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 1bej_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.664 176.870 -0.343 0.000 1.165 4 L CA 0.000 54.693 54.840 -0.244 0.000 0.813 4 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 5 V N 1.695 121.343 119.914 -0.443 0.000 2.638 5 V HA 0.531 4.652 4.120 0.001 0.000 0.306 5 V C -1.052 174.685 176.094 -0.595 0.000 1.052 5 V CA -0.699 61.360 62.300 -0.400 0.000 0.885 5 V CB 2.020 33.719 31.823 -0.207 0.000 0.999 5 V HN 0.574 nan 8.190 nan 0.000 0.424 6 H N 3.176 122.013 119.070 -0.389 0.000 2.792 6 H HA 0.512 5.068 4.556 0.001 0.000 0.298 6 H C -0.660 174.316 175.328 -0.587 0.000 1.042 6 H CA -0.347 55.205 56.048 -0.827 0.000 1.300 6 H CB 1.905 30.850 29.762 -1.362 0.000 1.431 6 H HN 0.399 nan 8.280 nan 0.000 0.496 7 V N 2.212 122.017 119.914 -0.181 0.000 2.481 7 V HA 0.383 4.504 4.120 0.001 0.000 0.286 7 V C 0.824 176.967 176.094 0.083 0.000 1.042 7 V CA -0.964 61.283 62.300 -0.089 0.000 0.928 7 V CB 1.419 33.219 31.823 -0.038 0.000 0.986 7 V HN 0.861 nan 8.190 nan 0.000 0.462 8 A N 3.627 126.394 122.820 -0.088 0.000 2.488 8 A HA 0.480 4.801 4.320 0.001 0.000 0.249 8 A C 0.439 178.054 177.584 0.051 0.000 1.083 8 A CA 0.230 52.236 52.037 -0.051 0.000 0.768 8 A CB 0.294 19.102 19.000 -0.319 0.000 1.017 8 A HN 0.871 nan 8.150 nan 0.000 0.496 9 S N 2.786 118.534 115.700 0.079 0.000 2.774 9 S HA 0.425 4.896 4.470 0.001 0.000 0.297 9 S C -0.444 174.220 174.600 0.106 0.000 1.143 9 S CA -0.597 57.656 58.200 0.088 0.000 1.090 9 S CB 0.440 63.697 63.200 0.094 0.000 1.019 9 S HN 0.751 nan 8.310 nan 0.000 0.482 10 V N 5.063 125.053 119.914 0.127 0.000 2.644 10 V HA 0.009 4.130 4.120 0.001 0.000 0.305 10 V C 0.566 176.784 176.094 0.206 0.000 1.053 10 V CA 0.231 62.644 62.300 0.190 0.000 1.186 10 V CB -0.193 31.746 31.823 0.194 0.000 0.895 10 V HN 0.840 nan 8.190 nan 0.000 0.490 11 E N 4.118 124.500 120.200 0.303 0.000 2.585 11 E HA -0.010 4.341 4.350 0.001 0.000 0.252 11 E C 0.366 177.053 176.600 0.145 0.000 0.981 11 E CA 0.208 56.770 56.400 0.270 0.000 0.943 11 E CB 0.091 30.060 29.700 0.449 0.000 0.923 11 E HN 0.446 nan 8.360 nan 0.000 0.486 12 K N 2.340 122.797 120.400 0.096 0.000 2.401 12 K HA -0.161 4.159 4.320 0.001 0.000 0.267 12 K C 1.022 177.604 176.600 -0.030 0.000 1.140 12 K CA 1.094 57.404 56.287 0.039 0.000 1.199 12 K CB -0.370 32.153 32.500 0.037 0.000 0.822 12 K HN 0.839 nan 8.250 nan 0.000 0.488 13 G N 3.355 112.144 108.800 -0.017 0.000 2.184 13 G HA2 -0.276 3.685 3.960 0.001 0.000 0.264 13 G HA3 -0.276 3.685 3.960 0.001 0.000 0.264 13 G C -0.015 174.814 174.900 -0.117 0.000 0.975 13 G CA 0.070 45.135 45.100 -0.058 0.000 0.642 13 G HN 0.554 nan 8.290 nan 0.000 0.536 14 R N 0.779 121.186 120.500 -0.155 0.000 2.531 14 R HA 0.678 5.018 4.340 0.001 0.000 0.273 14 R C 0.710 177.019 176.300 0.014 0.000 1.070 14 R CA 0.547 56.480 56.100 -0.278 0.000 1.112 14 R CB 1.263 31.229 30.300 -0.557 0.000 1.049 14 R HN 0.739 nan 8.270 nan 0.000 0.508 15 S N 0.099 115.786 115.700 -0.021 0.000 2.851 15 S HA 0.175 4.646 4.470 0.001 0.000 0.313 15 S C 0.840 175.546 174.600 0.177 0.000 1.163 15 S CA -0.763 57.550 58.200 0.188 0.000 0.850 15 S CB 0.428 63.705 63.200 0.127 0.000 1.245 15 S HN 0.619 nan 8.310 nan 0.000 0.558 16 Y N 1.968 122.199 120.300 -0.116 0.000 2.030 16 Y HA -0.252 4.299 4.550 0.001 0.000 0.272 16 Y C 2.568 178.404 175.900 -0.106 0.000 1.185 16 Y CA 2.992 60.806 58.100 -0.477 0.000 1.120 16 Y CB -1.260 36.928 38.460 -0.455 0.000 0.955 16 Y HN 0.714 nan 8.280 nan 0.000 0.495 17 E N -0.140 119.928 120.200 -0.220 0.000 2.171 17 E HA -0.240 4.110 4.350 0.001 0.000 0.197 17 E C 1.792 178.262 176.600 -0.217 0.000 0.997 17 E CA 1.292 57.544 56.400 -0.247 0.000 0.810 17 E CB -0.707 28.955 29.700 -0.064 0.000 0.738 17 E HN 0.722 nan 8.360 nan 0.000 0.467 18 D N -0.547 119.723 120.400 -0.215 0.000 2.117 18 D HA -0.052 4.589 4.640 0.001 0.000 0.198 18 D C 1.812 177.976 176.300 -0.228 0.000 0.982 18 D CA 0.950 54.788 54.000 -0.271 0.000 0.828 18 D CB -0.255 40.180 40.800 -0.607 0.000 0.967 18 D HN 0.362 nan 8.370 nan 0.000 0.464 19 F N 1.203 121.141 119.950 -0.020 0.000 2.146 19 F HA -0.125 4.403 4.527 0.001 0.000 0.298 19 F C 2.675 178.217 175.800 -0.431 0.000 1.096 19 F CA 0.643 58.606 58.000 -0.061 0.000 1.275 19 F CB -0.605 38.565 39.000 0.284 0.000 1.008 19 F HN -0.141 nan 8.300 nan 0.000 0.480 20 Q N 1.092 120.720 119.800 -0.288 0.000 2.197 20 Q HA -0.205 4.135 4.340 0.001 0.000 0.207 20 Q C 1.810 177.651 176.000 -0.265 0.000 0.984 20 Q CA 1.787 57.358 55.803 -0.387 0.000 0.869 20 Q CB -0.265 28.216 28.738 -0.428 0.000 0.906 20 Q HN 0.316 nan 8.270 nan 0.000 0.426 21 K N -1.116 119.154 120.400 -0.216 0.000 2.155 21 K HA -0.023 4.298 4.320 0.001 0.000 0.203 21 K C 1.976 178.339 176.600 -0.396 0.000 1.052 21 K CA 1.135 57.333 56.287 -0.149 0.000 0.948 21 K CB 0.083 32.605 32.500 0.038 0.000 0.728 21 K HN 0.076 nan 8.250 nan 0.000 0.448 22 V N 0.940 120.462 119.914 -0.653 0.000 2.295 22 V HA -0.273 3.848 4.120 0.001 0.000 0.246 22 V C 2.085 177.854 176.094 -0.542 0.000 1.049 22 V CA 1.654 63.376 62.300 -0.963 0.000 1.024 22 V CB -0.619 30.656 31.823 -0.914 0.000 0.648 22 V HN 0.252 nan 8.190 nan 0.000 0.447 23 Y N 1.927 121.854 120.300 -0.622 0.000 2.053 23 Y HA -0.331 4.220 4.550 0.001 0.000 0.277 23 Y C 2.386 178.095 175.900 -0.318 0.000 1.159 23 Y CA 2.282 60.055 58.100 -0.544 0.000 1.125 23 Y CB -0.823 37.171 38.460 -0.777 0.000 0.969 23 Y HN 0.350 nan 8.280 nan 0.000 0.492 24 N N -0.085 118.669 118.700 0.091 0.000 2.137 24 N HA -0.251 4.490 4.740 0.001 0.000 0.190 24 N C 1.966 177.450 175.510 -0.043 0.000 1.017 24 N CA 0.864 53.959 53.050 0.075 0.000 0.859 24 N CB -0.362 38.161 38.487 0.060 0.000 1.002 24 N HN 0.516 nan 8.380 nan 0.000 0.428 25 A N 1.412 124.175 122.820 -0.095 0.000 1.877 25 A HA -0.109 4.212 4.320 0.001 0.000 0.216 25 A C 2.154 179.669 177.584 -0.116 0.000 1.186 25 A CA 1.013 53.014 52.037 -0.061 0.000 0.620 25 A CB -0.608 18.404 19.000 0.020 0.000 0.822 25 A HN 0.175 nan 8.150 nan 0.000 0.443 26 I N -0.230 120.226 120.570 -0.190 0.000 2.179 26 I HA -0.302 3.869 4.170 0.001 0.000 0.242 26 I C 2.978 179.047 176.117 -0.079 0.000 1.088 26 I CA 1.140 62.363 61.300 -0.129 0.000 1.357 26 I CB -0.313 37.556 38.000 -0.218 0.000 1.051 26 I HN 0.366 nan 8.210 nan 0.000 0.409 27 A N 0.694 123.387 122.820 -0.212 0.000 1.933 27 A HA -0.156 4.165 4.320 0.001 0.000 0.218 27 A C 2.271 179.841 177.584 -0.024 0.000 1.175 27 A CA 1.411 53.358 52.037 -0.149 0.000 0.628 27 A CB -0.801 18.084 19.000 -0.192 0.000 0.814 27 A HN 0.391 nan 8.150 nan 0.000 0.444 28 L N -0.837 120.373 121.223 -0.022 0.000 2.093 28 L HA -0.147 4.194 4.340 0.001 0.000 0.208 28 L C 2.595 179.471 176.870 0.011 0.000 1.085 28 L CA 1.739 56.581 54.840 0.003 0.000 0.755 28 L CB -0.335 41.722 42.059 -0.002 0.000 0.904 28 L HN 0.403 nan 8.230 nan 0.000 0.435 29 K N 0.506 120.896 120.400 -0.016 0.000 2.097 29 K HA -0.141 4.179 4.320 0.001 0.000 0.205 29 K C 2.155 178.878 176.600 0.204 0.000 1.050 29 K CA 1.042 57.298 56.287 -0.052 0.000 0.938 29 K CB 0.001 32.248 32.500 -0.422 0.000 0.718 29 K HN 0.239 nan 8.250 nan 0.000 0.442 30 L N 0.609 122.025 121.223 0.322 0.000 2.083 30 L HA -0.172 4.169 4.340 0.001 0.000 0.209 30 L C 2.785 179.768 176.870 0.188 0.000 1.083 30 L CA 1.156 56.165 54.840 0.282 0.000 0.752 30 L CB -0.368 41.749 42.059 0.097 0.000 0.899 30 L HN 0.250 nan 8.230 nan 0.000 0.433 31 R N 0.410 120.984 120.500 0.124 0.000 2.081 31 R HA -0.230 4.111 4.340 0.001 0.000 0.235 31 R C 2.174 178.543 176.300 0.114 0.000 1.131 31 R CA 1.968 58.130 56.100 0.102 0.000 0.960 31 R CB -0.132 30.210 30.300 0.070 0.000 0.856 31 R HN 0.447 nan 8.270 nan 0.000 0.436 32 E N 0.136 120.398 120.200 0.104 0.000 2.112 32 E HA -0.126 4.224 4.350 0.001 0.000 0.190 32 E C -0.066 176.615 176.600 0.136 0.000 0.979 32 E CA 1.028 57.484 56.400 0.093 0.000 0.814 32 E CB 0.095 29.822 29.700 0.044 0.000 0.762 32 E HN 0.241 nan 8.360 nan 0.000 0.460 33 D N 2.192 122.712 120.400 0.200 0.000 3.038 33 D HA -0.031 4.609 4.640 0.001 0.000 0.243 33 D C -0.123 176.363 176.300 0.310 0.000 1.245 33 D CA 0.173 54.345 54.000 0.288 0.000 0.871 33 D CB 0.162 41.230 40.800 0.446 0.000 1.089 33 D HN 0.330 nan 8.370 nan 0.000 0.464 34 D N -0.696 119.836 120.400 0.220 0.000 2.352 34 D HA -0.121 4.519 4.640 0.001 0.000 0.232 34 D C 0.983 177.348 176.300 0.109 0.000 1.055 34 D CA 0.337 54.457 54.000 0.201 0.000 0.891 34 D CB 0.067 40.998 40.800 0.217 0.000 0.897 34 D HN 0.302 nan 8.370 nan 0.000 0.529 35 E N -0.718 119.468 120.200 -0.024 0.000 2.318 35 E HA -0.083 4.268 4.350 0.001 0.000 0.193 35 E C 0.071 176.364 176.600 -0.513 0.000 0.998 35 E CA -0.317 55.762 56.400 -0.535 0.000 0.859 35 E CB -0.132 29.298 29.700 -0.450 0.000 0.812 35 E HN 0.333 nan 8.360 nan 0.000 0.492 36 Y N 2.869 122.975 120.300 -0.324 0.000 3.059 36 Y HA -0.237 4.314 4.550 0.001 0.000 0.343 36 Y C 0.472 176.176 175.900 -0.328 0.000 1.273 36 Y CA 0.607 58.475 58.100 -0.387 0.000 1.572 36 Y CB 0.120 38.110 38.460 -0.783 0.000 1.228 36 Y HN 0.032 nan 8.280 nan 0.000 0.610 37 D N 5.456 125.128 120.400 -1.213 0.000 2.697 37 D HA -0.318 4.323 4.640 0.001 0.000 0.235 37 D C 0.088 176.171 176.300 -0.362 0.000 1.167 37 D CA 1.559 55.078 54.000 -0.802 0.000 0.656 37 D CB -1.302 39.033 40.800 -0.775 0.000 1.025 37 D HN 0.944 nan 8.370 nan 0.000 0.419 38 N N -0.125 118.385 118.700 -0.316 0.000 2.725 38 N HA -0.338 4.403 4.740 0.001 0.000 0.251 38 N C -0.271 175.262 175.510 0.038 0.000 1.031 38 N CA 1.253 54.221 53.050 -0.135 0.000 0.720 38 N CB -2.075 36.424 38.487 0.021 0.000 0.930 38 N HN 0.582 nan 8.380 nan 0.000 0.543 39 Y N -3.773 116.502 120.300 -0.041 0.000 4.366 39 Y HA -0.226 4.325 4.550 0.002 0.000 0.236 39 Y C 1.493 177.395 175.900 0.004 0.000 1.142 39 Y CA 0.929 59.029 58.100 -0.000 0.000 2.024 39 Y CB -2.348 36.120 38.460 0.012 0.000 1.621 39 Y HN 0.486 nan 8.280 nan 0.000 0.694 40 I N -0.450 120.141 120.570 0.035 0.000 2.703 40 I HA 0.258 4.429 4.170 0.001 0.000 0.259 40 I C 1.649 177.811 176.117 0.075 0.000 1.151 40 I CA 1.191 62.522 61.300 0.051 0.000 1.470 40 I CB 0.058 38.066 38.000 0.013 0.000 1.112 40 I HN 0.531 nan 8.210 nan 0.000 0.437 41 G N -0.268 108.577 108.800 0.075 0.000 2.661 41 G HA2 -0.266 3.695 3.960 0.001 0.000 0.685 41 G HA3 -0.266 3.695 3.960 0.001 0.000 0.685 41 G C -0.413 174.538 174.900 0.085 0.000 1.298 41 G CA -0.516 44.653 45.100 0.115 0.000 0.855 41 G HN 0.078 nan 8.290 nan 0.000 0.560 42 Y N 1.664 121.936 120.300 -0.046 0.000 2.490 42 Y HA 0.263 4.814 4.550 0.001 0.000 0.281 42 Y C 2.697 178.428 175.900 -0.282 0.000 1.174 42 Y CA 1.336 59.253 58.100 -0.305 0.000 1.295 42 Y CB 0.157 38.112 38.460 -0.842 0.000 1.062 42 Y HN 0.837 nan 8.280 nan 0.000 0.522 43 G N 1.918 110.702 108.800 -0.027 0.000 2.586 43 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 43 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 43 G C -0.498 174.395 174.900 -0.011 0.000 1.216 43 G CA 1.082 46.159 45.100 -0.038 0.000 0.786 43 G HN 0.268 nan 8.290 nan 0.000 0.583 44 P HA -0.111 nan 4.420 nan 0.000 0.214 44 P C 2.179 179.516 177.300 0.062 0.000 1.163 44 P CA 1.193 64.326 63.100 0.055 0.000 0.889 44 P CB -0.455 31.284 31.700 0.065 0.000 0.790 45 V N -0.439 119.508 119.914 0.055 0.000 2.392 45 V HA -0.220 3.901 4.120 0.001 0.000 0.249 45 V C 2.324 178.415 176.094 -0.005 0.000 1.059 45 V CA 1.647 63.969 62.300 0.037 0.000 1.051 45 V CB -1.131 30.723 31.823 0.052 0.000 0.658 45 V HN -0.002 nan 8.190 nan 0.000 0.455 46 L N -1.124 120.076 121.223 -0.038 0.000 2.109 46 L HA -0.095 4.245 4.340 0.001 0.000 0.207 46 L C 2.477 179.383 176.870 0.060 0.000 1.086 46 L CA 1.141 55.955 54.840 -0.044 0.000 0.760 46 L CB -0.566 41.418 42.059 -0.125 0.000 0.910 46 L HN 0.230 nan 8.230 nan 0.000 0.437 47 V N -0.097 119.872 119.914 0.091 0.000 2.358 47 V HA -0.273 3.848 4.120 0.001 0.000 0.246 47 V C 2.684 178.951 176.094 0.290 0.000 1.047 47 V CA 1.672 64.092 62.300 0.200 0.000 1.035 47 V CB -0.564 31.339 31.823 0.133 0.000 0.658 47 V HN 0.427 nan 8.190 nan 0.000 0.452 48 R N -0.525 120.098 120.500 0.205 0.000 2.083 48 R HA -0.194 4.147 4.340 0.001 0.000 0.237 48 R C 2.294 178.641 176.300 0.078 0.000 1.137 48 R CA 1.826 58.062 56.100 0.227 0.000 0.951 48 R CB -0.417 29.923 30.300 0.067 0.000 0.851 48 R HN 0.410 nan 8.270 nan 0.000 0.434 49 L N 0.781 121.983 121.223 -0.035 0.000 1.990 49 L HA -0.162 4.179 4.340 0.001 0.000 0.213 49 L C 2.268 179.101 176.870 -0.061 0.000 1.072 49 L CA 2.342 57.075 54.840 -0.177 0.000 0.755 49 L CB -1.052 40.880 42.059 -0.211 0.000 0.889 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 A N -0.389 122.502 122.820 0.119 0.000 1.917 50 A HA -0.290 4.031 4.320 0.001 0.000 0.219 50 A C 2.268 180.023 177.584 0.284 0.000 1.182 50 A CA 2.023 54.188 52.037 0.213 0.000 0.633 50 A CB -1.457 17.726 19.000 0.305 0.000 0.819 50 A HN 0.846 nan 8.150 nan 0.000 0.448 51 W N -0.074 121.373 121.300 0.245 0.000 2.381 51 W HA -0.159 4.501 4.660 0.001 0.000 0.301 51 W C 1.757 178.445 176.519 0.283 0.000 1.205 51 W CA 1.638 59.159 57.345 0.294 0.000 1.285 51 W CB -0.787 28.905 29.460 0.387 0.000 1.133 51 W HN 0.584 nan 8.180 nan 0.000 0.521 52 H N 1.306 120.097 119.070 -0.464 0.000 2.389 52 H HA -0.154 4.403 4.556 0.002 0.000 0.299 52 H C 2.226 177.365 175.328 -0.314 0.000 1.081 52 H CA 2.025 57.715 56.048 -0.597 0.000 1.345 52 H CB 0.083 29.567 29.762 -0.464 0.000 1.393 52 H HN 0.271 nan 8.280 nan 0.000 0.520 53 I N -1.447 119.069 120.570 -0.090 0.000 2.676 53 I HA -0.063 4.108 4.170 0.001 0.000 0.259 53 I C 1.858 178.009 176.117 0.057 0.000 1.194 53 I CA 1.080 62.377 61.300 -0.006 0.000 1.473 53 I CB 0.005 38.027 38.000 0.037 0.000 1.096 53 I HN -0.098 nan 8.210 nan 0.000 0.443 54 S N 0.821 116.548 115.700 0.045 0.000 2.492 54 S HA 0.261 4.732 4.470 0.001 0.000 0.218 54 S C 1.891 176.563 174.600 0.119 0.000 1.016 54 S CA 0.511 58.766 58.200 0.092 0.000 0.916 54 S CB 0.025 63.300 63.200 0.125 0.000 0.791 54 S HN 0.672 nan 8.310 nan 0.000 0.513 55 G N 1.837 110.617 108.800 -0.033 0.000 2.920 55 G HA2 -0.039 3.922 3.960 0.001 0.000 0.208 55 G HA3 -0.039 3.922 3.960 0.001 0.000 0.208 55 G C 1.245 176.149 174.900 0.005 0.000 1.159 55 G CA 0.988 46.066 45.100 -0.036 0.000 0.784 55 G HN 0.580 nan 8.290 nan 0.000 0.535 56 T N -3.579 110.990 114.554 0.025 0.000 3.113 56 T HA -0.011 4.340 4.350 0.001 0.000 0.256 56 T C 0.880 175.657 174.700 0.129 0.000 1.131 56 T CA -0.690 61.441 62.100 0.052 0.000 1.074 56 T CB -0.085 68.823 68.868 0.066 0.000 0.944 56 T HN 0.210 nan 8.240 nan 0.000 0.516 57 W N 2.912 124.204 121.300 -0.012 0.000 2.231 57 W HA 0.324 4.984 4.660 0.001 0.000 0.341 57 W C -0.407 176.087 176.519 -0.042 0.000 1.298 57 W CA -0.037 57.304 57.345 -0.006 0.000 1.266 57 W CB 0.314 29.783 29.460 0.015 0.000 1.172 57 W HN 0.019 nan 8.180 nan 0.000 0.568 58 D N 4.930 124.884 120.400 -0.744 0.000 2.440 58 D HA 0.063 4.703 4.640 0.001 0.000 0.252 58 D C 0.946 176.506 176.300 -1.234 0.000 1.180 58 D CA -0.371 53.188 54.000 -0.735 0.000 0.894 58 D CB 1.002 41.609 40.800 -0.321 0.000 1.111 58 D HN 0.563 nan 8.370 nan 0.000 0.544 59 K N 1.816 121.343 120.400 -1.456 0.000 2.286 59 K HA -0.198 4.123 4.320 0.001 0.000 0.203 59 K C 0.867 177.033 176.600 -0.723 0.000 1.045 59 K CA 1.350 56.848 56.287 -1.315 0.000 0.935 59 K CB -0.187 31.821 32.500 -0.820 0.000 0.737 59 K HN 0.411 nan 8.250 nan 0.000 0.460 60 H N 1.178 119.998 119.070 -0.416 0.000 2.363 60 H HA -0.059 4.498 4.556 0.001 0.000 0.301 60 H C 0.898 176.106 175.328 -0.200 0.000 1.074 60 H CA 1.537 57.438 56.048 -0.245 0.000 1.354 60 H CB 0.087 29.733 29.762 -0.193 0.000 1.397 60 H HN 0.629 nan 8.280 nan 0.000 0.516 61 D N -1.827 118.510 120.400 -0.105 0.000 2.513 61 D HA 0.031 4.671 4.640 0.001 0.000 0.222 61 D C 0.141 176.380 176.300 -0.100 0.000 1.210 61 D CA -0.243 53.707 54.000 -0.082 0.000 0.825 61 D CB -0.319 40.450 40.800 -0.053 0.000 1.037 61 D HN 0.085 nan 8.370 nan 0.000 0.506 62 N N 0.169 118.754 118.700 -0.193 0.000 2.732 62 N HA -0.195 4.546 4.740 0.001 0.000 0.250 62 N C -0.491 175.098 175.510 0.132 0.000 1.097 62 N CA 1.439 54.482 53.050 -0.012 0.000 0.812 62 N CB -1.601 36.945 38.487 0.098 0.000 1.148 62 N HN 0.634 nan 8.380 nan 0.000 0.572 63 T N -3.266 111.295 114.554 0.011 0.000 2.816 63 T HA 0.614 4.965 4.350 0.001 0.000 0.282 63 T C 1.260 176.063 174.700 0.171 0.000 0.993 63 T CA 0.219 62.394 62.100 0.125 0.000 0.994 63 T CB 1.451 70.350 68.868 0.053 0.000 1.025 63 T HN 1.035 nan 8.240 nan 0.000 0.529 64 G N -0.099 108.836 108.800 0.225 0.000 2.598 64 G HA2 0.348 4.309 3.960 0.001 0.000 0.244 64 G HA3 0.348 4.309 3.960 0.001 0.000 0.244 64 G C 0.382 175.510 174.900 0.379 0.000 1.302 64 G CA 0.061 45.312 45.100 0.252 0.000 0.903 64 G HN 2.781 nan 8.290 nan 0.000 0.575 65 G N -2.691 106.312 108.800 0.340 0.000 2.781 65 G HA2 0.294 4.255 3.960 0.001 0.000 0.683 65 G HA3 0.294 4.255 3.960 0.001 0.000 0.683 65 G C 1.220 176.196 174.900 0.127 0.000 1.390 65 G CA 1.160 46.385 45.100 0.208 0.000 0.850 65 G HN 2.496 nan 8.290 nan 0.000 0.557 66 S N -0.989 114.752 115.700 0.070 0.000 2.481 66 S HA -0.099 4.372 4.470 0.001 0.000 0.231 66 S C 1.878 176.543 174.600 0.108 0.000 0.996 66 S CA 1.771 60.035 58.200 0.107 0.000 0.942 66 S CB -0.296 62.953 63.200 0.083 0.000 0.768 66 S HN 1.358 nan 8.310 nan 0.000 0.520 67 Y N 2.890 123.131 120.300 -0.098 0.000 2.069 67 Y HA -0.085 4.466 4.550 0.001 0.000 0.278 67 Y C 2.330 178.177 175.900 -0.089 0.000 1.175 67 Y CA 1.735 59.746 58.100 -0.149 0.000 1.134 67 Y CB -0.935 37.321 38.460 -0.341 0.000 0.965 67 Y HN 0.366 nan 8.280 nan 0.000 0.498 68 G N -1.420 107.451 108.800 0.120 0.000 2.920 68 G HA2 0.196 4.157 3.960 0.001 0.000 0.208 68 G HA3 0.196 4.157 3.960 0.001 0.000 0.208 68 G C 1.252 176.214 174.900 0.103 0.000 1.159 68 G CA 0.268 45.426 45.100 0.098 0.000 0.784 68 G HN 0.902 nan 8.290 nan 0.000 0.535 69 G N 0.690 109.567 108.800 0.128 0.000 2.296 69 G HA2 -0.354 3.606 3.960 0.001 0.000 0.282 69 G HA3 -0.354 3.606 3.960 0.001 0.000 0.282 69 G C 1.327 176.369 174.900 0.236 0.000 1.014 69 G CA 1.547 46.771 45.100 0.206 0.000 0.812 69 G HN 1.079 nan 8.290 nan 0.000 0.508 70 T N -3.271 111.448 114.554 0.276 0.000 2.946 70 T HA -0.249 4.102 4.350 0.001 0.000 0.271 70 T C 1.842 176.714 174.700 0.287 0.000 1.104 70 T CA 1.636 63.941 62.100 0.341 0.000 1.114 70 T CB -0.252 68.855 68.868 0.397 0.000 0.867 70 T HN 0.812 nan 8.240 nan 0.000 0.513 71 Y N 3.460 123.881 120.300 0.202 0.000 2.365 71 Y HA -0.189 4.362 4.550 0.001 0.000 0.287 71 Y C 2.481 178.434 175.900 0.088 0.000 1.162 71 Y CA 1.452 59.634 58.100 0.138 0.000 1.260 71 Y CB -0.383 38.081 38.460 0.007 0.000 0.976 71 Y HN 0.313 nan 8.280 nan 0.000 0.548 72 R N -0.745 119.734 120.500 -0.036 0.000 2.285 72 R HA -0.074 4.267 4.340 0.001 0.000 0.213 72 R C -0.516 175.494 176.300 -0.484 0.000 1.068 72 R CA 0.350 56.261 56.100 -0.314 0.000 1.004 72 R CB -0.787 29.409 30.300 -0.173 0.000 0.873 72 R HN 0.206 nan 8.270 nan 0.000 0.467 73 F N 1.344 121.240 119.950 -0.091 0.000 2.377 73 F HA 0.301 4.829 4.527 0.002 0.000 0.328 73 F C 1.340 177.083 175.800 -0.094 0.000 1.094 73 F CA -1.188 56.762 58.000 -0.083 0.000 1.093 73 F CB 1.039 40.038 39.000 -0.002 0.000 1.214 73 F HN -0.344 nan 8.300 nan 0.000 0.518 74 K N 1.281 121.755 120.400 0.124 0.000 2.032 74 K HA -0.236 4.085 4.320 0.001 0.000 0.218 74 K C 1.979 178.651 176.600 0.120 0.000 1.054 74 K CA 1.549 57.889 56.287 0.088 0.000 0.941 74 K CB -0.381 32.154 32.500 0.059 0.000 0.720 74 K HN 0.574 nan 8.250 nan 0.000 0.449 75 K N 0.709 121.173 120.400 0.106 0.000 1.998 75 K HA -0.299 4.022 4.320 0.001 0.000 0.228 75 K C 2.148 178.808 176.600 0.100 0.000 1.053 75 K CA 2.434 58.774 56.287 0.087 0.000 0.988 75 K CB -0.345 32.200 32.500 0.075 0.000 0.735 75 K HN 0.312 nan 8.250 nan 0.000 0.448 76 E N -0.629 119.651 120.200 0.133 0.000 2.038 76 E HA -0.222 4.129 4.350 0.001 0.000 0.195 76 E C 2.033 178.699 176.600 0.110 0.000 1.000 76 E CA 1.554 58.042 56.400 0.146 0.000 0.803 76 E CB -0.278 29.549 29.700 0.212 0.000 0.750 76 E HN 0.370 nan 8.360 nan 0.000 0.448 77 F N 1.714 121.530 119.950 -0.223 0.000 2.202 77 F HA -0.183 4.345 4.527 0.001 0.000 0.301 77 F C 1.678 177.388 175.800 -0.151 0.000 1.082 77 F CA 1.441 59.174 58.000 -0.444 0.000 1.313 77 F CB -0.025 38.614 39.000 -0.601 0.000 1.024 77 F HN 0.069 nan 8.300 nan 0.000 0.495 78 N N 0.288 118.995 118.700 0.013 0.000 2.398 78 N HA -0.068 4.673 4.740 0.001 0.000 0.188 78 N C -0.170 175.329 175.510 -0.019 0.000 1.122 78 N CA 0.343 53.382 53.050 -0.019 0.000 0.866 78 N CB -0.698 37.822 38.487 0.055 0.000 0.970 78 N HN 0.267 nan 8.380 nan 0.000 0.462 79 D N 1.735 122.137 120.400 0.004 0.000 2.531 79 D HA -0.015 4.625 4.640 0.001 0.000 0.239 79 D C -1.399 174.908 176.300 0.012 0.000 1.144 79 D CA -1.456 52.558 54.000 0.023 0.000 0.869 79 D CB 1.278 42.105 40.800 0.045 0.000 1.160 79 D HN 0.029 nan 8.370 nan 0.000 0.484 80 P HA -0.120 nan 4.420 nan 0.000 0.216 80 P C 1.083 178.412 177.300 0.047 0.000 1.150 80 P CA 1.025 64.140 63.100 0.024 0.000 0.843 80 P CB 0.147 31.863 31.700 0.028 0.000 0.787 81 S N -0.862 114.875 115.700 0.061 0.000 2.507 81 S HA -0.048 4.422 4.470 0.001 0.000 0.235 81 S C 1.299 176.021 174.600 0.203 0.000 0.988 81 S CA 0.773 59.038 58.200 0.109 0.000 0.944 81 S CB -0.726 62.497 63.200 0.038 0.000 0.762 81 S HN 0.226 nan 8.310 nan 0.000 0.526 82 N N 1.404 120.179 118.700 0.125 0.000 2.235 82 N HA 0.295 5.036 4.740 0.001 0.000 0.209 82 N C 0.097 175.590 175.510 -0.028 0.000 1.122 82 N CA -0.027 53.083 53.050 0.101 0.000 0.845 82 N CB 0.154 38.711 38.487 0.115 0.000 1.004 82 N HN 0.318 nan 8.380 nan 0.000 0.499 83 A N -0.098 122.714 122.820 -0.014 0.000 2.546 83 A HA 0.431 4.751 4.320 0.001 0.000 0.243 83 A C 1.498 179.049 177.584 -0.055 0.000 1.063 83 A CA 0.912 52.921 52.037 -0.045 0.000 0.757 83 A CB -0.271 18.725 19.000 -0.008 0.000 0.991 83 A HN 0.452 nan 8.150 nan 0.000 0.503 84 G N 1.026 109.782 108.800 -0.073 0.000 2.258 84 G HA2 -0.265 3.696 3.960 0.001 0.000 0.233 84 G HA3 -0.265 3.696 3.960 0.001 0.000 0.233 84 G C 0.896 175.765 174.900 -0.052 0.000 1.006 84 G CA 0.407 45.466 45.100 -0.069 0.000 0.620 84 G HN 0.786 nan 8.290 nan 0.000 0.511 85 L N 1.968 123.139 121.223 -0.088 0.000 2.275 85 L HA -0.088 4.252 4.340 0.001 0.000 0.215 85 L C 3.198 180.103 176.870 0.058 0.000 1.119 85 L CA 1.735 56.529 54.840 -0.076 0.000 0.790 85 L CB -0.443 41.502 42.059 -0.190 0.000 0.919 85 L HN 0.580 nan 8.230 nan 0.000 0.443 86 Q N -0.146 119.664 119.800 0.018 0.000 2.234 86 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 86 Q C 1.249 177.427 176.000 0.297 0.000 0.980 86 Q CA 1.400 57.313 55.803 0.184 0.000 0.869 86 Q CB -0.770 28.006 28.738 0.063 0.000 0.912 86 Q HN 0.571 nan 8.270 nan 0.000 0.436 87 N N 1.067 119.882 118.700 0.192 0.000 2.331 87 N HA -0.058 4.683 4.740 0.001 0.000 0.180 87 N C 1.867 177.505 175.510 0.213 0.000 1.019 87 N CA 1.349 54.529 53.050 0.217 0.000 0.881 87 N CB -0.293 38.306 38.487 0.187 0.000 0.972 87 N HN 0.534 nan 8.380 nan 0.000 0.435 88 G N -0.151 108.748 108.800 0.165 0.000 2.494 88 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 88 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 88 G C 1.292 176.311 174.900 0.199 0.000 1.140 88 G CA -0.163 44.998 45.100 0.102 0.000 0.801 88 G HN 0.197 nan 8.290 nan 0.000 0.536 89 F N 1.761 121.799 119.950 0.147 0.000 2.075 89 F HA 0.043 4.571 4.527 0.001 0.000 0.297 89 F C 2.624 178.540 175.800 0.193 0.000 1.113 89 F CA 1.669 59.814 58.000 0.241 0.000 1.218 89 F CB -0.142 39.116 39.000 0.432 0.000 0.984 89 F HN 0.017 nan 8.300 nan 0.000 0.472 90 K N -0.654 119.921 120.400 0.290 0.000 2.103 90 K HA -0.237 4.084 4.320 0.001 0.000 0.207 90 K C 2.060 178.629 176.600 -0.051 0.000 1.048 90 K CA 1.924 58.266 56.287 0.090 0.000 0.930 90 K CB -0.690 31.911 32.500 0.169 0.000 0.716 90 K HN 0.356 nan 8.250 nan 0.000 0.444 91 F N 1.402 121.209 119.950 -0.239 0.000 2.126 91 F HA -0.172 4.356 4.527 0.001 0.000 0.299 91 F C 1.574 177.182 175.800 -0.319 0.000 1.096 91 F CA 1.405 59.142 58.000 -0.439 0.000 1.255 91 F CB -0.015 38.544 39.000 -0.734 0.000 0.997 91 F HN -0.099 nan 8.300 nan 0.000 0.479 92 L N -0.485 120.729 121.223 -0.014 0.000 2.240 92 L HA -0.111 4.229 4.340 0.001 0.000 0.211 92 L C 2.510 179.252 176.870 -0.212 0.000 1.106 92 L CA 1.075 55.861 54.840 -0.090 0.000 0.793 92 L CB -1.101 40.971 42.059 0.021 0.000 0.927 92 L HN 0.093 nan 8.230 nan 0.000 0.446 93 E N 1.037 121.050 120.200 -0.312 0.000 2.095 93 E HA -0.228 4.123 4.350 0.001 0.000 0.212 93 E C -0.414 176.082 176.600 -0.173 0.000 1.044 93 E CA 2.183 58.406 56.400 -0.295 0.000 0.857 93 E CB -1.573 27.917 29.700 -0.350 0.000 0.764 93 E HN 0.472 nan 8.360 nan 0.000 0.462 94 P HA -0.058 nan 4.420 nan 0.000 0.219 94 P C 1.590 178.813 177.300 -0.128 0.000 1.146 94 P CA 1.290 64.290 63.100 -0.167 0.000 0.808 94 P CB -0.247 31.324 31.700 -0.216 0.000 0.779 95 I N -0.982 119.508 120.570 -0.134 0.000 2.233 95 I HA -0.210 3.961 4.170 0.001 0.000 0.243 95 I C 2.775 178.945 176.117 0.088 0.000 1.093 95 I CA 1.284 62.565 61.300 -0.031 0.000 1.380 95 I CB -0.824 37.114 38.000 -0.103 0.000 1.067 95 I HN 0.018 nan 8.210 nan 0.000 0.413 96 H N 0.328 119.322 119.070 -0.127 0.000 2.422 96 H HA -0.192 4.364 4.556 0.001 0.000 0.298 96 H C 2.418 177.661 175.328 -0.143 0.000 1.098 96 H CA 1.141 57.097 56.048 -0.152 0.000 1.315 96 H CB 0.329 29.979 29.762 -0.186 0.000 1.382 96 H HN 0.024 nan 8.280 nan 0.000 0.523 97 K N 0.352 120.722 120.400 -0.050 0.000 2.057 97 K HA -0.147 4.174 4.320 0.001 0.000 0.207 97 K C 1.987 178.485 176.600 -0.171 0.000 1.049 97 K CA 1.507 57.713 56.287 -0.135 0.000 0.931 97 K CB -0.237 32.185 32.500 -0.129 0.000 0.714 97 K HN 0.520 nan 8.250 nan 0.000 0.440 98 E N -1.586 118.505 120.200 -0.181 0.000 2.150 98 E HA -0.058 4.292 4.350 0.001 0.000 0.193 98 E C -0.437 175.738 176.600 -0.708 0.000 0.985 98 E CA 0.932 57.065 56.400 -0.445 0.000 0.814 98 E CB 0.148 29.557 29.700 -0.485 0.000 0.752 98 E HN 0.418 nan 8.360 nan 0.000 0.466 99 F N -0.322 119.487 119.950 -0.235 0.000 2.660 99 F HA 0.277 4.805 4.527 0.001 0.000 0.352 99 F C -1.976 173.467 175.800 -0.595 0.000 1.257 99 F CA -2.139 55.583 58.000 -0.463 0.000 1.200 99 F CB 1.585 40.171 39.000 -0.689 0.000 1.473 99 F HN -0.059 nan 8.300 nan 0.000 0.561 100 P HA -0.132 nan 4.420 nan 0.000 0.226 100 P C 1.275 178.504 177.300 -0.119 0.000 1.153 100 P CA 1.113 64.081 63.100 -0.219 0.000 0.777 100 P CB -0.083 31.517 31.700 -0.167 0.000 0.794 101 W N -0.730 120.609 121.300 0.065 0.000 3.180 101 W HA 0.315 4.975 4.660 0.001 0.000 0.254 101 W C 0.324 176.908 176.519 0.108 0.000 1.318 101 W CA -0.673 56.709 57.345 0.061 0.000 1.608 101 W CB -0.981 28.501 29.460 0.036 0.000 1.124 101 W HN -0.115 nan 8.180 nan 0.000 0.694 102 I N 3.477 123.891 120.570 -0.260 0.000 2.472 102 I HA 0.121 4.292 4.170 0.001 0.000 0.290 102 I C 1.070 177.232 176.117 0.075 0.000 1.016 102 I CA -0.256 60.970 61.300 -0.123 0.000 1.348 102 I CB 1.309 38.970 38.000 -0.564 0.000 1.417 102 I HN -0.092 nan 8.210 nan 0.000 0.521 103 S N 4.172 119.941 115.700 0.114 0.000 2.600 103 S HA 0.178 4.649 4.470 0.001 0.000 0.265 103 S C 0.969 175.458 174.600 -0.185 0.000 1.325 103 S CA -0.317 57.891 58.200 0.014 0.000 1.002 103 S CB 1.532 64.725 63.200 -0.011 0.000 0.921 103 S HN 0.732 nan 8.310 nan 0.000 0.554 104 S N 1.601 117.151 115.700 -0.251 0.000 2.348 104 S HA 0.011 4.482 4.470 0.001 0.000 0.221 104 S C 2.170 176.296 174.600 -0.790 0.000 1.033 104 S CA 1.229 59.038 58.200 -0.650 0.000 1.010 104 S CB -1.273 61.620 63.200 -0.513 0.000 0.891 104 S HN 0.962 nan 8.310 nan 0.000 0.442 105 G N 1.596 110.190 108.800 -0.343 0.000 2.450 105 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 105 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 105 G C 1.006 175.892 174.900 -0.024 0.000 1.130 105 G CA 1.116 46.147 45.100 -0.115 0.000 0.760 105 G HN 0.371 nan 8.290 nan 0.000 0.557 106 D N -0.151 120.245 120.400 -0.006 0.000 2.117 106 D HA -0.074 4.567 4.640 0.001 0.000 0.198 106 D C 2.359 178.758 176.300 0.164 0.000 0.982 106 D CA 0.437 54.602 54.000 0.275 0.000 0.828 106 D CB -0.289 40.769 40.800 0.430 0.000 0.967 106 D HN 0.238 nan 8.370 nan 0.000 0.464 107 L N -0.068 121.058 121.223 -0.160 0.000 2.017 107 L HA -0.121 4.220 4.340 0.001 0.000 0.208 107 L C 1.894 178.711 176.870 -0.089 0.000 1.073 107 L CA 1.543 56.210 54.840 -0.287 0.000 0.745 107 L CB -0.625 41.075 42.059 -0.597 0.000 0.894 107 L HN -0.100 nan 8.230 nan 0.000 0.432 108 F N -0.097 119.838 119.950 -0.025 0.000 2.186 108 F HA -0.133 4.395 4.527 0.001 0.000 0.299 108 F C 2.896 178.716 175.800 0.033 0.000 1.090 108 F CA 1.089 59.094 58.000 0.009 0.000 1.307 108 F CB -1.730 37.297 39.000 0.045 0.000 1.019 108 F HN 0.356 nan 8.300 nan 0.000 0.489 109 S N 0.017 115.889 115.700 0.288 0.000 2.414 109 S HA -0.106 4.365 4.470 0.001 0.000 0.227 109 S C 1.985 176.666 174.600 0.135 0.000 1.022 109 S CA 0.674 59.031 58.200 0.261 0.000 0.958 109 S CB -0.950 62.459 63.200 0.349 0.000 0.797 109 S HN 0.265 nan 8.310 nan 0.000 0.493 110 L N 2.826 124.019 121.223 -0.050 0.000 2.131 110 L HA 0.200 4.540 4.340 0.001 0.000 0.210 110 L C 2.349 179.076 176.870 -0.238 0.000 1.092 110 L CA 1.791 56.367 54.840 -0.440 0.000 0.759 110 L CB -1.360 40.262 42.059 -0.729 0.000 0.903 110 L HN 0.383 nan 8.230 nan 0.000 0.435 111 G N -1.014 107.720 108.800 -0.111 0.000 2.418 111 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 111 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 111 G C 1.522 176.405 174.900 -0.028 0.000 1.158 111 G CA 0.588 45.635 45.100 -0.088 0.000 0.771 111 G HN 0.586 nan 8.290 nan 0.000 0.545 112 G N 0.590 109.448 108.800 0.097 0.000 2.459 112 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 112 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 112 G C 1.805 176.868 174.900 0.272 0.000 1.183 112 G CA 1.397 46.651 45.100 0.256 0.000 0.776 112 G HN 0.318 nan 8.290 nan 0.000 0.552 113 V N 1.086 121.154 119.914 0.256 0.000 2.287 113 V HA -0.209 3.912 4.120 0.001 0.000 0.248 113 V C 3.188 179.346 176.094 0.107 0.000 1.053 113 V CA 2.432 64.882 62.300 0.249 0.000 1.027 113 V CB -1.083 30.882 31.823 0.237 0.000 0.646 113 V HN 0.429 nan 8.190 nan 0.000 0.447 114 T N 0.463 114.977 114.554 -0.065 0.000 2.684 114 T HA -0.196 4.154 4.350 0.001 0.000 0.267 114 T C 2.101 176.679 174.700 -0.202 0.000 1.036 114 T CA 1.685 63.591 62.100 -0.323 0.000 1.148 114 T CB -0.561 67.899 68.868 -0.679 0.000 0.863 114 T HN 0.582 nan 8.240 nan 0.000 0.436 115 A N 1.365 124.104 122.820 -0.134 0.000 1.869 115 A HA -0.145 4.176 4.320 0.001 0.000 0.218 115 A C 2.625 180.157 177.584 -0.087 0.000 1.203 115 A CA 2.104 54.082 52.037 -0.099 0.000 0.638 115 A CB -1.349 17.612 19.000 -0.064 0.000 0.831 115 A HN 0.335 nan 8.150 nan 0.000 0.450 116 V N 0.121 119.974 119.914 -0.102 0.000 2.252 116 V HA -0.380 3.740 4.120 0.001 0.000 0.249 116 V C 2.699 178.631 176.094 -0.270 0.000 1.056 116 V CA 2.493 64.636 62.300 -0.263 0.000 1.022 116 V CB -1.100 30.497 31.823 -0.377 0.000 0.641 116 V HN 0.679 nan 8.190 nan 0.000 0.445 117 Q N -0.789 118.935 119.800 -0.128 0.000 2.167 117 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 117 Q C 2.253 178.248 176.000 -0.008 0.000 0.970 117 Q CA 1.146 56.917 55.803 -0.053 0.000 0.855 117 Q CB -0.189 28.627 28.738 0.129 0.000 0.911 117 Q HN 0.628 nan 8.270 nan 0.000 0.438 118 E N 0.389 120.579 120.200 -0.017 0.000 2.274 118 E HA -0.052 4.299 4.350 0.001 0.000 0.194 118 E C 1.317 177.920 176.600 0.006 0.000 0.996 118 E CA 0.741 57.142 56.400 0.001 0.000 0.840 118 E CB 0.045 29.726 29.700 -0.033 0.000 0.772 118 E HN 0.428 nan 8.360 nan 0.000 0.491 119 M N 0.042 119.634 119.600 -0.014 0.000 2.608 119 M HA 0.025 4.506 4.480 0.001 0.000 0.224 119 M C -0.169 176.156 176.300 0.042 0.000 1.204 119 M CA 0.333 55.649 55.300 0.026 0.000 0.984 119 M CB 0.116 32.746 32.600 0.050 0.000 1.691 119 M HN -0.035 nan 8.290 nan 0.000 0.469 120 Q N -1.817 117.987 119.800 0.007 0.000 2.385 120 Q HA -0.133 4.208 4.340 0.001 0.000 0.215 120 Q C 0.573 176.527 176.000 -0.078 0.000 0.671 120 Q CA 0.387 56.204 55.803 0.024 0.000 1.335 120 Q CB -1.955 26.844 28.738 0.100 0.000 1.425 120 Q HN 0.758 nan 8.270 nan 0.000 0.781 121 G N 0.883 109.491 108.800 -0.319 0.000 2.489 121 G HA2 0.476 4.437 3.960 0.001 0.000 0.271 121 G HA3 0.476 4.437 3.960 0.001 0.000 0.271 121 G C -2.233 172.202 174.900 -0.776 0.000 1.427 121 G CA -0.402 44.152 45.100 -0.911 0.000 1.057 121 G HN 0.081 nan 8.290 nan 0.000 0.532 122 P HA 0.331 nan 4.420 nan 0.000 0.280 122 P C -0.848 176.298 177.300 -0.256 0.000 1.272 122 P CA -0.810 62.009 63.100 -0.468 0.000 0.819 122 P CB 1.056 32.519 31.700 -0.395 0.000 1.122 123 K N 0.997 121.337 120.400 -0.100 0.000 2.298 123 K HA 0.333 4.654 4.320 0.001 0.000 0.280 123 K C 0.041 176.640 176.600 -0.002 0.000 1.032 123 K CA -0.224 56.050 56.287 -0.022 0.000 0.958 123 K CB 0.117 32.616 32.500 -0.001 0.000 0.978 123 K HN 0.421 nan 8.250 nan 0.000 0.472 124 I N 5.527 126.136 120.570 0.065 0.000 2.382 124 I HA 0.233 4.404 4.170 0.001 0.000 0.285 124 I C -2.254 173.943 176.117 0.133 0.000 1.007 124 I CA -2.729 58.642 61.300 0.117 0.000 1.142 124 I CB 1.165 39.306 38.000 0.235 0.000 1.289 124 I HN 0.122 nan 8.210 nan 0.000 0.453 125 P HA 0.070 nan 4.420 nan 0.000 0.268 125 P C -1.003 176.357 177.300 0.100 0.000 1.205 125 P CA 0.159 63.269 63.100 0.017 0.000 0.771 125 P CB 0.617 32.271 31.700 -0.076 0.000 0.858 126 W N 4.040 125.268 121.300 -0.121 0.000 3.032 126 W HA 0.520 5.181 4.660 0.002 0.000 0.335 126 W C -1.173 175.212 176.519 -0.223 0.000 1.154 126 W CA -0.770 56.528 57.345 -0.079 0.000 1.204 126 W CB 1.759 31.314 29.460 0.159 0.000 1.416 126 W HN 0.204 nan 8.180 nan 0.000 0.521 127 R N 3.910 123.701 120.500 -1.182 0.000 2.637 127 R HA 0.606 4.947 4.340 0.001 0.000 0.291 127 R C -0.150 175.023 176.300 -1.879 0.000 0.963 127 R CA -0.748 54.545 56.100 -1.345 0.000 0.901 127 R CB 1.258 30.881 30.300 -1.127 0.000 1.160 127 R HN 0.672 nan 8.270 nan 0.000 0.457 128 C N -0.765 117.709 119.300 -1.378 0.000 2.365 128 C HA 0.930 5.391 4.460 0.001 0.000 0.374 128 C C 1.385 176.224 174.990 -0.252 0.000 1.318 128 C CA 0.477 58.978 59.018 -0.862 0.000 2.239 128 C CB 0.579 27.982 27.740 -0.561 0.000 2.144 128 C HN 1.031 nan 8.230 nan 0.000 0.581 129 G N 0.095 108.882 108.800 -0.022 0.000 2.296 129 G HA2 -0.091 3.869 3.960 0.001 0.000 0.188 129 G HA3 -0.091 3.869 3.960 0.001 0.000 0.188 129 G C 0.068 174.923 174.900 -0.076 0.000 1.000 129 G CA -0.268 44.846 45.100 0.023 0.000 0.672 129 G HN 0.941 nan 8.290 nan 0.000 0.483 130 R N 0.047 120.461 120.500 -0.144 0.000 2.734 130 R HA 0.502 4.843 4.340 0.001 0.000 0.266 130 R C -0.369 175.617 176.300 -0.523 0.000 1.044 130 R CA 0.217 56.067 56.100 -0.416 0.000 1.128 130 R CB 1.119 31.269 30.300 -0.251 0.000 1.010 130 R HN 0.104 nan 8.270 nan 0.000 0.461 131 V N 2.212 121.497 119.914 -1.050 0.000 2.577 131 V HA 0.094 4.215 4.120 0.001 0.000 0.303 131 V C -0.777 175.096 176.094 -0.368 0.000 1.042 131 V CA -1.069 60.892 62.300 -0.565 0.000 0.872 131 V CB 1.954 33.534 31.823 -0.405 0.000 0.998 131 V HN 0.679 nan 8.190 nan 0.000 0.423 132 D N 3.139 123.458 120.400 -0.136 0.000 2.488 132 D HA 0.351 4.992 4.640 0.001 0.000 0.238 132 D C 0.564 176.911 176.300 0.077 0.000 1.138 132 D CA 0.545 54.531 54.000 -0.023 0.000 0.873 132 D CB 0.962 41.764 40.800 0.003 0.000 1.183 132 D HN 0.792 nan 8.370 nan 0.000 0.458 133 T N -1.105 113.555 114.554 0.176 0.000 2.942 133 T HA 0.683 5.033 4.350 0.001 0.000 0.289 133 T C -2.737 172.166 174.700 0.339 0.000 1.044 133 T CA -2.266 59.980 62.100 0.243 0.000 1.023 133 T CB 1.780 70.806 68.868 0.263 0.000 1.123 133 T HN -0.063 nan 8.240 nan 0.000 0.512 134 P HA 0.198 nan 4.420 nan 0.000 0.270 134 P C 0.859 178.042 177.300 -0.194 0.000 1.223 134 P CA -0.259 62.905 63.100 0.106 0.000 0.785 134 P CB 0.455 32.169 31.700 0.024 0.000 0.923 135 E N 1.344 121.053 120.200 -0.818 0.000 2.147 135 E HA -0.283 4.067 4.350 0.001 0.000 0.199 135 E C 1.072 177.314 176.600 -0.596 0.000 1.005 135 E CA 1.703 57.171 56.400 -1.553 0.000 0.810 135 E CB -0.172 28.801 29.700 -1.213 0.000 0.736 135 E HN 0.513 nan 8.360 nan 0.000 0.460 136 D N -0.673 119.554 120.400 -0.289 0.000 2.378 136 D HA -0.128 4.512 4.640 0.001 0.000 0.222 136 D C 1.557 177.832 176.300 -0.043 0.000 0.980 136 D CA 1.397 55.320 54.000 -0.128 0.000 0.907 136 D CB -0.288 40.466 40.800 -0.077 0.000 0.899 136 D HN 0.270 nan 8.370 nan 0.000 0.527 137 T N -2.812 111.739 114.554 -0.005 0.000 3.081 137 T HA 0.017 4.368 4.350 0.001 0.000 0.250 137 T C 0.908 175.683 174.700 0.124 0.000 1.100 137 T CA -0.221 61.934 62.100 0.092 0.000 1.038 137 T CB -0.466 68.497 68.868 0.158 0.000 0.962 137 T HN -0.103 nan 8.240 nan 0.000 0.516 138 T N 5.387 120.004 114.554 0.105 0.000 2.817 138 T HA 0.294 4.645 4.350 0.001 0.000 0.295 138 T C -2.477 172.287 174.700 0.106 0.000 0.958 138 T CA -0.865 61.331 62.100 0.159 0.000 1.157 138 T CB 0.715 69.674 68.868 0.151 0.000 0.898 138 T HN 0.273 nan 8.240 nan 0.000 0.536 139 P HA 0.249 nan 4.420 nan 0.000 0.272 139 P C -0.329 177.012 177.300 0.068 0.000 1.223 139 P CA -0.539 62.612 63.100 0.085 0.000 0.784 139 P CB 0.482 32.237 31.700 0.092 0.000 0.923 140 D N 0.286 120.714 120.400 0.047 0.000 2.361 140 D HA 0.069 4.710 4.640 0.001 0.000 0.239 140 D C 0.438 176.764 176.300 0.044 0.000 1.200 140 D CA 0.289 54.314 54.000 0.041 0.000 0.915 140 D CB -0.021 40.796 40.800 0.029 0.000 1.170 140 D HN 0.346 nan 8.370 nan 0.000 0.444 141 N N -0.337 118.388 118.700 0.042 0.000 2.399 141 N HA 0.353 5.093 4.740 0.001 0.000 0.250 141 N C 0.877 176.409 175.510 0.037 0.000 1.272 141 N CA 0.022 53.096 53.050 0.039 0.000 0.928 141 N CB 0.731 39.240 38.487 0.037 0.000 1.158 141 N HN 0.610 nan 8.380 nan 0.000 0.463 142 G N -0.146 108.677 108.800 0.038 0.000 2.163 142 G HA2 -0.239 3.722 3.960 0.001 0.000 0.213 142 G HA3 -0.239 3.722 3.960 0.001 0.000 0.213 142 G C 0.740 175.683 174.900 0.073 0.000 0.991 142 G CA -0.334 44.798 45.100 0.054 0.000 0.653 142 G HN 0.561 nan 8.290 nan 0.000 0.518 143 R N -0.597 119.937 120.500 0.056 0.000 2.300 143 R HA 0.325 4.666 4.340 0.001 0.000 0.199 143 R C 0.871 177.268 176.300 0.163 0.000 0.920 143 R CA 0.073 56.219 56.100 0.077 0.000 1.046 143 R CB 0.220 30.538 30.300 0.029 0.000 0.984 143 R HN 0.384 nan 8.270 nan 0.000 0.493 144 L N 3.057 124.321 121.223 0.069 0.000 2.334 144 L HA 0.317 4.658 4.340 0.001 0.000 0.277 144 L C -1.989 174.880 176.870 -0.003 0.000 1.075 144 L CA -2.271 52.552 54.840 -0.028 0.000 0.804 144 L CB 0.882 42.737 42.059 -0.340 0.000 1.174 144 L HN -0.152 nan 8.230 nan 0.000 0.438 145 P HA 0.111 nan 4.420 nan 0.000 0.272 145 P C -1.217 176.060 177.300 -0.038 0.000 1.223 145 P CA -0.394 62.490 63.100 -0.361 0.000 0.784 145 P CB 0.739 31.899 31.700 -0.900 0.000 0.923 146 D N 0.326 120.750 120.400 0.040 0.000 2.312 146 D HA 0.333 4.974 4.640 0.001 0.000 0.248 146 D C 0.930 177.170 176.300 -0.100 0.000 1.086 146 D CA -0.415 53.553 54.000 -0.053 0.000 0.948 146 D CB 1.200 41.898 40.800 -0.170 0.000 1.162 146 D HN 0.334 nan 8.370 nan 0.000 0.446 147 A N 0.977 123.769 122.820 -0.046 0.000 2.220 147 A HA -0.037 4.284 4.320 0.001 0.000 0.211 147 A C 0.863 178.414 177.584 -0.055 0.000 1.176 147 A CA 0.116 52.101 52.037 -0.087 0.000 0.834 147 A CB 0.022 18.853 19.000 -0.282 0.000 0.868 147 A HN 0.495 nan 8.150 nan 0.000 0.488 148 D N -0.449 119.951 120.400 -0.001 0.000 2.352 148 D HA 0.190 4.831 4.640 0.001 0.000 0.236 148 D C 0.337 176.616 176.300 -0.035 0.000 1.148 148 D CA 0.242 54.268 54.000 0.045 0.000 0.844 148 D CB 0.095 40.936 40.800 0.069 0.000 0.933 148 D HN 0.055 nan 8.370 nan 0.000 0.507 149 K N 0.373 120.705 120.400 -0.113 0.000 2.400 149 K HA 0.436 4.756 4.320 0.001 0.000 0.249 149 K C -0.069 176.579 176.600 0.080 0.000 1.069 149 K CA -0.722 55.502 56.287 -0.104 0.000 0.965 149 K CB 0.731 32.975 32.500 -0.426 0.000 1.365 149 K HN 0.056 nan 8.250 nan 0.000 0.539 150 D N -1.480 119.013 120.400 0.155 0.000 2.650 150 D HA 0.381 5.022 4.640 0.001 0.000 0.255 150 D C 0.533 177.006 176.300 0.289 0.000 1.135 150 D CA -0.519 53.608 54.000 0.211 0.000 1.099 150 D CB 0.151 41.061 40.800 0.183 0.000 1.273 150 D HN 0.317 nan 8.370 nan 0.000 0.628 151 A N -0.319 122.665 122.820 0.274 0.000 1.948 151 A HA -0.011 4.310 4.320 0.001 0.000 0.220 151 A C 2.047 179.828 177.584 0.328 0.000 1.177 151 A CA 2.449 54.701 52.037 0.358 0.000 0.636 151 A CB -1.644 17.542 19.000 0.309 0.000 0.815 151 A HN 0.666 nan 8.150 nan 0.000 0.449 152 G N -1.776 107.167 108.800 0.237 0.000 2.418 152 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 152 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 152 G C 1.514 176.564 174.900 0.250 0.000 1.158 152 G CA 1.218 46.434 45.100 0.194 0.000 0.771 152 G HN 0.613 nan 8.290 nan 0.000 0.545 153 Y N 1.420 121.828 120.300 0.180 0.000 2.070 153 Y HA -0.217 4.334 4.550 0.001 0.000 0.280 153 Y C 2.870 178.932 175.900 0.270 0.000 1.148 153 Y CA 2.095 60.310 58.100 0.192 0.000 1.125 153 Y CB -0.525 38.027 38.460 0.154 0.000 0.975 153 Y HN 0.031 nan 8.280 nan 0.000 0.492 154 V N 1.199 121.367 119.914 0.424 0.000 2.282 154 V HA -0.377 3.743 4.120 0.001 0.000 0.249 154 V C 2.566 178.968 176.094 0.514 0.000 1.057 154 V CA 2.453 65.027 62.300 0.457 0.000 1.032 154 V CB -0.868 31.246 31.823 0.486 0.000 0.645 154 V HN 0.413 nan 8.190 nan 0.000 0.447 155 R N -0.453 120.318 120.500 0.452 0.000 2.073 155 R HA -0.167 4.174 4.340 0.001 0.000 0.234 155 R C 2.465 178.917 176.300 0.253 0.000 1.134 155 R CA 2.148 58.476 56.100 0.380 0.000 0.952 155 R CB -0.540 29.884 30.300 0.207 0.000 0.850 155 R HN 0.530 nan 8.270 nan 0.000 0.433 156 T N 0.705 115.355 114.554 0.159 0.000 2.652 156 T HA -0.192 4.159 4.350 0.001 0.000 0.267 156 T C 1.354 176.063 174.700 0.015 0.000 1.039 156 T CA 1.707 63.846 62.100 0.065 0.000 1.153 156 T CB -0.435 68.451 68.868 0.030 0.000 0.863 156 T HN 0.297 nan 8.240 nan 0.000 0.428 157 F N 1.075 120.893 119.950 -0.219 0.000 2.065 157 F HA -0.142 4.386 4.527 0.001 0.000 0.298 157 F C 1.762 177.466 175.800 -0.159 0.000 1.112 157 F CA 1.439 59.249 58.000 -0.315 0.000 1.212 157 F CB -0.540 38.115 39.000 -0.575 0.000 0.975 157 F HN 0.106 nan 8.300 nan 0.000 0.476 158 F N 0.488 120.573 119.950 0.224 0.000 2.408 158 F HA -0.167 4.361 4.527 0.001 0.000 0.300 158 F C 2.455 178.266 175.800 0.020 0.000 1.090 158 F CA 1.059 59.152 58.000 0.155 0.000 1.427 158 F CB -0.735 38.428 39.000 0.273 0.000 1.070 158 F HN 0.098 nan 8.300 nan 0.000 0.549 159 Q N 0.092 119.978 119.800 0.143 0.000 2.167 159 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 159 Q C 2.336 178.318 176.000 -0.031 0.000 0.970 159 Q CA 0.896 56.745 55.803 0.076 0.000 0.855 159 Q CB -0.381 28.392 28.738 0.057 0.000 0.911 159 Q HN 0.364 nan 8.270 nan 0.000 0.438 160 R N 0.203 120.607 120.500 -0.159 0.000 2.249 160 R HA -0.072 4.269 4.340 0.001 0.000 0.230 160 R C 1.229 177.408 176.300 -0.203 0.000 1.121 160 R CA 0.670 56.608 56.100 -0.270 0.000 0.997 160 R CB 0.061 30.123 30.300 -0.396 0.000 0.867 160 R HN 0.197 nan 8.270 nan 0.000 0.465 161 L N -0.198 121.024 121.223 -0.003 0.000 2.769 161 L HA 0.199 4.540 4.340 0.001 0.000 0.240 161 L C 0.175 177.241 176.870 0.326 0.000 1.163 161 L CA -0.305 54.704 54.840 0.282 0.000 0.962 161 L CB 0.164 42.444 42.059 0.369 0.000 1.258 161 L HN 0.119 nan 8.230 nan 0.000 0.513 162 N N 0.748 119.562 118.700 0.189 0.000 2.741 162 N HA -0.140 4.601 4.740 0.001 0.000 0.250 162 N C -0.271 175.337 175.510 0.163 0.000 1.115 162 N CA 0.946 54.096 53.050 0.167 0.000 0.724 162 N CB -0.340 38.272 38.487 0.208 0.000 1.090 162 N HN 0.256 nan 8.380 nan 0.000 0.558 163 M N 0.977 120.699 119.600 0.203 0.000 2.300 163 M HA 0.234 4.715 4.480 0.001 0.000 0.348 163 M C 0.974 177.355 176.300 0.134 0.000 1.151 163 M CA -0.500 54.893 55.300 0.156 0.000 1.046 163 M CB 1.412 34.107 32.600 0.159 0.000 1.647 163 M HN 0.133 nan 8.290 nan 0.000 0.451 164 N N 1.584 120.341 118.700 0.094 0.000 2.443 164 N HA 0.162 4.903 4.740 0.001 0.000 0.294 164 N C 0.174 175.760 175.510 0.126 0.000 1.289 164 N CA -0.240 52.871 53.050 0.101 0.000 0.966 164 N CB 0.275 38.807 38.487 0.075 0.000 1.122 164 N HN 0.374 nan 8.380 nan 0.000 0.569 165 D N -0.832 119.660 120.400 0.154 0.000 2.117 165 D HA -0.155 4.485 4.640 0.001 0.000 0.197 165 D C 1.818 178.239 176.300 0.202 0.000 0.987 165 D CA 1.240 55.403 54.000 0.271 0.000 0.829 165 D CB -0.235 40.686 40.800 0.202 0.000 0.961 165 D HN 0.682 nan 8.370 nan 0.000 0.460 166 R N 1.212 121.790 120.500 0.129 0.000 2.096 166 R HA -0.122 4.219 4.340 0.001 0.000 0.235 166 R C 1.819 178.203 176.300 0.140 0.000 1.127 166 R CA 1.342 57.520 56.100 0.130 0.000 0.968 166 R CB -0.020 30.345 30.300 0.108 0.000 0.861 166 R HN 0.157 nan 8.270 nan 0.000 0.440 167 E N 0.027 120.269 120.200 0.069 0.000 2.077 167 E HA -0.149 4.201 4.350 0.001 0.000 0.193 167 E C 2.059 178.589 176.600 -0.118 0.000 0.989 167 E CA 1.515 57.916 56.400 0.002 0.000 0.800 167 E CB 0.002 29.695 29.700 -0.012 0.000 0.746 167 E HN 0.144 nan 8.360 nan 0.000 0.452 168 V N 1.048 120.837 119.914 -0.209 0.000 2.287 168 V HA -0.255 3.866 4.120 0.001 0.000 0.248 168 V C 2.343 178.251 176.094 -0.311 0.000 1.053 168 V CA 1.545 63.544 62.300 -0.502 0.000 1.027 168 V CB -0.389 31.161 31.823 -0.454 0.000 0.646 168 V HN 0.146 nan 8.190 nan 0.000 0.447 169 V N 0.185 120.040 119.914 -0.098 0.000 2.407 169 V HA -0.225 3.896 4.120 0.001 0.000 0.248 169 V C 2.651 178.947 176.094 0.336 0.000 1.055 169 V CA 1.844 64.199 62.300 0.093 0.000 1.049 169 V CB -1.195 30.725 31.823 0.163 0.000 0.662 169 V HN 0.555 nan 8.190 nan 0.000 0.455 170 A N -0.029 123.004 122.820 0.355 0.000 1.877 170 A HA -0.150 4.170 4.320 0.001 0.000 0.216 170 A C 2.241 180.081 177.584 0.426 0.000 1.186 170 A CA 1.765 54.060 52.037 0.431 0.000 0.620 170 A CB -0.589 18.569 19.000 0.264 0.000 0.822 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 L N -1.830 119.446 121.223 0.088 0.000 2.043 171 L HA -0.236 4.104 4.340 0.001 0.000 0.212 171 L C 2.768 179.552 176.870 -0.142 0.000 1.075 171 L CA 1.914 56.721 54.840 -0.054 0.000 0.752 171 L CB -0.385 41.497 42.059 -0.294 0.000 0.891 171 L HN 0.444 nan 8.230 nan 0.000 0.432 172 M N -0.006 119.415 119.600 -0.297 0.000 2.358 172 M HA -0.077 4.404 4.480 0.001 0.000 0.264 172 M C 1.884 177.581 176.300 -1.005 0.000 1.064 172 M CA 1.343 56.270 55.300 -0.622 0.000 1.093 172 M CB -0.539 31.792 32.600 -0.449 0.000 1.401 172 M HN 0.166 nan 8.290 nan 0.000 0.440 173 G N -0.883 107.585 108.800 -0.555 0.000 2.564 173 G HA2 -0.081 3.879 3.960 0.001 0.000 0.216 173 G HA3 -0.081 3.879 3.960 0.001 0.000 0.216 173 G C 1.402 175.906 174.900 -0.660 0.000 1.124 173 G CA 0.748 45.359 45.100 -0.815 0.000 0.764 173 G HN 0.615 nan 8.290 nan 0.000 0.550 174 A N -0.241 122.304 122.820 -0.458 0.000 2.168 174 A HA 0.083 4.404 4.320 0.001 0.000 0.215 174 A C 1.748 179.160 177.584 -0.285 0.000 1.152 174 A CA 0.767 52.605 52.037 -0.332 0.000 0.716 174 A CB -0.583 18.366 19.000 -0.085 0.000 0.794 174 A HN 0.601 nan 8.150 nan 0.000 0.465 175 H N -0.939 117.746 119.070 -0.641 0.000 2.545 175 H HA 0.022 4.579 4.556 0.001 0.000 0.282 175 H C 2.259 177.416 175.328 -0.286 0.000 1.020 175 H CA 0.258 56.005 56.048 -0.502 0.000 1.243 175 H CB 0.199 29.616 29.762 -0.576 0.000 1.377 175 H HN 0.601 nan 8.280 nan 0.000 0.581 176 A N 0.983 123.659 122.820 -0.239 0.000 2.015 176 A HA -0.027 4.294 4.320 0.001 0.000 0.219 176 A C 1.045 178.551 177.584 -0.131 0.000 1.163 176 A CA 0.419 52.371 52.037 -0.141 0.000 0.646 176 A CB -0.288 18.564 19.000 -0.247 0.000 0.806 176 A HN 0.181 nan 8.150 nan 0.000 0.448 177 L N -1.116 120.027 121.223 -0.133 0.000 2.395 177 L HA 0.518 4.859 4.340 0.001 0.000 0.269 177 L C 1.535 178.388 176.870 -0.028 0.000 1.133 177 L CA 0.142 54.941 54.840 -0.068 0.000 0.812 177 L CB 0.077 42.112 42.059 -0.039 0.000 1.125 177 L HN 0.563 nan 8.230 nan 0.000 0.452 178 G N 2.238 111.033 108.800 -0.010 0.000 2.596 178 G HA2 -0.289 3.671 3.960 0.001 0.000 0.295 178 G HA3 -0.289 3.671 3.960 0.001 0.000 0.295 178 G C -0.355 174.512 174.900 -0.055 0.000 1.240 178 G CA 0.698 45.799 45.100 0.001 0.000 0.985 178 G HN 1.052 nan 8.290 nan 0.000 0.555 179 K N -2.298 118.046 120.400 -0.093 0.000 2.680 179 K HA 0.627 4.948 4.320 0.001 0.000 0.295 179 K C -0.470 175.960 176.600 -0.284 0.000 1.052 179 K CA -0.175 55.993 56.287 -0.199 0.000 0.863 179 K CB 0.681 33.009 32.500 -0.287 0.000 1.549 179 K HN 1.362 nan 8.250 nan 0.000 0.391 180 T N -0.964 113.432 114.554 -0.263 0.000 2.928 180 T HA 0.518 4.868 4.350 0.001 0.000 0.284 180 T C -0.797 173.715 174.700 -0.313 0.000 1.008 180 T CA -0.464 61.547 62.100 -0.148 0.000 1.057 180 T CB 0.558 69.419 68.868 -0.012 0.000 1.018 180 T HN 0.603 nan 8.240 nan 0.000 0.493 181 H N 1.361 120.455 119.070 0.041 0.000 2.744 181 H HA 0.428 4.985 4.556 0.001 0.000 0.339 181 H C 0.590 175.939 175.328 0.034 0.000 1.004 181 H CA -0.906 55.156 56.048 0.023 0.000 1.257 181 H CB 1.447 31.209 29.762 -0.000 0.000 1.552 181 H HN 0.452 nan 8.280 nan 0.000 0.522 182 L N 1.947 123.240 121.223 0.118 0.000 2.011 182 L HA -0.327 4.014 4.340 0.001 0.000 0.225 182 L C 2.134 179.037 176.870 0.055 0.000 1.084 182 L CA 1.905 56.781 54.840 0.059 0.000 0.791 182 L CB -0.307 41.764 42.059 0.019 0.000 0.898 182 L HN 0.428 nan 8.230 nan 0.000 0.440 183 K N -0.694 119.743 120.400 0.062 0.000 2.209 183 K HA -0.101 4.220 4.320 0.001 0.000 0.204 183 K C 1.749 178.375 176.600 0.042 0.000 1.048 183 K CA 1.545 57.855 56.287 0.038 0.000 0.940 183 K CB -1.053 31.462 32.500 0.025 0.000 0.729 183 K HN 0.717 nan 8.250 nan 0.000 0.451 184 N N -0.175 118.570 118.700 0.076 0.000 2.197 184 N HA -0.068 4.673 4.740 0.001 0.000 0.184 184 N C 1.580 177.145 175.510 0.091 0.000 1.030 184 N CA 1.382 54.472 53.050 0.068 0.000 0.851 184 N CB 0.092 38.613 38.487 0.058 0.000 1.003 184 N HN 0.378 nan 8.380 nan 0.000 0.430 185 S N -1.346 114.438 115.700 0.139 0.000 2.780 185 S HA 0.398 4.868 4.470 0.001 0.000 0.248 185 S C 1.082 175.778 174.600 0.160 0.000 1.036 185 S CA 0.017 58.327 58.200 0.183 0.000 1.061 185 S CB 0.980 64.341 63.200 0.269 0.000 1.037 185 S HN 0.431 nan 8.310 nan 0.000 0.584 186 G N 0.565 109.390 108.800 0.041 0.000 2.136 186 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 186 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 186 G C -0.348 174.343 174.900 -0.348 0.000 0.989 186 G CA 0.325 45.335 45.100 -0.150 0.000 0.682 186 G HN 0.576 nan 8.290 nan 0.000 0.522 187 Y N -0.927 119.379 120.300 0.010 0.000 2.512 187 Y HA 0.727 5.278 4.550 0.001 0.000 0.348 187 Y C 0.031 175.923 175.900 -0.013 0.000 0.990 187 Y CA -1.380 56.718 58.100 -0.004 0.000 1.033 187 Y CB 2.291 40.747 38.460 -0.006 0.000 1.259 187 Y HN 0.142 nan 8.280 nan 0.000 0.461 188 E N 0.880 121.159 120.200 0.132 0.000 2.278 188 E HA 0.700 5.051 4.350 0.001 0.000 0.272 188 E C -0.653 175.966 176.600 0.031 0.000 0.890 188 E CA -0.268 56.158 56.400 0.043 0.000 0.770 188 E CB 1.827 31.538 29.700 0.019 0.000 1.212 188 E HN 0.949 nan 8.360 nan 0.000 0.415 189 G N 3.726 112.510 108.800 -0.027 0.000 2.375 189 G HA2 0.125 4.086 3.960 0.001 0.000 0.663 189 G HA3 0.125 4.086 3.960 0.001 0.000 0.663 189 G C -3.106 171.788 174.900 -0.010 0.000 1.391 189 G CA -0.498 44.604 45.100 0.004 0.000 0.949 189 G HN 0.472 nan 8.290 nan 0.000 0.646 190 P HA 0.502 nan 4.420 nan 0.000 0.283 190 P C 0.699 178.058 177.300 0.099 0.000 1.278 190 P CA 0.285 63.401 63.100 0.027 0.000 0.834 190 P CB 1.686 33.417 31.700 0.051 0.000 1.150 191 G N -1.451 107.355 108.800 0.009 0.000 3.159 191 G HA2 0.513 4.473 3.960 0.001 0.000 0.232 191 G HA3 0.513 4.473 3.960 0.001 0.000 0.232 191 G C 0.414 175.111 174.900 -0.338 0.000 1.116 191 G CA 0.105 45.211 45.100 0.009 0.000 0.767 191 G HN 0.862 nan 8.290 nan 0.000 0.547 192 G N -1.954 106.492 108.800 -0.590 0.000 2.340 192 G HA2 0.523 4.484 3.960 0.001 0.000 0.299 192 G HA3 0.523 4.484 3.960 0.001 0.000 0.299 192 G C 0.422 174.992 174.900 -0.550 0.000 1.291 192 G CA 0.123 44.510 45.100 -1.187 0.000 0.841 192 G HN 0.534 nan 8.290 nan 0.000 0.500 193 A N -0.729 121.894 122.820 -0.329 0.000 1.903 193 A HA 0.610 4.931 4.320 0.001 0.000 0.213 193 A C 1.834 179.408 177.584 -0.016 0.000 1.185 193 A CA 2.034 54.065 52.037 -0.010 0.000 0.628 193 A CB -0.497 18.557 19.000 0.090 0.000 0.830 193 A HN 2.070 nan 8.150 nan 0.000 0.446 194 A N 1.726 124.520 122.820 -0.043 0.000 3.004 194 A HA 0.367 4.688 4.320 0.001 0.000 0.286 194 A C 0.406 177.971 177.584 -0.032 0.000 1.632 194 A CA -0.201 51.827 52.037 -0.015 0.000 1.339 194 A CB -0.790 18.206 19.000 -0.007 0.000 1.136 194 A HN 0.545 nan 8.150 nan 0.000 0.577 195 N N 0.969 119.656 118.700 -0.021 0.000 2.313 195 N HA -0.048 4.693 4.740 0.001 0.000 0.207 195 N C 0.008 175.517 175.510 -0.003 0.000 1.141 195 N CA 0.250 53.283 53.050 -0.029 0.000 0.830 195 N CB -0.042 38.424 38.487 -0.035 0.000 1.008 195 N HN 0.574 nan 8.380 nan 0.000 0.481 196 N N -1.223 117.487 118.700 0.017 0.000 2.217 196 N HA 0.067 4.808 4.740 0.001 0.000 0.239 196 N C -0.924 174.618 175.510 0.053 0.000 1.330 196 N CA -0.593 52.480 53.050 0.038 0.000 0.838 196 N CB 0.224 38.742 38.487 0.051 0.000 1.287 196 N HN 0.016 nan 8.380 nan 0.000 0.498 197 V N -0.265 119.679 119.914 0.050 0.000 2.789 197 V HA 0.627 4.748 4.120 0.001 0.000 0.311 197 V C -1.393 174.758 176.094 0.096 0.000 1.073 197 V CA -1.116 61.235 62.300 0.085 0.000 0.921 197 V CB 1.758 33.630 31.823 0.082 0.000 1.009 197 V HN 0.055 nan 8.190 nan 0.000 0.426 198 F N 6.471 126.410 119.950 -0.020 0.000 2.434 198 F HA 0.639 5.167 4.527 0.001 0.000 0.358 198 F C 0.706 176.613 175.800 0.179 0.000 1.136 198 F CA 1.122 59.099 58.000 -0.039 0.000 1.157 198 F CB 0.643 39.489 39.000 -0.256 0.000 1.167 198 F HN 0.929 nan 8.300 nan 0.000 0.539 199 T N 1.082 115.636 114.554 0.001 0.000 2.654 199 T HA 0.248 4.598 4.350 0.001 0.000 0.289 199 T C 0.258 175.052 174.700 0.157 0.000 1.062 199 T CA -0.698 61.538 62.100 0.226 0.000 1.041 199 T CB 1.267 70.203 68.868 0.113 0.000 1.417 199 T HN 0.407 nan 8.240 nan 0.000 0.510 200 N N -0.552 118.234 118.700 0.143 0.000 2.268 200 N HA 0.048 4.789 4.740 0.001 0.000 0.204 200 N C 1.020 176.529 175.510 -0.001 0.000 1.124 200 N CA 0.090 53.157 53.050 0.030 0.000 0.838 200 N CB -0.185 38.352 38.487 0.082 0.000 0.994 200 N HN 0.834 nan 8.380 nan 0.000 0.489 201 E N 0.210 120.386 120.200 -0.039 0.000 2.169 201 E HA -0.272 4.079 4.350 0.001 0.000 0.202 201 E C 1.073 177.619 176.600 -0.090 0.000 1.016 201 E CA 1.074 57.438 56.400 -0.060 0.000 0.817 201 E CB -0.236 29.413 29.700 -0.085 0.000 0.736 201 E HN 0.387 nan 8.360 nan 0.000 0.462 202 F N 0.484 120.211 119.950 -0.372 0.000 2.063 202 F HA -0.308 4.220 4.527 0.001 0.000 0.298 202 F C 1.804 177.356 175.800 -0.413 0.000 1.109 202 F CA 2.058 59.764 58.000 -0.491 0.000 1.212 202 F CB -0.695 37.805 39.000 -0.833 0.000 0.973 202 F HN 0.106 nan 8.300 nan 0.000 0.480 203 Y N 0.062 120.296 120.300 -0.110 0.000 2.224 203 Y HA -0.170 4.380 4.550 0.001 0.000 0.289 203 Y C 2.341 178.154 175.900 -0.145 0.000 1.146 203 Y CA 1.430 59.423 58.100 -0.179 0.000 1.182 203 Y CB -1.088 37.317 38.460 -0.092 0.000 0.983 203 Y HN 0.081 nan 8.280 nan 0.000 0.524 204 L N -0.261 120.984 121.223 0.038 0.000 2.017 204 L HA -0.243 4.098 4.340 0.001 0.000 0.208 204 L C 2.106 178.990 176.870 0.022 0.000 1.073 204 L CA 1.371 56.226 54.840 0.025 0.000 0.745 204 L CB -0.640 41.432 42.059 0.021 0.000 0.894 204 L HN 0.183 nan 8.230 nan 0.000 0.432 205 N N -0.051 118.648 118.700 -0.001 0.000 2.069 205 N HA -0.189 4.552 4.740 0.001 0.000 0.191 205 N C 1.734 177.440 175.510 0.327 0.000 1.031 205 N CA 1.112 54.244 53.050 0.136 0.000 0.852 205 N CB -0.487 38.087 38.487 0.144 0.000 1.018 205 N HN 0.075 nan 8.380 nan 0.000 0.423 206 L N 0.845 122.084 121.223 0.027 0.000 2.042 206 L HA -0.044 4.297 4.340 0.001 0.000 0.210 206 L C 1.976 178.922 176.870 0.126 0.000 1.076 206 L CA 1.348 56.147 54.840 -0.068 0.000 0.749 206 L CB -0.746 41.007 42.059 -0.509 0.000 0.893 206 L HN 0.179 nan 8.230 nan 0.000 0.432 207 L N -1.601 119.652 121.223 0.050 0.000 2.179 207 L HA -0.088 4.253 4.340 0.001 0.000 0.208 207 L C 1.548 178.468 176.870 0.083 0.000 1.096 207 L CA 1.056 55.926 54.840 0.051 0.000 0.779 207 L CB -0.363 41.702 42.059 0.010 0.000 0.922 207 L HN 0.347 nan 8.230 nan 0.000 0.443 208 N N -1.539 117.211 118.700 0.084 0.000 2.254 208 N HA 0.037 4.778 4.740 0.001 0.000 0.190 208 N C 0.262 175.752 175.510 -0.034 0.000 1.107 208 N CA -0.135 52.934 53.050 0.031 0.000 0.869 208 N CB 0.571 39.067 38.487 0.015 0.000 0.983 208 N HN 0.198 nan 8.380 nan 0.000 0.487 209 E N 1.037 121.183 120.200 -0.090 0.000 2.312 209 E HA 0.060 4.411 4.350 0.001 0.000 0.259 209 E C -0.834 175.476 176.600 -0.484 0.000 1.122 209 E CA -0.141 56.003 56.400 -0.425 0.000 0.922 209 E CB 0.954 30.085 29.700 -0.949 0.000 1.109 209 E HN 0.048 nan 8.360 nan 0.000 0.442 210 D N 0.938 121.049 120.400 -0.481 0.000 2.473 210 D HA 0.154 4.795 4.640 0.001 0.000 0.226 210 D C -1.177 174.976 176.300 -0.245 0.000 1.089 210 D CA -0.473 53.385 54.000 -0.238 0.000 0.883 210 D CB -0.016 40.714 40.800 -0.117 0.000 1.029 210 D HN 0.161 nan 8.370 nan 0.000 0.517 211 W N 3.488 124.868 121.300 0.134 0.000 2.272 211 W HA 0.415 5.076 4.660 0.001 0.000 0.318 211 W C 0.415 177.102 176.519 0.280 0.000 1.255 211 W CA -0.852 56.617 57.345 0.206 0.000 1.200 211 W CB 0.809 30.395 29.460 0.210 0.000 1.170 211 W HN 0.054 nan 8.180 nan 0.000 0.549 212 K N 2.744 123.426 120.400 0.470 0.000 2.413 212 K HA 0.394 4.715 4.320 0.001 0.000 0.257 212 K C -1.136 175.496 176.600 0.053 0.000 0.946 212 K CA -0.905 55.534 56.287 0.253 0.000 0.823 212 K CB 1.153 33.717 32.500 0.107 0.000 1.109 212 K HN 0.389 nan 8.250 nan 0.000 0.427 213 L N 2.428 123.475 121.223 -0.294 0.000 2.416 213 L HA 0.361 4.702 4.340 0.001 0.000 0.272 213 L C -0.624 176.003 176.870 -0.405 0.000 1.161 213 L CA 0.909 55.240 54.840 -0.847 0.000 0.845 213 L CB 0.391 41.644 42.059 -1.344 0.000 1.119 213 L HN 0.701 nan 8.230 nan 0.000 0.464 214 E N 2.939 122.920 120.200 -0.364 0.000 2.430 214 E HA 0.402 4.752 4.350 0.001 0.000 0.279 214 E C -1.385 175.103 176.600 -0.187 0.000 1.003 214 E CA -0.970 55.307 56.400 -0.204 0.000 0.801 214 E CB 1.613 31.243 29.700 -0.117 0.000 1.313 214 E HN 0.480 nan 8.360 nan 0.000 0.459 215 K N 1.331 121.649 120.400 -0.137 0.000 2.098 215 K HA 0.334 4.654 4.320 0.001 0.000 0.261 215 K C -0.285 176.254 176.600 -0.101 0.000 0.987 215 K CA -0.604 55.609 56.287 -0.123 0.000 0.916 215 K CB 0.840 33.277 32.500 -0.104 0.000 1.039 215 K HN 0.467 nan 8.250 nan 0.000 0.455 216 N N -0.321 118.313 118.700 -0.111 0.000 2.741 216 N HA 0.120 4.861 4.740 0.001 0.000 0.310 216 N C 0.090 175.544 175.510 -0.094 0.000 1.295 216 N CA -0.548 52.447 53.050 -0.092 0.000 0.893 216 N CB 0.313 38.745 38.487 -0.092 0.000 1.247 216 N HN 0.315 nan 8.380 nan 0.000 0.596 217 D N -0.927 119.427 120.400 -0.076 0.000 2.351 217 D HA -0.066 4.574 4.640 0.001 0.000 0.216 217 D C 0.754 177.007 176.300 -0.079 0.000 0.968 217 D CA 1.106 55.066 54.000 -0.066 0.000 0.899 217 D CB -0.157 40.615 40.800 -0.047 0.000 0.907 217 D HN 0.668 nan 8.370 nan 0.000 0.514 218 A N 0.303 123.054 122.820 -0.115 0.000 2.308 218 A HA 0.077 4.398 4.320 0.001 0.000 0.217 218 A C 0.740 178.244 177.584 -0.134 0.000 1.216 218 A CA -0.074 51.888 52.037 -0.125 0.000 0.864 218 A CB 0.009 18.912 19.000 -0.161 0.000 0.902 218 A HN 0.087 nan 8.150 nan 0.000 0.499 219 N N -0.101 118.522 118.700 -0.128 0.000 2.815 219 N HA -0.119 4.621 4.740 0.001 0.000 0.248 219 N C -1.265 174.159 175.510 -0.143 0.000 1.110 219 N CA 0.754 53.736 53.050 -0.115 0.000 0.699 219 N CB -1.545 36.891 38.487 -0.085 0.000 1.040 219 N HN 0.562 nan 8.380 nan 0.000 0.555 220 N N 0.612 119.189 118.700 -0.207 0.000 2.292 220 N HA 0.277 5.018 4.740 0.001 0.000 0.303 220 N C -0.646 174.749 175.510 -0.192 0.000 1.140 220 N CA -0.438 52.462 53.050 -0.250 0.000 0.788 220 N CB 1.064 39.218 38.487 -0.555 0.000 1.361 220 N HN 0.135 nan 8.380 nan 0.000 0.489 221 E N 1.123 121.253 120.200 -0.116 0.000 2.301 221 E HA 0.213 4.564 4.350 0.001 0.000 0.275 221 E C -0.214 176.368 176.600 -0.030 0.000 1.030 221 E CA -0.333 55.993 56.400 -0.123 0.000 0.852 221 E CB 1.408 31.004 29.700 -0.172 0.000 1.060 221 E HN 0.521 nan 8.360 nan 0.000 0.401 222 Q N 0.852 120.570 119.800 -0.136 0.000 2.462 222 Q HA 0.412 4.753 4.340 0.001 0.000 0.285 222 Q C -1.524 174.324 176.000 -0.253 0.000 1.035 222 Q CA -1.014 54.756 55.803 -0.055 0.000 0.799 222 Q CB 0.918 29.773 28.738 0.194 0.000 1.452 222 Q HN 0.424 nan 8.270 nan 0.000 0.404 223 W N 1.820 123.095 121.300 -0.042 0.000 2.308 223 W HA 0.395 5.056 4.660 0.001 0.000 0.311 223 W C -0.761 175.900 176.519 0.237 0.000 1.088 223 W CA 0.018 57.335 57.345 -0.047 0.000 1.309 223 W CB 1.122 30.352 29.460 -0.383 0.000 1.229 223 W HN 0.431 nan 8.180 nan 0.000 0.427 224 D N 1.826 122.486 120.400 0.433 0.000 2.248 224 D HA 0.330 4.971 4.640 0.001 0.000 0.246 224 D C -0.216 176.252 176.300 0.281 0.000 1.027 224 D CA -0.332 53.884 54.000 0.360 0.000 0.853 224 D CB 2.062 42.947 40.800 0.142 0.000 1.243 224 D HN 0.229 nan 8.370 nan 0.000 0.462 225 S N -0.332 115.411 115.700 0.073 0.000 2.607 225 S HA 0.557 5.028 4.470 0.001 0.000 0.303 225 S C 1.119 175.571 174.600 -0.246 0.000 1.086 225 S CA -0.360 57.669 58.200 -0.285 0.000 0.995 225 S CB 1.885 64.586 63.200 -0.831 0.000 1.084 225 S HN 0.418 nan 8.310 nan 0.000 0.507 226 K N 1.442 121.681 120.400 -0.268 0.000 2.103 226 K HA -0.028 4.293 4.320 0.001 0.000 0.207 226 K C 2.152 178.579 176.600 -0.290 0.000 1.048 226 K CA 2.382 58.535 56.287 -0.222 0.000 0.930 226 K CB -1.708 30.687 32.500 -0.174 0.000 0.716 226 K HN 0.716 nan 8.250 nan 0.000 0.444 227 S N -1.165 114.269 115.700 -0.444 0.000 2.469 227 S HA 0.216 4.687 4.470 0.001 0.000 0.238 227 S C 1.745 175.917 174.600 -0.713 0.000 0.998 227 S CA 0.974 58.789 58.200 -0.642 0.000 0.957 227 S CB -0.074 62.542 63.200 -0.974 0.000 0.764 227 S HN 1.351 nan 8.310 nan 0.000 0.514 228 G N -0.481 108.011 108.800 -0.514 0.000 2.184 228 G HA2 -0.186 3.775 3.960 0.001 0.000 0.206 228 G HA3 -0.186 3.775 3.960 0.001 0.000 0.206 228 G C -0.144 174.693 174.900 -0.104 0.000 0.995 228 G CA -0.366 44.565 45.100 -0.282 0.000 0.651 228 G HN 0.380 nan 8.290 nan 0.000 0.511 229 Y N 0.225 120.538 120.300 0.022 0.000 2.392 229 Y HA 0.846 5.397 4.550 0.001 0.000 0.323 229 Y C 0.663 176.745 175.900 0.304 0.000 1.291 229 Y CA -0.962 57.220 58.100 0.137 0.000 1.345 229 Y CB 0.882 39.446 38.460 0.174 0.000 1.320 229 Y HN 0.412 nan 8.280 nan 0.000 0.518 230 M N 0.543 120.467 119.600 0.541 0.000 2.667 230 M HA 0.820 5.301 4.480 0.001 0.000 0.286 230 M C -1.620 174.826 176.300 0.244 0.000 1.270 230 M CA -1.028 54.535 55.300 0.438 0.000 0.826 230 M CB 2.281 35.028 32.600 0.244 0.000 1.743 230 M HN 0.336 nan 8.290 nan 0.000 0.460 231 M N 1.775 121.415 119.600 0.067 0.000 2.421 231 M HA 0.563 5.044 4.480 0.001 0.000 0.287 231 M C -1.504 174.808 176.300 0.020 0.000 1.183 231 M CA -0.383 54.849 55.300 -0.114 0.000 0.916 231 M CB 2.318 34.611 32.600 -0.511 0.000 1.701 231 M HN 0.925 nan 8.290 nan 0.000 0.470 232 L N 2.914 124.126 121.223 -0.018 0.000 2.456 232 L HA 0.312 4.653 4.340 0.001 0.000 0.257 232 L C -1.301 175.650 176.870 0.135 0.000 1.162 232 L CA -1.442 53.360 54.840 -0.062 0.000 0.808 232 L CB 0.209 42.142 42.059 -0.211 0.000 1.136 232 L HN 0.447 nan 8.230 nan 0.000 0.466 233 P HA -0.156 nan 4.420 nan 0.000 0.215 233 P C 1.484 178.921 177.300 0.228 0.000 1.153 233 P CA 1.547 64.848 63.100 0.335 0.000 0.853 233 P CB -0.138 31.703 31.700 0.235 0.000 0.788 234 T N -3.220 111.412 114.554 0.130 0.000 2.788 234 T HA -0.161 4.190 4.350 0.001 0.000 0.268 234 T C 1.441 176.222 174.700 0.135 0.000 1.044 234 T CA 1.428 63.611 62.100 0.138 0.000 1.139 234 T CB -1.027 67.915 68.868 0.125 0.000 0.867 234 T HN 0.074 nan 8.240 nan 0.000 0.454 235 D N 0.192 120.673 120.400 0.135 0.000 2.097 235 D HA -0.056 4.584 4.640 0.001 0.000 0.197 235 D C 1.806 178.080 176.300 -0.043 0.000 0.984 235 D CA 1.042 55.130 54.000 0.148 0.000 0.826 235 D CB -0.532 40.389 40.800 0.202 0.000 0.973 235 D HN 0.392 nan 8.370 nan 0.000 0.460 236 Y N 2.122 122.271 120.300 -0.252 0.000 2.165 236 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 236 Y C 2.577 178.304 175.900 -0.288 0.000 1.155 236 Y CA 1.617 59.426 58.100 -0.485 0.000 1.164 236 Y CB -0.496 37.519 38.460 -0.741 0.000 0.978 236 Y HN -0.049 nan 8.280 nan 0.000 0.513 237 S N -0.205 115.478 115.700 -0.027 0.000 2.440 237 S HA -0.200 4.270 4.470 0.001 0.000 0.240 237 S C 1.818 176.410 174.600 -0.013 0.000 1.014 237 S CA 1.446 59.655 58.200 0.016 0.000 0.980 237 S CB -0.944 62.349 63.200 0.154 0.000 0.775 237 S HN 0.543 nan 8.310 nan 0.000 0.499 238 L N 1.146 122.320 121.223 -0.082 0.000 2.456 238 L HA 0.100 4.441 4.340 0.001 0.000 0.224 238 L C 2.202 179.023 176.870 -0.081 0.000 1.148 238 L CA 0.989 55.807 54.840 -0.037 0.000 0.825 238 L CB -0.716 41.306 42.059 -0.062 0.000 0.937 238 L HN 0.583 nan 8.230 nan 0.000 0.450 239 I N -4.896 115.510 120.570 -0.273 0.000 4.070 239 I HA 0.012 4.183 4.170 0.001 0.000 0.328 239 I C 1.882 177.844 176.117 -0.258 0.000 1.298 239 I CA 0.236 61.351 61.300 -0.309 0.000 1.173 239 I CB -0.013 37.722 38.000 -0.442 0.000 1.051 239 I HN 0.158 nan 8.210 nan 0.000 0.409 240 Q N 1.437 121.100 119.800 -0.227 0.000 2.163 240 Q HA 0.040 4.381 4.340 0.001 0.000 0.198 240 Q C 0.617 176.595 176.000 -0.037 0.000 0.954 240 Q CA 0.680 56.410 55.803 -0.122 0.000 0.851 240 Q CB 0.201 28.899 28.738 -0.067 0.000 0.928 240 Q HN 0.498 nan 8.270 nan 0.000 0.459 241 D N 0.797 121.205 120.400 0.014 0.000 2.312 241 D HA 0.031 4.671 4.640 0.001 0.000 0.252 241 D C -1.835 174.454 176.300 -0.018 0.000 1.150 241 D CA -2.078 51.923 54.000 0.002 0.000 0.870 241 D CB 1.625 42.420 40.800 -0.009 0.000 1.153 241 D HN -0.101 nan 8.370 nan 0.000 0.457 242 P HA -0.130 nan 4.420 nan 0.000 0.216 242 P C 0.981 178.252 177.300 -0.048 0.000 1.150 242 P CA 1.272 64.345 63.100 -0.044 0.000 0.837 242 P CB 0.443 32.116 31.700 -0.045 0.000 0.786 243 K N -1.753 118.596 120.400 -0.085 0.000 2.062 243 K HA -0.099 4.222 4.320 0.001 0.000 0.205 243 K C 2.324 178.925 176.600 0.002 0.000 1.051 243 K CA 1.058 57.293 56.287 -0.086 0.000 0.941 243 K CB -0.495 31.906 32.500 -0.165 0.000 0.719 243 K HN 0.035 nan 8.250 nan 0.000 0.440 244 Y N 1.251 121.533 120.300 -0.030 0.000 2.181 244 Y HA -0.193 4.358 4.550 0.002 0.000 0.288 244 Y C 2.106 177.970 175.900 -0.060 0.000 1.146 244 Y CA 0.467 58.549 58.100 -0.029 0.000 1.164 244 Y CB -0.697 37.763 38.460 -0.000 0.000 0.982 244 Y HN 0.043 nan 8.280 nan 0.000 0.515 245 L N -0.050 121.221 121.223 0.080 0.000 2.021 245 L HA -0.308 4.032 4.340 0.001 0.000 0.215 245 L C 2.331 179.173 176.870 -0.045 0.000 1.074 245 L CA 2.609 57.444 54.840 -0.009 0.000 0.760 245 L CB -0.773 41.262 42.059 -0.039 0.000 0.889 245 L HN 0.401 nan 8.230 nan 0.000 0.433 246 S N -0.488 115.183 115.700 -0.049 0.000 2.399 246 S HA -0.161 4.309 4.470 0.001 0.000 0.231 246 S C 1.857 176.371 174.600 -0.143 0.000 1.022 246 S CA 1.240 59.392 58.200 -0.081 0.000 0.983 246 S CB -0.669 62.489 63.200 -0.070 0.000 0.803 246 S HN 0.524 nan 8.310 nan 0.000 0.480 247 I N 1.296 121.774 120.570 -0.154 0.000 2.286 247 I HA -0.089 4.081 4.170 0.001 0.000 0.245 247 I C 2.450 178.294 176.117 -0.456 0.000 1.104 247 I CA 0.675 61.774 61.300 -0.333 0.000 1.397 247 I CB -0.572 37.280 38.000 -0.247 0.000 1.072 247 I HN 0.161 nan 8.210 nan 0.000 0.417 248 V N 1.387 121.179 119.914 -0.203 0.000 2.282 248 V HA -0.331 3.790 4.120 0.001 0.000 0.249 248 V C 2.501 178.491 176.094 -0.173 0.000 1.057 248 V CA 1.943 64.180 62.300 -0.106 0.000 1.032 248 V CB -0.740 31.108 31.823 0.043 0.000 0.645 248 V HN 0.404 nan 8.190 nan 0.000 0.447 249 K N -0.361 119.954 120.400 -0.141 0.000 2.103 249 K HA -0.268 4.053 4.320 0.001 0.000 0.207 249 K C 2.174 178.684 176.600 -0.150 0.000 1.048 249 K CA 1.814 58.032 56.287 -0.114 0.000 0.930 249 K CB -0.224 32.220 32.500 -0.094 0.000 0.716 249 K HN 0.622 nan 8.250 nan 0.000 0.444 250 E N 0.258 120.309 120.200 -0.250 0.000 2.051 250 E HA -0.190 4.161 4.350 0.001 0.000 0.192 250 E C 1.646 178.154 176.600 -0.153 0.000 0.991 250 E CA 1.134 57.392 56.400 -0.237 0.000 0.799 250 E CB -0.003 29.478 29.700 -0.364 0.000 0.748 250 E HN 0.289 nan 8.360 nan 0.000 0.449 251 Y N -0.053 120.078 120.300 -0.281 0.000 2.373 251 Y HA 0.068 4.619 4.550 0.001 0.000 0.293 251 Y C 2.198 177.937 175.900 -0.269 0.000 1.129 251 Y CA 0.602 58.468 58.100 -0.390 0.000 1.226 251 Y CB -0.869 36.999 38.460 -0.987 0.000 1.000 251 Y HN 0.149 nan 8.280 nan 0.000 0.549 252 A N -0.074 122.708 122.820 -0.063 0.000 2.015 252 A HA -0.162 4.159 4.320 0.001 0.000 0.219 252 A C 2.159 179.749 177.584 0.009 0.000 1.163 252 A CA 1.561 53.611 52.037 0.021 0.000 0.646 252 A CB -0.498 18.521 19.000 0.033 0.000 0.806 252 A HN 0.434 nan 8.150 nan 0.000 0.448 253 N N -0.816 117.879 118.700 -0.008 0.000 2.405 253 N HA -0.045 4.696 4.740 0.001 0.000 0.175 253 N C -0.755 174.761 175.510 0.009 0.000 1.051 253 N CA 0.701 53.750 53.050 -0.003 0.000 0.899 253 N CB 0.293 38.770 38.487 -0.017 0.000 1.000 253 N HN 0.432 nan 8.380 nan 0.000 0.451 254 D N 0.138 120.559 120.400 0.035 0.000 2.330 254 D HA 0.074 4.714 4.640 0.001 0.000 0.249 254 D C 0.654 176.990 176.300 0.059 0.000 1.306 254 D CA -0.329 53.695 54.000 0.040 0.000 0.956 254 D CB 0.900 41.726 40.800 0.044 0.000 1.261 254 D HN -0.112 nan 8.370 nan 0.000 0.544 255 Q N 2.125 121.911 119.800 -0.022 0.000 2.197 255 Q HA -0.207 4.134 4.340 0.001 0.000 0.207 255 Q C 0.468 176.312 176.000 -0.259 0.000 0.984 255 Q CA 1.895 57.619 55.803 -0.131 0.000 0.869 255 Q CB 0.329 28.905 28.738 -0.271 0.000 0.906 255 Q HN 0.521 nan 8.270 nan 0.000 0.426 256 D N 0.134 120.440 120.400 -0.157 0.000 2.097 256 D HA -0.162 4.479 4.640 0.001 0.000 0.197 256 D C 1.754 178.079 176.300 0.041 0.000 0.984 256 D CA 1.175 55.122 54.000 -0.087 0.000 0.826 256 D CB -0.232 40.551 40.800 -0.029 0.000 0.973 256 D HN 0.108 nan 8.370 nan 0.000 0.460 257 K N 0.898 121.355 120.400 0.096 0.000 2.020 257 K HA -0.187 4.133 4.320 0.001 0.000 0.212 257 K C 1.964 178.667 176.600 0.172 0.000 1.050 257 K CA 0.850 57.246 56.287 0.182 0.000 0.929 257 K CB -0.907 31.748 32.500 0.258 0.000 0.714 257 K HN 0.067 nan 8.250 nan 0.000 0.443 258 F N 0.450 120.356 119.950 -0.073 0.000 2.065 258 F HA -0.199 4.328 4.527 0.001 0.000 0.298 258 F C 1.751 177.580 175.800 0.048 0.000 1.112 258 F CA 1.514 59.266 58.000 -0.413 0.000 1.212 258 F CB -0.723 38.114 39.000 -0.272 0.000 0.975 258 F HN 0.019 nan 8.300 nan 0.000 0.476 259 F N 1.172 120.929 119.950 -0.322 0.000 2.095 259 F HA -0.189 4.339 4.527 0.001 0.000 0.298 259 F C 2.580 178.277 175.800 -0.173 0.000 1.104 259 F CA 1.646 59.440 58.000 -0.343 0.000 1.232 259 F CB -1.786 37.121 39.000 -0.155 0.000 0.987 259 F HN -0.129 nan 8.300 nan 0.000 0.475 260 K N 0.048 120.512 120.400 0.106 0.000 2.001 260 K HA -0.196 4.124 4.320 0.001 0.000 0.214 260 K C 1.710 178.336 176.600 0.043 0.000 1.050 260 K CA 1.701 58.029 56.287 0.068 0.000 0.934 260 K CB -1.113 31.432 32.500 0.074 0.000 0.718 260 K HN 0.298 nan 8.250 nan 0.000 0.443 261 D N -0.328 120.101 120.400 0.049 0.000 2.116 261 D HA -0.125 4.516 4.640 0.001 0.000 0.193 261 D C 1.702 178.014 176.300 0.020 0.000 0.998 261 D CA 1.323 55.358 54.000 0.059 0.000 0.836 261 D CB -0.544 40.352 40.800 0.161 0.000 0.951 261 D HN 0.270 nan 8.370 nan 0.000 0.449 262 F N 1.327 121.163 119.950 -0.190 0.000 2.069 262 F HA -0.263 4.265 4.527 0.002 0.000 0.298 262 F C 2.622 178.367 175.800 -0.093 0.000 1.113 262 F CA 1.823 59.710 58.000 -0.189 0.000 1.214 262 F CB -0.526 38.199 39.000 -0.459 0.000 0.978 262 F HN -0.111 nan 8.300 nan 0.000 0.474 263 S N 0.017 115.732 115.700 0.025 0.000 2.377 263 S HA -0.316 4.155 4.470 0.001 0.000 0.224 263 S C 2.153 176.726 174.600 -0.045 0.000 1.042 263 S CA 2.171 60.373 58.200 0.003 0.000 1.086 263 S CB -0.473 62.733 63.200 0.010 0.000 0.995 263 S HN 0.470 nan 8.310 nan 0.000 0.428 264 K N 0.720 121.096 120.400 -0.040 0.000 2.063 264 K HA -0.054 4.267 4.320 0.001 0.000 0.208 264 K C 2.382 178.939 176.600 -0.071 0.000 1.048 264 K CA 1.346 57.606 56.287 -0.045 0.000 0.928 264 K CB -0.444 32.043 32.500 -0.021 0.000 0.713 264 K HN 0.465 nan 8.250 nan 0.000 0.442 265 A N 0.562 123.320 122.820 -0.104 0.000 1.898 265 A HA -0.158 4.163 4.320 0.001 0.000 0.216 265 A C 2.004 179.516 177.584 -0.120 0.000 1.181 265 A CA 1.121 53.088 52.037 -0.116 0.000 0.620 265 A CB -0.649 18.282 19.000 -0.115 0.000 0.819 265 A HN 0.313 nan 8.150 nan 0.000 0.442 266 F N 0.773 120.445 119.950 -0.464 0.000 2.134 266 F HA -0.116 4.412 4.527 0.001 0.000 0.299 266 F C 2.215 177.921 175.800 -0.157 0.000 1.097 266 F CA 1.827 59.585 58.000 -0.403 0.000 1.264 266 F CB -0.359 38.241 39.000 -0.667 0.000 1.001 266 F HN 0.478 nan 8.300 nan 0.000 0.479 267 E N 0.312 120.434 120.200 -0.130 0.000 2.047 267 E HA -0.288 4.063 4.350 0.001 0.000 0.191 267 E C 2.367 178.864 176.600 -0.171 0.000 0.987 267 E CA 1.467 57.771 56.400 -0.161 0.000 0.799 267 E CB -0.301 29.337 29.700 -0.103 0.000 0.752 267 E HN 0.423 nan 8.360 nan 0.000 0.449 268 K N 0.482 120.806 120.400 -0.127 0.000 2.063 268 K HA -0.211 4.109 4.320 0.001 0.000 0.208 268 K C 2.306 178.834 176.600 -0.120 0.000 1.048 268 K CA 1.424 57.646 56.287 -0.108 0.000 0.928 268 K CB -0.274 32.186 32.500 -0.066 0.000 0.713 268 K HN 0.204 nan 8.250 nan 0.000 0.442 269 L N 1.410 122.571 121.223 -0.102 0.000 2.012 269 L HA -0.120 4.221 4.340 0.001 0.000 0.210 269 L C 1.888 178.690 176.870 -0.114 0.000 1.073 269 L CA 1.632 56.445 54.840 -0.045 0.000 0.748 269 L CB -0.239 41.840 42.059 0.032 0.000 0.891 269 L HN 0.246 nan 8.230 nan 0.000 0.431 270 L N -0.947 120.147 121.223 -0.216 0.000 2.552 270 L HA -0.031 4.310 4.340 0.001 0.000 0.227 270 L C 1.625 178.415 176.870 -0.133 0.000 1.146 270 L CA 0.548 55.280 54.840 -0.182 0.000 0.858 270 L CB -0.363 41.555 42.059 -0.235 0.000 0.969 270 L HN 0.380 nan 8.230 nan 0.000 0.451 271 E N -1.229 118.881 120.200 -0.151 0.000 2.526 271 E HA 0.049 4.400 4.350 0.001 0.000 0.208 271 E C -0.319 176.145 176.600 -0.228 0.000 0.997 271 E CA -0.343 56.006 56.400 -0.085 0.000 0.961 271 E CB 0.598 30.290 29.700 -0.014 0.000 1.030 271 E HN 0.276 nan 8.360 nan 0.000 0.483 272 D N 0.663 120.810 120.400 -0.422 0.000 2.455 272 D HA 0.076 4.717 4.640 0.001 0.000 0.241 272 D C 1.234 176.814 176.300 -1.200 0.000 1.138 272 D CA 1.250 54.699 54.000 -0.918 0.000 0.877 272 D CB 1.145 41.147 40.800 -1.331 0.000 1.187 272 D HN 0.320 nan 8.370 nan 0.000 0.451 273 G N 1.808 109.974 108.800 -1.058 0.000 2.179 273 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 273 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 273 G C 0.358 175.167 174.900 -0.151 0.000 0.977 273 G CA -0.026 44.881 45.100 -0.322 0.000 0.641 273 G HN 0.511 nan 8.290 nan 0.000 0.533 274 I N 1.632 122.046 120.570 -0.260 0.000 2.377 274 I HA 0.432 4.603 4.170 0.001 0.000 0.293 274 I C 0.094 175.969 176.117 -0.403 0.000 0.987 274 I CA -0.664 60.430 61.300 -0.343 0.000 1.185 274 I CB 1.981 39.707 38.000 -0.458 0.000 1.341 274 I HN -0.036 nan 8.210 nan 0.000 0.455 275 T N 6.182 120.491 114.554 -0.409 0.000 2.733 275 T HA 0.429 4.780 4.350 0.001 0.000 0.294 275 T C -0.420 174.046 174.700 -0.390 0.000 0.956 275 T CA -0.223 61.709 62.100 -0.280 0.000 0.987 275 T CB 0.020 68.786 68.868 -0.171 0.000 0.920 275 T HN 0.111 nan 8.240 nan 0.000 0.470 276 F N 5.368 125.279 119.950 -0.065 0.000 2.390 276 F HA 0.350 4.878 4.527 0.001 0.000 0.361 276 F C -1.434 174.332 175.800 -0.057 0.000 1.124 276 F CA -2.350 55.607 58.000 -0.072 0.000 1.149 276 F CB 0.391 39.321 39.000 -0.117 0.000 1.160 276 F HN 0.379 nan 8.300 nan 0.000 0.501 277 P HA 0.030 nan 4.420 nan 0.000 0.271 277 P C 0.956 178.289 177.300 0.055 0.000 1.244 277 P CA -0.473 62.657 63.100 0.049 0.000 0.793 277 P CB 0.936 32.655 31.700 0.032 0.000 0.984 278 K N 0.847 121.264 120.400 0.028 0.000 2.032 278 K HA -0.212 4.108 4.320 0.001 0.000 0.209 278 K C 1.822 178.428 176.600 0.010 0.000 1.048 278 K CA 2.459 58.754 56.287 0.014 0.000 0.927 278 K CB -0.940 31.565 32.500 0.008 0.000 0.712 278 K HN 0.617 nan 8.250 nan 0.000 0.441 279 D N 0.274 120.684 120.400 0.017 0.000 2.350 279 D HA 0.120 4.761 4.640 0.001 0.000 0.216 279 D C 0.696 177.005 176.300 0.015 0.000 0.968 279 D CA 0.735 54.745 54.000 0.016 0.000 0.894 279 D CB -0.306 nan 40.800 nan 0.000 0.909 279 D HN 0.512 nan 8.370 nan 0.000 0.520 280 A N 1.265 124.098 122.820 0.021 0.000 2.603 280 A HA 0.420 4.741 4.320 0.001 0.000 0.235 280 A C -1.602 175.949 177.584 -0.056 0.000 1.035 280 A CA -0.416 51.627 52.037 0.010 0.000 0.755 280 A CB -0.109 18.930 19.000 0.065 0.000 0.954 280 A HN 0.370 nan 8.150 nan 0.000 0.511 281 P HA 0.239 nan 4.420 nan 0.000 0.272 281 P C 0.108 177.239 177.300 -0.281 0.000 1.240 281 P CA -0.382 62.650 63.100 -0.112 0.000 0.791 281 P CB 0.453 32.106 31.700 -0.079 0.000 0.978 282 S N 1.438 116.990 115.700 -0.247 0.000 2.606 282 S HA 0.245 4.716 4.470 0.001 0.000 0.257 282 S C -2.090 172.174 174.600 -0.561 0.000 1.327 282 S CA -0.579 57.429 58.200 -0.319 0.000 0.984 282 S CB -0.972 62.107 63.200 -0.202 0.000 0.941 282 S HN 0.434 nan 8.310 nan 0.000 0.576 283 P HA 0.294 nan 4.420 nan 0.000 0.275 283 P C -0.945 176.122 177.300 -0.388 0.000 1.228 283 P CA -0.192 62.571 63.100 -0.562 0.000 0.786 283 P CB 0.202 31.660 31.700 -0.403 0.000 0.927 284 F N 1.757 121.570 119.950 -0.229 0.000 2.385 284 F HA 0.410 4.938 4.527 0.001 0.000 0.336 284 F C 0.721 176.253 175.800 -0.446 0.000 1.100 284 F CA -0.617 57.184 58.000 -0.332 0.000 1.116 284 F CB 0.273 39.072 39.000 -0.335 0.000 1.166 284 F HN 0.079 nan 8.300 nan 0.000 0.511 285 I N 3.838 124.282 120.570 -0.210 0.000 2.359 285 I HA 0.266 4.437 4.170 0.001 0.000 0.284 285 I C -0.780 175.208 176.117 -0.214 0.000 1.018 285 I CA -0.230 60.953 61.300 -0.194 0.000 1.173 285 I CB 0.255 38.196 38.000 -0.098 0.000 1.326 285 I HN 0.240 nan 8.210 nan 0.000 0.462 286 F N 5.595 125.594 119.950 0.081 0.000 2.429 286 F HA 0.334 4.861 4.527 0.001 0.000 0.348 286 F C 1.020 176.645 175.800 -0.292 0.000 1.109 286 F CA -0.472 57.414 58.000 -0.191 0.000 1.232 286 F CB 0.380 38.979 39.000 -0.669 0.000 1.157 286 F HN 0.227 nan 8.300 nan 0.000 0.564 287 K N 1.417 121.764 120.400 -0.089 0.000 2.185 287 K HA 0.241 4.562 4.320 0.001 0.000 0.271 287 K C 0.309 176.809 176.600 -0.167 0.000 1.013 287 K CA -0.282 55.957 56.287 -0.080 0.000 0.943 287 K CB 1.073 33.564 32.500 -0.014 0.000 0.998 287 K HN 0.803 nan 8.250 nan 0.000 0.468 288 T N -1.206 113.357 114.554 0.014 0.000 2.788 288 T HA 0.212 4.562 4.350 0.001 0.000 0.280 288 T C 1.863 176.651 174.700 0.147 0.000 0.984 288 T CA -0.721 61.479 62.100 0.166 0.000 0.972 288 T CB 0.517 69.478 68.868 0.154 0.000 1.039 288 T HN 0.436 nan 8.240 nan 0.000 0.530 289 L N 0.159 121.500 121.223 0.197 0.000 1.971 289 L HA -0.128 4.213 4.340 0.001 0.000 0.215 289 L C 3.109 180.030 176.870 0.085 0.000 1.072 289 L CA 2.260 57.178 54.840 0.131 0.000 0.758 289 L CB -0.659 41.465 42.059 0.107 0.000 0.889 289 L HN 0.948 nan 8.230 nan 0.000 0.433 290 E N 0.379 120.628 120.200 0.081 0.000 2.097 290 E HA -0.293 4.058 4.350 0.001 0.000 0.196 290 E C 1.921 178.553 176.600 0.054 0.000 1.000 290 E CA 1.687 58.124 56.400 0.062 0.000 0.804 290 E CB -0.003 29.734 29.700 0.061 0.000 0.740 290 E HN 0.482 nan 8.360 nan 0.000 0.454 291 E N -0.257 119.977 120.200 0.056 0.000 2.265 291 E HA -0.174 4.177 4.350 0.001 0.000 0.196 291 E C 1.609 178.232 176.600 0.039 0.000 0.996 291 E CA 1.092 57.518 56.400 0.043 0.000 0.832 291 E CB 0.128 29.851 29.700 0.038 0.000 0.756 291 E HN 0.413 nan 8.360 nan 0.000 0.491 292 Q N -0.969 118.857 119.800 0.043 0.000 2.247 292 Q HA 0.178 4.519 4.340 0.001 0.000 0.204 292 Q C 0.688 176.710 176.000 0.037 0.000 0.872 292 Q CA 0.297 56.123 55.803 0.038 0.000 0.951 292 Q CB 1.182 29.942 28.738 0.037 0.000 1.099 292 Q HN 0.262 nan 8.270 nan 0.000 0.501 293 G N 1.479 110.302 108.800 0.039 0.000 2.273 293 G HA2 -0.276 3.685 3.960 0.001 0.000 0.280 293 G HA3 -0.276 3.685 3.960 0.001 0.000 0.280 293 G C -0.110 174.810 174.900 0.035 0.000 1.047 293 G CA 0.312 45.434 45.100 0.035 0.000 0.869 293 G HN 0.249 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.248 121.223 0.041 0.000 2.949 294 L HA 0.000 4.341 4.340 0.001 0.000 0.249 294 L CA 0.000 54.864 54.840 0.039 0.000 0.813 294 L CB 0.000 42.086 42.059 0.045 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502