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 2cke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPFKQQKVE DFYDIGEELG SGQFAIVKKC REKSTGLEYA AKFIKKRQSR DATA SEQUENCE ASRRGVSREE IEREVSILRQ VLHHNVITLH DVYENRTDVV LILELVSGGE DATA SEQUENCE LFDFLAQKES LSEEEATSFI KQILDGVNYL HTKKIAHFDL KPENIMLLDK DATA SEQUENCE NIPIPHIKLI DFGLAHEIED GVEFKNIFGT PEFVAPEIVN YEPLGLEADM DATA SEQUENCE WSIGVITYIL LSGASPFLGD TKQETLANIT SVSYDFDEEF FSHTSELAKD DATA SEQUENCE FIRKLLVKET RKRLTIQEAL RHPWITPVDN QQAMVRRESV VNLENFRKQY DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 E N 6.298 126.437 120.200 -0.102 0.000 2.502 2 E HA 0.244 4.405 4.350 -0.316 0.000 0.261 2 E C -2.293 174.205 176.600 -0.170 0.000 0.974 2 E CA -0.120 56.219 56.400 -0.102 0.000 0.936 2 E CB 0.606 30.271 29.700 -0.059 0.000 0.926 2 E HN 0.271 nan 8.360 nan 0.000 0.459 3 P HA 0.210 nan 4.420 nan 0.000 0.287 3 P C -0.896 176.339 177.300 -0.107 0.000 1.270 3 P CA -0.368 62.588 63.100 -0.239 0.000 0.844 3 P CB 0.522 32.125 31.700 -0.162 0.000 1.068 4 F N 0.754 120.629 119.950 -0.124 0.000 2.443 4 F HA 0.223 4.561 4.527 -0.315 0.000 0.353 4 F C 1.544 177.226 175.800 -0.196 0.000 1.101 4 F CA -0.963 56.939 58.000 -0.163 0.000 1.226 4 F CB 0.817 39.751 39.000 -0.110 0.000 1.140 4 F HN 0.007 nan 8.300 nan 0.000 0.557 5 K N 2.746 123.058 120.400 -0.146 0.000 2.412 5 K HA 0.005 4.135 4.320 -0.316 0.000 0.281 5 K C 0.328 176.885 176.600 -0.073 0.000 1.027 5 K CA 0.078 56.199 56.287 -0.277 0.000 0.989 5 K CB 0.732 32.757 32.500 -0.791 0.000 0.935 5 K HN 0.723 nan 8.250 nan 0.000 0.475 6 Q N 1.674 121.479 119.800 0.008 0.000 2.356 6 Q HA -0.024 4.127 4.340 -0.316 0.000 0.205 6 Q C -0.181 175.908 176.000 0.148 0.000 0.901 6 Q CA 0.116 55.971 55.803 0.085 0.000 0.938 6 Q CB 0.530 29.304 28.738 0.059 0.000 1.081 6 Q HN 0.478 nan 8.270 nan 0.000 0.517 7 Q N 1.225 121.142 119.800 0.195 0.000 2.535 7 Q HA 0.095 4.245 4.340 -0.316 0.000 0.228 7 Q C -0.487 175.714 176.000 0.335 0.000 1.062 7 Q CA 0.421 56.400 55.803 0.293 0.000 0.967 7 Q CB 0.523 29.516 28.738 0.425 0.000 1.273 7 Q HN -0.054 nan 8.270 nan 0.000 0.554 8 K N 0.506 121.082 120.400 0.292 0.000 2.339 8 K HA 0.051 4.182 4.320 -0.316 0.000 0.286 8 K C 0.600 177.335 176.600 0.225 0.000 1.050 8 K CA -0.230 56.189 56.287 0.221 0.000 0.956 8 K CB 0.978 33.573 32.500 0.158 0.000 0.990 8 K HN 0.363 nan 8.250 nan 0.000 0.475 9 V N 3.928 123.896 119.914 0.090 0.000 2.392 9 V HA -0.245 3.686 4.120 -0.316 0.000 0.249 9 V C 2.225 178.403 176.094 0.140 0.000 1.059 9 V CA 2.178 64.418 62.300 -0.100 0.000 1.051 9 V CB -0.438 31.228 31.823 -0.262 0.000 0.658 9 V HN 0.891 nan 8.190 nan 0.000 0.455 10 E N -1.217 119.069 120.200 0.144 0.000 2.338 10 E HA -0.249 3.911 4.350 -0.316 0.000 0.197 10 E C 1.321 177.972 176.600 0.084 0.000 1.007 10 E CA 1.422 57.902 56.400 0.133 0.000 0.849 10 E CB -0.429 29.333 29.700 0.103 0.000 0.774 10 E HN 0.564 nan 8.360 nan 0.000 0.506 11 D N -0.351 120.094 120.400 0.076 0.000 2.317 11 D HA 0.006 4.456 4.640 -0.316 0.000 0.211 11 D C 0.801 176.911 176.300 -0.317 0.000 0.966 11 D CA 0.666 54.609 54.000 -0.095 0.000 0.876 11 D CB -0.056 40.680 40.800 -0.107 0.000 0.927 11 D HN 0.272 nan 8.370 nan 0.000 0.519 12 F N -1.661 118.268 119.950 -0.036 0.000 2.740 12 F HA 0.215 4.553 4.527 -0.315 0.000 0.304 12 F C 0.081 175.654 175.800 -0.379 0.000 1.098 12 F CA -0.184 57.705 58.000 -0.186 0.000 1.258 12 F CB 0.558 39.433 39.000 -0.207 0.000 1.061 12 F HN -0.226 nan 8.300 nan 0.000 0.598 13 Y N 0.272 120.633 120.300 0.102 0.000 2.485 13 Y HA 0.356 4.718 4.550 -0.314 0.000 0.345 13 Y C -0.356 175.577 175.900 0.055 0.000 0.998 13 Y CA -1.677 56.467 58.100 0.073 0.000 1.059 13 Y CB 0.922 39.402 38.460 0.033 0.000 1.234 13 Y HN -0.228 nan 8.280 nan 0.000 0.461 14 D N 3.443 123.968 120.400 0.209 0.000 2.339 14 D HA 0.215 4.665 4.640 -0.316 0.000 0.241 14 D C -0.213 176.184 176.300 0.162 0.000 1.183 14 D CA 0.036 54.121 54.000 0.142 0.000 0.859 14 D CB 1.083 41.941 40.800 0.096 0.000 1.067 14 D HN 0.251 nan 8.370 nan 0.000 0.484 15 I N 1.895 122.548 120.570 0.139 0.000 2.474 15 I HA 0.319 4.299 4.170 -0.316 0.000 0.287 15 I C 1.280 177.448 176.117 0.085 0.000 1.048 15 I CA -0.116 61.261 61.300 0.128 0.000 1.383 15 I CB 1.048 39.127 38.000 0.131 0.000 1.412 15 I HN 0.351 nan 8.210 nan 0.000 0.531 16 G N 5.449 114.297 108.800 0.080 0.000 3.264 16 G HA2 0.335 4.105 3.960 -0.316 0.000 0.168 16 G HA3 0.335 4.105 3.960 -0.316 0.000 0.168 16 G C -0.439 174.487 174.900 0.044 0.000 1.145 16 G CA -0.414 44.719 45.100 0.056 0.000 0.855 16 G HN 0.637 nan 8.290 nan 0.000 0.629 17 E N 0.370 120.593 120.200 0.039 0.000 2.415 17 E HA 0.095 4.255 4.350 -0.316 0.000 0.262 17 E C -0.347 176.273 176.600 0.035 0.000 1.038 17 E CA -0.115 56.303 56.400 0.030 0.000 0.921 17 E CB 1.207 30.924 29.700 0.028 0.000 0.950 17 E HN 0.413 nan 8.360 nan 0.000 0.438 18 E N 2.238 122.452 120.200 0.024 0.000 2.324 18 E HA -0.016 4.145 4.350 -0.316 0.000 0.271 18 E C 0.075 176.695 176.600 0.033 0.000 1.028 18 E CA -0.462 55.954 56.400 0.026 0.000 0.890 18 E CB 0.638 30.343 29.700 0.009 0.000 1.004 18 E HN 0.527 nan 8.360 nan 0.000 0.431 19 L N 3.918 125.168 121.223 0.045 0.000 2.168 19 L HA 0.340 4.491 4.340 -0.316 0.000 0.203 19 L C 1.021 177.915 176.870 0.040 0.000 1.078 19 L CA 1.487 56.354 54.840 0.045 0.000 0.780 19 L CB -0.176 41.915 42.059 0.054 0.000 0.939 19 L HN 0.699 nan 8.230 nan 0.000 0.451 20 G N -2.195 106.630 108.800 0.042 0.000 2.559 20 G HA2 0.541 4.312 3.960 -0.316 0.000 0.291 20 G HA3 0.541 4.312 3.960 -0.316 0.000 0.291 20 G C -1.445 173.476 174.900 0.035 0.000 1.424 20 G CA 0.282 45.403 45.100 0.034 0.000 0.786 20 G HN 0.158 nan 8.290 nan 0.000 0.485 21 S N -2.019 113.694 115.700 0.022 0.000 2.840 21 S HA 0.949 5.230 4.470 -0.316 0.000 0.307 21 S C -0.174 174.430 174.600 0.006 0.000 1.180 21 S CA -0.213 57.997 58.200 0.017 0.000 0.846 21 S CB 1.849 65.049 63.200 0.000 0.000 1.233 21 S HN 2.586 nan 8.310 nan 0.000 0.548 22 G N 0.120 108.912 108.800 -0.014 0.000 2.046 22 G HA2 0.415 4.186 3.960 -0.316 0.000 0.180 22 G HA3 0.415 4.186 3.960 -0.316 0.000 0.180 22 G C -0.251 174.593 174.900 -0.093 0.000 1.990 22 G CA 0.151 45.227 45.100 -0.040 0.000 0.997 22 G HN 0.926 nan 8.290 nan 0.000 0.592 23 Q N -0.496 119.178 119.800 -0.211 0.000 2.277 23 Q HA -0.323 3.828 4.340 -0.316 0.000 0.185 23 Q C 0.725 176.309 176.000 -0.692 0.000 2.894 23 Q CA 2.536 58.020 55.803 -0.532 0.000 0.247 23 Q CB -1.028 27.415 28.738 -0.493 0.000 0.351 23 Q HN 0.965 nan 8.270 nan 0.000 0.392 24 F N -0.293 119.678 119.950 0.034 0.000 2.817 24 F HA 0.664 5.000 4.527 -0.318 0.000 0.319 24 F C 0.075 175.904 175.800 0.048 0.000 1.136 24 F CA 0.307 58.330 58.000 0.037 0.000 1.177 24 F CB 1.784 40.805 39.000 0.035 0.000 1.088 24 F HN 0.278 nan 8.300 nan 0.000 0.520 25 A N 0.937 123.852 122.820 0.158 0.000 2.459 25 A HA 0.725 4.856 4.320 -0.316 0.000 0.296 25 A C -1.451 176.198 177.584 0.107 0.000 1.039 25 A CA -0.400 51.723 52.037 0.143 0.000 0.698 25 A CB 1.294 20.372 19.000 0.129 0.000 1.261 25 A HN 0.192 nan 8.150 nan 0.000 0.405 26 I N 2.926 123.578 120.570 0.137 0.000 2.406 26 I HA 0.509 4.490 4.170 -0.316 0.000 0.290 26 I C -1.115 175.115 176.117 0.188 0.000 0.999 26 I CA -0.877 60.488 61.300 0.108 0.000 1.124 26 I CB 1.740 39.761 38.000 0.035 0.000 1.289 26 I HN 0.375 nan 8.210 nan 0.000 0.441 27 V N 8.012 128.007 119.914 0.136 0.000 2.328 27 V HA 0.368 4.299 4.120 -0.316 0.000 0.278 27 V C -0.151 176.025 176.094 0.137 0.000 1.021 27 V CA -0.605 61.783 62.300 0.146 0.000 0.838 27 V CB 1.141 33.020 31.823 0.094 0.000 0.999 27 V HN 0.634 nan 8.190 nan 0.000 0.447 28 K N 3.462 123.981 120.400 0.197 0.000 2.203 28 K HA 0.520 4.650 4.320 -0.316 0.000 0.251 28 K C -0.395 176.281 176.600 0.127 0.000 0.944 28 K CA -0.929 55.450 56.287 0.153 0.000 0.829 28 K CB 2.375 34.985 32.500 0.184 0.000 1.125 28 K HN 0.483 nan 8.250 nan 0.000 0.430 29 K N 2.328 122.784 120.400 0.094 0.000 2.322 29 K HA 0.181 4.311 4.320 -0.316 0.000 0.283 29 K C -0.535 176.125 176.600 0.100 0.000 1.042 29 K CA -0.430 55.908 56.287 0.084 0.000 0.958 29 K CB 0.261 32.799 32.500 0.064 0.000 0.984 29 K HN 0.801 nan 8.250 nan 0.000 0.473 30 C N 1.969 121.338 119.300 0.116 0.000 3.108 30 C HA 0.778 5.049 4.460 -0.316 0.000 0.321 30 C C -1.082 174.046 174.990 0.230 0.000 1.357 30 C CA -1.232 57.883 59.018 0.161 0.000 1.562 30 C CB 1.557 29.358 27.740 0.102 0.000 2.003 30 C HN 1.028 nan 8.230 nan 0.000 0.460 31 R N 0.829 121.518 120.500 0.316 0.000 2.522 31 R HA 0.409 4.559 4.340 -0.316 0.000 0.283 31 R C -1.084 175.433 176.300 0.363 0.000 1.074 31 R CA -0.050 56.231 56.100 0.302 0.000 0.925 31 R CB 1.644 32.032 30.300 0.146 0.000 1.205 31 R HN 0.998 nan 8.270 nan 0.000 0.436 32 E N 2.957 123.367 120.200 0.350 0.000 2.344 32 E HA 0.021 4.182 4.350 -0.316 0.000 0.270 32 E C 0.252 176.836 176.600 -0.027 0.000 1.021 32 E CA 0.114 56.469 56.400 -0.073 0.000 0.887 32 E CB 1.018 30.732 29.700 0.024 0.000 0.997 32 E HN 0.488 nan 8.360 nan 0.000 0.429 33 K N 1.693 122.035 120.400 -0.095 0.000 2.097 33 K HA -0.124 4.006 4.320 -0.316 0.000 0.205 33 K C 2.079 178.672 176.600 -0.012 0.000 1.050 33 K CA 1.440 57.705 56.287 -0.037 0.000 0.938 33 K CB 0.036 32.497 32.500 -0.065 0.000 0.718 33 K HN 0.529 nan 8.250 nan 0.000 0.442 34 S N 0.637 116.337 115.700 -0.000 0.000 2.357 34 S HA -0.132 4.149 4.470 -0.316 0.000 0.221 34 S C 2.219 176.844 174.600 0.041 0.000 1.031 34 S CA 1.617 59.835 58.200 0.031 0.000 0.982 34 S CB -0.701 62.540 63.200 0.069 0.000 0.853 34 S HN 0.382 nan 8.310 nan 0.000 0.458 35 T N -2.837 111.753 114.554 0.059 0.000 3.044 35 T HA 0.483 4.644 4.350 -0.316 0.000 0.255 35 T C 1.789 176.517 174.700 0.046 0.000 1.073 35 T CA 0.761 62.901 62.100 0.066 0.000 1.125 35 T CB -0.473 68.460 68.868 0.109 0.000 0.908 35 T HN 1.239 nan 8.240 nan 0.000 0.480 36 G N 1.456 110.285 108.800 0.048 0.000 2.179 36 G HA2 -0.211 3.559 3.960 -0.316 0.000 0.260 36 G HA3 -0.211 3.559 3.960 -0.316 0.000 0.260 36 G C -0.044 174.864 174.900 0.013 0.000 0.977 36 G CA 0.255 45.373 45.100 0.031 0.000 0.641 36 G HN 0.632 nan 8.290 nan 0.000 0.533 37 L N 0.720 121.950 121.223 0.012 0.000 2.350 37 L HA 0.502 4.652 4.340 -0.316 0.000 0.275 37 L C 0.709 177.456 176.870 -0.206 0.000 1.099 37 L CA -0.729 54.038 54.840 -0.121 0.000 0.808 37 L CB 0.879 42.831 42.059 -0.178 0.000 1.149 37 L HN 0.192 nan 8.230 nan 0.000 0.442 38 E N 1.764 121.767 120.200 -0.327 0.000 2.313 38 E HA 0.461 4.622 4.350 -0.316 0.000 0.272 38 E C -1.503 174.776 176.600 -0.535 0.000 1.038 38 E CA -0.341 55.917 56.400 -0.235 0.000 0.863 38 E CB 1.359 30.986 29.700 -0.122 0.000 1.060 38 E HN 0.307 nan 8.360 nan 0.000 0.402 39 Y N -0.581 119.739 120.300 0.034 0.000 2.728 39 Y HA 0.564 4.923 4.550 -0.318 0.000 0.330 39 Y C -0.612 175.290 175.900 0.002 0.000 1.234 39 Y CA -1.125 56.980 58.100 0.007 0.000 1.070 39 Y CB 1.549 40.013 38.460 0.008 0.000 1.300 39 Y HN 0.550 nan 8.280 nan 0.000 0.467 40 A N 0.549 123.477 122.820 0.179 0.000 2.331 40 A HA 0.845 4.975 4.320 -0.316 0.000 0.320 40 A C -1.227 176.369 177.584 0.020 0.000 1.138 40 A CA -0.470 51.621 52.037 0.089 0.000 0.790 40 A CB 0.497 19.545 19.000 0.080 0.000 1.206 40 A HN 0.876 nan 8.150 nan 0.000 0.470 41 A N 2.583 125.395 122.820 -0.014 0.000 2.273 41 A HA 0.571 4.702 4.320 -0.316 0.000 0.320 41 A C -0.022 177.498 177.584 -0.108 0.000 1.358 41 A CA -0.514 51.423 52.037 -0.167 0.000 0.910 41 A CB 0.140 18.992 19.000 -0.246 0.000 1.159 41 A HN 0.740 nan 8.150 nan 0.000 0.526 42 K N 3.392 123.697 120.400 -0.158 0.000 2.263 42 K HA 0.401 4.532 4.320 -0.316 0.000 0.282 42 K C -1.503 175.021 176.600 -0.127 0.000 1.089 42 K CA -0.243 56.017 56.287 -0.044 0.000 0.907 42 K CB 0.061 32.550 32.500 -0.018 0.000 1.148 42 K HN 0.509 nan 8.250 nan 0.000 0.470 43 F N 5.837 125.778 119.950 -0.015 0.000 2.404 43 F HA 0.273 4.610 4.527 -0.317 0.000 0.359 43 F C 0.351 176.160 175.800 0.015 0.000 1.134 43 F CA -0.456 57.539 58.000 -0.009 0.000 1.160 43 F CB 0.426 39.425 39.000 -0.002 0.000 1.186 43 F HN 0.266 nan 8.300 nan 0.000 0.526 44 I N 3.886 124.528 120.570 0.120 0.000 2.315 44 I HA 0.204 4.184 4.170 -0.316 0.000 0.291 44 I C 0.047 176.234 176.117 0.116 0.000 1.006 44 I CA -1.079 60.287 61.300 0.110 0.000 1.265 44 I CB 1.298 39.325 38.000 0.045 0.000 1.387 44 I HN 0.347 nan 8.210 nan 0.000 0.475 45 K N 7.203 127.688 120.400 0.143 0.000 2.349 45 K HA 0.199 4.330 4.320 -0.316 0.000 0.288 45 K C -0.418 176.213 176.600 0.051 0.000 1.058 45 K CA -0.091 56.266 56.287 0.116 0.000 0.953 45 K CB 0.504 33.097 32.500 0.156 0.000 0.997 45 K HN 0.368 nan 8.250 nan 0.000 0.477 46 K N 3.534 123.956 120.400 0.037 0.000 2.126 46 K HA 0.228 4.359 4.320 -0.316 0.000 0.257 46 K C 0.069 176.656 176.600 -0.022 0.000 1.007 46 K CA -0.594 55.695 56.287 0.004 0.000 0.928 46 K CB 0.779 33.295 32.500 0.026 0.000 1.013 46 K HN 0.492 nan 8.250 nan 0.000 0.473 47 R N 1.423 121.892 120.500 -0.051 0.000 2.641 47 R HA -0.009 4.142 4.340 -0.316 0.000 0.269 47 R C 1.400 177.687 176.300 -0.021 0.000 1.074 47 R CA -0.237 55.827 56.100 -0.060 0.000 1.133 47 R CB 0.533 30.787 30.300 -0.078 0.000 1.029 47 R HN 0.597 nan 8.270 nan 0.000 0.488 48 Q N 0.403 120.194 119.800 -0.015 0.000 2.049 48 Q HA -0.045 4.105 4.340 -0.316 0.000 0.198 48 Q C 0.667 176.665 176.000 -0.003 0.000 0.971 48 Q CA 1.641 57.443 55.803 -0.001 0.000 0.833 48 Q CB 0.297 29.037 28.738 0.004 0.000 0.896 48 Q HN 0.551 nan 8.270 nan 0.000 0.434 49 S N -1.466 114.228 115.700 -0.010 0.000 4.406 49 S HA 0.191 4.472 4.470 -0.316 0.000 0.160 49 S C 1.316 175.907 174.600 -0.015 0.000 0.981 49 S CA 0.187 58.382 58.200 -0.008 0.000 1.170 49 S CB 0.620 63.818 63.200 -0.004 0.000 1.909 49 S HN 0.343 nan 8.310 nan 0.000 0.836 50 R N 0.221 120.711 120.500 -0.016 0.000 3.001 50 R HA 0.521 4.672 4.340 -0.316 0.000 0.160 50 R C 1.995 178.282 176.300 -0.021 0.000 0.830 50 R CA 0.727 56.816 56.100 -0.019 0.000 1.363 50 R CB -0.492 29.800 30.300 -0.012 0.000 1.669 50 R HN 0.291 nan 8.270 nan 0.000 0.553 51 A N 2.084 124.896 122.820 -0.013 0.000 1.898 51 A HA 0.117 4.247 4.320 -0.316 0.000 0.216 51 A C 0.888 178.466 177.584 -0.011 0.000 1.181 51 A CA 0.969 53.000 52.037 -0.010 0.000 0.620 51 A CB -0.543 18.454 19.000 -0.005 0.000 0.819 51 A HN 0.382 nan 8.150 nan 0.000 0.442 52 S N 0.630 116.323 115.700 -0.011 0.000 4.448 52 S HA -0.164 4.116 4.470 -0.316 0.000 0.534 52 S C 1.397 175.988 174.600 -0.015 0.000 1.024 52 S CA 0.764 58.957 58.200 -0.011 0.000 0.994 52 S CB -0.145 63.042 63.200 -0.022 0.000 0.900 52 S HN 0.738 nan 8.310 nan 0.000 0.467 53 R N 3.682 124.193 120.500 0.018 0.000 2.115 53 R HA 0.010 4.161 4.340 -0.316 0.000 0.230 53 R C 0.501 176.857 176.300 0.094 0.000 1.111 53 R CA 0.669 56.802 56.100 0.055 0.000 0.976 53 R CB 0.031 30.376 30.300 0.075 0.000 0.870 53 R HN 0.424 nan 8.270 nan 0.000 0.445 54 R N 1.134 121.681 120.500 0.079 0.000 2.410 54 R HA 0.378 4.529 4.340 -0.316 0.000 0.288 54 R C -0.198 176.025 176.300 -0.127 0.000 1.051 54 R CA 0.630 56.803 56.100 0.122 0.000 1.021 54 R CB 1.525 31.908 30.300 0.138 0.000 1.032 54 R HN 0.497 nan 8.270 nan 0.000 0.481 55 G N 0.455 109.027 108.800 -0.381 0.000 2.619 55 G HA2 -0.164 3.606 3.960 -0.316 0.000 0.686 55 G HA3 -0.164 3.606 3.960 -0.316 0.000 0.686 55 G C -1.150 173.370 174.900 -0.634 0.000 1.256 55 G CA -1.044 43.821 45.100 -0.391 0.000 0.826 55 G HN 0.433 nan 8.290 nan 0.000 0.619 56 V N 1.088 120.797 119.914 -0.342 0.000 2.612 56 V HA 0.741 4.672 4.120 -0.316 0.000 0.301 56 V C 1.285 177.308 176.094 -0.118 0.000 1.046 56 V CA 0.146 62.307 62.300 -0.232 0.000 0.946 56 V CB 1.591 33.354 31.823 -0.100 0.000 1.003 56 V HN 1.742 nan 8.190 nan 0.000 0.459 57 S N 3.975 119.625 115.700 -0.084 0.000 2.600 57 S HA 0.217 4.498 4.470 -0.316 0.000 0.265 57 S C 1.112 175.711 174.600 -0.002 0.000 1.325 57 S CA 0.034 58.212 58.200 -0.038 0.000 1.002 57 S CB 0.827 64.013 63.200 -0.024 0.000 0.921 57 S HN 0.730 nan 8.310 nan 0.000 0.554 58 R N 0.831 121.338 120.500 0.013 0.000 2.083 58 R HA -0.165 3.986 4.340 -0.316 0.000 0.237 58 R C 2.323 178.650 176.300 0.044 0.000 1.137 58 R CA 2.034 58.157 56.100 0.039 0.000 0.951 58 R CB -0.704 29.614 30.300 0.030 0.000 0.851 58 R HN 0.943 nan 8.270 nan 0.000 0.434 59 E N 0.403 120.621 120.200 0.030 0.000 2.049 59 E HA -0.269 3.891 4.350 -0.316 0.000 0.198 59 E C 1.693 178.320 176.600 0.045 0.000 1.007 59 E CA 2.013 58.433 56.400 0.035 0.000 0.809 59 E CB -0.069 29.653 29.700 0.036 0.000 0.749 59 E HN 0.521 nan 8.360 nan 0.000 0.450 60 E N -0.047 120.178 120.200 0.042 0.000 2.204 60 E HA -0.163 3.998 4.350 -0.316 0.000 0.195 60 E C 2.176 178.802 176.600 0.044 0.000 0.990 60 E CA 0.986 57.413 56.400 0.045 0.000 0.821 60 E CB -0.040 29.678 29.700 0.032 0.000 0.750 60 E HN 0.448 nan 8.360 nan 0.000 0.477 61 I N 0.959 121.558 120.570 0.048 0.000 2.277 61 I HA -0.205 3.776 4.170 -0.316 0.000 0.243 61 I C 2.198 178.373 176.117 0.095 0.000 1.094 61 I CA 1.003 62.337 61.300 0.056 0.000 1.393 61 I CB -0.147 37.889 38.000 0.061 0.000 1.078 61 I HN 0.049 nan 8.210 nan 0.000 0.417 62 E N 0.560 120.834 120.200 0.122 0.000 2.153 62 E HA -0.247 3.914 4.350 -0.316 0.000 0.194 62 E C 2.250 178.891 176.600 0.068 0.000 0.988 62 E CA 0.765 57.246 56.400 0.134 0.000 0.811 62 E CB -0.107 29.635 29.700 0.071 0.000 0.746 62 E HN 0.339 nan 8.360 nan 0.000 0.466 63 R N 1.378 121.902 120.500 0.040 0.000 2.070 63 R HA -0.205 3.946 4.340 -0.316 0.000 0.233 63 R C 2.214 178.519 176.300 0.009 0.000 1.137 63 R CA 1.809 57.914 56.100 0.009 0.000 0.945 63 R CB -0.144 30.166 30.300 0.017 0.000 0.845 63 R HN 0.139 nan 8.270 nan 0.000 0.430 64 E N -0.195 120.022 120.200 0.030 0.000 2.058 64 E HA -0.171 3.990 4.350 -0.316 0.000 0.194 64 E C 1.935 178.535 176.600 -0.001 0.000 0.997 64 E CA 1.698 58.116 56.400 0.029 0.000 0.801 64 E CB 0.076 29.801 29.700 0.042 0.000 0.746 64 E HN 0.231 nan 8.360 nan 0.000 0.450 65 V N 0.531 120.455 119.914 0.017 0.000 2.295 65 V HA -0.260 3.670 4.120 -0.316 0.000 0.246 65 V C 2.513 178.610 176.094 0.005 0.000 1.049 65 V CA 1.850 64.159 62.300 0.015 0.000 1.024 65 V CB -0.660 31.224 31.823 0.101 0.000 0.648 65 V HN 0.360 nan 8.190 nan 0.000 0.447 66 S N -0.202 115.506 115.700 0.013 0.000 2.365 66 S HA -0.229 4.051 4.470 -0.316 0.000 0.225 66 S C 1.925 176.493 174.600 -0.053 0.000 1.039 66 S CA 2.191 60.379 58.200 -0.019 0.000 1.033 66 S CB -0.403 62.780 63.200 -0.029 0.000 0.887 66 S HN 0.516 nan 8.310 nan 0.000 0.447 67 I N 0.826 121.355 120.570 -0.068 0.000 2.202 67 I HA -0.135 3.846 4.170 -0.316 0.000 0.242 67 I C 2.335 178.345 176.117 -0.179 0.000 1.091 67 I CA 1.059 62.294 61.300 -0.108 0.000 1.368 67 I CB -0.364 37.586 38.000 -0.083 0.000 1.058 67 I HN 0.301 nan 8.210 nan 0.000 0.410 68 L N 0.241 121.345 121.223 -0.198 0.000 2.127 68 L HA -0.206 3.945 4.340 -0.316 0.000 0.211 68 L C 2.655 179.442 176.870 -0.138 0.000 1.089 68 L CA 1.353 56.046 54.840 -0.245 0.000 0.757 68 L CB -0.476 41.480 42.059 -0.172 0.000 0.899 68 L HN 0.170 nan 8.230 nan 0.000 0.434 69 R N -0.613 119.837 120.500 -0.083 0.000 2.189 69 R HA -0.129 4.021 4.340 -0.316 0.000 0.223 69 R C 2.176 178.456 176.300 -0.034 0.000 1.092 69 R CA 0.864 56.935 56.100 -0.047 0.000 0.989 69 R CB -0.060 30.222 30.300 -0.029 0.000 0.876 69 R HN 0.519 nan 8.270 nan 0.000 0.457 70 Q N 0.135 119.908 119.800 -0.045 0.000 2.269 70 Q HA -0.000 4.151 4.340 -0.316 0.000 0.201 70 Q C 0.444 176.471 176.000 0.045 0.000 0.946 70 Q CA 0.602 56.395 55.803 -0.017 0.000 0.877 70 Q CB 0.492 29.203 28.738 -0.045 0.000 0.963 70 Q HN 0.155 nan 8.270 nan 0.000 0.472 71 V N -0.412 119.522 119.914 0.033 0.000 2.348 71 V HA 0.409 4.340 4.120 -0.316 0.000 0.270 71 V C -0.398 175.756 176.094 0.100 0.000 1.037 71 V CA -0.410 61.989 62.300 0.166 0.000 0.872 71 V CB 0.707 32.559 31.823 0.049 0.000 1.002 71 V HN 0.091 nan 8.190 nan 0.000 0.464 72 L N 6.198 127.509 121.223 0.147 0.000 2.366 72 L HA 0.623 4.774 4.340 -0.316 0.000 0.266 72 L C -0.567 176.169 176.870 -0.224 0.000 1.010 72 L CA -0.112 54.727 54.840 -0.002 0.000 0.879 72 L CB 0.597 42.682 42.059 0.045 0.000 1.228 72 L HN 0.848 nan 8.230 nan 0.000 0.439 73 H N 2.070 120.879 119.070 -0.435 0.000 3.012 73 H HA 0.233 4.603 4.556 -0.311 0.000 0.367 73 H C 0.187 175.323 175.328 -0.320 0.000 1.211 73 H CA -0.483 55.198 56.048 -0.610 0.000 1.139 73 H CB 1.936 31.003 29.762 -1.158 0.000 1.838 73 H HN 0.669 nan 8.280 nan 0.000 0.550 74 H N 2.138 120.924 119.070 -0.473 0.000 2.524 74 H HA 0.014 4.384 4.556 -0.310 0.000 0.282 74 H C -0.101 175.231 175.328 0.008 0.000 1.016 74 H CA 0.777 56.699 56.048 -0.210 0.000 1.270 74 H CB 0.130 29.726 29.762 -0.277 0.000 1.394 74 H HN 0.415 nan 8.280 nan 0.000 0.568 75 N N 0.437 119.160 118.700 0.037 0.000 2.214 75 N HA 0.203 4.753 4.740 -0.316 0.000 0.214 75 N C -0.965 174.604 175.510 0.099 0.000 1.132 75 N CA -0.167 52.950 53.050 0.111 0.000 0.856 75 N CB 1.339 39.880 38.487 0.089 0.000 1.020 75 N HN -0.024 nan 8.380 nan 0.000 0.509 76 V N 1.088 121.062 119.914 0.101 0.000 2.709 76 V HA 0.321 4.252 4.120 -0.316 0.000 0.308 76 V C 0.013 176.187 176.094 0.133 0.000 1.062 76 V CA -1.113 61.280 62.300 0.155 0.000 0.901 76 V CB 2.593 34.501 31.823 0.143 0.000 1.003 76 V HN 0.113 nan 8.190 nan 0.000 0.425 77 I N 3.760 124.451 120.570 0.201 0.000 2.752 77 I HA 0.246 4.227 4.170 -0.316 0.000 0.287 77 I C 0.537 176.702 176.117 0.080 0.000 1.188 77 I CA 0.583 61.972 61.300 0.149 0.000 1.427 77 I CB 1.208 39.327 38.000 0.197 0.000 1.365 77 I HN 0.951 nan 8.210 nan 0.000 0.585 78 T N 5.866 120.460 114.554 0.068 0.000 2.829 78 T HA 0.450 4.610 4.350 -0.316 0.000 0.280 78 T C -0.495 174.244 174.700 0.064 0.000 0.999 78 T CA -0.878 61.249 62.100 0.045 0.000 0.983 78 T CB 1.713 70.613 68.868 0.053 0.000 0.968 78 T HN 0.435 nan 8.240 nan 0.000 0.446 79 L N 2.369 123.609 121.223 0.029 0.000 2.371 79 L HA 0.434 4.585 4.340 -0.316 0.000 0.272 79 L C 0.933 177.843 176.870 0.066 0.000 1.124 79 L CA 0.114 54.967 54.840 0.023 0.000 0.816 79 L CB 0.931 42.971 42.059 -0.032 0.000 1.129 79 L HN 0.967 nan 8.230 nan 0.000 0.448 80 H N 1.662 120.687 119.070 -0.075 0.000 2.430 80 H HA 0.368 4.734 4.556 -0.317 0.000 0.297 80 H C -0.509 174.743 175.328 -0.127 0.000 1.016 80 H CA 0.670 56.644 56.048 -0.123 0.000 1.294 80 H CB 0.625 30.180 29.762 -0.345 0.000 1.465 80 H HN 0.681 nan 8.280 nan 0.000 0.547 81 D N -0.880 119.360 120.400 -0.267 0.000 2.653 81 D HA 0.305 4.755 4.640 -0.316 0.000 0.258 81 D C -1.637 174.548 176.300 -0.192 0.000 1.252 81 D CA -0.409 53.414 54.000 -0.295 0.000 0.777 81 D CB 2.155 42.747 40.800 -0.346 0.000 1.339 81 D HN -0.007 nan 8.370 nan 0.000 0.422 82 V N 2.443 122.205 119.914 -0.254 0.000 2.531 82 V HA 0.505 4.435 4.120 -0.316 0.000 0.301 82 V C -0.856 175.019 176.094 -0.364 0.000 1.034 82 V CA -0.632 61.484 62.300 -0.306 0.000 0.865 82 V CB 1.193 32.745 31.823 -0.452 0.000 0.995 82 V HN 0.454 nan 8.190 nan 0.000 0.424 83 Y N 1.779 121.909 120.300 -0.285 0.000 2.602 83 Y HA 0.764 5.124 4.550 -0.317 0.000 0.330 83 Y C 0.281 176.084 175.900 -0.162 0.000 1.114 83 Y CA -0.957 57.043 58.100 -0.166 0.000 1.182 83 Y CB 1.767 40.146 38.460 -0.135 0.000 1.305 83 Y HN 0.663 nan 8.280 nan 0.000 0.502 84 E N 1.109 121.386 120.200 0.129 0.000 2.354 84 E HA 0.280 4.440 4.350 -0.316 0.000 0.283 84 E C -1.833 174.845 176.600 0.129 0.000 0.938 84 E CA -0.687 55.774 56.400 0.101 0.000 0.777 84 E CB 1.353 31.146 29.700 0.156 0.000 1.222 84 E HN 0.802 nan 8.360 nan 0.000 0.423 85 N N 1.634 120.403 118.700 0.114 0.000 3.100 85 N HA 0.320 4.871 4.740 -0.316 0.000 0.344 85 N C 0.889 176.454 175.510 0.091 0.000 1.413 85 N CA -0.612 52.504 53.050 0.109 0.000 0.752 85 N CB 0.251 38.809 38.487 0.119 0.000 1.519 85 N HN 0.451 nan 8.380 nan 0.000 0.620 86 R N -0.984 119.563 120.500 0.079 0.000 2.148 86 R HA -0.065 4.085 4.340 -0.316 0.000 0.227 86 R C 0.866 177.203 176.300 0.063 0.000 1.103 86 R CA 2.306 58.444 56.100 0.065 0.000 0.983 86 R CB -1.714 28.619 30.300 0.054 0.000 0.874 86 R HN 0.831 nan 8.270 nan 0.000 0.451 87 T N -2.972 111.626 114.554 0.073 0.000 3.056 87 T HA 0.168 4.328 4.350 -0.316 0.000 0.241 87 T C 0.273 175.024 174.700 0.085 0.000 1.006 87 T CA -0.123 62.020 62.100 0.071 0.000 1.115 87 T CB 0.353 69.264 68.868 0.070 0.000 0.939 87 T HN 0.063 nan 8.240 nan 0.000 0.462 88 D N 0.797 121.262 120.400 0.108 0.000 2.433 88 D HA 0.579 5.030 4.640 -0.316 0.000 0.236 88 D C -1.259 175.083 176.300 0.069 0.000 1.026 88 D CA -0.461 53.611 54.000 0.121 0.000 0.884 88 D CB 2.959 43.900 40.800 0.235 0.000 1.384 88 D HN 0.043 nan 8.370 nan 0.000 0.477 89 V N 1.825 121.747 119.914 0.014 0.000 2.347 89 V HA 0.226 4.156 4.120 -0.316 0.000 0.280 89 V C -0.019 175.971 176.094 -0.174 0.000 1.021 89 V CA -0.685 61.559 62.300 -0.093 0.000 0.847 89 V CB 1.592 33.338 31.823 -0.129 0.000 0.990 89 V HN 0.271 nan 8.190 nan 0.000 0.444 90 V N 6.833 126.599 119.914 -0.247 0.000 2.350 90 V HA 0.391 4.322 4.120 -0.316 0.000 0.276 90 V C -0.208 175.673 176.094 -0.354 0.000 1.028 90 V CA -0.606 61.443 62.300 -0.418 0.000 0.860 90 V CB 1.344 32.773 31.823 -0.656 0.000 0.990 90 V HN 0.551 nan 8.190 nan 0.000 0.453 91 L N 6.402 127.434 121.223 -0.320 0.000 2.260 91 L HA 0.414 4.564 4.340 -0.316 0.000 0.289 91 L C 0.011 176.743 176.870 -0.230 0.000 1.057 91 L CA 0.044 54.739 54.840 -0.242 0.000 0.811 91 L CB 1.033 42.993 42.059 -0.165 0.000 1.184 91 L HN 0.402 nan 8.230 nan 0.000 0.429 92 I N 5.909 126.355 120.570 -0.207 0.000 2.291 92 I HA 0.275 4.256 4.170 -0.316 0.000 0.292 92 I C 0.091 176.164 176.117 -0.074 0.000 1.064 92 I CA -0.089 61.087 61.300 -0.205 0.000 1.269 92 I CB 0.125 37.961 38.000 -0.273 0.000 1.418 92 I HN 0.434 nan 8.210 nan 0.000 0.485 93 L N 4.378 125.604 121.223 0.005 0.000 2.313 93 L HA 0.446 4.597 4.340 -0.316 0.000 0.268 93 L C 0.778 177.775 176.870 0.212 0.000 1.010 93 L CA -0.933 53.961 54.840 0.089 0.000 0.814 93 L CB 1.319 43.418 42.059 0.066 0.000 1.304 93 L HN 0.501 nan 8.230 nan 0.000 0.441 94 E N 1.237 121.564 120.200 0.210 0.000 2.568 94 E HA -0.064 4.097 4.350 -0.316 0.000 0.262 94 E C -0.913 175.761 176.600 0.123 0.000 0.961 94 E CA -0.398 56.116 56.400 0.191 0.000 0.945 94 E CB 0.713 30.485 29.700 0.119 0.000 0.924 94 E HN 0.333 nan 8.360 nan 0.000 0.467 95 L N 6.216 127.475 121.223 0.061 0.000 2.325 95 L HA 0.181 4.332 4.340 -0.316 0.000 0.284 95 L C -1.129 175.754 176.870 0.022 0.000 1.089 95 L CA -0.218 54.642 54.840 0.032 0.000 0.836 95 L CB 1.033 43.081 42.059 -0.018 0.000 1.184 95 L HN 0.316 nan 8.230 nan 0.000 0.444 96 V N 4.790 124.728 119.914 0.040 0.000 2.294 96 V HA 0.308 4.238 4.120 -0.316 0.000 0.272 96 V C 0.723 176.836 176.094 0.032 0.000 1.027 96 V CA 0.163 62.484 62.300 0.037 0.000 0.823 96 V CB 0.763 32.616 31.823 0.051 0.000 1.030 96 V HN 0.918 nan 8.190 nan 0.000 0.457 97 S N 1.699 117.413 115.700 0.022 0.000 2.601 97 S HA 0.167 4.448 4.470 -0.316 0.000 0.244 97 S C 1.406 176.021 174.600 0.024 0.000 1.001 97 S CA 0.257 58.471 58.200 0.024 0.000 0.984 97 S CB 0.761 63.971 63.200 0.017 0.000 0.842 97 S HN 0.761 nan 8.310 nan 0.000 0.474 98 G N 0.870 109.681 108.800 0.018 0.000 3.042 98 G HA2 0.515 4.285 3.960 -0.316 0.000 0.212 98 G HA3 0.515 4.285 3.960 -0.316 0.000 0.212 98 G C 0.915 175.832 174.900 0.029 0.000 1.166 98 G CA 0.045 45.149 45.100 0.007 0.000 0.767 98 G HN 1.068 nan 8.290 nan 0.000 0.546 99 G N 0.151 108.977 108.800 0.044 0.000 2.645 99 G HA2 -0.216 3.555 3.960 -0.316 0.000 0.239 99 G HA3 -0.216 3.555 3.960 -0.316 0.000 0.239 99 G C -0.305 174.633 174.900 0.063 0.000 1.331 99 G CA -0.362 44.777 45.100 0.065 0.000 0.890 99 G HN 0.475 nan 8.290 nan 0.000 0.572 100 E N -0.263 119.992 120.200 0.093 0.000 2.343 100 E HA 0.383 4.543 4.350 -0.316 0.000 0.269 100 E C 1.459 178.128 176.600 0.115 0.000 1.047 100 E CA -0.442 56.010 56.400 0.086 0.000 0.874 100 E CB 1.468 31.241 29.700 0.122 0.000 1.033 100 E HN 0.548 nan 8.360 nan 0.000 0.409 101 L N 2.920 124.189 121.223 0.078 0.000 2.013 101 L HA -0.222 3.929 4.340 -0.316 0.000 0.212 101 L C 1.571 178.592 176.870 0.252 0.000 1.073 101 L CA 1.905 56.806 54.840 0.102 0.000 0.753 101 L CB -0.404 41.710 42.059 0.092 0.000 0.890 101 L HN 0.586 nan 8.230 nan 0.000 0.432 102 F N 0.284 120.225 119.950 -0.015 0.000 2.171 102 F HA -0.155 4.208 4.527 -0.273 0.000 0.300 102 F C 2.324 178.017 175.800 -0.179 0.000 1.090 102 F CA 1.338 59.284 58.000 -0.089 0.000 1.293 102 F CB -1.272 37.583 39.000 -0.242 0.000 1.013 102 F HN 0.239 nan 8.300 nan 0.000 0.486 103 D N -0.647 119.867 120.400 0.192 0.000 2.123 103 D HA -0.231 4.219 4.640 -0.316 0.000 0.196 103 D C 2.102 178.497 176.300 0.160 0.000 0.992 103 D CA 1.210 55.345 54.000 0.226 0.000 0.833 103 D CB -0.404 40.566 40.800 0.282 0.000 0.954 103 D HN 0.242 nan 8.370 nan 0.000 0.455 104 F N 0.642 120.598 119.950 0.011 0.000 2.146 104 F HA -0.056 4.279 4.527 -0.319 0.000 0.298 104 F C 1.762 177.506 175.800 -0.094 0.000 1.096 104 F CA 0.999 58.972 58.000 -0.044 0.000 1.275 104 F CB -0.041 38.905 39.000 -0.090 0.000 1.008 104 F HN -0.086 nan 8.300 nan 0.000 0.480 105 L N 0.250 121.362 121.223 -0.186 0.000 2.131 105 L HA -0.186 3.965 4.340 -0.316 0.000 0.210 105 L C 2.654 179.362 176.870 -0.270 0.000 1.092 105 L CA 1.056 55.669 54.840 -0.378 0.000 0.759 105 L CB -1.113 40.647 42.059 -0.499 0.000 0.903 105 L HN 0.268 nan 8.230 nan 0.000 0.435 106 A N -0.835 121.963 122.820 -0.036 0.000 2.216 106 A HA -0.141 3.990 4.320 -0.316 0.000 0.214 106 A C 1.931 179.501 177.584 -0.023 0.000 1.160 106 A CA 0.966 53.054 52.037 0.085 0.000 0.725 106 A CB -0.234 18.829 19.000 0.105 0.000 0.784 106 A HN 0.538 nan 8.150 nan 0.000 0.472 107 Q N -0.623 119.092 119.800 -0.143 0.000 2.217 107 Q HA 0.136 4.287 4.340 -0.316 0.000 0.217 107 Q C -0.226 175.651 176.000 -0.204 0.000 0.844 107 Q CA -0.092 55.624 55.803 -0.145 0.000 0.957 107 Q CB 0.532 29.187 28.738 -0.138 0.000 1.127 107 Q HN 0.481 nan 8.270 nan 0.000 0.503 108 K N 1.446 121.682 120.400 -0.274 0.000 2.237 108 K HA 0.001 4.132 4.320 -0.316 0.000 0.270 108 K C 0.991 177.502 176.600 -0.150 0.000 1.015 108 K CA -0.033 56.103 56.287 -0.252 0.000 0.949 108 K CB 0.721 33.042 32.500 -0.297 0.000 0.976 108 K HN 0.190 nan 8.250 nan 0.000 0.472 109 E N 0.518 120.648 120.200 -0.116 0.000 2.152 109 E HA -0.091 4.069 4.350 -0.316 0.000 0.192 109 E C 0.182 176.731 176.600 -0.085 0.000 0.983 109 E CA 0.532 56.883 56.400 -0.082 0.000 0.818 109 E CB 0.201 29.864 29.700 -0.061 0.000 0.758 109 E HN 0.458 nan 8.360 nan 0.000 0.467 110 S N -0.281 115.362 115.700 -0.095 0.000 2.615 110 S HA 0.580 4.861 4.470 -0.316 0.000 0.269 110 S C -1.410 173.131 174.600 -0.099 0.000 1.161 110 S CA -1.106 57.036 58.200 -0.096 0.000 0.817 110 S CB 2.195 65.350 63.200 -0.074 0.000 1.131 110 S HN 0.188 nan 8.310 nan 0.000 0.467 111 L N 2.072 123.235 121.223 -0.100 0.000 2.676 111 L HA 0.602 4.753 4.340 -0.316 0.000 0.262 111 L C -0.166 176.668 176.870 -0.061 0.000 0.965 111 L CA 0.134 54.925 54.840 -0.081 0.000 0.920 111 L CB 1.763 43.741 42.059 -0.134 0.000 1.260 111 L HN 1.111 nan 8.230 nan 0.000 0.422 112 S N 2.033 117.712 115.700 -0.034 0.000 2.624 112 S HA 0.326 4.606 4.470 -0.316 0.000 0.263 112 S C 0.772 175.374 174.600 0.004 0.000 1.287 112 S CA -0.130 58.060 58.200 -0.018 0.000 0.990 112 S CB 0.963 64.150 63.200 -0.022 0.000 0.950 112 S HN 0.739 nan 8.310 nan 0.000 0.561 113 E N 0.194 120.423 120.200 0.048 0.000 2.204 113 E HA -0.151 4.010 4.350 -0.316 0.000 0.194 113 E C 1.863 178.422 176.600 -0.069 0.000 0.989 113 E CA 0.927 57.394 56.400 0.112 0.000 0.824 113 E CB -0.067 29.821 29.700 0.313 0.000 0.756 113 E HN 0.861 nan 8.360 nan 0.000 0.477 114 E N 1.386 121.530 120.200 -0.093 0.000 2.031 114 E HA -0.236 3.925 4.350 -0.316 0.000 0.193 114 E C 1.726 178.212 176.600 -0.191 0.000 0.994 114 E CA 1.117 57.414 56.400 -0.173 0.000 0.800 114 E CB 0.119 29.746 29.700 -0.121 0.000 0.752 114 E HN 0.243 nan 8.360 nan 0.000 0.447 115 E N 0.094 120.220 120.200 -0.122 0.000 2.118 115 E HA -0.210 3.950 4.350 -0.316 0.000 0.195 115 E C 1.999 178.564 176.600 -0.059 0.000 0.992 115 E CA 0.918 57.247 56.400 -0.118 0.000 0.804 115 E CB -0.141 29.558 29.700 -0.000 0.000 0.741 115 E HN 0.355 nan 8.360 nan 0.000 0.458 116 A N 1.126 123.950 122.820 0.008 0.000 1.877 116 A HA -0.217 3.914 4.320 -0.316 0.000 0.216 116 A C 2.478 180.026 177.584 -0.061 0.000 1.186 116 A CA 2.265 54.351 52.037 0.082 0.000 0.620 116 A CB -1.182 17.879 19.000 0.103 0.000 0.822 116 A HN 0.422 nan 8.150 nan 0.000 0.443 117 T N -3.005 111.345 114.554 -0.340 0.000 2.915 117 T HA -0.076 4.084 4.350 -0.316 0.000 0.269 117 T C 1.955 176.448 174.700 -0.346 0.000 1.071 117 T CA 1.630 63.397 62.100 -0.555 0.000 1.132 117 T CB -0.490 67.835 68.868 -0.906 0.000 0.878 117 T HN 0.262 nan 8.240 nan 0.000 0.479 118 S N 1.434 116.930 115.700 -0.340 0.000 2.353 118 S HA -0.008 4.273 4.470 -0.316 0.000 0.222 118 S C 1.527 175.939 174.600 -0.313 0.000 1.035 118 S CA 1.530 59.499 58.200 -0.385 0.000 1.025 118 S CB -0.667 62.181 63.200 -0.588 0.000 0.902 118 S HN 0.630 nan 8.310 nan 0.000 0.440 119 F N 1.193 121.103 119.950 -0.068 0.000 2.146 119 F HA 0.007 4.340 4.527 -0.324 0.000 0.298 119 F C 2.141 177.939 175.800 -0.003 0.000 1.096 119 F CA 0.700 58.688 58.000 -0.019 0.000 1.275 119 F CB -0.465 38.543 39.000 0.013 0.000 1.008 119 F HN 0.142 nan 8.300 nan 0.000 0.480 120 I N 0.218 120.872 120.570 0.139 0.000 2.286 120 I HA -0.292 3.688 4.170 -0.316 0.000 0.248 120 I C 2.446 178.587 176.117 0.040 0.000 1.115 120 I CA 1.376 62.733 61.300 0.096 0.000 1.392 120 I CB -0.415 37.612 38.000 0.046 0.000 1.065 120 I HN 0.086 nan 8.210 nan 0.000 0.418 121 K N 0.841 121.217 120.400 -0.041 0.000 2.148 121 K HA -0.197 3.934 4.320 -0.316 0.000 0.204 121 K C 2.118 178.733 176.600 0.026 0.000 1.050 121 K CA 1.235 57.503 56.287 -0.031 0.000 0.942 121 K CB 0.048 32.494 32.500 -0.090 0.000 0.724 121 K HN 0.351 nan 8.250 nan 0.000 0.446 122 Q N 0.290 120.117 119.800 0.046 0.000 2.084 122 Q HA -0.141 4.010 4.340 -0.316 0.000 0.202 122 Q C 2.146 178.193 176.000 0.078 0.000 0.978 122 Q CA 1.639 57.499 55.803 0.095 0.000 0.844 122 Q CB -0.098 28.716 28.738 0.128 0.000 0.898 122 Q HN 0.398 nan 8.270 nan 0.000 0.426 123 I N 0.691 121.305 120.570 0.073 0.000 2.226 123 I HA -0.293 3.688 4.170 -0.316 0.000 0.245 123 I C 2.181 178.301 176.117 0.006 0.000 1.100 123 I CA 1.038 62.360 61.300 0.037 0.000 1.374 123 I CB -0.237 37.797 38.000 0.058 0.000 1.057 123 I HN 0.201 nan 8.210 nan 0.000 0.413 124 L N 0.117 121.360 121.223 0.033 0.000 2.056 124 L HA -0.223 3.927 4.340 -0.316 0.000 0.207 124 L C 2.205 179.066 176.870 -0.016 0.000 1.078 124 L CA 1.211 56.063 54.840 0.020 0.000 0.749 124 L CB -0.750 41.352 42.059 0.071 0.000 0.901 124 L HN 0.243 nan 8.230 nan 0.000 0.433 125 D N 0.336 120.743 120.400 0.012 0.000 2.104 125 D HA -0.161 4.290 4.640 -0.316 0.000 0.194 125 D C 2.112 178.317 176.300 -0.159 0.000 0.994 125 D CA 1.651 55.657 54.000 0.010 0.000 0.830 125 D CB -0.465 40.411 40.800 0.127 0.000 0.959 125 D HN 0.342 nan 8.370 nan 0.000 0.452 126 G N 0.606 109.300 108.800 -0.178 0.000 2.446 126 G HA2 -0.223 3.548 3.960 -0.316 0.000 0.217 126 G HA3 -0.223 3.548 3.960 -0.316 0.000 0.217 126 G C 1.854 176.651 174.900 -0.171 0.000 1.168 126 G CA 0.978 45.905 45.100 -0.289 0.000 0.771 126 G HN 0.266 nan 8.290 nan 0.000 0.551 127 V N 1.026 120.857 119.914 -0.138 0.000 2.515 127 V HA -0.182 3.749 4.120 -0.316 0.000 0.250 127 V C 2.440 178.384 176.094 -0.250 0.000 1.058 127 V CA 1.947 64.130 62.300 -0.195 0.000 1.064 127 V CB -0.669 30.980 31.823 -0.289 0.000 0.675 127 V HN 0.527 nan 8.190 nan 0.000 0.461 128 N N -0.517 118.085 118.700 -0.164 0.000 2.120 128 N HA -0.264 4.286 4.740 -0.316 0.000 0.188 128 N C 1.913 177.428 175.510 0.008 0.000 1.024 128 N CA 1.694 54.702 53.050 -0.071 0.000 0.852 128 N CB -0.294 38.185 38.487 -0.014 0.000 1.003 128 N HN 0.582 nan 8.380 nan 0.000 0.424 129 Y N 1.008 121.202 120.300 -0.176 0.000 2.145 129 Y HA -0.149 4.207 4.550 -0.324 0.000 0.286 129 Y C 1.825 177.700 175.900 -0.042 0.000 1.145 129 Y CA 1.533 59.544 58.100 -0.148 0.000 1.148 129 Y CB -0.310 37.907 38.460 -0.404 0.000 0.981 129 Y HN 0.092 nan 8.280 nan 0.000 0.507 130 L N -0.701 120.588 121.223 0.110 0.000 2.012 130 L HA -0.306 3.845 4.340 -0.316 0.000 0.210 130 L C 2.522 179.463 176.870 0.119 0.000 1.073 130 L CA 1.946 56.862 54.840 0.127 0.000 0.748 130 L CB -0.948 41.279 42.059 0.279 0.000 0.891 130 L HN 0.405 nan 8.230 nan 0.000 0.431 131 H N -0.977 118.070 119.070 -0.039 0.000 2.389 131 H HA -0.124 4.243 4.556 -0.315 0.000 0.299 131 H C 2.303 177.592 175.328 -0.065 0.000 1.081 131 H CA 1.390 57.411 56.048 -0.045 0.000 1.345 131 H CB 0.113 29.863 29.762 -0.020 0.000 1.393 131 H HN 0.329 nan 8.280 nan 0.000 0.520 132 T N 0.944 115.526 114.554 0.046 0.000 2.759 132 T HA -0.130 4.031 4.350 -0.316 0.000 0.269 132 T C 1.650 176.296 174.700 -0.089 0.000 1.042 132 T CA 1.262 63.344 62.100 -0.030 0.000 1.140 132 T CB -0.105 68.730 68.868 -0.056 0.000 0.864 132 T HN 0.282 nan 8.240 nan 0.000 0.455 133 K N 0.502 120.813 120.400 -0.149 0.000 2.522 133 K HA 0.173 4.304 4.320 -0.316 0.000 0.194 133 K C 0.306 176.842 176.600 -0.106 0.000 1.026 133 K CA 0.002 56.193 56.287 -0.159 0.000 1.119 133 K CB 0.125 32.476 32.500 -0.249 0.000 0.856 133 K HN 0.188 nan 8.250 nan 0.000 0.513 134 K N 0.706 121.054 120.400 -0.086 0.000 3.096 134 K HA -0.185 3.946 4.320 -0.316 0.000 0.266 134 K C -0.913 175.620 176.600 -0.113 0.000 1.043 134 K CA 0.482 56.707 56.287 -0.104 0.000 0.758 134 K CB -1.338 31.110 32.500 -0.086 0.000 1.260 134 K HN 0.242 nan 8.250 nan 0.000 0.481 135 I N 1.030 121.549 120.570 -0.086 0.000 2.354 135 I HA 0.301 4.282 4.170 -0.316 0.000 0.286 135 I C 0.481 176.562 176.117 -0.059 0.000 1.007 135 I CA -0.610 60.663 61.300 -0.046 0.000 1.167 135 I CB 1.570 39.590 38.000 0.033 0.000 1.320 135 I HN 0.163 nan 8.210 nan 0.000 0.458 136 A N 5.250 127.953 122.820 -0.194 0.000 2.363 136 A HA 0.217 4.347 4.320 -0.316 0.000 0.270 136 A C 0.837 178.307 177.584 -0.191 0.000 1.121 136 A CA -0.208 51.593 52.037 -0.393 0.000 0.800 136 A CB 0.281 18.673 19.000 -1.015 0.000 1.052 136 A HN 0.869 nan 8.150 nan 0.000 0.493 137 H N 1.808 120.778 119.070 -0.167 0.000 2.355 137 H HA -0.065 4.435 4.556 -0.093 0.000 0.303 137 H C 0.003 175.344 175.328 0.021 0.000 1.061 137 H CA 1.937 57.938 56.048 -0.077 0.000 1.368 137 H CB -0.023 29.664 29.762 -0.125 0.000 1.412 137 H HN 0.786 nan 8.280 nan 0.000 0.523 138 F N 0.003 120.076 119.950 0.204 0.000 2.914 138 F HA -0.219 4.118 4.527 -0.317 0.000 0.304 138 F C 0.225 176.148 175.800 0.205 0.000 0.712 138 F CA 1.324 59.446 58.000 0.203 0.000 1.211 138 F CB -1.544 37.452 39.000 -0.006 0.000 1.515 138 F HN 0.312 nan 8.300 nan 0.000 0.350 139 D N 0.433 121.100 120.400 0.446 0.000 2.996 139 D HA 0.278 4.728 4.640 -0.316 0.000 0.343 139 D C -0.222 176.249 176.300 0.285 0.000 1.574 139 D CA -0.022 54.172 54.000 0.323 0.000 0.773 139 D CB 0.007 40.885 40.800 0.131 0.000 1.241 139 D HN 0.106 nan 8.370 nan 0.000 0.469 140 L N 2.059 123.399 121.223 0.196 0.000 2.433 140 L HA 0.264 4.415 4.340 -0.316 0.000 0.275 140 L C 0.423 177.195 176.870 -0.164 0.000 1.128 140 L CA 0.492 55.275 54.840 -0.094 0.000 0.875 140 L CB 0.133 42.143 42.059 -0.082 0.000 1.171 140 L HN 0.059 nan 8.230 nan 0.000 0.463 141 K N 2.323 122.521 120.400 -0.337 0.000 2.597 141 K HA 0.425 4.555 4.320 -0.316 0.000 0.282 141 K C -2.775 173.490 176.600 -0.558 0.000 0.975 141 K CA -1.591 54.261 56.287 -0.726 0.000 0.867 141 K CB 1.280 33.159 32.500 -1.036 0.000 1.465 141 K HN -0.146 nan 8.250 nan 0.000 0.417 142 P HA -0.307 nan 4.420 nan 0.000 0.216 142 P C 0.830 177.869 177.300 -0.435 0.000 1.154 142 P CA 1.837 64.498 63.100 -0.731 0.000 0.865 142 P CB 0.060 31.129 31.700 -1.052 0.000 0.789 143 E N -1.265 118.769 120.200 -0.278 0.000 2.338 143 E HA -0.141 4.019 4.350 -0.316 0.000 0.197 143 E C 1.091 177.627 176.600 -0.106 0.000 1.007 143 E CA 0.802 57.126 56.400 -0.127 0.000 0.849 143 E CB -0.783 28.879 29.700 -0.062 0.000 0.774 143 E HN 0.202 nan 8.360 nan 0.000 0.506 144 N N 0.715 119.325 118.700 -0.151 0.000 2.336 144 N HA 0.083 4.634 4.740 -0.316 0.000 0.189 144 N C -0.285 175.152 175.510 -0.122 0.000 1.113 144 N CA 0.253 53.238 53.050 -0.108 0.000 0.858 144 N CB 0.510 38.939 38.487 -0.097 0.000 0.970 144 N HN 0.221 nan 8.380 nan 0.000 0.471 145 I N 1.878 122.363 120.570 -0.142 0.000 2.313 145 I HA 0.261 4.242 4.170 -0.316 0.000 0.286 145 I C 0.334 176.424 176.117 -0.045 0.000 1.091 145 I CA -0.028 61.215 61.300 -0.096 0.000 1.216 145 I CB -0.057 37.880 38.000 -0.105 0.000 1.434 145 I HN -0.195 nan 8.210 nan 0.000 0.487 146 M N 5.724 125.318 119.600 -0.010 0.000 2.513 146 M HA 0.598 4.889 4.480 -0.316 0.000 0.291 146 M C -0.150 176.159 176.300 0.016 0.000 1.190 146 M CA -0.665 54.642 55.300 0.011 0.000 0.960 146 M CB 2.076 34.692 32.600 0.026 0.000 1.517 146 M HN 0.257 nan 8.290 nan 0.000 0.499 147 L N 0.541 121.767 121.223 0.005 0.000 2.354 147 L HA 0.422 4.572 4.340 -0.316 0.000 0.269 147 L C 0.870 177.741 176.870 0.002 0.000 1.005 147 L CA -0.604 54.225 54.840 -0.018 0.000 0.819 147 L CB 2.067 44.059 42.059 -0.111 0.000 1.311 147 L HN 0.644 nan 8.230 nan 0.000 0.423 148 L N 0.356 121.593 121.223 0.023 0.000 1.971 148 L HA 0.024 4.175 4.340 -0.316 0.000 0.208 148 L C 0.295 177.169 176.870 0.007 0.000 1.083 148 L CA 1.417 56.276 54.840 0.032 0.000 0.753 148 L CB 0.137 42.236 42.059 0.068 0.000 0.893 148 L HN 0.666 nan 8.230 nan 0.000 0.436 149 D N -0.990 119.411 120.400 0.001 0.000 2.462 149 D HA 0.122 4.572 4.640 -0.316 0.000 0.245 149 D C 0.456 176.702 176.300 -0.090 0.000 1.122 149 D CA -0.409 53.580 54.000 -0.018 0.000 0.864 149 D CB 1.150 41.958 40.800 0.013 0.000 1.098 149 D HN 0.132 nan 8.370 nan 0.000 0.541 150 K N 2.217 122.555 120.400 -0.103 0.000 2.283 150 K HA -0.014 4.117 4.320 -0.316 0.000 0.202 150 K C 0.768 177.343 176.600 -0.041 0.000 1.048 150 K CA 0.435 56.605 56.287 -0.196 0.000 0.948 150 K CB 0.090 32.581 32.500 -0.015 0.000 0.742 150 K HN 0.178 nan 8.250 nan 0.000 0.458 151 N N 1.826 120.534 118.700 0.013 0.000 2.571 151 N HA 0.019 4.569 4.740 -0.316 0.000 0.189 151 N C 0.926 176.463 175.510 0.044 0.000 1.154 151 N CA 0.541 53.624 53.050 0.055 0.000 0.907 151 N CB -0.131 38.382 38.487 0.042 0.000 0.977 151 N HN 0.497 nan 8.380 nan 0.000 0.449 152 I N -1.946 118.627 120.570 0.004 0.000 2.934 152 I HA 0.327 4.308 4.170 -0.316 0.000 0.315 152 I C -1.593 174.534 176.117 0.017 0.000 0.997 152 I CA -1.858 59.444 61.300 0.003 0.000 1.184 152 I CB 1.018 39.011 38.000 -0.012 0.000 1.400 152 I HN -0.329 nan 8.210 nan 0.000 0.549 153 P HA 0.102 nan 4.420 nan 0.000 0.215 153 P C 0.301 177.645 177.300 0.072 0.000 1.157 153 P CA 1.267 64.403 63.100 0.061 0.000 0.859 153 P CB 0.147 31.860 31.700 0.021 0.000 0.786 154 I N 0.053 120.588 120.570 -0.057 0.000 2.460 154 I HA 0.285 4.266 4.170 -0.316 0.000 0.277 154 I C -2.472 173.460 176.117 -0.307 0.000 1.057 154 I CA -2.654 58.572 61.300 -0.123 0.000 1.179 154 I CB 1.421 39.275 38.000 -0.242 0.000 1.329 154 I HN -0.202 nan 8.210 nan 0.000 0.478 155 P HA 0.015 nan 4.420 nan 0.000 0.268 155 P C -0.961 176.162 177.300 -0.296 0.000 1.208 155 P CA 0.197 63.088 63.100 -0.348 0.000 0.777 155 P CB 0.279 31.669 31.700 -0.515 0.000 0.875 156 H N 0.696 119.765 119.070 -0.000 0.000 2.519 156 H HA 0.388 4.752 4.556 -0.320 0.000 0.316 156 H C 0.227 175.587 175.328 0.053 0.000 1.065 156 H CA -0.531 55.541 56.048 0.040 0.000 1.264 156 H CB 0.207 29.981 29.762 0.019 0.000 1.413 156 H HN 0.277 nan 8.280 nan 0.000 0.465 157 I N 3.444 124.128 120.570 0.189 0.000 2.519 157 I HA 0.129 4.110 4.170 -0.316 0.000 0.287 157 I C 0.070 176.259 176.117 0.120 0.000 1.047 157 I CA -0.123 61.257 61.300 0.133 0.000 1.381 157 I CB 0.495 38.581 38.000 0.143 0.000 1.417 157 I HN 0.389 nan 8.210 nan 0.000 0.540 158 K N 7.260 127.710 120.400 0.084 0.000 2.507 158 K HA 0.487 4.617 4.320 -0.316 0.000 0.252 158 K C -1.036 175.602 176.600 0.064 0.000 0.943 158 K CA -0.686 55.653 56.287 0.086 0.000 0.808 158 K CB 2.179 34.732 32.500 0.089 0.000 1.142 158 K HN 0.487 nan 8.250 nan 0.000 0.426 159 L N 5.185 126.447 121.223 0.066 0.000 2.380 159 L HA 0.436 4.587 4.340 -0.316 0.000 0.273 159 L C 0.791 177.734 176.870 0.121 0.000 1.138 159 L CA -0.382 54.462 54.840 0.007 0.000 0.832 159 L CB 0.082 42.103 42.059 -0.064 0.000 1.124 159 L HN 0.565 nan 8.230 nan 0.000 0.454 160 I N -1.229 119.375 120.570 0.056 0.000 3.206 160 I HA 0.609 4.590 4.170 -0.316 0.000 0.313 160 I C -0.790 175.379 176.117 0.086 0.000 1.103 160 I CA -0.860 60.531 61.300 0.151 0.000 0.985 160 I CB 2.017 40.083 38.000 0.110 0.000 1.240 160 I HN 0.547 nan 8.210 nan 0.000 0.464 161 D N 1.598 122.093 120.400 0.159 0.000 3.620 161 D HA -0.230 4.221 4.640 -0.316 0.000 0.237 161 D C -1.001 175.238 176.300 -0.102 0.000 1.111 161 D CA 0.696 54.746 54.000 0.083 0.000 1.070 161 D CB -0.861 39.965 40.800 0.043 0.000 0.891 161 D HN 0.546 nan 8.370 nan 0.000 0.412 162 F N 0.998 120.915 119.950 -0.055 0.000 2.798 162 F HA 0.397 4.780 4.527 -0.240 0.000 0.291 162 F C 2.167 177.889 175.800 -0.131 0.000 1.174 162 F CA 0.136 58.030 58.000 -0.177 0.000 1.392 162 F CB 0.491 39.444 39.000 -0.079 0.000 0.966 162 F HN 0.374 nan 8.300 nan 0.000 0.509 163 G N -0.177 108.627 108.800 0.006 0.000 2.471 163 G HA2 -0.123 3.648 3.960 -0.316 0.000 0.219 163 G HA3 -0.123 3.648 3.960 -0.316 0.000 0.219 163 G C 1.346 176.227 174.900 -0.031 0.000 1.125 163 G CA 0.508 45.618 45.100 0.016 0.000 0.775 163 G HN 0.432 nan 8.290 nan 0.000 0.548 164 L N 0.361 121.514 121.223 -0.115 0.000 2.728 164 L HA 0.423 4.574 4.340 -0.316 0.000 0.238 164 L C 1.474 178.285 176.870 -0.098 0.000 1.143 164 L CA -0.537 54.174 54.840 -0.214 0.000 0.937 164 L CB 0.319 42.145 42.059 -0.387 0.000 1.225 164 L HN 0.170 nan 8.230 nan 0.000 0.507 165 A N -0.293 122.515 122.820 -0.019 0.000 2.406 165 A HA 0.337 4.467 4.320 -0.316 0.000 0.243 165 A C -0.740 176.953 177.584 0.182 0.000 1.082 165 A CA 0.397 52.491 52.037 0.096 0.000 0.786 165 A CB 0.115 19.218 19.000 0.172 0.000 1.029 165 A HN 0.412 nan 8.150 nan 0.000 0.495 166 H N -0.623 118.467 119.070 0.032 0.000 3.087 166 H HA 0.315 4.680 4.556 -0.320 0.000 0.348 166 H C -1.116 174.140 175.328 -0.120 0.000 1.092 166 H CA -0.426 55.581 56.048 -0.069 0.000 1.285 166 H CB 1.107 30.763 29.762 -0.177 0.000 1.875 166 H HN 0.739 nan 8.280 nan 0.000 0.512 167 E N 4.722 124.694 120.200 -0.381 0.000 2.257 167 E HA 0.124 4.284 4.350 -0.316 0.000 0.278 167 E C -0.011 176.490 176.600 -0.165 0.000 1.049 167 E CA -0.437 55.822 56.400 -0.236 0.000 0.876 167 E CB 0.922 30.484 29.700 -0.230 0.000 1.035 167 E HN 0.304 nan 8.360 nan 0.000 0.419 168 I N 3.715 124.229 120.570 -0.092 0.000 2.396 168 I HA 0.052 4.032 4.170 -0.316 0.000 0.289 168 I C 0.591 176.687 176.117 -0.034 0.000 1.056 168 I CA 0.093 61.367 61.300 -0.043 0.000 1.365 168 I CB 0.309 38.271 38.000 -0.064 0.000 1.407 168 I HN 0.447 nan 8.210 nan 0.000 0.509 169 E N 4.722 124.923 120.200 0.001 0.000 2.249 169 E HA 0.165 4.326 4.350 -0.316 0.000 0.280 169 E C -0.760 175.848 176.600 0.014 0.000 1.016 169 E CA -0.753 55.650 56.400 0.005 0.000 0.830 169 E CB 1.157 30.873 29.700 0.027 0.000 1.081 169 E HN 0.355 nan 8.360 nan 0.000 0.395 170 D N 1.606 122.008 120.400 0.004 0.000 2.450 170 D HA 0.111 4.562 4.640 -0.316 0.000 0.247 170 D C 1.198 177.508 176.300 0.016 0.000 1.162 170 D CA 1.100 55.104 54.000 0.007 0.000 0.879 170 D CB 1.122 41.922 40.800 0.001 0.000 1.163 170 D HN 0.765 nan 8.370 nan 0.000 0.472 171 G N 1.560 110.372 108.800 0.020 0.000 2.304 171 G HA2 -0.286 3.484 3.960 -0.316 0.000 0.252 171 G HA3 -0.286 3.484 3.960 -0.316 0.000 0.252 171 G C 0.453 175.372 174.900 0.031 0.000 1.014 171 G CA 0.280 45.393 45.100 0.022 0.000 0.619 171 G HN 0.529 nan 8.290 nan 0.000 0.525 172 V N 1.480 121.420 119.914 0.044 0.000 2.583 172 V HA 0.492 4.423 4.120 -0.316 0.000 0.287 172 V C 0.674 176.820 176.094 0.086 0.000 1.051 172 V CA -0.236 62.103 62.300 0.065 0.000 1.010 172 V CB 1.732 33.605 31.823 0.084 0.000 0.988 172 V HN 0.438 nan 8.190 nan 0.000 0.478 173 E N 2.730 122.976 120.200 0.077 0.000 2.266 173 E HA 0.449 4.609 4.350 -0.316 0.000 0.277 173 E C -1.617 175.065 176.600 0.137 0.000 1.018 173 E CA -0.546 55.897 56.400 0.070 0.000 0.840 173 E CB 1.147 30.849 29.700 0.003 0.000 1.082 173 E HN 0.535 nan 8.360 nan 0.000 0.395 174 F N 4.298 124.216 119.950 -0.053 0.000 2.579 174 F HA 0.396 4.733 4.527 -0.318 0.000 0.325 174 F C -1.278 174.426 175.800 -0.160 0.000 1.162 174 F CA -0.657 57.292 58.000 -0.085 0.000 0.946 174 F CB 0.875 39.846 39.000 -0.048 0.000 1.211 174 F HN 0.232 nan 8.300 nan 0.000 0.447 175 K N 4.757 124.724 120.400 -0.721 0.000 2.371 175 K HA 0.540 4.671 4.320 -0.316 0.000 0.251 175 K C -1.436 174.721 176.600 -0.738 0.000 0.934 175 K CA -1.226 54.614 56.287 -0.745 0.000 0.798 175 K CB 2.467 34.381 32.500 -0.976 0.000 1.204 175 K HN 0.581 nan 8.250 nan 0.000 0.427 176 N N 1.530 119.928 118.700 -0.503 0.000 3.127 176 N HA 0.429 4.979 4.740 -0.316 0.000 0.239 176 N C -1.838 173.493 175.510 -0.299 0.000 1.407 176 N CA -0.597 52.303 53.050 -0.250 0.000 0.891 176 N CB 1.429 39.779 38.487 -0.228 0.000 1.447 176 N HN 0.555 nan 8.380 nan 0.000 0.507 177 I N 2.565 123.021 120.570 -0.192 0.000 2.410 177 I HA 0.517 4.498 4.170 -0.316 0.000 0.286 177 I C -0.849 175.176 176.117 -0.154 0.000 1.009 177 I CA -0.653 60.473 61.300 -0.290 0.000 1.111 177 I CB 0.543 38.448 38.000 -0.159 0.000 1.262 177 I HN 0.475 nan 8.210 nan 0.000 0.443 178 F N 3.368 123.283 119.950 -0.058 0.000 2.985 178 F HA 0.933 5.266 4.527 -0.324 0.000 0.322 178 F C 0.159 175.968 175.800 0.015 0.000 1.187 178 F CA -0.869 57.118 58.000 -0.021 0.000 0.910 178 F CB 0.382 39.364 39.000 -0.031 0.000 1.411 178 F HN 0.690 nan 8.300 nan 0.000 0.492 179 G N -0.007 109.054 108.800 0.436 0.000 2.796 179 G HA2 0.150 3.921 3.960 -0.316 0.000 0.571 179 G HA3 0.150 3.921 3.960 -0.316 0.000 0.571 179 G C -0.939 174.094 174.900 0.222 0.000 1.370 179 G CA -0.518 44.791 45.100 0.349 0.000 0.856 179 G HN 1.054 nan 8.290 nan 0.000 0.538 180 T N 3.083 117.790 114.554 0.256 0.000 2.728 180 T HA 0.502 4.663 4.350 -0.316 0.000 0.296 180 T C -0.903 173.923 174.700 0.210 0.000 0.940 180 T CA -0.378 61.870 62.100 0.247 0.000 1.013 180 T CB 1.626 70.713 68.868 0.366 0.000 0.912 180 T HN 0.381 nan 8.240 nan 0.000 0.484 181 P HA -0.235 nan 4.420 nan 0.000 0.219 181 P C 1.457 178.756 177.300 -0.002 0.000 1.158 181 P CA 1.103 64.218 63.100 0.025 0.000 0.895 181 P CB 0.251 31.950 31.700 -0.002 0.000 0.792 182 E N -1.651 118.499 120.200 -0.083 0.000 2.187 182 E HA -0.203 3.957 4.350 -0.316 0.000 0.199 182 E C 0.896 177.285 176.600 -0.353 0.000 1.004 182 E CA 1.110 57.320 56.400 -0.316 0.000 0.813 182 E CB -0.340 28.972 29.700 -0.646 0.000 0.736 182 E HN 0.291 nan 8.360 nan 0.000 0.468 183 F N -0.257 119.803 119.950 0.183 0.000 2.682 183 F HA 0.152 4.541 4.527 -0.229 0.000 0.308 183 F C 0.299 176.270 175.800 0.285 0.000 1.093 183 F CA -0.707 57.441 58.000 0.248 0.000 1.244 183 F CB 0.900 40.020 39.000 0.200 0.000 1.052 183 F HN -0.149 nan 8.300 nan 0.000 0.573 184 V N -0.489 119.588 119.914 0.272 0.000 2.686 184 V HA 0.798 4.729 4.120 -0.316 0.000 0.295 184 V C 0.467 176.402 176.094 -0.265 0.000 1.057 184 V CA -1.454 60.898 62.300 0.086 0.000 1.012 184 V CB 0.705 32.513 31.823 -0.025 0.000 1.006 184 V HN 0.097 nan 8.190 nan 0.000 0.477 185 A N 4.596 127.124 122.820 -0.487 0.000 2.386 185 A HA 0.545 4.675 4.320 -0.316 0.000 0.246 185 A C -1.115 175.918 177.584 -0.918 0.000 1.089 185 A CA -0.868 50.449 52.037 -1.201 0.000 0.790 185 A CB -0.317 18.328 19.000 -0.592 0.000 1.042 185 A HN 0.806 nan 8.150 nan 0.000 0.497 186 P HA -0.184 nan 4.420 nan 0.000 0.216 186 P C 1.271 178.338 177.300 -0.388 0.000 1.150 186 P CA 1.592 64.313 63.100 -0.632 0.000 0.837 186 P CB 0.021 31.377 31.700 -0.572 0.000 0.786 187 E N 0.174 120.172 120.200 -0.337 0.000 2.204 187 E HA -0.157 4.004 4.350 -0.316 0.000 0.195 187 E C 1.920 178.380 176.600 -0.234 0.000 0.990 187 E CA 1.149 57.416 56.400 -0.221 0.000 0.821 187 E CB -1.176 28.436 29.700 -0.145 0.000 0.750 187 E HN 0.295 nan 8.360 nan 0.000 0.477 188 I N 1.201 121.597 120.570 -0.291 0.000 2.193 188 I HA -0.211 3.769 4.170 -0.316 0.000 0.240 188 I C 2.570 178.524 176.117 -0.271 0.000 1.084 188 I CA 0.850 61.939 61.300 -0.351 0.000 1.365 188 I CB -0.193 37.545 38.000 -0.437 0.000 1.064 188 I HN -0.057 nan 8.210 nan 0.000 0.410 189 V N 0.981 120.742 119.914 -0.256 0.000 2.407 189 V HA -0.225 3.706 4.120 -0.316 0.000 0.248 189 V C 1.873 177.886 176.094 -0.135 0.000 1.055 189 V CA 1.679 63.863 62.300 -0.193 0.000 1.049 189 V CB -0.857 30.844 31.823 -0.203 0.000 0.662 189 V HN 0.455 nan 8.190 nan 0.000 0.455 190 N N -0.787 117.831 118.700 -0.137 0.000 2.515 190 N HA -0.093 4.458 4.740 -0.316 0.000 0.185 190 N C 0.687 176.202 175.510 0.008 0.000 1.109 190 N CA 0.397 53.400 53.050 -0.079 0.000 0.903 190 N CB -0.278 38.148 38.487 -0.101 0.000 0.969 190 N HN 0.594 nan 8.380 nan 0.000 0.450 191 Y N 0.870 121.056 120.300 -0.190 0.000 3.234 191 Y HA -0.309 4.050 4.550 -0.317 0.000 0.207 191 Y C -0.419 175.388 175.900 -0.155 0.000 1.316 191 Y CA 0.049 58.036 58.100 -0.189 0.000 1.309 191 Y CB -1.942 36.419 38.460 -0.164 0.000 1.408 191 Y HN 0.138 nan 8.280 nan 0.000 0.544 192 E N 0.795 120.864 120.200 -0.219 0.000 2.239 192 E HA 0.445 4.606 4.350 -0.316 0.000 0.261 192 E C -2.379 174.080 176.600 -0.235 0.000 1.016 192 E CA -2.219 54.053 56.400 -0.213 0.000 0.882 192 E CB 0.792 30.412 29.700 -0.133 0.000 1.190 192 E HN 0.041 nan 8.360 nan 0.000 0.415 193 P HA -0.004 nan 4.420 nan 0.000 0.267 193 P C -0.912 176.374 177.300 -0.024 0.000 1.205 193 P CA 0.583 63.619 63.100 -0.107 0.000 0.765 193 P CB 0.331 31.996 31.700 -0.058 0.000 0.828 194 L N 2.276 123.537 121.223 0.063 0.000 2.365 194 L HA 0.875 5.026 4.340 -0.316 0.000 0.267 194 L C 1.203 178.251 176.870 0.296 0.000 1.033 194 L CA -0.247 54.722 54.840 0.216 0.000 0.802 194 L CB 1.396 43.646 42.059 0.318 0.000 1.267 194 L HN 0.525 nan 8.230 nan 0.000 0.457 195 G N -0.594 108.404 108.800 0.330 0.000 2.510 195 G HA2 0.244 4.015 3.960 -0.316 0.000 0.277 195 G HA3 0.244 4.015 3.960 -0.316 0.000 0.277 195 G C 0.018 174.914 174.900 -0.007 0.000 1.223 195 G CA -0.761 44.438 45.100 0.165 0.000 0.887 195 G HN 0.412 nan 8.290 nan 0.000 0.485 196 L N 0.503 121.639 121.223 -0.144 0.000 2.362 196 L HA 0.026 4.177 4.340 -0.316 0.000 0.219 196 L C 2.547 179.367 176.870 -0.083 0.000 1.134 196 L CA 1.174 55.808 54.840 -0.343 0.000 0.807 196 L CB -0.329 41.421 42.059 -0.514 0.000 0.927 196 L HN 0.561 nan 8.230 nan 0.000 0.447 197 E N 0.715 120.934 120.200 0.032 0.000 2.150 197 E HA -0.156 4.005 4.350 -0.316 0.000 0.193 197 E C 2.310 179.017 176.600 0.177 0.000 0.985 197 E CA 1.128 57.598 56.400 0.116 0.000 0.814 197 E CB -0.257 29.505 29.700 0.103 0.000 0.752 197 E HN 0.440 nan 8.360 nan 0.000 0.466 198 A N 1.469 124.400 122.820 0.186 0.000 1.933 198 A HA -0.230 3.901 4.320 -0.316 0.000 0.218 198 A C 1.605 179.368 177.584 0.299 0.000 1.175 198 A CA 1.712 53.906 52.037 0.261 0.000 0.628 198 A CB -0.433 18.818 19.000 0.419 0.000 0.814 198 A HN 0.093 nan 8.150 nan 0.000 0.444 199 D N -0.358 120.174 120.400 0.219 0.000 2.149 199 D HA -0.149 4.301 4.640 -0.316 0.000 0.198 199 D C 1.915 178.347 176.300 0.220 0.000 0.990 199 D CA 1.265 55.399 54.000 0.224 0.000 0.839 199 D CB -0.255 40.693 40.800 0.247 0.000 0.948 199 D HN 0.312 nan 8.370 nan 0.000 0.460 200 M N -0.678 119.058 119.600 0.227 0.000 2.200 200 M HA -0.102 4.188 4.480 -0.316 0.000 0.265 200 M C 2.132 178.534 176.300 0.170 0.000 1.066 200 M CA 0.620 56.016 55.300 0.161 0.000 1.127 200 M CB -1.219 31.465 32.600 0.140 0.000 1.379 200 M HN 0.301 nan 8.290 nan 0.000 0.420 201 W N 1.777 123.117 121.300 0.066 0.000 2.335 201 W HA -0.190 4.270 4.660 -0.333 0.000 0.311 201 W C 1.870 178.452 176.519 0.106 0.000 1.213 201 W CA 2.026 59.407 57.345 0.061 0.000 1.274 201 W CB -0.520 28.971 29.460 0.052 0.000 1.148 201 W HN 0.229 nan 8.180 nan 0.000 0.498 202 S N 1.060 117.014 115.700 0.424 0.000 2.423 202 S HA -0.148 4.133 4.470 -0.316 0.000 0.231 202 S C 1.795 176.522 174.600 0.211 0.000 1.014 202 S CA 1.355 59.773 58.200 0.363 0.000 0.965 202 S CB -0.407 63.009 63.200 0.361 0.000 0.785 202 S HN 0.259 nan 8.310 nan 0.000 0.495 203 I N 1.814 122.476 120.570 0.154 0.000 2.315 203 I HA -0.126 3.855 4.170 -0.316 0.000 0.248 203 I C 2.670 178.881 176.117 0.156 0.000 1.117 203 I CA 1.044 62.435 61.300 0.152 0.000 1.404 203 I CB -0.754 37.332 38.000 0.143 0.000 1.071 203 I HN 0.370 nan 8.210 nan 0.000 0.419 204 G N 0.452 109.261 108.800 0.014 0.000 2.446 204 G HA2 -0.208 3.563 3.960 -0.316 0.000 0.217 204 G HA3 -0.208 3.563 3.960 -0.316 0.000 0.217 204 G C 1.692 176.601 174.900 0.015 0.000 1.168 204 G CA 1.075 46.128 45.100 -0.078 0.000 0.771 204 G HN 0.250 nan 8.290 nan 0.000 0.551 205 V N 1.173 121.087 119.914 -0.001 0.000 2.295 205 V HA -0.147 3.784 4.120 -0.316 0.000 0.246 205 V C 2.793 179.099 176.094 0.353 0.000 1.049 205 V CA 1.525 63.910 62.300 0.142 0.000 1.024 205 V CB -0.433 31.555 31.823 0.275 0.000 0.648 205 V HN 0.390 nan 8.190 nan 0.000 0.447 206 I N 0.135 120.923 120.570 0.363 0.000 2.163 206 I HA -0.278 3.702 4.170 -0.316 0.000 0.243 206 I C 2.550 178.935 176.117 0.447 0.000 1.085 206 I CA 2.050 63.596 61.300 0.410 0.000 1.347 206 I CB -0.652 37.508 38.000 0.267 0.000 1.044 206 I HN 0.336 nan 8.210 nan 0.000 0.408 207 T N -0.332 114.456 114.554 0.389 0.000 2.777 207 T HA -0.234 3.926 4.350 -0.316 0.000 0.266 207 T C 1.753 176.671 174.700 0.363 0.000 1.040 207 T CA 1.296 63.633 62.100 0.395 0.000 1.141 207 T CB -0.436 68.723 68.868 0.485 0.000 0.868 207 T HN 0.325 nan 8.240 nan 0.000 0.444 208 Y N 1.538 121.982 120.300 0.240 0.000 2.128 208 Y HA -0.128 4.229 4.550 -0.322 0.000 0.284 208 Y C 1.997 178.050 175.900 0.256 0.000 1.154 208 Y CA 1.140 59.397 58.100 0.261 0.000 1.149 208 Y CB -0.396 38.131 38.460 0.111 0.000 0.976 208 Y HN 0.176 nan 8.280 nan 0.000 0.505 209 I N -0.663 120.202 120.570 0.491 0.000 2.286 209 I HA -0.273 3.708 4.170 -0.316 0.000 0.245 209 I C 2.442 178.710 176.117 0.252 0.000 1.104 209 I CA 1.084 62.626 61.300 0.403 0.000 1.397 209 I CB -0.410 37.924 38.000 0.558 0.000 1.072 209 I HN 0.264 nan 8.210 nan 0.000 0.417 210 L N 0.498 121.842 121.223 0.202 0.000 2.042 210 L HA -0.225 3.925 4.340 -0.316 0.000 0.210 210 L C 2.416 179.178 176.870 -0.179 0.000 1.076 210 L CA 1.623 56.386 54.840 -0.128 0.000 0.749 210 L CB -0.086 41.988 42.059 0.024 0.000 0.893 210 L HN 0.218 nan 8.230 nan 0.000 0.432 211 L N -1.348 119.863 121.223 -0.021 0.000 2.179 211 L HA -0.102 4.049 4.340 -0.316 0.000 0.208 211 L C 2.493 179.266 176.870 -0.162 0.000 1.096 211 L CA 1.242 56.047 54.840 -0.059 0.000 0.779 211 L CB -0.327 41.753 42.059 0.035 0.000 0.922 211 L HN 0.439 nan 8.230 nan 0.000 0.443 212 S N -2.091 113.482 115.700 -0.211 0.000 2.641 212 S HA 0.292 4.572 4.470 -0.316 0.000 0.239 212 S C 1.553 176.080 174.600 -0.123 0.000 1.081 212 S CA 0.552 58.515 58.200 -0.395 0.000 0.904 212 S CB 1.139 63.780 63.200 -0.931 0.000 0.803 212 S HN 0.378 nan 8.310 nan 0.000 0.510 213 G N 1.417 110.226 108.800 0.014 0.000 2.254 213 G HA2 -0.005 3.765 3.960 -0.316 0.000 0.225 213 G HA3 -0.005 3.765 3.960 -0.316 0.000 0.225 213 G C 0.261 175.116 174.900 -0.074 0.000 1.003 213 G CA -0.021 45.105 45.100 0.044 0.000 0.622 213 G HN 1.329 nan 8.290 nan 0.000 0.507 214 A N 0.083 122.771 122.820 -0.221 0.000 2.293 214 A HA 0.830 4.961 4.320 -0.316 0.000 0.302 214 A C 0.485 178.136 177.584 0.112 0.000 1.119 214 A CA 0.848 52.745 52.037 -0.234 0.000 0.823 214 A CB 1.299 19.888 19.000 -0.685 0.000 1.097 214 A HN 1.389 nan 8.150 nan 0.000 0.491 215 S N 1.254 116.980 115.700 0.045 0.000 2.508 215 S HA 0.509 4.789 4.470 -0.316 0.000 0.284 215 S C -1.280 173.190 174.600 -0.217 0.000 1.192 215 S CA -1.634 56.571 58.200 0.007 0.000 1.070 215 S CB 0.846 64.010 63.200 -0.061 0.000 1.004 215 S HN 0.547 nan 8.310 nan 0.000 0.493 216 P HA -0.031 nan 4.420 nan 0.000 0.215 216 P C 0.483 177.231 177.300 -0.919 0.000 1.157 216 P CA 1.490 63.783 63.100 -1.344 0.000 0.863 216 P CB -0.028 30.425 31.700 -2.078 0.000 0.787 217 F N -1.861 117.940 119.950 -0.249 0.000 2.682 217 F HA 0.276 4.609 4.527 -0.324 0.000 0.308 217 F C 1.067 176.814 175.800 -0.089 0.000 1.093 217 F CA -0.808 57.123 58.000 -0.114 0.000 1.244 217 F CB -0.539 38.432 39.000 -0.048 0.000 1.052 217 F HN -0.205 nan 8.300 nan 0.000 0.573 218 L N 1.625 122.849 121.223 0.002 0.000 2.513 218 L HA 0.448 4.599 4.340 -0.316 0.000 0.272 218 L C 0.615 177.487 176.870 0.002 0.000 1.187 218 L CA 0.232 55.061 54.840 -0.018 0.000 0.895 218 L CB -0.103 41.920 42.059 -0.061 0.000 1.147 218 L HN 0.166 nan 8.230 nan 0.000 0.483 219 G N 2.863 111.670 108.800 0.011 0.000 2.705 219 G HA2 0.261 4.032 3.960 -0.316 0.000 0.299 219 G HA3 0.261 4.032 3.960 -0.316 0.000 0.299 219 G C 0.014 174.918 174.900 0.006 0.000 1.315 219 G CA -0.310 44.799 45.100 0.015 0.000 1.045 219 G HN 0.635 nan 8.290 nan 0.000 0.517 220 D N -0.742 119.663 120.400 0.009 0.000 2.312 220 D HA 0.107 4.558 4.640 -0.316 0.000 0.211 220 D C 1.398 177.699 176.300 0.002 0.000 0.964 220 D CA 1.292 55.296 54.000 0.006 0.000 0.877 220 D CB 0.249 41.055 40.800 0.009 0.000 0.924 220 D HN 0.489 nan 8.370 nan 0.000 0.515 221 T N -3.984 110.571 114.554 0.002 0.000 2.883 221 T HA 0.294 4.455 4.350 -0.316 0.000 0.301 221 T C 0.712 175.409 174.700 -0.004 0.000 1.158 221 T CA -0.945 61.154 62.100 -0.002 0.000 1.007 221 T CB 2.559 71.426 68.868 -0.002 0.000 1.186 221 T HN -0.228 nan 8.240 nan 0.000 0.499 222 K N 0.234 120.630 120.400 -0.007 0.000 2.113 222 K HA -0.229 3.902 4.320 -0.316 0.000 0.208 222 K C 2.154 178.745 176.600 -0.015 0.000 1.047 222 K CA 1.754 58.034 56.287 -0.011 0.000 0.928 222 K CB -0.157 32.336 32.500 -0.012 0.000 0.716 222 K HN 0.711 nan 8.250 nan 0.000 0.446 223 Q N 0.655 120.446 119.800 -0.014 0.000 2.030 223 Q HA -0.235 3.915 4.340 -0.316 0.000 0.204 223 Q C 1.791 177.786 176.000 -0.009 0.000 0.986 223 Q CA 2.002 57.795 55.803 -0.015 0.000 0.843 223 Q CB -0.031 28.700 28.738 -0.012 0.000 0.904 223 Q HN 0.445 nan 8.270 nan 0.000 0.420 224 E N -0.581 119.619 120.200 -0.000 0.000 2.085 224 E HA -0.163 3.998 4.350 -0.316 0.000 0.194 224 E C 2.042 178.654 176.600 0.020 0.000 0.994 224 E CA 1.712 58.118 56.400 0.011 0.000 0.801 224 E CB -0.111 29.599 29.700 0.015 0.000 0.743 224 E HN 0.444 nan 8.360 nan 0.000 0.453 225 T N 1.896 116.458 114.554 0.013 0.000 2.720 225 T HA -0.159 4.001 4.350 -0.316 0.000 0.268 225 T C 2.023 176.725 174.700 0.004 0.000 1.037 225 T CA 0.995 63.108 62.100 0.021 0.000 1.144 225 T CB -0.223 68.644 68.868 -0.001 0.000 0.864 225 T HN 0.095 nan 8.240 nan 0.000 0.444 226 L N 0.520 121.728 121.223 -0.025 0.000 2.156 226 L HA 0.033 4.183 4.340 -0.316 0.000 0.208 226 L C 3.002 179.837 176.870 -0.057 0.000 1.095 226 L CA 0.951 55.756 54.840 -0.059 0.000 0.770 226 L CB -0.589 41.433 42.059 -0.062 0.000 0.914 226 L HN 0.241 nan 8.230 nan 0.000 0.439 227 A N 0.139 122.945 122.820 -0.023 0.000 1.929 227 A HA -0.157 3.974 4.320 -0.316 0.000 0.216 227 A C 2.043 179.638 177.584 0.018 0.000 1.176 227 A CA 1.423 53.454 52.037 -0.010 0.000 0.628 227 A CB -0.415 18.586 19.000 0.002 0.000 0.816 227 A HN 0.397 nan 8.150 nan 0.000 0.444 228 N N 0.470 119.206 118.700 0.060 0.000 2.084 228 N HA -0.104 4.446 4.740 -0.316 0.000 0.190 228 N C 1.681 177.273 175.510 0.138 0.000 1.030 228 N CA 1.573 54.723 53.050 0.166 0.000 0.849 228 N CB -0.498 38.147 38.487 0.263 0.000 1.012 228 N HN 0.551 nan 8.380 nan 0.000 0.423 229 I N 1.138 121.656 120.570 -0.087 0.000 2.099 229 I HA -0.296 3.685 4.170 -0.316 0.000 0.239 229 I C 2.333 178.279 176.117 -0.284 0.000 1.066 229 I CA 1.744 62.774 61.300 -0.450 0.000 1.324 229 I CB -0.844 36.899 38.000 -0.427 0.000 1.037 229 I HN 0.278 nan 8.210 nan 0.000 0.401 230 T N -1.703 112.742 114.554 -0.181 0.000 2.833 230 T HA -0.141 4.019 4.350 -0.316 0.000 0.269 230 T C 1.735 176.399 174.700 -0.059 0.000 1.054 230 T CA 1.424 63.440 62.100 -0.140 0.000 1.135 230 T CB -0.605 68.199 68.868 -0.107 0.000 0.869 230 T HN 0.477 nan 8.240 nan 0.000 0.466 231 S N 0.591 116.290 115.700 -0.001 0.000 2.548 231 S HA 0.285 4.566 4.470 -0.316 0.000 0.215 231 S C 0.826 175.501 174.600 0.126 0.000 0.976 231 S CA 0.076 58.306 58.200 0.051 0.000 0.908 231 S CB -0.415 62.819 63.200 0.057 0.000 0.781 231 S HN 0.657 nan 8.310 nan 0.000 0.519 232 V N 0.934 120.955 119.914 0.179 0.000 5.961 232 V HA -0.183 3.748 4.120 -0.316 0.000 0.311 232 V C 0.037 176.434 176.094 0.505 0.000 0.552 232 V CA 0.837 63.385 62.300 0.414 0.000 0.641 232 V CB -3.106 28.939 31.823 0.370 0.000 0.286 232 V HN 0.583 nan 8.190 nan 0.000 0.939 233 S N 2.125 118.119 115.700 0.490 0.000 2.512 233 S HA 0.719 5.000 4.470 -0.316 0.000 0.291 233 S C -0.446 174.301 174.600 0.245 0.000 1.151 233 S CA -0.409 57.959 58.200 0.280 0.000 1.120 233 S CB 0.574 63.877 63.200 0.172 0.000 1.029 233 S HN 0.967 nan 8.310 nan 0.000 0.485 234 Y N 0.166 120.387 120.300 -0.131 0.000 2.644 234 Y HA 0.858 5.224 4.550 -0.306 0.000 0.338 234 Y C -1.089 174.617 175.900 -0.323 0.000 1.119 234 Y CA -1.631 56.238 58.100 -0.384 0.000 1.060 234 Y CB 0.880 38.804 38.460 -0.892 0.000 1.294 234 Y HN 0.417 nan 8.280 nan 0.000 0.472 235 D N -0.150 120.006 120.400 -0.406 0.000 2.610 235 D HA 0.366 4.817 4.640 -0.316 0.000 0.271 235 D C -1.672 174.366 176.300 -0.436 0.000 1.174 235 D CA -0.782 52.921 54.000 -0.496 0.000 0.949 235 D CB 0.996 41.684 40.800 -0.187 0.000 1.430 235 D HN 0.374 nan 8.370 nan 0.000 0.467 236 F N 0.342 120.181 119.950 -0.186 0.000 2.441 236 F HA 0.230 4.565 4.527 -0.320 0.000 0.337 236 F C 0.376 176.225 175.800 0.081 0.000 1.182 236 F CA -0.926 56.824 58.000 -0.418 0.000 1.279 236 F CB 0.016 38.624 39.000 -0.653 0.000 1.614 236 F HN 0.172 nan 8.300 nan 0.000 0.574 237 D N 1.705 122.384 120.400 0.465 0.000 2.434 237 D HA -0.041 4.410 4.640 -0.316 0.000 0.252 237 D C 1.331 177.853 176.300 0.370 0.000 1.185 237 D CA 0.411 54.640 54.000 0.383 0.000 0.886 237 D CB 0.924 41.975 40.800 0.418 0.000 1.148 237 D HN 0.294 nan 8.370 nan 0.000 0.483 238 E N 3.008 123.309 120.200 0.169 0.000 2.331 238 E HA -0.228 3.933 4.350 -0.316 0.000 0.199 238 E C 1.368 177.938 176.600 -0.050 0.000 1.008 238 E CA 0.514 56.966 56.400 0.088 0.000 0.843 238 E CB 0.026 29.739 29.700 0.022 0.000 0.761 238 E HN 0.758 nan 8.360 nan 0.000 0.507 239 E N -0.486 119.588 120.200 -0.210 0.000 2.160 239 E HA -0.172 3.989 4.350 -0.316 0.000 0.195 239 E C 1.055 177.269 176.600 -0.643 0.000 0.991 239 E CA 1.045 57.128 56.400 -0.528 0.000 0.810 239 E CB 0.013 29.196 29.700 -0.862 0.000 0.742 239 E HN 0.273 nan 8.360 nan 0.000 0.466 240 F N -2.279 117.659 119.950 -0.020 0.000 2.712 240 F HA 0.227 4.568 4.527 -0.310 0.000 0.297 240 F C 0.778 176.326 175.800 -0.420 0.000 1.114 240 F CA -0.315 57.536 58.000 -0.247 0.000 1.305 240 F CB 0.510 39.267 39.000 -0.406 0.000 1.086 240 F HN -0.098 nan 8.300 nan 0.000 0.599 241 F N 0.092 120.131 119.950 0.148 0.000 2.791 241 F HA 0.172 4.507 4.527 -0.321 0.000 0.308 241 F C 1.891 177.684 175.800 -0.011 0.000 1.138 241 F CA -0.320 57.724 58.000 0.074 0.000 1.294 241 F CB -0.127 38.938 39.000 0.108 0.000 0.975 241 F HN -0.101 nan 8.300 nan 0.000 0.512 242 S N -1.367 114.350 115.700 0.028 0.000 2.406 242 S HA -0.145 4.136 4.470 -0.316 0.000 0.228 242 S C 1.549 176.037 174.600 -0.186 0.000 1.020 242 S CA 0.993 59.119 58.200 -0.122 0.000 0.965 242 S CB -0.465 62.580 63.200 -0.258 0.000 0.798 242 S HN 0.438 nan 8.310 nan 0.000 0.488 243 H N 1.441 120.518 119.070 0.011 0.000 2.551 243 H HA 0.220 4.586 4.556 -0.316 0.000 0.266 243 H C 0.013 175.350 175.328 0.014 0.000 0.977 243 H CA 0.714 56.764 56.048 0.003 0.000 1.163 243 H CB -0.164 29.590 29.762 -0.013 0.000 1.381 243 H HN 0.373 nan 8.280 nan 0.000 0.581 244 T N 2.020 116.647 114.554 0.122 0.000 2.817 244 T HA 0.191 4.352 4.350 -0.316 0.000 0.293 244 T C 0.725 175.425 174.700 0.001 0.000 0.964 244 T CA -0.563 61.587 62.100 0.083 0.000 1.085 244 T CB 1.601 70.576 68.868 0.177 0.000 0.921 244 T HN 0.276 nan 8.240 nan 0.000 0.502 245 S N 2.679 118.362 115.700 -0.028 0.000 2.600 245 S HA 0.174 4.455 4.470 -0.316 0.000 0.265 245 S C 1.147 175.662 174.600 -0.141 0.000 1.325 245 S CA -0.679 57.493 58.200 -0.047 0.000 1.002 245 S CB 0.767 63.978 63.200 0.019 0.000 0.921 245 S HN 0.619 nan 8.310 nan 0.000 0.554 246 E N 0.513 120.651 120.200 -0.103 0.000 2.150 246 E HA -0.022 4.138 4.350 -0.316 0.000 0.193 246 E C 1.882 178.404 176.600 -0.130 0.000 0.985 246 E CA 0.790 57.111 56.400 -0.131 0.000 0.814 246 E CB -0.390 29.269 29.700 -0.069 0.000 0.752 246 E HN 0.661 nan 8.360 nan 0.000 0.466 247 L N 0.329 121.512 121.223 -0.068 0.000 2.056 247 L HA -0.112 4.039 4.340 -0.316 0.000 0.207 247 L C 2.554 179.285 176.870 -0.231 0.000 1.078 247 L CA 0.942 55.798 54.840 0.027 0.000 0.749 247 L CB -0.538 41.642 42.059 0.201 0.000 0.901 247 L HN 0.053 nan 8.230 nan 0.000 0.433 248 A N 0.368 122.738 122.820 -0.750 0.000 1.883 248 A HA -0.253 3.877 4.320 -0.316 0.000 0.217 248 A C 2.325 179.504 177.584 -0.676 0.000 1.186 248 A CA 1.882 53.084 52.037 -1.390 0.000 0.624 248 A CB -0.391 17.909 19.000 -1.167 0.000 0.822 248 A HN 0.318 nan 8.150 nan 0.000 0.444 249 K N -0.884 119.194 120.400 -0.535 0.000 2.057 249 K HA -0.183 3.948 4.320 -0.316 0.000 0.207 249 K C 1.865 178.286 176.600 -0.298 0.000 1.049 249 K CA 1.534 57.432 56.287 -0.648 0.000 0.931 249 K CB -0.277 31.638 32.500 -0.976 0.000 0.714 249 K HN 0.577 nan 8.250 nan 0.000 0.440 250 D N 0.302 120.612 120.400 -0.149 0.000 2.123 250 D HA -0.204 4.247 4.640 -0.316 0.000 0.196 250 D C 1.667 177.985 176.300 0.030 0.000 0.992 250 D CA 1.036 55.059 54.000 0.037 0.000 0.833 250 D CB -0.049 40.865 40.800 0.190 0.000 0.954 250 D HN 0.152 nan 8.370 nan 0.000 0.455 251 F N 0.572 120.344 119.950 -0.296 0.000 2.075 251 F HA -0.112 4.216 4.527 -0.332 0.000 0.297 251 F C 2.023 177.700 175.800 -0.206 0.000 1.113 251 F CA 1.461 59.144 58.000 -0.528 0.000 1.218 251 F CB -0.250 38.461 39.000 -0.483 0.000 0.984 251 F HN -0.022 nan 8.300 nan 0.000 0.472 252 I N 0.115 120.676 120.570 -0.016 0.000 2.286 252 I HA -0.277 3.704 4.170 -0.316 0.000 0.248 252 I C 2.615 178.747 176.117 0.025 0.000 1.115 252 I CA 1.362 62.676 61.300 0.024 0.000 1.392 252 I CB -0.517 37.645 38.000 0.270 0.000 1.065 252 I HN 0.113 nan 8.210 nan 0.000 0.418 253 R N 1.021 121.605 120.500 0.140 0.000 2.115 253 R HA -0.094 4.057 4.340 -0.316 0.000 0.226 253 R C 2.064 178.414 176.300 0.082 0.000 1.100 253 R CA 1.065 57.298 56.100 0.223 0.000 0.980 253 R CB 0.081 30.537 30.300 0.261 0.000 0.875 253 R HN 0.281 nan 8.270 nan 0.000 0.445 254 K N -0.025 120.368 120.400 -0.012 0.000 2.366 254 K HA -0.010 4.121 4.320 -0.316 0.000 0.198 254 K C 1.791 178.341 176.600 -0.082 0.000 1.044 254 K CA 0.591 56.863 56.287 -0.025 0.000 0.973 254 K CB 0.237 32.726 32.500 -0.018 0.000 0.767 254 K HN 0.201 nan 8.250 nan 0.000 0.475 255 L N 0.331 121.439 121.223 -0.191 0.000 2.168 255 L HA 0.018 4.169 4.340 -0.316 0.000 0.203 255 L C 1.050 177.819 176.870 -0.169 0.000 1.078 255 L CA 0.405 55.125 54.840 -0.200 0.000 0.780 255 L CB -0.033 41.821 42.059 -0.343 0.000 0.939 255 L HN 0.070 nan 8.230 nan 0.000 0.451 256 L N 1.886 122.926 121.223 -0.305 0.000 2.533 256 L HA 0.144 4.295 4.340 -0.316 0.000 0.239 256 L C -0.756 176.113 176.870 -0.003 0.000 1.376 256 L CA -0.294 54.200 54.840 -0.576 0.000 1.240 256 L CB -0.458 41.121 42.059 -0.799 0.000 1.487 256 L HN -0.034 nan 8.230 nan 0.000 0.419 257 V N 0.566 120.630 119.914 0.249 0.000 2.628 257 V HA 0.171 4.101 4.120 -0.316 0.000 0.306 257 V C 1.043 177.361 176.094 0.373 0.000 1.045 257 V CA -0.784 61.690 62.300 0.289 0.000 0.905 257 V CB 2.459 34.386 31.823 0.174 0.000 0.997 257 V HN 0.432 nan 8.190 nan 0.000 0.436 258 K N 2.331 122.881 120.400 0.249 0.000 2.001 258 K HA -0.043 4.088 4.320 -0.316 0.000 0.208 258 K C 0.929 177.568 176.600 0.065 0.000 1.048 258 K CA 1.013 57.368 56.287 0.114 0.000 0.932 258 K CB 0.119 32.656 32.500 0.061 0.000 0.715 258 K HN 0.792 nan 8.250 nan 0.000 0.437 259 E N 1.127 121.372 120.200 0.075 0.000 2.406 259 E HA -0.069 4.091 4.350 -0.316 0.000 0.258 259 E C 0.650 177.290 176.600 0.067 0.000 1.043 259 E CA 0.039 56.471 56.400 0.053 0.000 0.929 259 E CB 0.901 30.633 29.700 0.053 0.000 0.969 259 E HN 0.401 nan 8.360 nan 0.000 0.462 260 T N 3.029 117.611 114.554 0.047 0.000 2.867 260 T HA -0.129 4.031 4.350 -0.316 0.000 0.268 260 T C 1.446 176.183 174.700 0.062 0.000 1.057 260 T CA 0.502 62.637 62.100 0.059 0.000 1.136 260 T CB 0.067 68.959 68.868 0.040 0.000 0.874 260 T HN 0.369 nan 8.240 nan 0.000 0.466 261 R N 1.433 121.962 120.500 0.049 0.000 2.115 261 R HA 0.187 4.338 4.340 -0.316 0.000 0.226 261 R C 2.312 178.644 176.300 0.054 0.000 1.100 261 R CA 1.063 57.191 56.100 0.047 0.000 0.980 261 R CB -0.568 29.754 30.300 0.037 0.000 0.875 261 R HN 0.456 nan 8.270 nan 0.000 0.445 262 K N 0.650 121.086 120.400 0.060 0.000 2.361 262 K HA 0.034 4.165 4.320 -0.316 0.000 0.196 262 K C 0.839 177.482 176.600 0.073 0.000 1.039 262 K CA -0.045 56.280 56.287 0.064 0.000 1.001 262 K CB 0.333 32.871 32.500 0.064 0.000 0.795 262 K HN -0.069 nan 8.250 nan 0.000 0.495 263 R N 1.168 121.719 120.500 0.084 0.000 2.694 263 R HA 0.079 4.229 4.340 -0.316 0.000 0.268 263 R C -0.469 175.874 176.300 0.071 0.000 1.061 263 R CA -0.222 55.932 56.100 0.090 0.000 1.133 263 R CB 0.397 30.773 30.300 0.127 0.000 1.020 263 R HN 0.090 nan 8.270 nan 0.000 0.475 264 L N 3.724 124.975 121.223 0.046 0.000 2.462 264 L HA 0.070 4.220 4.340 -0.316 0.000 0.272 264 L C 0.947 177.857 176.870 0.067 0.000 1.166 264 L CA -0.069 54.797 54.840 0.043 0.000 0.880 264 L CB 0.820 42.872 42.059 -0.012 0.000 1.142 264 L HN 0.838 nan 8.230 nan 0.000 0.473 265 T N -0.321 114.283 114.554 0.084 0.000 2.788 265 T HA 0.107 4.268 4.350 -0.316 0.000 0.287 265 T C 1.107 175.870 174.700 0.105 0.000 1.007 265 T CA -0.690 61.475 62.100 0.108 0.000 1.005 265 T CB 1.283 70.212 68.868 0.102 0.000 1.012 265 T HN 0.439 nan 8.240 nan 0.000 0.530 266 I N 1.514 122.155 120.570 0.118 0.000 2.286 266 I HA -0.158 3.823 4.170 -0.316 0.000 0.248 266 I C 2.636 178.801 176.117 0.079 0.000 1.115 266 I CA 1.452 62.787 61.300 0.059 0.000 1.392 266 I CB -0.704 37.265 38.000 -0.052 0.000 1.065 266 I HN 0.746 nan 8.210 nan 0.000 0.418 267 Q N 0.344 120.196 119.800 0.087 0.000 2.167 267 Q HA -0.204 3.947 4.340 -0.316 0.000 0.202 267 Q C 1.729 177.792 176.000 0.104 0.000 0.970 267 Q CA 1.692 57.546 55.803 0.086 0.000 0.855 267 Q CB -0.824 27.959 28.738 0.076 0.000 0.911 267 Q HN 0.636 nan 8.270 nan 0.000 0.438 268 E N 1.574 121.841 120.200 0.113 0.000 2.072 268 E HA -0.008 4.153 4.350 -0.316 0.000 0.190 268 E C 2.123 178.843 176.600 0.199 0.000 0.982 268 E CA 0.851 57.333 56.400 0.136 0.000 0.803 268 E CB -0.180 29.591 29.700 0.119 0.000 0.755 268 E HN 0.426 nan 8.360 nan 0.000 0.453 269 A N 1.664 124.600 122.820 0.194 0.000 1.972 269 A HA -0.128 4.002 4.320 -0.316 0.000 0.219 269 A C 2.225 180.031 177.584 0.369 0.000 1.169 269 A CA 0.956 53.182 52.037 0.316 0.000 0.635 269 A CB -0.611 18.528 19.000 0.232 0.000 0.810 269 A HN 0.131 nan 8.150 nan 0.000 0.446 270 L N -1.556 119.799 121.223 0.220 0.000 2.141 270 L HA -0.063 4.088 4.340 -0.316 0.000 0.209 270 L C 2.642 179.602 176.870 0.150 0.000 1.094 270 L CA 1.151 56.085 54.840 0.157 0.000 0.763 270 L CB -0.212 41.909 42.059 0.103 0.000 0.908 270 L HN 0.350 nan 8.230 nan 0.000 0.437 271 R N -1.439 119.162 120.500 0.169 0.000 2.334 271 R HA -0.006 4.145 4.340 -0.316 0.000 0.216 271 R C 0.630 177.032 176.300 0.170 0.000 0.905 271 R CA -0.209 55.972 56.100 0.134 0.000 1.064 271 R CB 0.129 30.492 30.300 0.105 0.000 1.046 271 R HN 0.265 nan 8.270 nan 0.000 0.508 272 H N 1.067 120.246 119.070 0.182 0.000 2.815 272 H HA 0.034 4.403 4.556 -0.311 0.000 0.350 272 H C -1.851 173.586 175.328 0.182 0.000 1.080 272 H CA -1.284 54.904 56.048 0.234 0.000 1.433 272 H CB 1.775 31.804 29.762 0.445 0.000 1.432 272 H HN -0.086 nan 8.280 nan 0.000 0.592 273 P HA -0.168 nan 4.420 nan 0.000 0.217 273 P C 1.300 178.692 177.300 0.153 0.000 1.148 273 P CA 1.168 64.248 63.100 -0.034 0.000 0.828 273 P CB -0.146 31.480 31.700 -0.123 0.000 0.783 274 W N -0.001 121.414 121.300 0.191 0.000 2.402 274 W HA -0.117 4.347 4.660 -0.328 0.000 0.286 274 W C 1.654 178.160 176.519 -0.022 0.000 1.221 274 W CA 1.220 58.634 57.345 0.114 0.000 1.257 274 W CB -0.438 29.105 29.460 0.137 0.000 1.120 274 W HN -0.186 nan 8.180 nan 0.000 0.551 275 I N -0.986 119.559 120.570 -0.041 0.000 2.494 275 I HA 0.003 3.984 4.170 -0.316 0.000 0.250 275 I C 0.543 176.581 176.117 -0.133 0.000 1.112 275 I CA 1.121 62.283 61.300 -0.231 0.000 1.438 275 I CB -1.531 36.414 38.000 -0.092 0.000 1.111 275 I HN -0.290 nan 8.210 nan 0.000 0.431 276 T N 3.817 118.358 114.554 -0.021 0.000 3.060 276 T HA 0.355 4.516 4.350 -0.316 0.000 0.367 276 T C -2.464 172.229 174.700 -0.012 0.000 1.229 276 T CA -1.165 60.923 62.100 -0.021 0.000 1.104 276 T CB 1.389 70.264 68.868 0.011 0.000 1.083 276 T HN -0.101 nan 8.240 nan 0.000 0.524 277 P HA 0.066 nan 4.420 nan 0.000 0.268 277 P C 1.229 178.522 177.300 -0.012 0.000 1.205 277 P CA -0.369 62.721 63.100 -0.015 0.000 0.771 277 P CB 0.725 32.409 31.700 -0.027 0.000 0.858 278 V N -0.242 119.668 119.914 -0.007 0.000 2.685 278 V HA 0.068 3.999 4.120 -0.316 0.000 0.244 278 V C 0.425 176.515 176.094 -0.005 0.000 1.054 278 V CA 1.189 63.485 62.300 -0.006 0.000 1.076 278 V CB -0.997 30.823 31.823 -0.006 0.000 0.725 278 V HN 0.507 nan 8.190 nan 0.000 0.467 279 D N -1.454 118.943 120.400 -0.004 0.000 2.533 279 D HA 0.285 4.736 4.640 -0.316 0.000 0.247 279 D C 0.399 176.695 176.300 -0.006 0.000 1.056 279 D CA -0.763 53.235 54.000 -0.004 0.000 1.054 279 D CB 0.875 41.674 40.800 -0.001 0.000 1.400 279 D HN -0.108 nan 8.370 nan 0.000 0.533 280 N N -1.062 117.635 118.700 -0.006 0.000 2.457 280 N HA -0.115 4.435 4.740 -0.316 0.000 0.180 280 N C 1.203 176.710 175.510 -0.004 0.000 1.050 280 N CA 0.780 53.825 53.050 -0.008 0.000 0.906 280 N CB 0.138 38.620 38.487 -0.009 0.000 0.968 280 N HN 0.310 nan 8.380 nan 0.000 0.445 281 Q N 0.156 119.956 119.800 -0.000 0.000 1.990 281 Q HA -0.090 4.061 4.340 -0.316 0.000 0.200 281 Q C 1.540 177.545 176.000 0.009 0.000 0.980 281 Q CA 1.212 57.017 55.803 0.004 0.000 0.832 281 Q CB -0.671 28.070 28.738 0.005 0.000 0.897 281 Q HN 0.477 nan 8.270 nan 0.000 0.427 282 Q N 0.365 120.172 119.800 0.013 0.000 2.291 282 Q HA 0.052 4.203 4.340 -0.316 0.000 0.205 282 Q C 1.916 177.929 176.000 0.021 0.000 0.970 282 Q CA 1.194 57.013 55.803 0.026 0.000 0.876 282 Q CB -0.348 28.409 28.738 0.031 0.000 0.935 282 Q HN 0.421 nan 8.270 nan 0.000 0.455 283 A N 0.435 123.256 122.820 0.001 0.000 1.969 283 A HA -0.095 4.036 4.320 -0.316 0.000 0.218 283 A C 2.129 179.707 177.584 -0.011 0.000 1.169 283 A CA 0.997 53.025 52.037 -0.016 0.000 0.635 283 A CB -0.330 18.654 19.000 -0.026 0.000 0.810 283 A HN 0.265 nan 8.150 nan 0.000 0.445 284 M N -0.848 118.751 119.600 -0.002 0.000 2.156 284 M HA -0.101 4.189 4.480 -0.316 0.000 0.264 284 M C 2.063 178.371 176.300 0.013 0.000 1.067 284 M CA 1.141 56.441 55.300 0.001 0.000 1.131 284 M CB -0.301 32.300 32.600 0.001 0.000 1.368 284 M HN 0.244 nan 8.290 nan 0.000 0.416 285 V N 0.248 120.178 119.914 0.026 0.000 2.287 285 V HA -0.310 3.621 4.120 -0.316 0.000 0.248 285 V C 2.357 178.489 176.094 0.064 0.000 1.053 285 V CA 2.084 64.410 62.300 0.044 0.000 1.027 285 V CB -0.835 31.020 31.823 0.054 0.000 0.646 285 V HN 0.478 nan 8.190 nan 0.000 0.447 286 R N 0.019 120.562 120.500 0.071 0.000 2.081 286 R HA -0.184 3.967 4.340 -0.316 0.000 0.235 286 R C 2.534 178.853 176.300 0.033 0.000 1.131 286 R CA 1.817 57.967 56.100 0.084 0.000 0.960 286 R CB -0.286 30.025 30.300 0.018 0.000 0.856 286 R HN 0.405 nan 8.270 nan 0.000 0.436 287 R N 0.326 120.827 120.500 0.001 0.000 2.148 287 R HA -0.114 4.037 4.340 -0.316 0.000 0.227 287 R C 1.318 177.619 176.300 0.001 0.000 1.103 287 R CA 1.711 57.803 56.100 -0.014 0.000 0.983 287 R CB 0.113 30.399 30.300 -0.023 0.000 0.874 287 R HN 0.382 nan 8.270 nan 0.000 0.451 288 E N -0.431 119.779 120.200 0.016 0.000 2.276 288 E HA 0.059 4.219 4.350 -0.316 0.000 0.193 288 E C -0.124 176.496 176.600 0.033 0.000 0.983 288 E CA 0.022 56.434 56.400 0.019 0.000 0.861 288 E CB 0.483 30.196 29.700 0.021 0.000 0.817 288 E HN 0.066 nan 8.360 nan 0.000 0.485 289 S N 1.585 117.318 115.700 0.054 0.000 2.510 289 S HA 0.140 4.421 4.470 -0.316 0.000 0.279 289 S C 0.117 174.750 174.600 0.056 0.000 1.284 289 S CA -0.556 57.689 58.200 0.075 0.000 1.059 289 S CB 0.870 64.136 63.200 0.109 0.000 0.901 289 S HN 0.128 nan 8.310 nan 0.000 0.491 290 V N 2.005 121.940 119.914 0.036 0.000 2.834 290 V HA 0.735 4.666 4.120 -0.316 0.000 0.313 290 V C -0.037 176.022 176.094 -0.058 0.000 1.060 290 V CA -0.879 61.398 62.300 -0.038 0.000 0.989 290 V CB 1.371 33.126 31.823 -0.114 0.000 1.041 290 V HN 0.467 nan 8.190 nan 0.000 0.459 291 V N 2.095 121.945 119.914 -0.107 0.000 2.472 291 V HA 0.324 4.254 4.120 -0.316 0.000 0.290 291 V C 0.438 176.413 176.094 -0.199 0.000 1.037 291 V CA -0.435 61.788 62.300 -0.128 0.000 0.908 291 V CB 1.217 32.950 31.823 -0.150 0.000 0.985 291 V HN 1.020 nan 8.190 nan 0.000 0.454 292 N N 3.036 121.637 118.700 -0.165 0.000 2.421 292 N HA 0.116 4.666 4.740 -0.316 0.000 0.260 292 N C 0.667 176.139 175.510 -0.063 0.000 1.173 292 N CA -0.574 52.389 53.050 -0.145 0.000 0.960 292 N CB 0.473 38.951 38.487 -0.015 0.000 1.273 292 N HN 0.551 nan 8.380 nan 0.000 0.497 293 L N 3.406 124.579 121.223 -0.084 0.000 2.291 293 L HA -0.118 4.033 4.340 -0.316 0.000 0.214 293 L C 2.119 179.026 176.870 0.062 0.000 1.120 293 L CA 1.406 56.229 54.840 -0.027 0.000 0.799 293 L CB -0.429 41.582 42.059 -0.080 0.000 0.925 293 L HN 0.673 nan 8.230 nan 0.000 0.446 294 E N -1.409 118.809 120.200 0.030 0.000 2.072 294 E HA -0.176 3.985 4.350 -0.316 0.000 0.190 294 E C 1.722 178.367 176.600 0.075 0.000 0.982 294 E CA 1.290 57.717 56.400 0.046 0.000 0.803 294 E CB -0.611 29.104 29.700 0.025 0.000 0.755 294 E HN 0.534 nan 8.360 nan 0.000 0.453 295 N N 0.071 118.826 118.700 0.092 0.000 2.137 295 N HA -0.174 4.377 4.740 -0.316 0.000 0.190 295 N C 1.625 177.207 175.510 0.121 0.000 1.017 295 N CA 1.250 54.380 53.050 0.133 0.000 0.859 295 N CB -0.242 38.353 38.487 0.181 0.000 1.002 295 N HN 0.104 nan 8.380 nan 0.000 0.428 296 F N 1.982 121.908 119.950 -0.040 0.000 2.128 296 F HA 0.015 4.345 4.527 -0.328 0.000 0.295 296 F C 2.424 178.215 175.800 -0.016 0.000 1.100 296 F CA 1.143 59.096 58.000 -0.078 0.000 1.260 296 F CB -0.044 38.850 39.000 -0.177 0.000 1.009 296 F HN -0.188 nan 8.300 nan 0.000 0.476 297 R N 0.202 120.749 120.500 0.077 0.000 2.152 297 R HA -0.171 3.979 4.340 -0.316 0.000 0.232 297 R C 2.292 178.598 176.300 0.011 0.000 1.117 297 R CA 1.430 57.548 56.100 0.031 0.000 0.981 297 R CB -0.235 30.108 30.300 0.071 0.000 0.870 297 R HN 0.283 nan 8.270 nan 0.000 0.451 298 K N 0.341 120.751 120.400 0.016 0.000 2.031 298 K HA -0.148 3.982 4.320 -0.316 0.000 0.205 298 K C 1.457 178.057 176.600 0.001 0.000 1.049 298 K CA 1.252 57.551 56.287 0.020 0.000 0.939 298 K CB 0.187 32.714 32.500 0.045 0.000 0.717 298 K HN -0.104 nan 8.250 nan 0.000 0.438 299 Q N -0.633 119.153 119.800 -0.022 0.000 2.387 299 Q HA 0.069 4.220 4.340 -0.316 0.000 0.211 299 Q C -0.441 175.544 176.000 -0.026 0.000 0.952 299 Q CA 0.501 56.284 55.803 -0.032 0.000 0.957 299 Q CB 0.135 28.848 28.738 -0.041 0.000 1.002 299 Q HN 0.381 nan 8.270 nan 0.000 0.502 300 Y N -2.628 117.542 120.300 -0.216 0.000 2.340 300 Y HA 0.530 4.886 4.550 -0.324 0.000 0.094 300 Y C -0.095 175.745 175.900 -0.101 0.000 1.091 300 Y CA -0.192 57.786 58.100 -0.203 0.000 1.743 300 Y CB 0.793 39.006 38.460 -0.411 0.000 1.093 300 Y HN -0.257 nan 8.280 nan 0.000 0.228 301 V N 0.000 119.995 119.914 0.134 0.000 2.409 301 V HA 0.000 3.931 4.120 -0.316 0.000 0.244 301 V CA 0.000 62.341 62.300 0.068 0.000 1.235 301 V CB 0.000 31.824 31.823 0.002 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556