 1.089 185 T CA 0.927 63.079 62.100 0.088 0.000 0.989 185 T CB 0.111 69.026 68.868 0.078 0.000 0.992 185 T HN 1.675 nan 8.240 nan 0.000 0.540 186 G N 1.677 110.552 108.800 0.125 0.000 2.136 186 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.242 186 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.242 186 G C 0.028 175.193 174.900 0.442 0.000 0.989 186 G CA -0.228 44.897 45.100 0.043 0.000 0.682 186 G HN 0.576 nan 8.290 nan 0.000 0.522 187 N N -0.633 118.344 118.700 0.461 0.000 2.327 187 N HA 0.581 5.312 4.740 -0.014 0.000 0.257 187 N C 0.492 176.294 175.510 0.486 0.000 1.281 187 N CA 0.667 53.952 53.050 0.393 0.000 0.942 187 N CB 1.522 40.127 38.487 0.195 0.000 1.199 187 N HN 0.814 nan 8.380 nan 0.000 0.532 188 V N -2.584 117.435 119.914 0.176 0.000 2.914 188 V HA 0.718 4.829 4.120 -0.014 0.000 0.314 188 V C -0.387 175.688 176.094 -0.032 0.000 1.084 188 V CA -0.815 61.513 62.300 0.047 0.000 0.963 188 V CB 1.722 33.583 31.823 0.063 0.000 1.025 188 V HN 0.245 nan 8.190 nan 0.000 0.432 189 V N 2.805 122.677 119.914 -0.070 0.000 2.656 189 V HA 0.613 4.724 4.120 -0.014 0.000 0.307 189 V C -0.510 175.550 176.094 -0.056 0.000 1.051 189 V CA -0.528 61.738 62.300 -0.057 0.000 0.893 189 V CB 2.064 33.842 31.823 -0.075 0.000 0.999 189 V HN 0.805 nan 8.190 nan 0.000 0.426 190 V N 5.605 125.495 119.914 -0.041 0.000 2.349 190 V HA 0.474 4.585 4.120 -0.014 0.000 0.284 190 V C -0.188 175.905 176.094 -0.003 0.000 1.014 190 V CA -0.254 62.026 62.300 -0.034 0.000 0.826 190 V CB 1.386 33.170 31.823 -0.065 0.000 1.009 190 V HN 0.904 nan 8.190 nan 0.000 0.431 191 M N 5.086 124.693 119.600 0.011 0.000 2.268 191 M HA 0.571 5.042 4.480 -0.014 0.000 0.344 191 M C -0.602 175.727 176.300 0.049 0.000 1.106 191 M CA -0.562 54.754 55.300 0.027 0.000 1.010 191 M CB 1.310 33.917 32.600 0.012 0.000 1.649 191 M HN 0.373 nan 8.290 nan 0.000 0.443 192 K N 5.503 125.938 120.400 0.059 0.000 2.316 192 K HA 0.389 4.700 4.320 -0.014 0.000 0.267 192 K C -1.122 175.516 176.600 0.063 0.000 1.025 192 K CA -0.335 55.994 56.287 0.070 0.000 0.896 192 K CB 0.623 33.171 32.500 0.079 0.000 1.124 192 K HN 0.678 nan 8.250 nan 0.000 0.451 193 V N 0.862 120.818 119.914 0.070 0.000 2.997 193 V HA 0.701 4.813 4.120 -0.014 0.000 0.311 193 V C 0.374 176.498 176.094 0.051 0.000 1.066 193 V CA -1.111 61.227 62.300 0.064 0.000 1.039 193 V CB 1.124 32.996 31.823 0.083 0.000 1.081 193 V HN 0.689 nan 8.190 nan 0.000 0.467 194 A N 1.972 124.827 122.820 0.059 0.000 2.401 194 A HA 0.387 4.699 4.320 -0.014 0.000 0.259 194 A C 1.211 178.796 177.584 0.002 0.000 1.103 194 A CA 0.104 52.176 52.037 0.058 0.000 0.789 194 A CB 0.177 19.283 19.000 0.176 0.000 1.035 194 A HN 1.095 nan 8.150 nan 0.000 0.491 195 E N 2.047 122.143 120.200 -0.174 0.000 2.268 195 E HA -0.246 4.095 4.350 -0.014 0.000 0.195 195 E C 0.968 177.513 176.600 -0.091 0.000 0.995 195 E CA 1.483 57.684 56.400 -0.331 0.000 0.836 195 E CB -0.219 28.807 29.700 -1.124 0.000 0.763 195 E HN 0.810 nan 8.360 nan 0.000 0.491 196 Q N 0.796 120.542 119.800 -0.091 0.000 2.230 196 Q HA -0.011 4.320 4.340 -0.014 0.000 0.202 196 Q C 0.716 176.709 176.000 -0.012 0.000 0.963 196 Q CA 1.780 57.522 55.803 -0.102 0.000 0.866 196 Q CB 0.371 28.937 28.738 -0.287 0.000 0.931 196 Q HN 0.468 nan 8.270 nan 0.000 0.452 197 T N -4.214 110.374 114.554 0.056 0.000 3.816 197 T HA 0.325 4.666 4.350 -0.014 0.000 0.232 197 T C -2.632 172.120 174.700 0.087 0.000 1.125 197 T CA -1.319 60.823 62.100 0.069 0.000 1.609 197 T CB 0.963 69.887 68.868 0.094 0.000 0.805 197 T HN -0.100 nan 8.240 nan 0.000 0.647 198 P HA 0.260 nan 4.420 nan 0.000 0.234 198 P C 1.616 178.982 177.300 0.110 0.000 1.175 198 P CA -0.041 63.138 63.100 0.131 0.000 0.801 198 P CB 0.236 32.055 31.700 0.198 0.000 0.891 199 L N -0.102 121.169 121.223 0.080 0.000 2.027 199 L HA -0.128 4.203 4.340 -0.014 0.000 0.206 199 L C 2.545 179.486 176.870 0.118 0.000 1.074 199 L CA 2.349 57.237 54.840 0.080 0.000 0.745 199 L CB -1.863 40.220 42.059 0.039 0.000 0.898 199 L HN 0.103 nan 8.230 nan 0.000 0.433 200 T N -2.214 112.391 114.554 0.086 0.000 2.821 200 T HA -0.110 4.231 4.350 -0.014 0.000 0.267 200 T C 1.991 176.780 174.700 0.148 0.000 1.046 200 T CA 0.907 63.071 62.100 0.105 0.000 1.139 200 T CB -0.439 68.456 68.868 0.044 0.000 0.871 200 T HN 0.306 nan 8.240 nan 0.000 0.454 201 A N 1.897 124.782 122.820 0.109 0.000 1.908 201 A HA 0.101 4.412 4.320 -0.014 0.000 0.218 201 A C 2.451 180.101 177.584 0.110 0.000 1.181 201 A CA 1.451 53.540 52.037 0.087 0.000 0.627 201 A CB -0.941 18.100 19.000 0.069 0.000 0.818 201 A HN 0.554 nan 8.150 nan 0.000 0.445 202 L N -2.438 118.893 121.223 0.180 0.000 2.056 202 L HA -0.175 4.156 4.340 -0.014 0.000 0.207 202 L C 2.598 179.649 176.870 0.302 0.000 1.078 202 L CA 1.748 56.763 54.840 0.291 0.000 0.749 202 L CB -0.710 41.520 42.059 0.284 0.000 0.901 202 L HN 0.566 nan 8.230 nan 0.000 0.433 203 Y N 0.415 120.807 120.300 0.154 0.000 2.224 203 Y HA -0.208 4.334 4.550 -0.014 0.000 0.289 203 Y C 2.394 178.359 175.900 0.108 0.000 1.146 203 Y CA 1.400 59.599 58.100 0.166 0.000 1.182 203 Y CB -0.116 38.493 38.460 0.249 0.000 0.983 203 Y HN -0.161 nan 8.280 nan 0.000 0.524 204 V N 0.380 120.381 119.914 0.145 0.000 2.407 204 V HA -0.336 3.775 4.120 -0.014 0.000 0.248 204 V C 2.674 178.661 176.094 -0.179 0.000 1.055 204 V CA 1.562 63.866 62.300 0.007 0.000 1.049 204 V CB -1.590 30.256 31.823 0.037 0.000 0.662 204 V HN 0.576 nan 8.190 nan 0.000 0.455 205 A N 0.489 123.144 122.820 -0.275 0.000 1.903 205 A HA -0.345 3.966 4.320 -0.014 0.000 0.219 205 A C 2.087 179.270 177.584 -0.667 0.000 1.191 205 A CA 2.555 54.134 52.037 -0.763 0.000 0.638 205 A CB -0.876 17.404 19.000 -1.200 0.000 0.823 205 A HN 0.571 nan 8.150 nan 0.000 0.451 206 N N -0.140 118.408 118.700 -0.253 0.000 2.149 206 N HA -0.091 4.641 4.740 -0.014 0.000 0.188 206 N C 1.539 176.957 175.510 -0.155 0.000 1.019 206 N CA 1.502 54.500 53.050 -0.086 0.000 0.857 206 N CB -0.394 37.999 38.487 -0.156 0.000 0.997 206 N HN 0.547 nan 8.380 nan 0.000 0.426 207 L N -0.350 120.738 121.223 -0.224 0.000 2.156 207 L HA -0.019 4.312 4.340 -0.014 0.000 0.208 207 L C 2.020 178.880 176.870 -0.016 0.000 1.095 207 L CA 0.510 55.285 54.840 -0.108 0.000 0.770 207 L CB -0.300 41.717 42.059 -0.070 0.000 0.914 207 L HN 0.142 nan 8.230 nan 0.000 0.439 208 I N 0.354 120.877 120.570 -0.080 0.000 2.208 208 I HA -0.334 3.827 4.170 -0.014 0.000 0.245 208 I C 2.768 178.984 176.117 0.165 0.000 1.097 208 I CA 1.478 62.766 61.300 -0.020 0.000 1.363 208 I CB -0.237 37.603 38.000 -0.266 0.000 1.051 208 I HN 0.250 nan 8.210 nan 0.000 0.413 209 K N 1.064 121.536 120.400 0.119 0.000 2.026 209 K HA -0.271 4.041 4.320 -0.014 0.000 0.208 209 K C 2.125 178.803 176.600 0.130 0.000 1.048 209 K CA 1.868 58.262 56.287 0.178 0.000 0.929 209 K CB -0.168 32.459 32.500 0.212 0.000 0.713 209 K HN 0.263 nan 8.250 nan 0.000 0.439 210 E N -0.206 120.045 120.200 0.085 0.000 2.160 210 E HA -0.192 4.150 4.350 -0.014 0.000 0.195 210 E C 1.653 178.300 176.600 0.078 0.000 0.991 210 E CA 1.019 57.456 56.400 0.061 0.000 0.810 210 E CB -0.112 29.601 29.700 0.021 0.000 0.742 210 E HN 0.475 nan 8.360 nan 0.000 0.466 211 A N -0.047 122.847 122.820 0.123 0.000 2.067 211 A HA 0.067 4.378 4.320 -0.014 0.000 0.219 211 A C 1.842 179.455 177.584 0.049 0.000 1.158 211 A CA 1.376 53.486 52.037 0.122 0.000 0.661 211 A CB -0.383 18.772 19.000 0.258 0.000 0.801 211 A HN 0.514 nan 8.150 nan 0.000 0.452 212 G N -2.726 106.133 108.800 0.097 0.000 2.154 212 G HA2 -0.167 3.784 3.960 -0.014 0.000 0.186 212 G HA3 -0.167 3.784 3.960 -0.014 0.000 0.186 212 G C -0.057 174.854 174.900 0.018 0.000 1.000 212 G CA -0.231 44.895 45.100 0.043 0.000 0.664 212 G HN 0.264 nan 8.290 nan 0.000 0.513 213 F N 1.683 121.651 119.950 0.030 0.000 2.572 213 F HA 0.393 4.912 4.527 -0.014 0.000 0.370 213 F C -1.036 174.738 175.800 -0.044 0.000 1.103 213 F CA -1.299 56.683 58.000 -0.031 0.000 1.286 213 F CB 0.414 39.331 39.000 -0.138 0.000 1.105 213 F HN -0.072 nan 8.300 nan 0.000 0.583 214 P HA 0.061 nan 4.420 nan 0.000 0.268 214 P C -2.557 174.742 177.300 -0.002 0.000 1.208 214 P CA -0.962 62.179 63.100 0.068 0.000 0.777 214 P CB -0.071 31.703 31.700 0.123 0.000 0.875 215 P HA 0.084 nan 4.420 nan 0.000 0.268 215 P C 0.991 178.238 177.300 -0.090 0.000 1.204 215 P CA 1.082 64.139 63.100 -0.072 0.000 0.768 215 P CB 0.113 31.774 31.700 -0.065 0.000 0.842 216 G N 1.267 109.985 108.800 -0.137 0.000 2.225 216 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.254 216 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.254 216 G C 0.968 175.785 174.900 -0.138 0.000 0.988 216 G CA 0.242 45.269 45.100 -0.122 0.000 0.625 216 G HN 0.400 nan 8.290 nan 0.000 0.527 217 V N -0.161 119.621 119.914 -0.220 0.000 2.427 217 V HA 0.111 4.222 4.120 -0.014 0.000 0.248 217 V C 1.386 177.299 176.094 -0.301 0.000 1.051 217 V CA 1.944 63.998 62.300 -0.410 0.000 1.048 217 V CB 0.187 31.508 31.823 -0.837 0.000 0.666 217 V HN 0.395 nan 8.190 nan 0.000 0.456 218 V N 1.518 121.310 119.914 -0.205 0.000 2.531 218 V HA 0.491 4.602 4.120 -0.014 0.000 0.301 218 V C -0.860 175.254 176.094 0.033 0.000 1.034 218 V CA -0.787 61.439 62.300 -0.122 0.000 0.865 218 V CB 1.853 33.557 31.823 -0.199 0.000 0.995 218 V HN 0.425 nan 8.190 nan 0.000 0.424 219 N N 5.289 123.999 118.700 0.018 0.000 2.249 219 N HA 0.656 5.388 4.740 -0.014 0.000 0.296 219 N C -1.329 174.230 175.510 0.081 0.000 1.051 219 N CA -0.443 52.644 53.050 0.062 0.000 0.815 219 N CB 3.097 41.551 38.487 -0.054 0.000 1.487 219 N HN 0.489 nan 8.380 nan 0.000 0.475 220 I N 1.379 122.043 120.570 0.156 0.000 2.466 220 I HA 0.345 4.507 4.170 -0.014 0.000 0.289 220 I C -0.540 175.666 176.117 0.149 0.000 1.026 220 I CA -1.004 60.370 61.300 0.124 0.000 1.078 220 I CB 2.217 40.279 38.000 0.104 0.000 1.249 220 I HN 0.044 nan 8.210 nan 0.000 0.429 221 V N 7.743 127.730 119.914 0.121 0.000 2.304 221 V HA 0.301 4.413 4.120 -0.014 0.000 0.278 221 V C -2.129 174.062 176.094 0.162 0.000 1.018 221 V CA -1.569 60.814 62.300 0.138 0.000 0.814 221 V CB 1.367 33.246 31.823 0.092 0.000 1.021 221 V HN 0.566 nan 8.190 nan 0.000 0.440 222 P HA 0.536 nan 4.420 nan 0.000 0.275 222 P C 0.170 177.633 177.300 0.272 0.000 1.227 222 P CA 0.518 63.780 63.100 0.270 0.000 0.781 222 P CB 1.998 33.924 31.700 0.375 0.000 0.906 223 G N 0.969 109.817 108.800 0.080 0.000 2.336 223 G HA2 0.371 4.322 3.960 -0.014 0.000 0.286 223 G HA3 0.371 4.322 3.960 -0.014 0.000 0.286 223 G C -1.757 172.981 174.900 -0.269 0.000 1.269 223 G CA -0.689 44.401 45.100 -0.017 0.000 0.873 223 G HN 0.246 nan 8.290 nan 0.000 0.494 224 F N 0.078 119.911 119.950 -0.195 0.000 2.461 224 F HA 0.634 5.153 4.527 -0.014 0.000 0.332 224 F C 1.737 177.508 175.800 -0.048 0.000 1.073 224 F CA 0.554 58.462 58.000 -0.152 0.000 1.017 224 F CB 1.325 40.230 39.000 -0.157 0.000 1.301 224 F HN 0.653 nan 8.300 nan 0.000 0.492 225 G N 0.209 109.106 108.800 0.161 0.000 2.424 225 G HA2 -0.073 3.878 3.960 -0.014 0.000 0.214 225 G HA3 -0.073 3.878 3.960 -0.014 0.000 0.214 225 G C -1.162 173.793 174.900 0.091 0.000 1.202 225 G CA 0.486 45.654 45.100 0.112 0.000 0.793 225 G HN 0.472 nan 8.290 nan 0.000 0.534 226 P HA 0.037 nan 4.420 nan 0.000 0.236 226 P C 1.422 178.747 177.300 0.042 0.000 1.172 226 P CA 1.797 64.925 63.100 0.046 0.000 0.759 226 P CB 0.153 31.874 31.700 0.034 0.000 0.843 227 T N -4.199 110.396 114.554 0.068 0.000 3.571 227 T HA 0.336 4.677 4.350 -0.014 0.000 0.217 227 T C 1.912 176.655 174.700 0.071 0.000 0.925 227 T CA 0.539 62.676 62.100 0.060 0.000 1.376 227 T CB -0.983 67.921 68.868 0.061 0.000 1.375 227 T HN -0.123 nan 8.240 nan 0.000 0.404 228 A N 1.726 124.600 122.820 0.091 0.000 1.902 228 A HA 0.264 4.575 4.320 -0.014 0.000 0.217 228 A C 2.567 180.196 177.584 0.076 0.000 1.181 228 A CA 2.020 54.109 52.037 0.086 0.000 0.623 228 A CB -1.739 17.318 19.000 0.096 0.000 0.818 228 A HN 0.699 nan 8.150 nan 0.000 0.443 229 G N -0.468 108.379 108.800 0.078 0.000 2.433 229 G HA2 -0.012 3.939 3.960 -0.014 0.000 0.216 229 G HA3 -0.012 3.939 3.960 -0.014 0.000 0.216 229 G C 1.800 176.730 174.900 0.050 0.000 1.186 229 G CA 1.603 46.748 45.100 0.076 0.000 0.779 229 G HN 0.838 nan 8.290 nan 0.000 0.543 230 A N 1.150 123.992 122.820 0.036 0.000 1.940 230 A HA 0.203 4.514 4.320 -0.014 0.000 0.219 230 A C 2.818 180.421 177.584 0.033 0.000 1.176 230 A CA 2.376 54.422 52.037 0.016 0.000 0.631 230 A CB -0.810 18.195 19.000 0.009 0.000 0.814 230 A HN 0.869 nan 8.150 nan 0.000 0.446 231 A N -0.002 122.850 122.820 0.052 0.000 1.908 231 A HA -0.128 4.184 4.320 -0.014 0.000 0.218 231 A C 2.125 179.777 177.584 0.113 0.000 1.181 231 A CA 1.638 53.723 52.037 0.079 0.000 0.627 231 A CB -0.607 18.445 19.000 0.087 0.000 0.818 231 A HN 0.522 nan 8.150 nan 0.000 0.445 232 I N -0.422 120.198 120.570 0.084 0.000 2.252 232 I HA -0.247 3.914 4.170 -0.014 0.000 0.245 232 I C 2.952 179.113 176.117 0.074 0.000 1.102 232 I CA 1.027 62.370 61.300 0.071 0.000 1.385 232 I CB -0.352 37.676 38.000 0.047 0.000 1.064 232 I HN 0.351 nan 8.210 nan 0.000 0.414 233 A N -0.182 122.666 122.820 0.046 0.000 1.933 233 A HA -0.149 4.162 4.320 -0.014 0.000 0.218 233 A C 2.323 179.921 177.584 0.023 0.000 1.175 233 A CA 1.974 54.021 52.037 0.018 0.000 0.628 233 A CB -0.472 18.512 19.000 -0.026 0.000 0.814 233 A HN 0.391 nan 8.150 nan 0.000 0.444 234 S N -0.988 114.732 115.700 0.034 0.000 2.575 234 S HA 0.074 4.536 4.470 -0.014 0.000 0.215 234 S C 0.569 175.186 174.600 0.028 0.000 0.966 234 S CA -0.522 57.688 58.200 0.016 0.000 0.911 234 S CB -0.252 62.945 63.200 -0.005 0.000 0.780 234 S HN 0.665 nan 8.310 nan 0.000 0.514 235 H N 2.696 121.760 119.070 -0.010 0.000 2.886 235 H HA 0.091 4.638 4.556 -0.015 0.000 0.329 235 H C 0.816 176.138 175.328 -0.010 0.000 1.044 235 H CA 0.534 56.578 56.048 -0.007 0.000 1.456 235 H CB 0.664 30.423 29.762 -0.004 0.000 1.464 235 H HN 0.179 nan 8.280 nan 0.000 0.573 236 E N 3.014 123.130 120.200 -0.141 0.000 2.347 236 E HA -0.124 4.217 4.350 -0.014 0.000 0.196 236 E C 0.544 177.208 176.600 0.107 0.000 1.008 236 E CA 0.737 57.121 56.400 -0.027 0.000 0.852 236 E CB 0.296 29.936 29.700 -0.100 0.000 0.783 236 E HN 0.589 nan 8.360 nan 0.000 0.505 237 D N -0.235 120.380 120.400 0.358 0.000 2.479 237 D HA 0.048 4.679 4.640 -0.014 0.000 0.218 237 D C -0.656 175.718 176.300 0.123 0.000 1.177 237 D CA -0.048 54.092 54.000 0.233 0.000 0.830 237 D CB 0.656 41.595 40.800 0.232 0.000 1.014 237 D HN -0.221 nan 8.370 nan 0.000 0.503 238 V N 1.765 121.759 119.914 0.132 0.000 2.406 238 V HA 0.134 4.245 4.120 -0.014 0.000 0.272 238 V C 0.843 176.939 176.094 0.004 0.000 1.043 238 V CA -0.319 61.987 62.300 0.010 0.000 0.915 238 V CB 1.637 33.463 31.823 0.006 0.000 0.988 238 V HN 0.073 nan 8.190 nan 0.000 0.466 239 D N 2.841 123.219 120.400 -0.037 0.000 2.194 239 D HA 0.033 4.665 4.640 -0.014 0.000 0.204 239 D C 0.835 177.108 176.300 -0.045 0.000 0.964 239 D CA 1.033 55.008 54.000 -0.043 0.000 0.846 239 D CB 0.489 41.242 40.800 -0.079 0.000 0.962 239 D HN 0.368 nan 8.370 nan 0.000 0.490 240 K N 0.632 121.003 120.400 -0.047 0.000 2.523 240 K HA 0.367 4.678 4.320 -0.014 0.000 0.257 240 K C -1.942 174.641 176.600 -0.029 0.000 0.932 240 K CA -0.625 55.626 56.287 -0.060 0.000 0.812 240 K CB 2.971 35.407 32.500 -0.105 0.000 1.326 240 K HN -0.136 nan 8.250 nan 0.000 0.433 241 V N 2.439 122.339 119.914 -0.024 0.000 2.531 241 V HA 0.820 4.932 4.120 -0.014 0.000 0.301 241 V C -1.310 174.808 176.094 0.039 0.000 1.034 241 V CA -0.389 61.925 62.300 0.023 0.000 0.865 241 V CB 1.460 33.301 31.823 0.030 0.000 0.995 241 V HN 0.859 nan 8.190 nan 0.000 0.424 242 A N 6.671 129.546 122.820 0.093 0.000 2.318 242 A HA 0.862 5.173 4.320 -0.014 0.000 0.317 242 A C -1.286 176.419 177.584 0.201 0.000 1.159 242 A CA -0.478 51.633 52.037 0.125 0.000 0.799 242 A CB 1.019 20.109 19.000 0.150 0.000 1.194 242 A HN 1.274 nan 8.150 nan 0.000 0.479 243 F N 2.115 122.089 119.950 0.040 0.000 2.529 243 F HA 0.674 5.193 4.527 -0.014 0.000 0.320 243 F C -0.448 175.379 175.800 0.046 0.000 1.118 243 F CA -0.065 57.957 58.000 0.036 0.000 0.915 243 F CB 2.256 41.268 39.000 0.021 0.000 1.161 243 F HN 0.408 nan 8.300 nan 0.000 0.445 244 T N 4.775 118.838 114.554 -0.817 0.000 2.786 244 T HA 0.808 5.149 4.350 -0.014 0.000 0.283 244 T C -0.125 173.884 174.700 -1.153 0.000 0.992 244 T CA -0.362 61.318 62.100 -0.700 0.000 0.954 244 T CB 1.120 69.817 68.868 -0.286 0.000 0.934 244 T HN 1.095 nan 8.240 nan 0.000 0.440 245 G N 1.607 109.876 108.800 -0.885 0.000 2.348 245 G HA2 0.490 4.441 3.960 -0.014 0.000 0.296 245 G HA3 0.490 4.441 3.960 -0.014 0.000 0.296 245 G C -0.634 174.213 174.900 -0.089 0.000 1.258 245 G CA -0.509 44.277 45.100 -0.523 0.000 0.868 245 G HN 0.863 nan 8.290 nan 0.000 0.488 246 S N -0.572 115.160 115.700 0.053 0.000 2.572 246 S HA 0.342 4.803 4.470 -0.014 0.000 0.279 246 S C 1.411 176.128 174.600 0.195 0.000 1.341 246 S CA 1.029 59.268 58.200 0.065 0.000 1.043 246 S CB 1.212 64.442 63.200 0.051 0.000 0.887 246 S HN 0.803 nan 8.310 nan 0.000 0.516 247 T N 2.004 116.663 114.554 0.175 0.000 2.737 247 T HA -0.124 4.218 4.350 -0.014 0.000 0.269 247 T C 1.700 176.463 174.700 0.105 0.000 1.040 247 T CA 1.721 63.922 62.100 0.169 0.000 1.142 247 T CB -0.405 68.567 68.868 0.173 0.000 0.861 247 T HN 0.678 nan 8.240 nan 0.000 0.456 248 E N 0.715 120.969 120.200 0.090 0.000 2.085 248 E HA -0.076 4.265 4.350 -0.014 0.000 0.194 248 E C 2.190 178.797 176.600 0.012 0.000 0.994 248 E CA 0.863 57.290 56.400 0.046 0.000 0.801 248 E CB -0.223 29.507 29.700 0.051 0.000 0.743 248 E HN 0.417 nan 8.360 nan 0.000 0.453 249 I N 0.378 120.970 120.570 0.037 0.000 2.617 249 I HA -0.052 4.110 4.170 -0.014 0.000 0.256 249 I C 2.374 178.271 176.117 -0.365 0.000 1.167 249 I CA 0.837 62.080 61.300 -0.095 0.000 1.469 249 I CB -1.643 36.380 38.000 0.040 0.000 1.098 249 I HN 0.024 nan 8.210 nan 0.000 0.436 250 G N 1.256 109.964 108.800 -0.152 0.000 2.442 250 G HA2 -0.269 3.683 3.960 -0.014 0.000 0.219 250 G HA3 -0.269 3.683 3.960 -0.014 0.000 0.219 250 G C 1.898 176.705 174.900 -0.155 0.000 1.141 250 G CA 0.523 45.528 45.100 -0.158 0.000 0.763 250 G HN 0.311 nan 8.290 nan 0.000 0.554 251 R N -0.254 120.191 120.500 -0.092 0.000 2.083 251 R HA -0.043 4.289 4.340 -0.014 0.000 0.237 251 R C 2.685 178.920 176.300 -0.107 0.000 1.137 251 R CA 1.345 57.398 56.100 -0.077 0.000 0.951 251 R CB -0.678 29.593 30.300 -0.049 0.000 0.851 251 R HN 0.299 nan 8.270 nan 0.000 0.434 252 V N 1.517 121.349 119.914 -0.137 0.000 2.332 252 V HA -0.252 3.859 4.120 -0.014 0.000 0.248 252 V C 2.313 178.306 176.094 -0.168 0.000 1.055 252 V CA 1.528 63.747 62.300 -0.136 0.000 1.038 252 V CB -0.511 31.233 31.823 -0.132 0.000 0.651 252 V HN 0.275 nan 8.190 nan 0.000 0.450 253 I N -0.069 120.337 120.570 -0.273 0.000 2.208 253 I HA -0.303 3.858 4.170 -0.014 0.000 0.245 253 I C 2.543 178.578 176.117 -0.138 0.000 1.097 253 I CA 1.985 63.133 61.300 -0.255 0.000 1.363 253 I CB -1.082 36.666 38.000 -0.419 0.000 1.051 253 I HN 0.447 nan 8.210 nan 0.000 0.413 254 Q N 0.619 120.349 119.800 -0.117 0.000 2.046 254 Q HA -0.129 4.202 4.340 -0.014 0.000 0.200 254 Q C 2.406 178.369 176.000 -0.060 0.000 0.975 254 Q CA 1.486 57.246 55.803 -0.071 0.000 0.836 254 Q CB 0.142 28.846 28.738 -0.056 0.000 0.896 254 Q HN 0.289 nan 8.270 nan 0.000 0.428 255 V N 0.864 120.740 119.914 -0.064 0.000 2.332 255 V HA -0.304 3.807 4.120 -0.014 0.000 0.248 255 V C 2.279 178.344 176.094 -0.048 0.000 1.055 255 V CA 1.818 64.087 62.300 -0.052 0.000 1.038 255 V CB -1.027 30.765 31.823 -0.051 0.000 0.651 255 V HN 0.525 nan 8.190 nan 0.000 0.450 256 A N -0.095 122.691 122.820 -0.057 0.000 1.902 256 A HA -0.113 4.198 4.320 -0.014 0.000 0.217 256 A C 2.411 179.974 177.584 -0.036 0.000 1.181 256 A CA 2.043 54.053 52.037 -0.046 0.000 0.623 256 A CB -0.724 18.244 19.000 -0.054 0.000 0.818 256 A HN 0.580 nan 8.150 nan 0.000 0.443 257 A N -0.677 122.120 122.820 -0.039 0.000 1.969 257 A HA 0.167 4.479 4.320 -0.014 0.000 0.218 257 A C 2.322 179.889 177.584 -0.027 0.000 1.169 257 A CA 1.808 53.828 52.037 -0.029 0.000 0.635 257 A CB -1.117 17.864 19.000 -0.032 0.000 0.810 257 A HN 0.683 nan 8.150 nan 0.000 0.445 258 G N -1.108 107.673 108.800 -0.031 0.000 2.408 258 G HA2 -0.014 3.937 3.960 -0.014 0.000 0.215 258 G HA3 -0.014 3.937 3.960 -0.014 0.000 0.215 258 G C 1.700 176.585 174.900 -0.026 0.000 1.156 258 G CA 1.098 46.181 45.100 -0.029 0.000 0.793 258 G HN 0.484 nan 8.290 nan 0.000 0.535 259 S N 0.678 116.361 115.700 -0.028 0.000 2.428 259 S HA -0.034 4.427 4.470 -0.014 0.000 0.230 259 S C 2.406 176.991 174.600 -0.025 0.000 1.014 259 S CA 1.155 59.339 58.200 -0.026 0.000 0.957 259 S CB -0.056 63.128 63.200 -0.028 0.000 0.784 259 S HN 0.614 nan 8.310 nan 0.000 0.499 260 S N 3.491 119.177 115.700 -0.024 0.000 2.907 260 S HA 0.079 4.540 4.470 -0.014 0.000 0.166 260 S C 0.992 175.581 174.600 -0.018 0.000 0.956 260 S CA 0.193 58.379 58.200 -0.023 0.000 1.531 260 S CB -0.571 62.618 63.200 -0.018 0.000 0.573 260 S HN 0.524 nan 8.310 nan 0.000 0.488 261 N N 1.453 120.147 118.700 -0.011 0.000 2.238 261 N HA 0.208 4.939 4.740 -0.014 0.000 0.222 261 N C 0.121 175.625 175.510 -0.010 0.000 1.133 261 N CA -0.108 52.938 53.050 -0.008 0.000 0.854 261 N CB -0.667 37.822 38.487 0.003 0.000 1.041 261 N HN 0.660 nan 8.380 nan 0.000 0.510 262 L N -0.358 120.857 121.223 -0.015 0.000 3.717 262 L HA -0.295 4.037 4.340 -0.014 0.000 0.414 262 L C -0.048 176.810 176.870 -0.020 0.000 1.228 262 L CA 0.573 55.402 54.840 -0.019 0.000 0.918 262 L CB -1.825 40.222 42.059 -0.019 0.000 1.865 262 L HN 0.446 nan 8.230 nan 0.000 0.922 263 K N -0.178 120.211 120.400 -0.017 0.000 2.440 263 K HA 0.377 4.689 4.320 -0.014 0.000 0.270 263 K C 0.418 176.997 176.600 -0.034 0.000 0.980 263 K CA -0.593 55.681 56.287 -0.022 0.000 0.953 263 K CB 0.418 32.910 32.500 -0.013 0.000 0.925 263 K HN 0.013 nan 8.250 nan 0.000 0.497 264 R N 0.893 121.364 120.500 -0.048 0.000 2.643 264 R HA 0.215 4.547 4.340 -0.014 0.000 0.270 264 R C -0.582 175.679 176.300 -0.065 0.000 1.061 264 R CA -0.276 55.785 56.100 -0.065 0.000 1.107 264 R CB 0.773 31.018 30.300 -0.091 0.000 0.999 264 R HN 0.444 nan 8.270 nan 0.000 0.460 265 V N 1.815 121.693 119.914 -0.061 0.000 2.638 265 V HA 0.521 4.632 4.120 -0.014 0.000 0.306 265 V C -0.501 175.569 176.094 -0.040 0.000 1.052 265 V CA -0.703 61.572 62.300 -0.041 0.000 0.885 265 V CB 2.245 34.053 31.823 -0.025 0.000 0.999 265 V HN 1.002 nan 8.190 nan 0.000 0.424 266 T N 3.051 117.593 114.554 -0.020 0.000 2.907 266 T HA 0.886 5.228 4.350 -0.014 0.000 0.292 266 T C -0.989 173.760 174.700 0.082 0.000 1.043 266 T CA -0.773 61.331 62.100 0.006 0.000 1.003 266 T CB 1.891 70.742 68.868 -0.029 0.000 1.084 266 T HN 0.378 nan 8.240 nan 0.000 0.483 267 L N 1.402 122.683 121.223 0.096 0.000 2.436 267 L HA 0.559 4.890 4.340 -0.014 0.000 0.268 267 L C -0.531 176.417 176.870 0.129 0.000 0.974 267 L CA -0.906 54.034 54.840 0.166 0.000 0.826 267 L CB 2.384 44.550 42.059 0.179 0.000 1.291 267 L HN 0.650 nan 8.230 nan 0.000 0.406 268 E N 4.879 125.150 120.200 0.119 0.000 2.149 268 E HA 0.513 4.854 4.350 -0.014 0.000 0.255 268 E C -0.754 175.890 176.600 0.073 0.000 0.888 268 E CA -0.215 56.252 56.400 0.110 0.000 0.742 268 E CB 2.182 31.972 29.700 0.150 0.000 1.164 268 E HN 0.478 nan 8.360 nan 0.000 0.422 269 L N 0.141 121.434 121.223 0.116 0.000 2.755 269 L HA 0.637 4.968 4.340 -0.014 0.000 0.243 269 L C 1.245 178.179 176.870 0.108 0.000 1.579 269 L CA -1.118 53.797 54.840 0.124 0.000 1.669 269 L CB 0.042 42.216 42.059 0.192 0.000 2.294 269 L HN 0.387 nan 8.230 nan 0.000 0.588 270 G N -1.566 107.317 108.800 0.139 0.000 2.535 270 G HA2 0.555 4.507 3.960 -0.014 0.000 0.282 270 G HA3 0.555 4.507 3.960 -0.014 0.000 0.282 270 G C -0.612 174.151 174.900 -0.228 0.000 1.350 270 G CA 0.145 45.221 45.100 -0.039 0.000 1.039 270 G HN 0.812 nan 8.290 nan 0.000 0.509 271 G N -1.847 106.524 108.800 -0.715 0.000 2.623 271 G HA2 0.484 4.435 3.960 -0.014 0.000 0.290 271 G HA3 0.484 4.435 3.960 -0.014 0.000 0.290 271 G C -1.367 173.097 174.900 -0.727 0.000 1.437 271 G CA -0.610 44.065 45.100 -0.709 0.000 0.798 271 G HN 0.562 nan 8.290 nan 0.000 0.488 272 K N 0.655 120.870 120.400 -0.309 0.000 3.146 272 K HA 0.454 4.765 4.320 -0.014 0.000 0.168 272 K C 0.010 176.637 176.600 0.045 0.000 1.075 272 K CA -0.339 55.895 56.287 -0.087 0.000 0.843 272 K CB 0.199 32.721 32.500 0.037 0.000 1.002 272 K HN 0.402 nan 8.250 nan 0.000 0.597 273 S N 3.154 118.897 115.700 0.071 0.000 2.525 273 S HA 0.182 4.643 4.470 -0.014 0.000 0.285 273 S C -2.414 172.302 174.600 0.195 0.000 1.283 273 S CA -0.691 57.602 58.200 0.155 0.000 1.072 273 S CB 0.360 63.714 63.200 0.257 0.000 0.867 273 S HN 0.329 nan 8.310 nan 0.000 0.492 274 P HA 0.254 nan 4.420 nan 0.000 0.286 274 P C -0.839 176.655 177.300 0.324 0.000 1.269 274 P CA -0.574 62.711 63.100 0.308 0.000 0.787 274 P CB 0.349 32.237 31.700 0.313 0.000 0.920 275 N N 3.482 122.364 118.700 0.303 0.000 2.511 275 N HA 0.349 5.081 4.740 -0.014 0.000 0.249 275 N C -0.893 174.785 175.510 0.279 0.000 0.971 275 N CA -0.551 52.686 53.050 0.312 0.000 0.938 275 N CB 0.357 38.934 38.487 0.150 0.000 1.131 275 N HN 0.288 nan 8.380 nan 0.000 0.505 276 I N 4.770 125.516 120.570 0.294 0.000 2.312 276 I HA 0.302 4.464 4.170 -0.014 0.000 0.290 276 I C -0.278 176.010 176.117 0.286 0.000 1.008 276 I CA -0.738 60.691 61.300 0.214 0.000 1.226 276 I CB 1.214 39.227 38.000 0.022 0.000 1.371 276 I HN 0.377 nan 8.210 nan 0.000 0.468 277 I N 6.995 127.725 120.570 0.266 0.000 2.328 277 I HA 0.330 4.491 4.170 -0.014 0.000 0.287 277 I C 0.110 176.412 176.117 0.308 0.000 1.012 277 I CA -0.590 60.833 61.300 0.204 0.000 1.195 277 I CB 1.050 38.956 38.000 -0.156 0.000 1.350 277 I HN 0.462 nan 8.210 nan 0.000 0.464 278 M N 3.933 123.720 119.600 0.312 0.000 2.255 278 M HA 0.142 4.613 4.480 -0.014 0.000 0.336 278 M C 1.620 178.015 176.300 0.157 0.000 1.135 278 M CA -0.088 55.373 55.300 0.270 0.000 1.145 278 M CB 0.799 33.544 32.600 0.240 0.000 1.473 278 M HN 0.665 nan 8.290 nan 0.000 0.462 279 S N 0.266 116.016 115.700 0.083 0.000 2.493 279 S HA -0.149 4.313 4.470 -0.014 0.000 0.243 279 S C 0.671 175.323 174.600 0.087 0.000 0.991 279 S CA 1.290 59.524 58.200 0.057 0.000 0.957 279 S CB -0.601 62.605 63.200 0.010 0.000 0.756 279 S HN 0.740 nan 8.310 nan 0.000 0.521 280 D N 1.067 121.531 120.400 0.108 0.000 2.424 280 D HA 0.440 5.072 4.640 -0.014 0.000 0.220 280 D C 0.348 176.735 176.300 0.145 0.000 1.150 280 D CA -0.190 53.875 54.000 0.108 0.000 0.831 280 D CB -0.129 40.724 40.800 0.088 0.000 0.981 280 D HN 0.455 nan 8.370 nan 0.000 0.500 281 A N 0.349 123.282 122.820 0.188 0.000 2.322 281 A HA 0.273 4.584 4.320 -0.014 0.000 0.269 281 A C 0.222 177.953 177.584 0.244 0.000 1.094 281 A CA -0.548 51.645 52.037 0.260 0.000 0.807 281 A CB 0.383 19.589 19.000 0.343 0.000 1.047 281 A HN 0.147 nan 8.150 nan 0.000 0.487 282 D N 2.110 122.681 120.400 0.285 0.000 2.368 282 D HA 0.009 4.640 4.640 -0.014 0.000 0.268 282 D C 1.038 177.513 176.300 0.291 0.000 1.298 282 D CA 0.006 54.163 54.000 0.262 0.000 0.938 282 D CB 0.355 41.322 40.800 0.277 0.000 1.101 282 D HN 0.486 nan 8.370 nan 0.000 0.509 283 M N 4.236 123.963 119.600 0.211 0.000 2.080 283 M HA -0.188 4.283 4.480 -0.014 0.000 0.260 283 M C 1.043 177.437 176.300 0.156 0.000 1.068 283 M CA 1.669 57.086 55.300 0.195 0.000 1.109 283 M CB -0.175 32.510 32.600 0.141 0.000 1.342 283 M HN 0.251 nan 8.290 nan 0.000 0.405 284 D N -0.746 119.740 120.400 0.144 0.000 2.117 284 D HA -0.229 4.402 4.640 -0.014 0.000 0.197 284 D C 1.830 178.234 176.300 0.172 0.000 0.987 284 D CA 1.499 55.566 54.000 0.112 0.000 0.829 284 D CB -0.744 40.125 40.800 0.115 0.000 0.961 284 D HN 0.679 nan 8.370 nan 0.000 0.460 285 W N 1.635 122.975 121.300 0.066 0.000 2.409 285 W HA -0.090 4.568 4.660 -0.004 0.000 0.299 285 W C 2.081 178.657 176.519 0.095 0.000 1.203 285 W CA 1.372 58.778 57.345 0.101 0.000 1.298 285 W CB -0.024 29.532 29.460 0.161 0.000 1.127 285 W HN -0.032 nan 8.180 nan 0.000 0.528 286 A N 0.544 123.443 122.820 0.132 0.000 1.902 286 A HA -0.183 4.129 4.320 -0.014 0.000 0.217 286 A C 2.018 179.532 177.584 -0.116 0.000 1.181 286 A CA 2.193 54.134 52.037 -0.160 0.000 0.623 286 A CB -1.122 17.941 19.000 0.104 0.000 0.818 286 A HN 0.148 nan 8.150 nan 0.000 0.443 287 V N -0.201 119.664 119.914 -0.081 0.000 2.427 287 V HA -0.194 3.918 4.120 -0.014 0.000 0.248 287 V C 2.558 178.518 176.094 -0.222 0.000 1.051 287 V CA 2.303 64.397 62.300 -0.344 0.000 1.048 287 V CB -0.602 30.943 31.823 -0.462 0.000 0.666 287 V HN 0.673 nan 8.190 nan 0.000 0.456 288 E N -0.051 120.035 120.200 -0.190 0.000 2.072 288 E HA -0.169 4.173 4.350 -0.014 0.000 0.190 288 E C 2.297 178.803 176.600 -0.158 0.000 0.982 288 E CA 1.077 57.383 56.400 -0.156 0.000 0.803 288 E CB -0.197 29.406 29.700 -0.162 0.000 0.755 288 E HN 0.450 nan 8.360 nan 0.000 0.453 289 Q N -0.318 119.261 119.800 -0.369 0.000 2.167 289 Q HA -0.008 4.324 4.340 -0.014 0.000 0.202 289 Q C 2.044 177.964 176.000 -0.134 0.000 0.970 289 Q CA 1.334 56.957 55.803 -0.300 0.000 0.855 289 Q CB -0.338 28.120 28.738 -0.467 0.000 0.911 289 Q HN 0.369 nan 8.270 nan 0.000 0.438 290 A N -0.173 122.547 122.820 -0.167 0.000 1.930 290 A HA -0.200 4.111 4.320 -0.014 0.000 0.217 290 A C 1.901 179.490 177.584 0.009 0.000 1.175 290 A CA 1.728 53.721 52.037 -0.073 0.000 0.627 290 A CB -0.630 18.476 19.000 0.177 0.000 0.815 290 A HN 0.442 nan 8.150 nan 0.000 0.443 291 H N -1.540 117.534 119.070 0.007 0.000 2.326 291 H HA -0.099 4.428 4.556 -0.049 0.000 0.301 291 H C 1.706 177.178 175.328 0.240 0.000 1.081 291 H CA 2.024 58.177 56.048 0.175 0.000 1.334 291 H CB -0.416 29.404 29.762 0.097 0.000 1.385 291 H HN 0.457 nan 8.280 nan 0.000 0.504 292 F N 0.791 120.766 119.950 0.041 0.000 2.095 292 F HA -0.236 4.279 4.527 -0.020 0.000 0.298 292 F C 2.529 178.281 175.800 -0.081 0.000 1.104 292 F CA 1.642 59.644 58.000 0.003 0.000 1.232 292 F CB -0.606 38.367 39.000 -0.046 0.000 0.987 292 F HN 0.301 nan 8.300 nan 0.000 0.475 293 A N 0.567 123.213 122.820 -0.290 0.000 1.940 293 A HA -0.196 4.115 4.320 -0.014 0.000 0.219 293 A C 2.219 179.484 177.584 -0.533 0.000 1.176 293 A CA 1.859 53.484 52.037 -0.688 0.000 0.631 293 A CB -0.998 17.311 19.000 -1.151 0.000 0.814 293 A HN 0.561 nan 8.150 nan 0.000 0.446 294 L N -2.240 118.719 121.223 -0.440 0.000 2.221 294 L HA 0.175 4.506 4.340 -0.014 0.000 0.202 294 L C 1.943 178.492 176.870 -0.536 0.000 1.074 294 L CA 1.611 56.138 54.840 -0.522 0.000 0.795 294 L CB -0.655 40.985 42.059 -0.698 0.000 0.960 294 L HN 0.428 nan 8.230 nan 0.000 0.458 295 F N -0.937 118.837 119.950 -0.294 0.000 2.664 295 F HA 0.013 4.496 4.527 -0.075 0.000 0.296 295 F C 1.100 176.787 175.800 -0.189 0.000 1.125 295 F CA -0.360 57.474 58.000 -0.277 0.000 1.444 295 F CB -0.167 38.559 39.000 -0.456 0.000 1.114 295 F HN -0.099 nan 8.300 nan 0.000 0.576 296 F N 2.130 121.954 119.950 -0.209 0.000 2.642 296 F HA -0.087 4.428 4.527 -0.020 0.000 0.371 296 F C 1.241 176.952 175.800 -0.148 0.000 1.120 296 F CA 0.058 57.932 58.000 -0.211 0.000 1.331 296 F CB 0.143 38.854 39.000 -0.482 0.000 1.044 296 F HN 0.095 nan 8.300 nan 0.000 0.594 297 N N 3.363 121.486 118.700 -0.962 0.000 2.725 297 N HA -0.304 4.427 4.740 -0.014 0.000 0.251 297 N C -0.010 175.259 175.510 -0.400 0.000 1.031 297 N CA 1.383 53.979 53.050 -0.757 0.000 0.720 297 N CB -0.978 37.028 38.487 -0.802 0.000 0.930 297 N HN 0.749 nan 8.380 nan 0.000 0.543 298 Q N -2.162 117.487 119.800 -0.250 0.000 2.480 298 Q HA -0.188 4.143 4.340 -0.014 0.000 0.265 298 Q C 1.193 177.114 176.000 -0.132 0.000 1.072 298 Q CA 2.210 57.938 55.803 -0.124 0.000 1.018 298 Q CB -1.794 26.873 28.738 -0.119 0.000 1.433 298 Q HN 1.164 nan 8.270 nan 0.000 0.513 299 G N -1.158 107.531 108.800 -0.184 0.000 2.184 299 G HA2 -0.383 3.568 3.960 -0.014 0.000 0.264 299 G HA3 -0.383 3.568 3.960 -0.014 0.000 0.264 299 G C 0.098 174.722 174.900 -0.459 0.000 0.975 299 G CA 0.350 45.298 45.100 -0.254 0.000 0.642 299 G HN 0.439 nan 8.290 nan 0.000 0.536 300 Q N 0.087 119.555 119.800 -0.554 0.000 3.150 300 Q HA 0.494 4.825 4.340 -0.014 0.000 0.297 300 Q C -0.245 175.212 176.000 -0.905 0.000 1.382 300 Q CA -0.129 55.014 55.803 -1.100 0.000 1.059 300 Q CB 0.356 28.795 28.738 -0.498 0.000 1.559 300 Q HN 0.401 nan 8.270 nan 0.000 0.548 301 C N -0.561 118.323 119.300 -0.692 0.000 2.482 301 C HA 0.228 4.680 4.460 -0.014 0.000 0.317 301 C C 1.560 176.656 174.990 0.176 0.000 1.197 301 C CA -0.911 58.089 59.018 -0.031 0.000 1.432 301 C CB 1.004 28.840 27.740 0.161 0.000 2.062 301 C HN 0.787 nan 8.230 nan 0.000 0.471 302 C N 0.849 120.386 119.300 0.394 0.000 2.419 302 C HA -0.106 4.345 4.460 -0.014 0.000 0.281 302 C C 2.154 177.326 174.990 0.303 0.000 1.336 302 C CA 1.041 60.297 59.018 0.397 0.000 1.770 302 C CB -1.587 26.334 27.740 0.301 0.000 1.929 302 C HN 1.006 nan 8.230 nan 0.000 0.509 303 C N 0.514 120.051 119.300 0.395 0.000 2.688 303 C HA 0.683 5.134 4.460 -0.014 0.000 0.297 303 C C 1.265 176.515 174.990 0.433 0.000 1.308 303 C CA -1.168 58.124 59.018 0.457 0.000 1.726 303 C CB -2.299 25.893 27.740 0.753 0.000 1.982 303 C HN 0.508 nan 8.230 nan 0.000 0.604 304 A N 1.170 124.133 122.820 0.239 0.000 2.587 304 A HA 0.420 4.731 4.320 -0.014 0.000 0.235 304 A C 1.174 178.804 177.584 0.077 0.000 1.044 304 A CA 0.877 52.965 52.037 0.086 0.000 0.754 304 A CB -0.123 18.839 19.000 -0.063 0.000 0.968 304 A HN 1.167 nan 8.150 nan 0.000 0.509 305 G N 1.524 110.235 108.800 -0.148 0.000 3.102 305 G HA2 0.328 4.280 3.960 -0.014 0.000 0.264 305 G HA3 0.328 4.280 3.960 -0.014 0.000 0.264 305 G C 0.911 175.716 174.900 -0.157 0.000 0.788 305 G CA 0.401 45.395 45.100 -0.176 0.000 2.029 305 G HN 1.207 nan 8.290 nan 0.000 0.608 306 S N 0.458 116.106 115.700 -0.087 0.000 2.593 306 S HA 0.185 4.646 4.470 -0.014 0.000 0.217 306 S C 0.956 175.487 174.600 -0.114 0.000 0.966 306 S CA -0.305 57.819 58.200 -0.127 0.000 0.914 306 S CB 0.433 63.566 63.200 -0.112 0.000 0.776 306 S HN 0.388 nan 8.310 nan 0.000 0.523 307 R N 1.817 122.264 120.500 -0.089 0.000 2.407 307 R HA 0.327 4.659 4.340 -0.014 0.000 0.298 307 R C -1.207 174.956 176.300 -0.229 0.000 1.166 307 R CA -0.112 55.871 56.100 -0.195 0.000 1.006 307 R CB 1.402 31.620 30.300 -0.136 0.000 1.145 307 R HN 0.140 nan 8.270 nan 0.000 0.538 308 T N 4.155 118.562 114.554 -0.245 0.000 2.794 308 T HA 0.283 4.625 4.350 -0.014 0.000 0.304 308 T C -0.209 174.378 174.700 -0.187 0.000 0.973 308 T CA -0.127 61.892 62.100 -0.135 0.000 0.972 308 T CB -0.043 68.799 68.868 -0.044 0.000 0.952 308 T HN 0.195 nan 8.240 nan 0.000 0.509 309 F N 2.577 122.549 119.950 0.036 0.000 2.424 309 F HA 0.472 4.998 4.527 -0.002 0.000 0.356 309 F C 0.279 176.244 175.800 0.275 0.000 1.110 309 F CA -0.747 57.331 58.000 0.129 0.000 1.161 309 F CB 1.012 39.949 39.000 -0.105 0.000 1.115 309 F HN 0.186 nan 8.300 nan 0.000 0.507 310 V N 3.818 124.054 119.914 0.538 0.000 2.483 310 V HA 0.240 4.352 4.120 -0.014 0.000 0.297 310 V C -0.169 175.915 176.094 -0.016 0.000 1.027 310 V CA -1.145 61.285 62.300 0.216 0.000 0.855 310 V CB 1.417 33.188 31.823 -0.088 0.000 0.995 310 V HN 0.674 nan 8.190 nan 0.000 0.424 311 Q N 2.428 121.973 119.800 -0.425 0.000 2.315 311 Q HA 0.008 4.339 4.340 -0.014 0.000 0.289 311 Q C 1.394 177.186 176.000 -0.347 0.000 1.044 311 Q CA 0.379 55.626 55.803 -0.926 0.000 0.920 311 Q CB 0.855 29.218 28.738 -0.625 0.000 1.214 311 Q HN 0.925 nan 8.270 nan 0.000 0.392 312 E N 2.288 122.289 120.200 -0.332 0.000 2.160 312 E HA -0.276 4.066 4.350 -0.014 0.000 0.195 312 E C 0.383 176.969 176.600 -0.023 0.000 0.991 312 E CA 1.463 57.783 56.400 -0.132 0.000 0.810 312 E CB 0.021 29.632 29.700 -0.149 0.000 0.742 312 E HN 0.621 nan 8.360 nan 0.000 0.466 313 D N 1.268 121.638 120.400 -0.049 0.000 2.218 313 D HA -0.114 4.517 4.640 -0.014 0.000 0.204 313 D C 1.988 178.313 176.300 0.042 0.000 0.976 313 D CA 1.326 55.325 54.000 -0.001 0.000 0.853 313 D CB -0.050 40.743 40.800 -0.012 0.000 0.939 313 D HN 0.604 nan 8.370 nan 0.000 0.481 314 I N -3.544 117.059 120.570 0.054 0.000 4.154 314 I HA 0.181 4.343 4.170 -0.014 0.000 0.334 314 I C 1.807 178.011 176.117 0.146 0.000 1.371 314 I CA -0.551 60.806 61.300 0.094 0.000 1.110 314 I CB -0.109 37.945 38.000 0.091 0.000 1.085 314 I HN -0.230 nan 8.210 nan 0.000 0.398 315 Y N 2.790 123.105 120.300 0.024 0.000 2.097 315 Y HA -0.276 4.277 4.550 0.006 0.000 0.282 315 Y C 2.066 178.031 175.900 0.108 0.000 1.152 315 Y CA 2.204 60.337 58.100 0.055 0.000 1.136 315 Y CB -0.032 38.435 38.460 0.012 0.000 0.975 315 Y HN 0.183 nan 8.280 nan 0.000 0.498 316 D N 0.034 120.520 120.400 0.144 0.000 2.149 316 D HA -0.205 4.426 4.640 -0.014 0.000 0.198 316 D C 2.009 178.301 176.300 -0.014 0.000 0.990 316 D CA 1.695 55.724 54.000 0.049 0.000 0.839 316 D CB -0.330 40.538 40.800 0.112 0.000 0.948 316 D HN 0.630 nan 8.370 nan 0.000 0.460 317 E N -0.666 119.553 120.200 0.031 0.000 2.076 317 E HA -0.129 4.212 4.350 -0.014 0.000 0.190 317 E C 1.975 178.578 176.600 0.004 0.000 0.979 317 E CA 0.203 56.614 56.400 0.019 0.000 0.807 317 E CB -0.139 29.589 29.700 0.046 0.000 0.761 317 E HN 0.176 nan 8.360 nan 0.000 0.454 318 F N 0.781 120.672 119.950 -0.100 0.000 2.134 318 F HA -0.211 4.310 4.527 -0.009 0.000 0.299 318 F C 2.036 177.740 175.800 -0.161 0.000 1.097 318 F CA 1.254 59.187 58.000 -0.111 0.000 1.264 318 F CB -0.135 38.807 39.000 -0.096 0.000 1.001 318 F HN -0.110 nan 8.300 nan 0.000 0.479 319 V N 0.261 120.133 119.914 -0.069 0.000 2.295 319 V HA -0.320 3.792 4.120 -0.014 0.000 0.246 319 V C 2.335 178.341 176.094 -0.147 0.000 1.049 319 V CA 2.291 64.493 62.300 -0.164 0.000 1.024 319 V CB -0.745 30.870 31.823 -0.346 0.000 0.648 319 V HN 0.402 nan 8.190 nan 0.000 0.447 320 E N 0.116 120.241 120.200 -0.124 0.000 2.058 320 E HA -0.265 4.076 4.350 -0.014 0.000 0.194 320 E C 2.452 178.971 176.600 -0.136 0.000 0.997 320 E CA 1.607 57.946 56.400 -0.101 0.000 0.801 320 E CB -0.056 29.602 29.700 -0.069 0.000 0.746 320 E HN 0.531 nan 8.360 nan 0.000 0.450 321 R N -0.163 120.226 120.500 -0.186 0.000 2.092 321 R HA -0.025 4.306 4.340 -0.014 0.000 0.231 321 R C 2.641 178.771 176.300 -0.283 0.000 1.119 321 R CA 1.260 57.221 56.100 -0.231 0.000 0.970 321 R CB -0.146 29.992 30.300 -0.270 0.000 0.864 321 R HN 0.056 nan 8.270 nan 0.000 0.440 322 S N 0.513 116.004 115.700 -0.348 0.000 2.355 322 S HA -0.094 4.368 4.470 -0.014 0.000 0.222 322 S C 2.136 176.661 174.600 -0.125 0.000 1.031 322 S CA 1.207 59.247 58.200 -0.267 0.000 0.993 322 S CB -0.129 62.929 63.200 -0.237 0.000 0.859 322 S HN 0.061 nan 8.310 nan 0.000 0.453 323 V N 2.108 121.958 119.914 -0.108 0.000 2.332 323 V HA -0.218 3.893 4.120 -0.014 0.000 0.248 323 V C 2.617 178.648 176.094 -0.104 0.000 1.055 323 V CA 1.716 63.970 62.300 -0.077 0.000 1.038 323 V CB -1.223 30.559 31.823 -0.069 0.000 0.651 323 V HN 0.538 nan 8.190 nan 0.000 0.450 324 A N 0.277 123.020 122.820 -0.128 0.000 1.902 324 A HA -0.246 4.065 4.320 -0.014 0.000 0.217 324 A C 2.313 179.790 177.584 -0.178 0.000 1.181 324 A CA 2.084 54.041 52.037 -0.134 0.000 0.623 324 A CB -0.514 18.410 19.000 -0.127 0.000 0.818 324 A HN 0.450 nan 8.150 nan 0.000 0.443 325 R N 0.228 120.585 120.500 -0.238 0.000 2.096 325 R HA 0.009 4.341 4.340 -0.014 0.000 0.235 325 R C 2.110 178.156 176.300 -0.423 0.000 1.127 325 R CA 1.864 57.730 56.100 -0.388 0.000 0.968 325 R CB -0.901 29.085 30.300 -0.523 0.000 0.861 325 R HN 0.390 nan 8.270 nan 0.000 0.440 326 A N 0.611 123.288 122.820 -0.238 0.000 1.898 326 A HA -0.122 4.190 4.320 -0.014 0.000 0.216 326 A C 1.963 179.438 177.584 -0.182 0.000 1.181 326 A CA 1.559 53.490 52.037 -0.178 0.000 0.620 326 A CB -0.378 18.579 19.000 -0.072 0.000 0.819 326 A HN 0.346 nan 8.150 nan 0.000 0.442 327 K N 0.269 120.583 120.400 -0.144 0.000 2.211 327 K HA -0.079 4.232 4.320 -0.014 0.000 0.203 327 K C 2.004 178.534 176.600 -0.116 0.000 1.050 327 K CA 1.399 57.617 56.287 -0.115 0.000 0.945 327 K CB -0.092 32.352 32.500 -0.093 0.000 0.732 327 K HN 0.665 nan 8.250 nan 0.000 0.451 328 S N 0.386 116.001 115.700 -0.141 0.000 2.548 328 S HA 0.013 4.475 4.470 -0.014 0.000 0.215 328 S C 0.797 175.326 174.600 -0.118 0.000 0.976 328 S CA -0.372 57.755 58.200 -0.123 0.000 0.908 328 S CB -0.026 63.097 63.200 -0.129 0.000 0.781 328 S HN 0.133 nan 8.310 nan 0.000 0.519 329 R N 1.953 122.370 120.500 -0.139 0.000 2.446 329 R HA 0.185 4.516 4.340 -0.014 0.000 0.314 329 R C -1.013 175.244 176.300 -0.072 0.000 1.003 329 R CA -0.050 55.992 56.100 -0.096 0.000 1.018 329 R CB 0.147 30.373 30.300 -0.123 0.000 0.945 329 R HN 0.166 nan 8.270 nan 0.000 0.419 330 V N 6.693 126.581 119.914 -0.044 0.000 2.405 330 V HA 0.093 4.204 4.120 -0.014 0.000 0.264 330 V C 0.093 176.172 176.094 -0.024 0.000 1.048 330 V CA -0.290 61.987 62.300 -0.038 0.000 0.966 330 V CB 1.164 32.971 31.823 -0.028 0.000 1.015 330 V HN 0.486 nan 8.190 nan 0.000 0.477 331 V N 5.301 125.195 119.914 -0.034 0.000 2.439 331 V HA 0.969 5.080 4.120 -0.014 0.000 0.282 331 V C 0.735 176.765 176.094 -0.105 0.000 1.039 331 V CA 0.644 62.936 62.300 -0.013 0.000 0.913 331 V CB 0.900 32.727 31.823 0.006 0.000 0.983 331 V HN 1.103 nan 8.190 nan 0.000 0.460 332 G N 3.604 112.339 108.800 -0.108 0.000 2.360 332 G HA2 0.106 4.057 3.960 -0.014 0.000 0.276 332 G HA3 0.106 4.057 3.960 -0.014 0.000 0.276 332 G C -0.889 173.963 174.900 -0.081 0.000 1.256 332 G CA -0.831 44.115 45.100 -0.256 0.000 0.890 332 G HN 0.601 nan 8.290 nan 0.000 0.486 333 N N 1.532 120.196 118.700 -0.061 0.000 2.374 333 N HA 0.178 4.909 4.740 -0.014 0.000 0.269 333 N C -1.217 174.343 175.510 0.084 0.000 1.310 333 N CA -1.134 51.956 53.050 0.067 0.000 0.877 333 N CB 1.420 39.943 38.487 0.061 0.000 1.096 333 N HN 0.033 nan 8.380 nan 0.000 0.484 334 P HA -0.041 nan 4.420 nan 0.000 0.225 334 P C 0.514 177.726 177.300 -0.146 0.000 1.148 334 P CA 1.083 64.140 63.100 -0.072 0.000 0.779 334 P CB -0.007 31.576 31.700 -0.194 0.000 0.780 335 F N -1.205 118.773 119.950 0.048 0.000 2.789 335 F HA 0.075 4.595 4.527 -0.012 0.000 0.300 335 F C 1.095 176.901 175.800 0.009 0.000 1.132 335 F CA 0.059 58.064 58.000 0.008 0.000 1.404 335 F CB -0.007 38.949 39.000 -0.074 0.000 1.114 335 F HN -0.166 nan 8.300 nan 0.000 0.584 336 D N 0.163 120.657 120.400 0.156 0.000 2.316 336 D HA 0.014 4.646 4.640 -0.014 0.000 0.245 336 D C 1.280 177.629 176.300 0.082 0.000 1.171 336 D CA 0.193 54.249 54.000 0.093 0.000 0.856 336 D CB 1.358 42.189 40.800 0.052 0.000 1.090 336 D HN 0.133 nan 8.370 nan 0.000 0.476 337 S N 3.676 119.427 115.700 0.085 0.000 2.440 337 S HA -0.263 4.199 4.470 -0.014 0.000 0.240 337 S C 1.645 176.275 174.600 0.051 0.000 1.014 337 S CA 0.987 59.235 58.200 0.081 0.000 0.980 337 S CB -0.037 63.205 63.200 0.070 0.000 0.775 337 S HN 0.437 nan 8.310 nan 0.000 0.499 338 K N 1.750 122.171 120.400 0.035 0.000 2.439 338 K HA 0.107 4.419 4.320 -0.014 0.000 0.197 338 K C -0.062 176.547 176.600 0.015 0.000 1.041 338 K CA 0.491 56.789 56.287 0.018 0.000 0.970 338 K CB -0.387 32.116 32.500 0.004 0.000 0.773 338 K HN 0.378 nan 8.250 nan 0.000 0.479 339 T N 1.165 115.733 114.554 0.024 0.000 2.794 339 T HA 0.109 4.450 4.350 -0.014 0.000 0.296 339 T C 0.436 175.151 174.700 0.025 0.000 0.949 339 T CA -0.301 61.810 62.100 0.020 0.000 1.101 339 T CB 1.385 70.268 68.868 0.026 0.000 0.905 339 T HN 0.203 nan 8.240 nan 0.000 0.516 340 E N 1.815 122.028 120.200 0.023 0.000 2.251 340 E HA 0.035 4.376 4.350 -0.014 0.000 0.194 340 E C 0.766 177.376 176.600 0.016 0.000 0.964 340 E CA 0.221 56.641 56.400 0.033 0.000 0.868 340 E CB 0.576 30.302 29.700 0.043 0.000 0.828 340 E HN 0.548 nan 8.360 nan 0.000 0.481 341 Q N 0.495 120.309 119.800 0.023 0.000 2.310 341 Q HA 0.404 4.735 4.340 -0.014 0.000 0.270 341 Q C -0.408 175.659 176.000 0.111 0.000 1.025 341 Q CA -0.598 55.225 55.803 0.032 0.000 0.772 341 Q CB 1.725 30.485 28.738 0.037 0.000 1.253 341 Q HN 0.118 nan 8.270 nan 0.000 0.450 342 G N 3.328 112.169 108.800 0.069 0.000 2.582 342 G HA2 0.547 4.499 3.960 -0.014 0.000 0.232 342 G HA3 0.547 4.499 3.960 -0.014 0.000 0.232 342 G C -2.558 172.347 174.900 0.009 0.000 1.458 342 G CA -0.911 44.272 45.100 0.140 0.000 1.062 342 G HN 0.553 nan 8.290 nan 0.000 0.566 343 P HA 0.266 nan 4.420 nan 0.000 0.281 343 P C -0.655 176.469 177.300 -0.292 0.000 1.264 343 P CA -0.677 61.933 63.100 -0.818 0.000 0.824 343 P CB 0.948 31.979 31.700 -1.117 0.000 1.092 344 Q N 0.108 119.827 119.800 -0.135 0.000 2.535 344 Q HA 0.038 4.369 4.340 -0.014 0.000 0.228 344 Q C 1.243 177.139 176.000 -0.174 0.000 1.062 344 Q CA -0.213 55.543 55.803 -0.077 0.000 0.967 344 Q CB -0.087 28.674 28.738 0.039 0.000 1.273 344 Q HN 0.191 nan 8.270 nan 0.000 0.554 345 V N 0.129 119.856 119.914 -0.311 0.000 2.548 345 V HA -0.156 3.956 4.120 -0.014 0.000 0.249 345 V C 0.167 175.970 176.094 -0.484 0.000 1.055 345 V CA 2.382 64.410 62.300 -0.454 0.000 1.065 345 V CB -0.123 31.169 31.823 -0.885 0.000 0.681 345 V HN 0.972 nan 8.190 nan 0.000 0.462 346 D N -3.174 116.862 120.400 -0.607 0.000 2.713 346 D HA 0.076 4.708 4.640 -0.014 0.000 0.306 346 D C 0.604 176.257 176.300 -1.078 0.000 1.299 346 D CA -0.062 53.442 54.000 -0.828 0.000 0.823 346 D CB 0.558 41.017 40.800 -0.569 0.000 1.353 346 D HN -0.050 nan 8.370 nan 0.000 0.447 347 E N -0.781 118.739 120.200 -1.133 0.000 2.152 347 E HA -0.112 4.229 4.350 -0.014 0.000 0.192 347 E C 1.035 177.511 176.600 -0.207 0.000 0.983 347 E CA 1.332 57.321 56.400 -0.685 0.000 0.818 347 E CB 0.005 29.515 29.700 -0.316 0.000 0.758 347 E HN 0.490 nan 8.360 nan 0.000 0.467 348 T N 1.015 115.444 114.554 -0.210 0.000 2.746 348 T HA -0.140 4.202 4.350 -0.014 0.000 0.267 348 T C 1.750 176.427 174.700 -0.038 0.000 1.039 348 T CA 1.069 63.117 62.100 -0.087 0.000 1.142 348 T CB -0.058 68.761 68.868 -0.081 0.000 0.866 348 T HN 0.149 nan 8.240 nan 0.000 0.444 349 Q N 0.160 119.906 119.800 -0.090 0.000 2.046 349 Q HA 0.025 4.356 4.340 -0.014 0.000 0.200 349 Q C 2.056 178.098 176.000 0.069 0.000 0.975 349 Q CA 1.063 56.870 55.803 0.008 0.000 0.836 349 Q CB -0.863 27.837 28.738 -0.064 0.000 0.896 349 Q HN 0.532 nan 8.270 nan 0.000 0.428 350 F N 2.025 121.904 119.950 -0.119 0.000 2.063 350 F HA -0.324 4.197 4.527 -0.010 0.000 0.298 350 F C 2.109 177.919 175.800 0.018 0.000 1.105 350 F CA 1.951 59.932 58.000 -0.033 0.000 1.215 350 F CB 0.028 39.008 39.000 -0.034 0.000 0.972 350 F HN 0.019 nan 8.300 nan 0.000 0.483 351 K N -0.307 120.175 120.400 0.137 0.000 2.103 351 K HA -0.185 4.126 4.320 -0.014 0.000 0.204 351 K C 2.152 178.743 176.600 -0.015 0.000 1.052 351 K CA 1.409 57.728 56.287 0.052 0.000 0.945 351 K CB -0.208 32.347 32.500 0.090 0.000 0.722 351 K HN 0.176 nan 8.250 nan 0.000 0.443 352 K N 1.128 121.537 120.400 0.015 0.000 2.057 352 K HA -0.089 4.223 4.320 -0.014 0.000 0.207 352 K C 1.878 178.519 176.600 0.069 0.000 1.049 352 K CA 1.173 57.468 56.287 0.014 0.000 0.931 352 K CB -0.007 32.551 32.500 0.098 0.000 0.714 352 K HN 0.031 nan 8.250 nan 0.000 0.440 353 I N 0.698 121.326 120.570 0.097 0.000 2.315 353 I HA -0.266 3.895 4.170 -0.014 0.000 0.248 353 I C 1.913 178.061 176.117 0.051 0.000 1.117 353 I CA 0.945 62.323 61.300 0.130 0.000 1.404 353 I CB -0.143 37.891 38.000 0.056 0.000 1.071 353 I HN 0.144 nan 8.210 nan 0.000 0.419 354 L N 0.287 121.461 121.223 -0.082 0.000 2.083 354 L HA -0.126 4.206 4.340 -0.014 0.000 0.209 354 L C 2.669 179.528 176.870 -0.019 0.000 1.083 354 L CA 1.494 56.282 54.840 -0.087 0.000 0.752 354 L CB -1.180 40.778 42.059 -0.168 0.000 0.899 354 L HN 0.342 nan 8.230 nan 0.000 0.433 355 G N -1.054 107.718 108.800 -0.047 0.000 2.418 355 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.217 355 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.217 355 G C 1.404 176.261 174.900 -0.071 0.000 1.158 355 G CA 0.516 45.561 45.100 -0.092 0.000 0.771 355 G HN 0.291 nan 8.290 nan 0.000 0.545 356 Y N 0.436 120.746 120.300 0.017 0.000 2.200 356 Y HA 0.008 4.549 4.550 -0.015 0.000 0.290 356 Y C 2.799 178.719 175.900 0.034 0.000 1.137 356 Y CA 0.504 58.614 58.100 0.016 0.000 1.163 356 Y CB -0.049 38.428 38.460 0.027 0.000 0.988 356 Y HN 0.099 nan 8.280 nan 0.000 0.518 357 I N 0.220 120.941 120.570 0.252 0.000 2.151 357 I HA -0.401 3.760 4.170 -0.014 0.000 0.243 357 I C 2.453 178.716 176.117 0.244 0.000 1.080 357 I CA 1.701 63.182 61.300 0.302 0.000 1.339 357 I CB -0.477 37.648 38.000 0.208 0.000 1.039 357 I HN 0.391 nan 8.210 nan 0.000 0.409 358 N N 0.241 119.018 118.700 0.129 0.000 2.188 358 N HA -0.153 4.578 4.740 -0.014 0.000 0.184 358 N C 1.716 177.262 175.510 0.060 0.000 1.018 358 N CA 1.795 54.899 53.050 0.089 0.000 0.858 358 N CB 0.111 38.624 38.487 0.043 0.000 0.989 358 N HN 0.303 nan 8.380 nan 0.000 0.426 359 T N -0.110 114.468 114.554 0.039 0.000 2.684 359 T HA -0.092 4.249 4.350 -0.014 0.000 0.267 359 T C 1.819 176.491 174.700 -0.047 0.000 1.036 359 T CA 1.440 63.546 62.100 0.009 0.000 1.148 359 T CB -0.867 68.026 68.868 0.042 0.000 0.863 359 T HN 0.428 nan 8.240 nan 0.000 0.436 360 G N 2.057 110.770 108.800 -0.146 0.000 2.491 360 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.218 360 G HA3 -0.268 3.684 3.960 -0.014 0.000 0.218 360 G C 1.586 176.344 174.900 -0.235 0.000 1.180 360 G CA 0.892 45.695 45.100 -0.495 0.000 0.774 360 G HN 0.454 nan 8.290 nan 0.000 0.562 361 K N -0.071 120.364 120.400 0.058 0.000 2.057 361 K HA -0.092 4.219 4.320 -0.014 0.000 0.207 361 K C 2.659 179.299 176.600 0.067 0.000 1.049 361 K CA 1.161 57.544 56.287 0.161 0.000 0.931 361 K CB -0.192 32.425 32.500 0.194 0.000 0.714 361 K HN 0.247 nan 8.250 nan 0.000 0.440 362 Q N 0.869 120.689 119.800 0.034 0.000 2.124 362 Q HA -0.173 4.159 4.340 -0.014 0.000 0.202 362 Q C 1.594 177.598 176.000 0.008 0.000 0.977 362 Q CA 1.516 57.331 55.803 0.021 0.000 0.850 362 Q CB -0.049 28.697 28.738 0.013 0.000 0.901 362 Q HN 0.629 nan 8.270 nan 0.000 0.429 363 E N -0.988 119.204 120.200 -0.014 0.000 2.437 363 E HA 0.259 4.601 4.350 -0.014 0.000 0.189 363 E C 0.558 177.151 176.600 -0.013 0.000 1.054 363 E CA 0.437 56.826 56.400 -0.018 0.000 0.874 363 E CB 0.195 29.875 29.700 -0.033 0.000 1.011 363 E HN 0.265 nan 8.360 nan 0.000 0.474 364 G N 0.656 109.458 108.800 0.004 0.000 2.131 364 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.223 364 G HA3 -0.256 3.695 3.960 -0.014 0.000 0.223 364 G C 0.298 175.223 174.900 0.042 0.000 0.990 364 G CA -0.163 44.954 45.100 0.028 0.000 0.671 364 G HN 0.636 nan 8.290 nan 0.000 0.521 365 A N 0.017 122.849 122.820 0.020 0.000 2.388 365 A HA 0.644 4.955 4.320 -0.014 0.000 0.257 365 A C 0.641 178.387 177.584 0.271 0.000 1.095 365 A CA 0.352 52.436 52.037 0.078 0.000 0.791 365 A CB 0.502 19.410 19.000 -0.154 0.000 1.029 365 A HN 0.552 nan 8.150 nan 0.000 0.489 366 K N 2.608 123.172 120.400 0.273 0.000 2.292 366 K HA 0.261 4.572 4.320 -0.014 0.000 0.290 366 K C -0.692 176.046 176.600 0.230 0.000 1.083 366 K CA -0.500 55.922 56.287 0.225 0.000 0.918 366 K CB 0.112 32.704 32.500 0.153 0.000 1.089 366 K HN 0.586 nan 8.250 nan 0.000 0.473 367 L N 6.421 127.735 121.223 0.151 0.000 2.433 367 L HA 0.063 4.394 4.340 -0.014 0.000 0.275 367 L C 0.209 177.015 176.870 -0.105 0.000 1.128 367 L CA 0.611 55.363 54.840 -0.146 0.000 0.875 367 L CB 0.364 42.341 42.059 -0.136 0.000 1.171 367 L HN 0.802 nan 8.230 nan 0.000 0.463 368 L N 4.777 125.914 121.223 -0.144 0.000 2.463 368 L HA 0.216 4.547 4.340 -0.014 0.000 0.219 368 L C 0.418 177.237 176.870 -0.086 0.000 1.088 368 L CA 0.225 55.020 54.840 -0.074 0.000 0.849 368 L CB 0.014 42.050 42.059 -0.039 0.000 1.012 368 L HN 0.836 nan 8.230 nan 0.000 0.468 369 C N -3.259 115.964 119.300 -0.128 0.000 3.312 369 C HA 0.754 5.206 4.460 -0.014 0.000 0.332 369 C C 0.796 175.715 174.990 -0.119 0.000 1.340 369 C CA -0.559 58.400 59.018 -0.099 0.000 1.265 369 C CB 0.871 28.567 27.740 -0.073 0.000 1.563 369 C HN 0.603 nan 8.230 nan 0.000 0.471 370 G N 0.957 109.708 108.800 -0.081 0.000 2.583 370 G HA2 0.314 4.265 3.960 -0.014 0.000 0.292 370 G HA3 0.314 4.265 3.960 -0.014 0.000 0.292 370 G C 1.356 176.210 174.900 -0.076 0.000 1.203 370 G CA 2.472 47.533 45.100 -0.064 0.000 0.987 370 G HN 3.318 nan 8.290 nan 0.000 0.554 371 G N -1.810 106.947 108.800 -0.071 0.000 2.159 371 G HA2 0.438 4.389 3.960 -0.014 0.000 0.227 371 G HA3 0.438 4.389 3.960 -0.014 0.000 0.227 371 G C 1.395 176.289 174.900 -0.010 0.000 0.986 371 G CA 0.939 46.005 45.100 -0.057 0.000 0.651 371 G HN 2.562 nan 8.290 nan 0.000 0.523 372 G N -1.083 107.713 108.800 -0.007 0.000 2.870 372 G HA2 0.672 4.623 3.960 -0.014 0.000 0.299 372 G HA3 0.672 4.623 3.960 -0.014 0.000 0.299 372 G C -0.620 174.292 174.900 0.019 0.000 1.324 372 G CA -0.815 44.287 45.100 0.004 0.000 0.808 372 G HN 0.617 nan 8.290 nan 0.000 0.535 373 I N 1.393 121.995 120.570 0.054 0.000 2.441 373 I HA 0.346 4.507 4.170 -0.014 0.000 0.287 373 I C 1.329 177.530 176.117 0.140 0.000 1.049 373 I CA -0.262 61.125 61.300 0.144 0.000 1.381 373 I CB 1.868 40.015 38.000 0.244 0.000 1.409 373 I HN 0.556 nan 8.210 nan 0.000 0.523 374 A N 5.157 128.087 122.820 0.183 0.000 2.195 374 A HA 0.678 4.989 4.320 -0.014 0.000 0.210 374 A C 0.809 178.427 177.584 0.056 0.000 1.165 374 A CA 0.669 52.772 52.037 0.109 0.000 0.806 374 A CB 0.087 19.160 19.000 0.121 0.000 0.847 374 A HN 0.799 nan 8.150 nan 0.000 0.482 375 A N -0.649 122.238 122.820 0.113 0.000 2.581 375 A HA 0.536 4.847 4.320 -0.014 0.000 0.290 375 A C 0.133 177.760 177.584 0.071 0.000 1.119 375 A CA 0.248 52.299 52.037 0.022 0.000 0.670 375 A CB 0.214 19.133 19.000 -0.134 0.000 1.280 375 A HN 0.101 nan 8.150 nan 0.000 0.425 376 D N -0.081 120.325 120.400 0.010 0.000 2.269 376 D HA 0.021 4.652 4.640 -0.014 0.000 0.220 376 D C 0.255 176.525 176.300 -0.051 0.000 0.962 376 D CA 0.474 54.472 54.000 -0.002 0.000 0.884 376 D CB -0.118 40.674 40.800 -0.013 0.000 1.023 376 D HN 0.355 nan 8.370 nan 0.000 0.484 377 R N 1.008 121.477 120.500 -0.051 0.000 2.582 377 R HA 0.497 4.828 4.340 -0.014 0.000 0.271 377 R C 1.217 177.477 176.300 -0.066 0.000 1.078 377 R CA 0.573 56.616 56.100 -0.095 0.000 1.127 377 R CB 0.159 30.420 30.300 -0.064 0.000 1.038 377 R HN 0.442 nan 8.270 nan 0.000 0.500 378 G N 1.041 109.641 108.800 -0.334 0.000 2.698 378 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.233 378 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.233 378 G C -0.986 173.349 174.900 -0.942 0.000 1.352 378 G CA -0.255 44.494 45.100 -0.585 0.000 0.879 378 G HN 0.612 nan 8.290 nan 0.000 0.567 379 Y N -0.490 119.523 120.300 -0.479 0.000 2.495 379 Y HA 0.567 5.107 4.550 -0.017 0.000 0.362 379 Y C 0.244 176.114 175.900 -0.051 0.000 0.956 379 Y CA -0.743 57.064 58.100 -0.489 0.000 1.127 379 Y CB 0.323 38.542 38.460 -0.401 0.000 1.173 379 Y HN 0.376 nan 8.280 nan 0.000 0.639 380 F N 1.855 121.984 119.950 0.298 0.000 2.404 380 F HA 0.526 5.041 4.527 -0.020 0.000 0.345 380 F C 0.245 176.228 175.800 0.305 0.000 1.110 380 F CA -0.787 57.361 58.000 0.245 0.000 1.130 380 F CB 0.876 39.936 39.000 0.100 0.000 1.129 380 F HN 0.055 nan 8.300 nan 0.000 0.500 381 I N 2.795 123.562 120.570 0.328 0.000 2.509 381 I HA 0.224 4.385 4.170 -0.014 0.000 0.293 381 I C -0.487 175.709 176.117 0.131 0.000 1.020 381 I CA -1.011 60.386 61.300 0.162 0.000 1.088 381 I CB 1.948 39.973 38.000 0.041 0.000 1.267 381 I HN 0.526 nan 8.210 nan 0.000 0.430 382 Q N 6.244 126.094 119.800 0.083 0.000 2.300 382 Q HA 0.128 4.460 4.340 -0.014 0.000 0.280 382 Q C -2.270 173.760 176.000 0.050 0.000 1.033 382 Q CA -1.513 54.318 55.803 0.046 0.000 0.903 382 Q CB -0.050 28.697 28.738 0.016 0.000 1.195 382 Q HN 0.246 nan 8.270 nan 0.000 0.386 383 P HA -0.066 nan 4.420 nan 0.000 0.262 383 P C -1.004 176.347 177.300 0.085 0.000 1.182 383 P CA 0.584 63.706 63.100 0.037 0.000 0.761 383 P CB 0.601 32.105 31.700 -0.325 0.000 0.795 384 T N 2.649 117.336 114.554 0.221 0.000 2.861 384 T HA 0.490 4.832 4.350 -0.014 0.000 0.287 384 T C -0.627 174.112 174.700 0.064 0.000 1.003 384 T CA -0.440 61.686 62.100 0.043 0.000 0.977 384 T CB 1.163 70.012 68.868 -0.031 0.000 0.996 384 T HN -0.047 nan 8.240 nan 0.000 0.448 385 V N 3.586 123.442 119.914 -0.097 0.000 2.483 385 V HA 0.531 4.642 4.120 -0.014 0.000 0.297 385 V C -1.073 174.892 176.094 -0.216 0.000 1.027 385 V CA -0.908 61.364 62.300 -0.046 0.000 0.855 385 V CB 1.163 33.008 31.823 0.037 0.000 0.995 385 V HN 0.822 nan 8.190 nan 0.000 0.424 386 F N 2.351 122.326 119.950 0.042 0.000 2.421 386 F HA 0.795 5.349 4.527 0.045 0.000 0.337 386 F C 0.939 176.770 175.800 0.051 0.000 1.105 386 F CA -0.197 57.827 58.000 0.040 0.000 1.049 386 F CB 2.054 41.069 39.000 0.025 0.000 1.139 386 F HN 0.595 nan 8.300 nan 0.000 0.479 387 G N 0.481 109.435 108.800 0.256 0.000 2.511 387 G HA2 0.433 4.385 3.960 -0.014 0.000 0.318 387 G HA3 0.433 4.385 3.960 -0.014 0.000 0.318 387 G C -0.802 174.243 174.900 0.243 0.000 1.210 387 G CA -0.697 44.543 45.100 0.233 0.000 0.969 387 G HN 0.679 nan 8.290 nan 0.000 0.484 388 D N -1.113 119.456 120.400 0.283 0.000 2.870 388 D HA -0.165 4.467 4.640 -0.014 0.000 0.228 388 D C 0.589 176.946 176.300 0.095 0.000 1.147 388 D CA 0.663 54.758 54.000 0.158 0.000 0.757 388 D CB -1.322 39.556 40.800 0.132 0.000 1.091 388 D HN 0.253 nan 8.370 nan 0.000 0.429 389 V N 0.907 120.874 119.914 0.088 0.000 2.686 389 V HA 0.058 4.169 4.120 -0.014 0.000 0.295 389 V C 0.887 176.986 176.094 0.008 0.000 1.055 389 V CA 0.169 62.484 62.300 0.025 0.000 1.050 389 V CB 1.657 33.475 31.823 -0.008 0.000 0.984 389 V HN 0.037 nan 8.190 nan 0.000 0.482 390 Q N 2.179 121.981 119.800 0.004 0.000 2.301 390 Q HA 0.343 4.675 4.340 -0.014 0.000 0.267 390 Q C 0.328 176.344 176.000 0.027 0.000 1.035 390 Q CA -0.792 55.025 55.803 0.024 0.000 0.856 390 Q CB 1.580 30.332 28.738 0.023 0.000 1.337 390 Q HN 0.651 nan 8.270 nan 0.000 0.450 391 D N 1.262 121.699 120.400 0.063 0.000 2.149 391 D HA -0.121 4.511 4.640 -0.014 0.000 0.198 391 D C 1.555 177.883 176.300 0.048 0.000 0.990 391 D CA 1.671 55.717 54.000 0.077 0.000 0.839 391 D CB -0.105 40.760 40.800 0.108 0.000 0.948 391 D HN 0.839 nan 8.370 nan 0.000 0.460 392 G N -0.091 108.730 108.800 0.035 0.000 2.598 392 G HA2 -0.055 3.896 3.960 -0.014 0.000 0.215 392 G HA3 -0.055 3.896 3.960 -0.014 0.000 0.215 392 G C 0.808 175.716 174.900 0.014 0.000 1.131 392 G CA -0.129 44.986 45.100 0.025 0.000 0.785 392 G HN 0.170 nan 8.290 nan 0.000 0.539 393 M N 0.584 120.185 119.600 0.002 0.000 2.248 393 M HA 0.111 4.582 4.480 -0.014 0.000 0.337 393 M C 1.788 178.081 176.300 -0.011 0.000 1.121 393 M CA 0.006 55.296 55.300 -0.018 0.000 1.155 393 M CB 0.926 33.495 32.600 -0.051 0.000 1.514 393 M HN -0.070 nan 8.290 nan 0.000 0.452 394 T N 2.328 116.880 114.554 -0.004 0.000 2.821 394 T HA -0.078 4.263 4.350 -0.014 0.000 0.267 394 T C 1.555 176.259 174.700 0.007 0.000 1.046 394 T CA 1.478 63.599 62.100 0.034 0.000 1.139 394 T CB -0.395 68.519 68.868 0.078 0.000 0.871 394 T HN 0.753 nan 8.240 nan 0.000 0.454 395 I N -0.183 120.351 120.570 -0.060 0.000 2.756 395 I HA 0.143 4.304 4.170 -0.014 0.000 0.262 395 I C 2.340 178.384 176.117 -0.121 0.000 1.225 395 I CA 0.886 62.105 61.300 -0.136 0.000 1.472 395 I CB -0.416 37.431 38.000 -0.254 0.000 1.094 395 I HN 0.073 nan 8.210 nan 0.000 0.454 396 A N 1.031 123.805 122.820 -0.076 0.000 2.178 396 A HA 0.125 4.436 4.320 -0.014 0.000 0.211 396 A C 2.150 179.734 177.584 0.001 0.000 1.157 396 A CA 0.539 52.547 52.037 -0.049 0.000 0.780 396 A CB -0.117 18.863 19.000 -0.033 0.000 0.828 396 A HN 0.445 nan 8.150 nan 0.000 0.476 397 K N -0.332 120.078 120.400 0.017 0.000 2.344 397 K HA 0.173 4.484 4.320 -0.014 0.000 0.200 397 K C 0.021 176.691 176.600 0.116 0.000 1.132 397 K CA 0.357 56.688 56.287 0.074 0.000 0.935 397 K CB 0.416 32.957 32.500 0.069 0.000 1.089 397 K HN 0.408 nan 8.250 nan 0.000 0.496 398 E N 1.644 121.874 120.200 0.051 0.000 2.231 398 E HA 0.088 4.429 4.350 -0.014 0.000 0.277 398 E C -1.025 175.497 176.600 -0.129 0.000 0.999 398 E CA -0.418 56.017 56.400 0.059 0.000 0.827 398 E CB 1.683 31.450 29.700 0.112 0.000 1.101 398 E HN 0.077 nan 8.360 nan 0.000 0.393 399 E N 2.966 123.115 120.200 -0.084 0.000 2.351 399 E HA -0.024 4.317 4.350 -0.014 0.000 0.266 399 E C 0.265 176.709 176.600 -0.260 0.000 1.031 399 E CA 0.074 56.374 56.400 -0.166 0.000 0.911 399 E CB 0.419 30.025 29.700 -0.156 0.000 0.986 399 E HN 0.526 nan 8.360 nan 0.000 0.446 400 I N 4.337 124.729 120.570 -0.298 0.000 2.731 400 I HA -0.030 4.131 4.170 -0.014 0.000 0.260 400 I C 0.463 176.648 176.117 0.115 0.000 1.138 400 I CA -0.045 61.048 61.300 -0.344 0.000 1.461 400 I CB 0.125 37.926 38.000 -0.332 0.000 1.128 400 I HN 0.691 nan 8.210 nan 0.000 0.438 401 F N 1.836 121.735 119.950 -0.085 0.000 3.080 401 F HA -0.182 4.338 4.527 -0.012 0.000 0.292 401 F C 0.414 176.237 175.800 0.039 0.000 0.891 401 F CA 0.604 58.603 58.000 -0.002 0.000 1.086 401 F CB -1.327 37.714 39.000 0.069 0.000 1.095 401 F HN 0.149 nan 8.300 nan 0.000 0.633 402 G N -0.537 108.273 108.800 0.015 0.000 2.766 402 G HA2 0.658 4.609 3.960 -0.014 0.000 0.288 402 G HA3 0.658 4.609 3.960 -0.014 0.000 0.288 402 G C -2.995 171.870 174.900 -0.057 0.000 1.408 402 G CA -0.799 44.302 45.100 0.002 0.000 0.852 402 G HN -0.128 nan 8.290 nan 0.000 0.487 403 P HA 0.272 nan 4.420 nan 0.000 0.230 403 P C -0.643 176.710 177.300 0.088 0.000 1.791 403 P CA -0.076 63.085 63.100 0.101 0.000 1.020 403 P CB 0.234 32.142 31.700 0.346 0.000 1.977 404 V N 3.504 123.354 119.914 -0.106 0.000 2.409 404 V HA 0.356 4.467 4.120 -0.014 0.000 0.290 404 V C 0.253 176.265 176.094 -0.138 0.000 1.017 404 V CA -0.645 61.647 62.300 -0.013 0.000 0.841 404 V CB 1.970 33.852 31.823 0.099 0.000 1.003 404 V HN 0.321 nan 8.190 nan 0.000 0.426 405 M N 4.010 123.536 119.600 -0.124 0.000 2.264 405 M HA 0.586 5.057 4.480 -0.014 0.000 0.352 405 M C -0.800 175.521 176.300 0.035 0.000 1.173 405 M CA -0.350 54.859 55.300 -0.151 0.000 1.075 405 M CB 1.469 33.982 32.600 -0.146 0.000 1.621 405 M HN 0.631 nan 8.290 nan 0.000 0.457 406 Q N 4.893 124.683 119.800 -0.017 0.000 2.333 406 Q HA 0.596 4.927 4.340 -0.014 0.000 0.265 406 Q C -1.324 174.663 176.000 -0.021 0.000 0.989 406 Q CA 0.007 55.819 55.803 0.014 0.000 0.842 406 Q CB 1.872 30.573 28.738 -0.062 0.000 1.262 406 Q HN 0.687 nan 8.270 nan 0.000 0.451 407 I N 3.965 124.567 120.570 0.052 0.000 2.389 407 I HA 0.434 4.596 4.170 -0.014 0.000 0.288 407 I C -1.048 175.141 176.117 0.120 0.000 0.999 407 I CA -0.960 60.385 61.300 0.075 0.000 1.129 407 I CB 0.980 39.065 38.000 0.142 0.000 1.288 407 I HN 0.322 nan 8.210 nan 0.000 0.444 408 L N 6.353 127.591 121.223 0.025 0.000 2.354 408 L HA 0.533 4.865 4.340 -0.014 0.000 0.269 408 L C -0.182 176.806 176.870 0.198 0.000 1.005 408 L CA -0.548 54.307 54.840 0.025 0.000 0.819 408 L CB 1.571 43.480 42.059 -0.251 0.000 1.311 408 L HN 0.432 nan 8.230 nan 0.000 0.423 409 K N 1.947 122.395 120.400 0.080 0.000 2.159 409 K HA 0.686 4.997 4.320 -0.014 0.000 0.266 409 K C -1.335 175.390 176.600 0.209 0.000 0.975 409 K CA -0.469 55.807 56.287 -0.018 0.000 0.865 409 K CB 1.158 33.333 32.500 -0.543 0.000 1.087 409 K HN 0.553 nan 8.250 nan 0.000 0.446 410 F N 1.012 121.010 119.950 0.081 0.000 2.620 410 F HA 0.485 5.000 4.527 -0.020 0.000 0.320 410 F C 0.368 176.188 175.800 0.034 0.000 1.069 410 F CA -0.947 57.098 58.000 0.076 0.000 0.953 410 F CB 1.600 40.667 39.000 0.112 0.000 1.322 410 F HN 0.451 nan 8.300 nan 0.000 0.479 411 K N -0.007 120.426 120.400 0.054 0.000 2.266 411 K HA 0.219 4.531 4.320 -0.014 0.000 0.209 411 K C 0.183 176.803 176.600 0.033 0.000 1.065 411 K CA 0.956 57.205 56.287 -0.065 0.000 0.946 411 K CB 0.293 32.789 32.500 -0.008 0.000 1.069 411 K HN 0.899 nan 8.250 nan 0.000 0.472 412 T N -2.100 112.574 114.554 0.200 0.000 2.918 412 T HA 0.283 4.625 4.350 -0.014 0.000 0.286 412 T C 1.081 175.939 174.700 0.265 0.000 1.026 412 T CA -0.857 61.350 62.100 0.178 0.000 1.031 412 T CB 1.453 70.371 68.868 0.083 0.000 1.046 412 T HN 0.184 nan 8.240 nan 0.000 0.479 413 I N 0.568 121.246 120.570 0.180 0.000 2.454 413 I HA -0.108 4.054 4.170 -0.014 0.000 0.254 413 I C 2.004 178.194 176.117 0.121 0.000 1.156 413 I CA 1.457 62.843 61.300 0.143 0.000 1.433 413 I CB 0.036 38.069 38.000 0.055 0.000 1.082 413 I HN 0.775 nan 8.210 nan 0.000 0.432 414 E N 0.466 120.716 120.200 0.082 0.000 2.107 414 E HA -0.249 4.092 4.350 -0.014 0.000 0.191 414 E C 1.935 178.565 176.600 0.050 0.000 0.982 414 E CA 1.104 57.564 56.400 0.099 0.000 0.809 414 E CB -0.192 29.544 29.700 0.060 0.000 0.756 414 E HN 0.497 nan 8.360 nan 0.000 0.459 415 E N 0.674 120.902 120.200 0.046 0.000 2.031 415 E HA -0.195 4.147 4.350 -0.014 0.000 0.193 415 E C 2.090 178.638 176.600 -0.086 0.000 0.994 415 E CA 1.302 57.713 56.400 0.018 0.000 0.800 415 E CB -0.097 29.651 29.700 0.080 0.000 0.752 415 E HN 0.163 nan 8.360 nan 0.000 0.447 416 V N 0.514 120.326 119.914 -0.170 0.000 2.594 416 V HA -0.186 3.926 4.120 -0.014 0.000 0.253 416 V C 2.313 178.128 176.094 -0.465 0.000 1.069 416 V CA 1.342 63.318 62.300 -0.540 0.000 1.082 416 V CB 0.036 31.230 31.823 -1.049 0.000 0.680 416 V HN 0.243 nan 8.190 nan 0.000 0.469 417 V N 0.589 120.363 119.914 -0.234 0.000 2.295 417 V HA -0.158 3.953 4.120 -0.014 0.000 0.246 417 V C 2.653 178.641 176.094 -0.177 0.000 1.049 417 V CA 2.202 64.390 62.300 -0.188 0.000 1.024 417 V CB -1.353 30.414 31.823 -0.094 0.000 0.648 417 V HN 0.627 nan 8.190 nan 0.000 0.447 418 G N -0.322 108.401 108.800 -0.129 0.000 2.402 418 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.216 418 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.216 418 G C 1.747 176.580 174.900 -0.112 0.000 1.162 418 G CA 0.622 45.665 45.100 -0.094 0.000 0.777 418 G HN 0.449 nan 8.290 nan 0.000 0.539 419 R N 0.523 120.919 120.500 -0.174 0.000 2.075 419 R HA 0.118 4.450 4.340 -0.014 0.000 0.232 419 R C 3.029 179.219 176.300 -0.183 0.000 1.126 419 R CA 1.026 57.034 56.100 -0.154 0.000 0.963 419 R CB -0.397 29.793 30.300 -0.182 0.000 0.858 419 R HN 0.322 nan 8.270 nan 0.000 0.435 420 A N 1.742 124.321 122.820 -0.402 0.000 1.908 420 A HA -0.183 4.128 4.320 -0.014 0.000 0.218 420 A C 1.689 179.221 177.584 -0.086 0.000 1.181 420 A CA 1.633 53.514 52.037 -0.259 0.000 0.627 420 A CB -0.405 18.389 19.000 -0.344 0.000 0.818 420 A HN 0.227 nan 8.150 nan 0.000 0.445 421 N N 0.090 118.726 118.700 -0.107 0.000 2.457 421 N HA -0.057 4.675 4.740 -0.014 0.000 0.180 421 N C 0.389 175.885 175.510 -0.023 0.000 1.050 421 N CA 0.356 53.367 53.050 -0.064 0.000 0.906 421 N CB -0.462 37.977 38.487 -0.081 0.000 0.968 421 N HN 0.409 nan 8.380 nan 0.000 0.445 422 N N 0.940 119.632 118.700 -0.013 0.000 2.971 422 N HA 0.018 4.750 4.740 -0.014 0.000 0.294 422 N C -1.277 174.256 175.510 0.039 0.000 1.210 422 N CA 0.129 53.186 53.050 0.011 0.000 1.157 422 N CB -0.311 38.185 38.487 0.015 0.000 1.450 422 N HN -0.091 nan 8.380 nan 0.000 0.527 423 S N -0.478 115.245 115.700 0.037 0.000 2.550 423 S HA 0.305 4.766 4.470 -0.014 0.000 0.270 423 S C 0.897 175.506 174.600 0.015 0.000 1.145 423 S CA -0.510 57.727 58.200 0.061 0.000 0.852 423 S CB 0.596 63.873 63.200 0.129 0.000 1.119 423 S HN 0.406 nan 8.310 nan 0.000 0.465 424 T N 0.648 115.168 114.554 -0.057 0.000 3.113 424 T HA 0.261 4.603 4.350 -0.014 0.000 0.256 424 T C 0.381 174.964 174.700 -0.195 0.000 1.131 424 T CA 0.502 62.508 62.100 -0.157 0.000 1.074 424 T CB -0.500 68.217 68.868 -0.251 0.000 0.944 424 T HN 0.535 nan 8.240 nan 0.000 0.516 425 Y N 0.361 120.675 120.300 0.024 0.000 2.432 425 Y HA 0.593 5.136 4.550 -0.012 0.000 0.322 425 Y C 1.243 177.151 175.900 0.014 0.000 1.246 425 Y CA -0.847 57.268 58.100 0.025 0.000 1.268 425 Y CB 1.820 40.299 38.460 0.031 0.000 1.276 425 Y HN 0.100 nan 8.280 nan 0.000 0.499 426 G N 1.073 109.992 108.800 0.198 0.000 5.374 426 G HA2 0.090 4.041 3.960 -0.014 0.000 0.198 426 G HA3 0.090 4.041 3.960 -0.014 0.000 0.198 426 G C -0.184 174.692 174.900 -0.041 0.000 0.812 426 G CA -0.257 44.871 45.100 0.045 0.000 0.614 426 G HN 0.548 nan 8.290 nan 0.000 0.357 427 L N 0.564 121.774 121.223 -0.022 0.000 2.068 427 L HA 0.745 5.076 4.340 -0.014 0.000 0.204 427 L C 1.128 177.836 176.870 -0.270 0.000 1.076 427 L CA 2.221 56.985 54.840 -0.127 0.000 0.753 427 L CB 0.007 42.051 42.059 -0.026 0.000 0.910 427 L HN 0.475 nan 8.230 nan 0.000 0.439 428 A N -2.111 120.613 122.820 -0.161 0.000 2.588 428 A HA 0.898 5.209 4.320 -0.014 0.000 0.290 428 A C -1.445 176.072 177.584 -0.112 0.000 1.136 428 A CA -0.110 51.779 52.037 -0.247 0.000 0.681 428 A CB 0.854 19.760 19.000 -0.157 0.000 1.282 428 A HN 0.495 nan 8.150 nan 0.000 0.421 429 A N -1.225 121.504 122.820 -0.152 0.000 2.601 429 A HA 1.005 5.316 4.320 -0.014 0.000 0.291 429 A C -0.694 176.949 177.584 0.098 0.000 1.075 429 A CA 0.092 52.150 52.037 0.034 0.000 0.671 429 A CB 0.609 19.575 19.000 -0.057 0.000 1.277 429 A HN 2.679 nan 8.150 nan 0.000 0.417 430 A N -0.352 122.637 122.820 0.282 0.000 2.572 430 A HA 0.802 5.113 4.320 -0.014 0.000 0.295 430 A C -1.530 176.240 177.584 0.310 0.000 1.072 430 A CA -0.497 51.752 52.037 0.352 0.000 0.691 430 A CB 1.607 21.033 19.000 0.711 0.000 1.291 430 A HN 1.769 nan 8.150 nan 0.000 0.404 431 V N 1.098 121.141 119.914 0.216 0.000 2.577 431 V HA 0.541 4.653 4.120 -0.014 0.000 0.303 431 V C -1.574 174.606 176.094 0.145 0.000 1.042 431 V CA -0.251 62.172 62.300 0.207 0.000 0.872 431 V CB 1.395 33.275 31.823 0.095 0.000 0.998 431 V HN 0.702 nan 8.190 nan 0.000 0.423 432 F N 2.801 122.860 119.950 0.183 0.000 2.402 432 F HA 0.777 5.303 4.527 -0.002 0.000 0.355 432 F C 0.370 176.277 175.800 0.179 0.000 1.123 432 F CA -0.230 57.893 58.000 0.205 0.000 1.021 432 F CB 2.042 41.175 39.000 0.223 0.000 1.160 432 F HN 0.509 nan 8.300 nan 0.000 0.451 433 T N 2.122 116.825 114.554 0.249 0.000 2.893 433 T HA 0.259 4.600 4.350 -0.014 0.000 0.337 433 T C 0.074 174.853 174.700 0.131 0.000 1.587 433 T CA -0.712 61.499 62.100 0.186 0.000 1.066 433 T CB 1.344 70.302 68.868 0.151 0.000 1.414 433 T HN 0.653 nan 8.240 nan 0.000 0.488 434 K N 0.943 121.410 120.400 0.112 0.000 2.361 434 K HA 0.173 4.484 4.320 -0.014 0.000 0.194 434 K C -0.105 176.528 176.600 0.056 0.000 1.032 434 K CA -0.030 56.303 56.287 0.076 0.000 1.048 434 K CB 0.219 32.762 32.500 0.071 0.000 0.842 434 K HN 0.495 nan 8.250 nan 0.000 0.526 435 D N 0.891 121.328 120.400 0.063 0.000 2.312 435 D HA 0.016 4.647 4.640 -0.014 0.000 0.252 435 D C 0.844 177.171 176.300 0.045 0.000 1.150 435 D CA -0.270 53.760 54.000 0.049 0.000 0.870 435 D CB 1.079 41.909 40.800 0.050 0.000 1.153 435 D HN -0.162 nan 8.370 nan 0.000 0.457 436 L N 4.115 125.359 121.223 0.034 0.000 2.012 436 L HA -0.154 4.177 4.340 -0.014 0.000 0.210 436 L C 1.250 178.144 176.870 0.041 0.000 1.073 436 L CA 2.001 56.860 54.840 0.031 0.000 0.748 436 L CB -0.406 41.667 42.059 0.023 0.000 0.891 436 L HN 0.505 nan 8.230 nan 0.000 0.431 437 D N -0.435 119.989 120.400 0.039 0.000 2.097 437 D HA -0.159 4.473 4.640 -0.014 0.000 0.197 437 D C 2.201 178.549 176.300 0.080 0.000 0.984 437 D CA 1.290 55.319 54.000 0.049 0.000 0.826 437 D CB -0.091 40.723 40.800 0.024 0.000 0.973 437 D HN 0.376 nan 8.370 nan 0.000 0.460 438 K N 0.615 121.055 120.400 0.067 0.000 2.063 438 K HA -0.101 4.210 4.320 -0.014 0.000 0.208 438 K C 2.098 178.779 176.600 0.136 0.000 1.048 438 K CA 1.201 57.549 56.287 0.103 0.000 0.928 438 K CB -0.103 32.449 32.500 0.087 0.000 0.713 438 K HN 0.041 nan 8.250 nan 0.000 0.442 439 A N 2.119 124.993 122.820 0.091 0.000 1.858 439 A HA -0.202 4.109 4.320 -0.014 0.000 0.216 439 A C 1.871 179.487 177.584 0.054 0.000 1.190 439 A CA 1.750 53.825 52.037 0.063 0.000 0.617 439 A CB -0.531 18.492 19.000 0.038 0.000 0.827 439 A HN 0.225 nan 8.150 nan 0.000 0.443 440 N N -1.566 117.170 118.700 0.060 0.000 2.188 440 N HA -0.148 4.583 4.740 -0.014 0.000 0.184 440 N C 1.542 177.088 175.510 0.061 0.000 1.018 440 N CA 1.568 54.645 53.050 0.044 0.000 0.858 440 N CB -0.604 37.909 38.487 0.043 0.000 0.989 440 N HN 0.674 nan 8.380 nan 0.000 0.426 441 Y N 1.420 121.711 120.300 -0.014 0.000 2.145 441 Y HA -0.095 4.445 4.550 -0.016 0.000 0.286 441 Y C 2.116 177.996 175.900 -0.033 0.000 1.145 441 Y CA 1.467 59.556 58.100 -0.019 0.000 1.148 441 Y CB -0.413 38.041 38.460 -0.010 0.000 0.981 441 Y HN -0.041 nan 8.280 nan 0.000 0.507 442 L N -0.327 120.897 121.223 0.002 0.000 2.044 442 L HA -0.174 4.157 4.340 -0.014 0.000 0.205 442 L C 2.813 179.588 176.870 -0.158 0.000 1.075 442 L CA 1.397 56.169 54.840 -0.114 0.000 0.747 442 L CB -0.864 41.212 42.059 0.029 0.000 0.903 442 L HN 0.363 nan 8.230 nan 0.000 0.435 443 S N -0.566 115.074 115.700 -0.101 0.000 2.383 443 S HA -0.336 4.125 4.470 -0.014 0.000 0.229 443 S C 1.943 176.450 174.600 -0.155 0.000 1.030 443 S CA 1.665 59.791 58.200 -0.124 0.000 1.002 443 S CB -0.505 62.641 63.200 -0.090 0.000 0.829 443 S HN 0.530 nan 8.310 nan 0.000 0.467 444 Q N 1.164 120.872 119.800 -0.153 0.000 2.083 444 Q HA 0.050 4.381 4.340 -0.014 0.000 0.198 444 Q C 2.212 178.091 176.000 -0.201 0.000 0.969 444 Q CA 1.253 56.963 55.803 -0.155 0.000 0.838 444 Q CB -0.491 28.169 28.738 -0.130 0.000 0.900 444 Q HN 0.729 nan 8.270 nan 0.000 0.436 445 A N 0.451 123.091 122.820 -0.299 0.000 2.021 445 A HA 0.140 4.451 4.320 -0.014 0.000 0.216 445 A C 0.870 178.310 177.584 -0.241 0.000 1.163 445 A CA -0.001 51.846 52.037 -0.318 0.000 0.676 445 A CB -0.153 18.528 19.000 -0.533 0.000 0.818 445 A HN 0.348 nan 8.150 nan 0.000 0.453 446 L N 1.052 122.132 121.223 -0.239 0.000 2.410 446 L HA 0.090 4.421 4.340 -0.014 0.000 0.273 446 L C 0.038 176.739 176.870 -0.282 0.000 1.144 446 L CA -0.148 54.553 54.840 -0.231 0.000 0.863 446 L CB 0.685 42.614 42.059 -0.216 0.000 1.140 446 L HN 0.375 nan 8.230 nan 0.000 0.463 447 Q N 3.924 123.567 119.800 -0.261 0.000 2.678 447 Q HA 0.530 4.862 4.340 -0.014 0.000 0.222 447 Q C -0.435 175.196 176.000 -0.615 0.000 1.281 447 Q CA -0.265 55.334 55.803 -0.339 0.000 0.994 447 Q CB 0.778 29.469 28.738 -0.078 0.000 1.452 447 Q HN 0.681 nan 8.270 nan 0.000 0.570 448 A N -0.022 122.181 122.820 -1.027 0.000 2.574 448 A HA 0.649 4.960 4.320 -0.014 0.000 0.297 448 A C 0.800 177.781 177.584 -1.004 0.000 1.062 448 A CA -0.425 51.098 52.037 -0.857 0.000 0.686 448 A CB 1.148 19.872 19.000 -0.460 0.000 1.285 448 A HN 0.549 nan 8.150 nan 0.000 0.403 449 G N 0.141 108.574 108.800 -0.613 0.000 2.432 449 G HA2 0.274 4.225 3.960 -0.014 0.000 0.219 449 G HA3 0.274 4.225 3.960 -0.014 0.000 0.219 449 G C 0.520 175.140 174.900 -0.466 0.000 1.135 449 G CA 1.717 46.603 45.100 -0.357 0.000 0.767 449 G HN 0.871 nan 8.290 nan 0.000 0.550 450 T N -0.270 113.917 114.554 -0.612 0.000 2.881 450 T HA 0.504 4.845 4.350 -0.014 0.000 0.290 450 T C -1.084 173.127 174.700 -0.816 0.000 1.000 450 T CA -0.423 61.225 62.100 -0.754 0.000 0.978 450 T CB 2.724 70.996 68.868 -0.993 0.000 0.997 450 T HN -0.100 nan 8.240 nan 0.000 0.443 451 V N 3.848 123.357 119.914 -0.674 0.000 2.378 451 V HA 0.411 4.522 4.120 -0.014 0.000 0.288 451 V C -0.614 175.210 176.094 -0.451 0.000 1.016 451 V CA -1.014 60.994 62.300 -0.487 0.000 0.840 451 V CB 1.083 32.729 31.823 -0.294 0.000 0.994 451 V HN 0.767 nan 8.190 nan 0.000 0.431 452 W N 3.724 124.903 121.300 -0.202 0.000 2.365 452 W HA 0.580 5.232 4.660 -0.013 0.000 0.316 452 W C -0.484 175.933 176.519 -0.169 0.000 1.164 452 W CA -0.655 56.574 57.345 -0.194 0.000 1.204 452 W CB 1.776 31.085 29.460 -0.252 0.000 1.213 452 W HN 0.266 nan 8.180 nan 0.000 0.539 453 V N 4.899 124.840 119.914 0.045 0.000 2.384 453 V HA 0.118 4.229 4.120 -0.014 0.000 0.287 453 V C 0.335 176.312 176.094 -0.195 0.000 1.020 453 V CA -0.864 61.384 62.300 -0.086 0.000 0.850 453 V CB 1.042 32.838 31.823 -0.044 0.000 0.987 453 V HN 0.669 nan 8.190 nan 0.000 0.436 454 N N 1.852 120.205 118.700 -0.578 0.000 2.714 454 N HA -0.184 4.548 4.740 -0.014 0.000 0.250 454 N C -0.150 175.260 175.510 -0.167 0.000 1.117 454 N CA 1.377 54.046 53.050 -0.635 0.000 0.719 454 N CB -1.165 37.282 38.487 -0.068 0.000 1.081 454 N HN 1.015 nan 8.380 nan 0.000 0.557 455 C N -4.114 115.033 119.300 -0.255 0.000 3.316 455 C HA 0.839 5.290 4.460 -0.014 0.000 0.360 455 C C -0.777 174.301 174.990 0.148 0.000 1.560 455 C CA -1.320 57.775 59.018 0.128 0.000 1.229 455 C CB 1.886 29.693 27.740 0.113 0.000 1.823 455 C HN 0.250 nan 8.230 nan 0.000 0.440 456 Y N -0.372 119.803 120.300 -0.208 0.000 2.592 456 Y HA 0.448 4.997 4.550 -0.002 0.000 0.334 456 Y C -0.452 174.841 175.900 -1.010 0.000 1.136 456 Y CA 0.291 58.025 58.100 -0.610 0.000 1.042 456 Y CB 1.331 39.727 38.460 -0.107 0.000 1.325 456 Y HN 0.992 nan 8.280 nan 0.000 0.457 457 D N 1.646 120.867 120.400 -1.966 0.000 2.751 457 D HA -0.139 4.492 4.640 -0.014 0.000 0.233 457 D C -0.963 174.887 176.300 -0.749 0.000 1.149 457 D CA 0.927 54.266 54.000 -1.101 0.000 0.682 457 D CB -1.027 39.593 40.800 -0.301 0.000 1.068 457 D HN 0.155 nan 8.370 nan 0.000 0.429 458 V N 1.260 120.525 119.914 -1.081 0.000 2.353 458 V HA 0.322 4.433 4.120 -0.014 0.000 0.264 458 V C 0.487 176.491 176.094 -0.149 0.000 1.049 458 V CA -0.217 61.887 62.300 -0.327 0.000 0.896 458 V CB 0.137 31.866 31.823 -0.157 0.000 1.025 458 V HN -0.007 nan 8.190 nan 0.000 0.475 459 F N 2.534 122.531 119.950 0.078 0.000 2.480 459 F HA 0.831 5.348 4.527 -0.017 0.000 0.329 459 F C 0.747 176.561 175.800 0.023 0.000 1.091 459 F CA -0.500 57.546 58.000 0.076 0.000 0.972 459 F CB 2.277 41.300 39.000 0.038 0.000 1.150 459 F HN 0.518 nan 8.300 nan 0.000 0.467 460 G N 0.162 109.052 108.800 0.150 0.000 2.701 460 G HA2 0.508 4.459 3.960 -0.014 0.000 0.300 460 G HA3 0.508 4.459 3.960 -0.014 0.000 0.300 460 G C 0.045 174.861 174.900 -0.140 0.000 1.410 460 G CA -0.354 44.752 45.100 0.008 0.000 1.014 460 G HN 0.874 nan 8.290 nan 0.000 0.509 461 A N 1.050 123.718 122.820 -0.254 0.000 2.076 461 A HA -0.074 4.237 4.320 -0.014 0.000 0.220 461 A C 2.093 179.059 177.584 -1.030 0.000 1.160 461 A CA 1.892 53.600 52.037 -0.550 0.000 0.653 461 A CB -0.127 18.576 19.000 -0.496 0.000 0.801 461 A HN 0.582 nan 8.150 nan 0.000 0.455 462 Q N -0.081 119.279 119.800 -0.733 0.000 2.311 462 Q HA 0.131 4.462 4.340 -0.014 0.000 0.203 462 Q C 0.256 176.165 176.000 -0.151 0.000 0.954 462 Q CA 0.784 56.278 55.803 -0.515 0.000 0.885 462 Q CB 0.147 28.777 28.738 -0.180 0.000 0.963 462 Q HN 0.482 nan 8.270 nan 0.000 0.471 463 S N 1.929 117.558 115.700 -0.120 0.000 2.454 463 S HA 0.432 4.894 4.470 -0.014 0.000 0.306 463 S C -2.502 172.087 174.600 -0.019 0.000 1.100 463 S CA -1.430 56.758 58.200 -0.020 0.000 1.087 463 S CB 1.432 64.622 63.200 -0.017 0.000 1.019 463 S HN 0.034 nan 8.310 nan 0.000 0.480 464 P HA 0.327 nan 4.420 nan 0.000 0.272 464 P C -1.003 176.301 177.300 0.007 0.000 1.230 464 P CA -0.264 62.815 63.100 -0.036 0.000 0.788 464 P CB 0.416 31.964 31.700 -0.253 0.000 0.949 465 F N 0.328 120.195 119.950 -0.139 0.000 2.596 465 F HA 0.644 5.161 4.527 -0.016 0.000 0.311 465 F C -0.381 175.405 175.800 -0.023 0.000 1.116 465 F CA 0.284 58.238 58.000 -0.077 0.000 0.957 465 F CB 2.083 41.093 39.000 0.017 0.000 1.250 465 F HN 0.694 nan 8.300 nan 0.000 0.444 466 G N 2.085 110.535 108.800 -0.583 0.000 2.313 466 G HA2 0.461 4.412 3.960 -0.014 0.000 0.296 466 G HA3 0.461 4.412 3.960 -0.014 0.000 0.296 466 G C -1.547 173.168 174.900 -0.307 0.000 1.356 466 G CA -0.210 44.709 45.100 -0.302 0.000 0.833 466 G HN 1.032 nan 8.290 nan 0.000 0.552 467 G N -1.389 107.347 108.800 -0.106 0.000 2.410 467 G HA2 0.607 4.558 3.960 -0.014 0.000 0.330 467 G HA3 0.607 4.558 3.960 -0.014 0.000 0.330 467 G C -1.218 173.759 174.900 0.128 0.000 1.142 467 G CA -0.435 44.660 45.100 -0.008 0.000 0.902 467 G HN 0.436 nan 8.290 nan 0.000 0.491 468 Y N 0.507 120.745 120.300 -0.103 0.000 2.432 468 Y HA 0.420 4.962 4.550 -0.013 0.000 0.322 468 Y C 1.429 177.304 175.900 -0.041 0.000 1.246 468 Y CA -0.740 57.314 58.100 -0.078 0.000 1.268 468 Y CB 1.375 39.784 38.460 -0.085 0.000 1.276 468 Y HN 0.858 nan 8.280 nan 0.000 0.499 469 K N -0.346 120.103 120.400 0.082 0.000 1.779 469 K HA -0.320 3.992 4.320 -0.014 0.000 0.128 469 K C 0.445 177.055 176.600 0.016 0.000 1.288 469 K CA 2.045 58.350 56.287 0.032 0.000 0.398 469 K CB -1.070 31.456 32.500 0.044 0.000 0.609 469 K HN 0.684 nan 8.250 nan 0.000 0.874 470 M N 0.979 120.575 119.600 -0.006 0.000 2.551 470 M HA 0.078 4.550 4.480 -0.014 0.000 0.252 470 M C 0.601 176.955 176.300 0.090 0.000 1.219 470 M CA 0.275 55.562 55.300 -0.022 0.000 0.978 470 M CB 0.493 33.007 32.600 -0.143 0.000 1.533 470 M HN 0.276 nan 8.290 nan 0.000 0.474 471 S N 0.559 116.357 115.700 0.163 0.000 2.593 471 S HA 0.380 4.841 4.470 -0.014 0.000 0.217 471 S C 0.893 175.570 174.600 0.128 0.000 0.966 471 S CA 0.425 58.756 58.200 0.219 0.000 0.914 471 S CB 0.215 63.530 63.200 0.192 0.000 0.776 471 S HN 0.784 nan 8.310 nan 0.000 0.523 472 G N 0.956 109.810 108.800 0.091 0.000 2.316 472 G HA2 0.219 4.170 3.960 -0.014 0.000 0.349 472 G HA3 0.219 4.170 3.960 -0.014 0.000 0.349 472 G C -0.979 173.937 174.900 0.027 0.000 1.274 472 G CA -0.436 44.707 45.100 0.071 0.000 1.018 472 G HN 0.775 nan 8.290 nan 0.000 0.486 473 S N -1.304 114.407 115.700 0.019 0.000 2.579 473 S HA 1.020 5.481 4.470 -0.014 0.000 0.272 473 S C 0.413 175.006 174.600 -0.011 0.000 1.141 473 S CA 0.513 58.702 58.200 -0.018 0.000 0.843 473 S CB 1.518 64.701 63.200 -0.029 0.000 1.122 473 S HN 3.072 nan 8.310 nan 0.000 0.468 474 G N 1.103 109.884 108.800 -0.031 0.000 2.781 474 G HA2 0.113 4.065 3.960 -0.014 0.000 0.683 474 G HA3 0.113 4.065 3.960 -0.014 0.000 0.683 474 G C -1.378 173.518 174.900 -0.007 0.000 1.390 474 G CA -0.946 44.144 45.100 -0.018 0.000 0.850 474 G HN 0.787 nan 8.290 nan 0.000 0.557 475 R N 0.449 120.959 120.500 0.017 0.000 2.750 475 R HA 0.599 4.930 4.340 -0.014 0.000 0.281 475 R C 0.039 176.387 176.300 0.080 0.000 0.972 475 R CA -0.695 55.419 56.100 0.023 0.000 0.912 475 R CB 1.772 32.055 30.300 -0.029 0.000 1.187 475 R HN 0.777 nan 8.270 nan 0.000 0.464 476 E N 1.901 122.153 120.200 0.086 0.000 2.249 476 E HA 0.590 4.932 4.350 -0.014 0.000 0.263 476 E C -0.247 176.342 176.600 -0.017 0.000 0.950 476 E CA -0.945 55.492 56.400 0.062 0.000 0.827 476 E CB 1.645 31.389 29.700 0.073 0.000 1.220 476 E HN 0.296 nan 8.360 nan 0.000 0.411 477 L N -0.199 121.025 121.223 0.002 0.000 0.585 477 L HA -0.269 4.062 4.340 -0.014 0.000 0.356 477 L C 0.593 177.567 176.870 0.173 0.000 0.963 477 L CA 0.789 55.636 54.840 0.012 0.000 1.223 477 L CB -1.389 40.488 42.059 -0.304 0.000 0.011 477 L HN 1.029 nan 8.230 nan 0.000 0.091 478 G N 0.384 109.246 108.800 0.104 0.000 2.752 478 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.234 478 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.234 478 G C 0.428 175.569 174.900 0.401 0.000 1.367 478 G CA 0.904 46.190 45.100 0.310 0.000 0.879 478 G HN 1.186 nan 8.290 nan 0.000 0.563 479 E N -0.979 119.392 120.200 0.284 0.000 2.153 479 E HA -0.134 4.207 4.350 -0.014 0.000 0.194 479 E C 2.108 178.512 176.600 -0.325 0.000 0.988 479 E CA 1.830 58.028 56.400 -0.337 0.000 0.811 479 E CB -0.172 29.377 29.700 -0.252 0.000 0.746 479 E HN 0.638 nan 8.360 nan 0.000 0.466 480 Y N -0.121 120.157 120.300 -0.038 0.000 2.256 480 Y HA -0.100 4.441 4.550 -0.014 0.000 0.288 480 Y C 2.438 178.314 175.900 -0.040 0.000 1.155 480 Y CA 1.130 59.212 58.100 -0.030 0.000 1.203 480 Y CB -0.589 37.877 38.460 0.009 0.000 0.980 480 Y HN 0.170 nan 8.280 nan 0.000 0.530 481 G N -0.391 108.514 108.800 0.175 0.000 2.559 481 G HA2 -0.130 3.821 3.960 -0.014 0.000 0.216 481 G HA3 -0.130 3.821 3.960 -0.014 0.000 0.216 481 G C 1.391 176.311 174.900 0.034 0.000 1.126 481 G CA 0.573 45.763 45.100 0.150 0.000 0.778 481 G HN 0.401 nan 8.290 nan 0.000 0.543 482 L N -0.808 120.306 121.223 -0.183 0.000 2.446 482 L HA 0.098 4.429 4.340 -0.014 0.000 0.219 482 L C 2.850 179.557 176.870 -0.272 0.000 1.116 482 L CA 0.224 54.828 54.840 -0.393 0.000 0.844 482 L CB -0.220 41.174 42.059 -1.108 0.000 0.970 482 L HN 0.197 nan 8.230 nan 0.000 0.457 483 Q N 0.554 120.255 119.800 -0.164 0.000 2.050 483 Q HA -0.186 4.146 4.340 -0.014 0.000 0.202 483 Q C 2.361 178.318 176.000 -0.072 0.000 0.980 483 Q CA 1.852 57.624 55.803 -0.051 0.000 0.840 483 Q CB -0.220 28.521 28.738 0.006 0.000 0.898 483 Q HN 0.558 nan 8.270 nan 0.000 0.424 484 A N -0.619 122.124 122.820 -0.129 0.000 2.168 484 A HA -0.107 4.204 4.320 -0.014 0.000 0.215 484 A C 0.821 178.129 177.584 -0.459 0.000 1.152 484 A CA 0.764 52.625 52.037 -0.294 0.000 0.716 484 A CB -0.270 18.496 19.000 -0.389 0.000 0.794 484 A HN 0.418 nan 8.150 nan 0.000 0.465 485 Y N -0.438 119.819 120.300 -0.072 0.000 2.524 485 Y HA 0.201 4.742 4.550 -0.015 0.000 0.266 485 Y C 0.345 176.229 175.900 -0.026 0.000 1.180 485 Y CA 0.067 58.133 58.100 -0.057 0.000 1.244 485 Y CB 0.526 38.938 38.460 -0.080 0.000 1.125 485 Y HN 0.067 nan 8.280 nan 0.000 0.524 486 T N 0.245 114.827 114.554 0.047 0.000 2.841 486 T HA 0.359 4.700 4.350 -0.014 0.000 0.283 486 T C -0.987 173.710 174.700 -0.004 0.000 1.000 486 T CA -0.684 61.448 62.100 0.053 0.000 0.977 486 T CB 2.004 70.913 68.868 0.068 0.000 0.979 486 T HN -0.047 nan 8.240 nan 0.000 0.446 487 E N 1.963 122.178 120.200 0.024 0.000 2.158 487 E HA 0.525 4.866 4.350 -0.014 0.000 0.271 487 E C -1.161 175.442 176.600 0.005 0.000 0.911 487 E CA -0.602 55.803 56.400 0.008 0.000 0.767 487 E CB 1.076 30.799 29.700 0.039 0.000 1.120 487 E HN 0.315 nan 8.360 nan 0.000 0.405 488 V N 5.454 125.353 119.914 -0.025 0.000 2.406 488 V HA 0.300 4.411 4.120 -0.014 0.000 0.272 488 V C 0.047 176.143 176.094 0.004 0.000 1.043 488 V CA -0.484 61.813 62.300 -0.005 0.000 0.915 488 V CB 1.051 32.852 31.823 -0.037 0.000 0.988 488 V HN 0.573 nan 8.190 nan 0.000 0.466 489 K N 3.458 123.869 120.400 0.019 0.000 2.274 489 K HA 0.495 4.806 4.320 -0.014 0.000 0.262 489 K C -0.506 176.041 176.600 -0.089 0.000 0.961 489 K CA -0.378 55.891 56.287 -0.030 0.000 0.833 489 K CB 1.442 33.930 32.500 -0.020 0.000 1.102 489 K HN 0.669 nan 8.250 nan 0.000 0.436 490 T N 3.044 117.518 114.554 -0.133 0.000 2.806 490 T HA 0.256 4.597 4.350 -0.014 0.000 0.290 490 T C -0.577 173.925 174.700 -0.331 0.000 0.966 490 T CA -0.523 61.444 62.100 -0.221 0.000 1.060 490 T CB 1.122 69.886 68.868 -0.173 0.000 0.927 490 T HN 0.305 nan 8.240 nan 0.000 0.485 491 V N 4.076 123.627 119.914 -0.605 0.000 2.384 491 V HA 0.459 4.571 4.120 -0.014 0.000 0.287 491 V C 0.163 175.887 176.094 -0.616 0.000 1.020 491 V CA -0.689 61.199 62.300 -0.687 0.000 0.850 491 V CB 1.713 32.875 31.823 -1.101 0.000 0.987 491 V HN 0.955 nan 8.190 nan 0.000 0.436 492 T N 4.632 118.989 114.554 -0.328 0.000 2.833 492 T HA 0.514 4.856 4.350 -0.014 0.000 0.297 492 T C -0.409 174.266 174.700 -0.042 0.000 1.015 492 T CA -0.317 61.658 62.100 -0.209 0.000 0.963 492 T CB 1.346 70.068 68.868 -0.243 0.000 0.955 492 T HN 0.328 nan 8.240 nan 0.000 0.449 493 V N 4.033 124.008 119.914 0.101 0.000 2.435 493 V HA 0.438 4.549 4.120 -0.014 0.000 0.290 493 V C 0.469 176.780 176.094 0.361 0.000 1.030 493 V CA -1.127 61.304 62.300 0.218 0.000 0.881 493 V CB 1.715 33.701 31.823 0.273 0.000 0.983 493 V HN 0.720 nan 8.190 nan 0.000 0.445 494 K N 4.099 124.690 120.400 0.318 0.000 2.412 494 K HA 0.427 4.739 4.320 -0.014 0.000 0.281 494 K C -0.541 176.109 176.600 0.083 0.000 1.027 494 K CA -0.184 56.223 56.287 0.199 0.000 0.989 494 K CB 0.880 33.469 32.500 0.148 0.000 0.935 494 K HN 0.659 nan 8.250 nan 0.000 0.475 495 V N 2.010 121.911 119.914 -0.022 0.000 2.960 495 V HA 0.405 4.516 4.120 -0.014 0.000 0.315 495 V C -2.193 173.858 176.094 -0.073 0.000 1.087 495 V CA -1.933 60.361 62.300 -0.010 0.000 0.982 495 V CB 1.346 33.185 31.823 0.027 0.000 1.039 495 V HN 0.667 nan 8.190 nan 0.000 0.437 496 P HA -0.025 nan 4.420 nan 0.000 0.216 496 P C 0.099 177.357 177.300 -0.070 0.000 1.153 496 P CA 1.194 64.261 63.100 -0.055 0.000 0.848 496 P CB 0.183 31.861 31.700 -0.037 0.000 0.787 497 Q N -0.859 118.902 119.800 -0.064 0.000 2.444 497 Q HA 0.139 4.470 4.340 -0.014 0.000 0.239 497 Q C -1.071 174.898 176.000 -0.052 0.000 0.853 497 Q CA -0.675 55.091 55.803 -0.062 0.000 0.856 497 Q CB 1.046 29.756 28.738 -0.047 0.000 1.413 497 Q HN -0.215 nan 8.270 nan 0.000 0.437 498 K N 3.698 124.065 120.400 -0.054 0.000 2.379 498 K HA 0.245 4.556 4.320 -0.014 0.000 0.284 498 K C -1.092 175.498 176.600 -0.016 0.000 1.044 498 K CA 0.361 56.634 56.287 -0.023 0.000 0.974 498 K CB 0.472 32.968 32.500 -0.006 0.000 0.962 498 K HN 0.679 nan 8.250 nan 0.000 0.474 499 N N 1.428 120.120 118.700 -0.014 0.000 2.265 499 N HA 0.101 4.832 4.740 -0.014 0.000 0.300 499 N C -0.460 175.047 175.510 -0.005 0.000 1.148 499 N CA -0.466 52.577 53.050 -0.012 0.000 0.772 499 N CB 1.778 40.252 38.487 -0.022 0.000 1.434 499 N HN 0.686 nan 8.380 nan 0.000 0.481 500 S N 0.000 115.700 115.700 -0.001 0.000 2.498 500 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 500 S CA 0.000 58.202 58.200 0.003 0.000 1.107 500 S CB 0.000 63.202 63.200 0.003 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517