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 2ex0_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FKHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTWEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSN DATA SEQUENCE KQVKSKEDAL NNPYVKVMRR LGIIDESQVI FWDSLKQLGG GL 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.294 176.300 -0.010 0.000 1.140 25 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 25 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 26 K N -0.147 120.235 120.400 -0.029 0.000 2.482 26 K HA 0.752 5.072 4.320 -0.000 0.000 0.251 26 K C -1.611 174.916 176.600 -0.121 0.000 0.936 26 K CA -0.334 55.916 56.287 -0.063 0.000 0.791 26 K CB 2.202 34.672 32.500 -0.049 0.000 1.213 26 K HN 0.797 nan 8.250 nan 0.000 0.428 27 T N 4.593 119.065 114.554 -0.136 0.000 2.806 27 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 27 T C -0.075 174.409 174.700 -0.360 0.000 0.966 27 T CA -0.347 61.664 62.100 -0.149 0.000 1.060 27 T CB 0.329 69.213 68.868 0.026 0.000 0.927 27 T HN 0.390 nan 8.240 nan 0.000 0.485 28 I N 2.742 123.107 120.570 -0.341 0.000 2.406 28 I HA 0.289 4.458 4.170 -0.000 0.000 0.290 28 I C 0.221 176.154 176.117 -0.305 0.000 0.999 28 I CA -0.726 60.298 61.300 -0.459 0.000 1.124 28 I CB 1.975 39.661 38.000 -0.523 0.000 1.289 28 I HN 0.483 nan 8.210 nan 0.000 0.441 29 T N 7.168 121.556 114.554 -0.276 0.000 2.767 29 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 29 T C -0.361 173.987 174.700 -0.587 0.000 0.973 29 T CA -0.377 61.515 62.100 -0.345 0.000 0.996 29 T CB 0.919 69.588 68.868 -0.333 0.000 0.927 29 T HN 0.149 nan 8.240 nan 0.000 0.456 30 L N 3.780 124.681 121.223 -0.536 0.000 2.322 30 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 30 L C -1.050 175.525 176.870 -0.491 0.000 1.014 30 L CA -0.649 53.895 54.840 -0.493 0.000 0.815 30 L CB 1.028 42.906 42.059 -0.302 0.000 1.247 30 L HN 0.591 nan 8.230 nan 0.000 0.421 31 Y N 4.416 124.509 120.300 -0.345 0.000 2.464 31 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 31 Y C -0.474 175.351 175.900 -0.126 0.000 0.969 31 Y CA -0.620 57.319 58.100 -0.268 0.000 1.270 31 Y CB 0.929 39.107 38.460 -0.469 0.000 1.103 31 Y HN 0.321 nan 8.280 nan 0.000 0.491 32 L N 3.668 124.950 121.223 0.098 0.000 2.362 32 L HA 0.679 5.018 4.340 -0.000 0.000 0.275 32 L C -1.082 175.850 176.870 0.103 0.000 0.998 32 L CA -0.701 54.184 54.840 0.075 0.000 0.820 32 L CB 2.190 44.264 42.059 0.026 0.000 1.270 32 L HN 0.468 nan 8.230 nan 0.000 0.415 33 D N 3.511 123.972 120.400 0.102 0.000 2.711 33 D HA 0.183 4.823 4.640 -0.000 0.000 0.204 33 D C -2.433 173.927 176.300 0.101 0.000 1.257 33 D CA -0.706 53.362 54.000 0.114 0.000 0.808 33 D CB 2.577 43.449 40.800 0.120 0.000 1.780 33 D HN 0.131 nan 8.370 nan 0.000 0.537 34 P HA 0.221 nan 4.420 nan 0.000 0.245 34 P C 0.263 177.593 177.300 0.049 0.000 1.203 34 P CA 0.163 63.272 63.100 0.014 0.000 0.792 34 P CB 0.722 32.358 31.700 -0.108 0.000 0.997 35 A N 0.153 123.039 122.820 0.110 0.000 3.516 35 A HA 0.570 4.890 4.320 -0.000 0.000 0.164 35 A C 1.700 179.394 177.584 0.184 0.000 1.887 35 A CA 0.323 52.439 52.037 0.132 0.000 0.978 35 A CB -0.304 18.800 19.000 0.174 0.000 1.863 35 A HN -0.022 nan 8.150 nan 0.000 0.697 36 S N -2.097 113.722 115.700 0.198 0.000 3.039 36 S HA 0.101 4.571 4.470 -0.000 0.000 0.251 36 S C 1.709 176.437 174.600 0.215 0.000 1.064 36 S CA 0.483 58.856 58.200 0.290 0.000 0.822 36 S CB -0.469 62.855 63.200 0.207 0.000 0.802 36 S HN 0.474 nan 8.310 nan 0.000 0.519 37 L N 3.553 124.879 121.223 0.173 0.000 2.012 37 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 37 L C -1.418 175.468 176.870 0.027 0.000 1.073 37 L CA 2.146 57.068 54.840 0.137 0.000 0.748 37 L CB -1.420 40.764 42.059 0.209 0.000 0.891 37 L HN 0.134 nan 8.230 nan 0.000 0.431 38 P HA -0.139 nan 4.420 nan 0.000 0.215 38 P C 1.598 178.746 177.300 -0.253 0.000 1.153 38 P CA 2.019 65.074 63.100 -0.076 0.000 0.853 38 P CB -0.203 31.572 31.700 0.125 0.000 0.788 39 A N -0.461 122.289 122.820 -0.116 0.000 1.908 39 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 39 A C 2.205 179.528 177.584 -0.434 0.000 1.181 39 A CA 1.621 53.519 52.037 -0.232 0.000 0.627 39 A CB -1.763 17.176 19.000 -0.101 0.000 0.818 39 A HN 0.117 nan 8.150 nan 0.000 0.445 40 L N -0.355 120.653 121.223 -0.358 0.000 2.083 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 40 L C 2.353 179.118 176.870 -0.175 0.000 1.083 40 L CA 1.243 55.924 54.840 -0.265 0.000 0.752 40 L CB -0.604 41.422 42.059 -0.056 0.000 0.899 40 L HN 0.455 nan 8.230 nan 0.000 0.433 41 N N -0.349 118.148 118.700 -0.340 0.000 2.216 41 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 41 N C 1.853 177.057 175.510 -0.510 0.000 1.017 41 N CA 1.046 53.810 53.050 -0.476 0.000 0.861 41 N CB 0.019 38.017 38.487 -0.815 0.000 0.986 41 N HN 0.508 nan 8.380 nan 0.000 0.428 42 Q N 0.508 119.962 119.800 -0.577 0.000 2.123 42 Q HA 0.056 4.396 4.340 -0.000 0.000 0.199 42 Q C 2.131 177.803 176.000 -0.545 0.000 0.966 42 Q CA 0.653 56.129 55.803 -0.545 0.000 0.845 42 Q CB 0.070 28.543 28.738 -0.441 0.000 0.907 42 Q HN 0.326 nan 8.270 nan 0.000 0.439 43 L N -0.179 120.850 121.223 -0.324 0.000 2.217 43 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 43 L C 2.361 179.325 176.870 0.156 0.000 1.107 43 L CA 0.456 55.248 54.840 -0.080 0.000 0.783 43 L CB -0.194 41.774 42.059 -0.152 0.000 0.919 43 L HN 0.331 nan 8.230 nan 0.000 0.442 44 M N 0.388 120.041 119.600 0.088 0.000 2.156 44 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 44 M C 1.682 177.945 176.300 -0.062 0.000 1.067 44 M CA 1.849 57.109 55.300 -0.065 0.000 1.131 44 M CB -0.395 32.046 32.600 -0.265 0.000 1.368 44 M HN 0.145 nan 8.290 nan 0.000 0.416 45 D N -0.819 119.530 120.400 -0.085 0.000 2.117 45 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 45 D C 1.788 178.127 176.300 0.064 0.000 0.987 45 D CA 1.483 55.474 54.000 -0.015 0.000 0.829 45 D CB -0.269 40.534 40.800 0.005 0.000 0.961 45 D HN 0.400 nan 8.370 nan 0.000 0.460 46 F N 1.043 120.895 119.950 -0.164 0.000 2.102 46 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 46 F C 2.253 178.072 175.800 0.030 0.000 1.105 46 F CA 1.625 59.596 58.000 -0.049 0.000 1.239 46 F CB -1.026 37.922 39.000 -0.086 0.000 0.991 46 F HN -0.066 nan 8.300 nan 0.000 0.474 47 T N 0.596 115.110 114.554 -0.067 0.000 2.684 47 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 47 T C 1.855 176.419 174.700 -0.228 0.000 1.036 47 T CA 1.895 63.891 62.100 -0.173 0.000 1.148 47 T CB -0.391 68.555 68.868 0.130 0.000 0.863 47 T HN 0.415 nan 8.240 nan 0.000 0.436 48 Q N 0.781 120.508 119.800 -0.122 0.000 2.234 48 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 48 Q C 1.166 177.101 176.000 -0.108 0.000 0.980 48 Q CA 1.153 56.889 55.803 -0.110 0.000 0.869 48 Q CB -0.197 28.500 28.738 -0.068 0.000 0.912 48 Q HN 0.565 nan 8.270 nan 0.000 0.436 49 N N 0.749 119.396 118.700 -0.089 0.000 2.238 49 N HA -0.030 4.709 4.740 -0.000 0.000 0.222 49 N C 0.419 175.885 175.510 -0.073 0.000 1.133 49 N CA -0.127 52.889 53.050 -0.057 0.000 0.854 49 N CB 0.325 38.809 38.487 -0.005 0.000 1.041 49 N HN 0.243 nan 8.380 nan 0.000 0.510 50 N N 0.444 118.998 118.700 -0.242 0.000 2.571 50 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 50 N C 1.125 176.589 175.510 -0.077 0.000 1.154 50 N CA 1.025 53.895 53.050 -0.301 0.000 0.907 50 N CB -0.263 37.678 38.487 -0.909 0.000 0.977 50 N HN 0.403 nan 8.380 nan 0.000 0.449 51 E N 0.239 120.394 120.200 -0.075 0.000 2.299 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 51 E C 0.292 176.911 176.600 0.033 0.000 0.998 51 E CA 0.652 57.025 56.400 -0.046 0.000 0.851 51 E CB -0.475 29.188 29.700 -0.061 0.000 0.795 51 E HN 0.461 nan 8.360 nan 0.000 0.492 52 D N 0.420 120.876 120.400 0.094 0.000 2.393 52 D HA 0.078 4.718 4.640 -0.000 0.000 0.232 52 D C 0.483 176.963 176.300 0.300 0.000 1.192 52 D CA -0.257 53.833 54.000 0.150 0.000 0.882 52 D CB 0.878 41.756 40.800 0.131 0.000 1.038 52 D HN 0.010 nan 8.370 nan 0.000 0.499 53 K N 1.693 122.220 120.400 0.212 0.000 2.459 53 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 53 K C 1.495 178.274 176.600 0.299 0.000 1.030 53 K CA 0.455 56.876 56.287 0.223 0.000 1.026 53 K CB 0.175 32.640 32.500 -0.059 0.000 0.809 53 K HN 0.481 nan 8.250 nan 0.000 0.504 54 T N -3.553 111.148 114.554 0.245 0.000 3.003 54 T HA 0.038 4.388 4.350 -0.000 0.000 0.261 54 T C 0.477 175.295 174.700 0.198 0.000 1.003 54 T CA -0.395 61.827 62.100 0.203 0.000 0.917 54 T CB -0.380 68.566 68.868 0.130 0.000 1.084 54 T HN 0.140 nan 8.240 nan 0.000 0.522 55 H N 3.980 123.133 119.070 0.139 0.000 3.107 55 H HA 0.263 4.819 4.556 -0.000 0.000 0.301 55 H C -2.693 172.659 175.328 0.040 0.000 0.981 55 H CA -1.080 55.010 56.048 0.070 0.000 1.443 55 H CB 0.345 30.145 29.762 0.063 0.000 1.479 55 H HN 0.105 nan 8.280 nan 0.000 0.564 56 P HA 0.068 nan 4.420 nan 0.000 0.263 56 P C -0.848 176.285 177.300 -0.278 0.000 1.195 56 P CA 0.537 63.458 63.100 -0.298 0.000 0.762 56 P CB 0.479 31.808 31.700 -0.618 0.000 0.799 57 R N 3.328 123.757 120.500 -0.120 0.000 2.628 57 R HA 0.643 4.983 4.340 -0.000 0.000 0.288 57 R C -0.636 175.494 176.300 -0.283 0.000 0.980 57 R CA -0.754 55.178 56.100 -0.280 0.000 0.891 57 R CB 2.045 32.175 30.300 -0.283 0.000 1.188 57 R HN 0.421 nan 8.270 nan 0.000 0.450 58 I N 3.196 123.479 120.570 -0.477 0.000 2.439 58 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 58 I C -0.999 174.846 176.117 -0.453 0.000 1.021 58 I CA -0.562 60.530 61.300 -0.347 0.000 1.091 58 I CB 1.273 39.108 38.000 -0.274 0.000 1.242 58 I HN 0.387 nan 8.210 nan 0.000 0.439 59 F N 3.740 123.495 119.950 -0.325 0.000 2.404 59 F HA 0.544 5.071 4.527 -0.000 0.000 0.354 59 F C 0.988 176.778 175.800 -0.017 0.000 1.122 59 F CA -0.505 57.393 58.000 -0.171 0.000 1.080 59 F CB 1.856 40.691 39.000 -0.274 0.000 1.131 59 F HN 0.469 nan 8.300 nan 0.000 0.471 60 G N 5.469 114.373 108.800 0.173 0.000 4.943 60 G HA2 0.470 4.430 3.960 -0.000 0.000 0.315 60 G HA3 0.470 4.430 3.960 -0.000 0.000 0.315 60 G C -0.865 174.127 174.900 0.154 0.000 1.437 60 G CA -0.311 44.871 45.100 0.137 0.000 1.027 60 G HN 0.534 nan 8.290 nan 0.000 0.567 61 L N 1.395 122.748 121.223 0.216 0.000 2.335 61 L HA 0.212 4.552 4.340 -0.000 0.000 0.268 61 L C 1.485 178.472 176.870 0.195 0.000 1.037 61 L CA -0.563 54.407 54.840 0.215 0.000 0.895 61 L CB 1.339 43.547 42.059 0.249 0.000 1.266 61 L HN 0.218 nan 8.230 nan 0.000 0.439 62 S N 1.154 116.929 115.700 0.126 0.000 2.392 62 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 62 S C 1.729 176.335 174.600 0.009 0.000 1.041 62 S CA 1.631 59.867 58.200 0.059 0.000 1.026 62 S CB -0.147 63.068 63.200 0.025 0.000 0.845 62 S HN 0.596 nan 8.310 nan 0.000 0.465 63 R N -0.620 119.882 120.500 0.004 0.000 2.334 63 R HA 0.266 4.606 4.340 -0.000 0.000 0.216 63 R C -0.879 175.085 176.300 -0.560 0.000 0.905 63 R CA 0.080 56.025 56.100 -0.259 0.000 1.064 63 R CB 0.246 30.341 30.300 -0.343 0.000 1.046 63 R HN 0.265 nan 8.270 nan 0.000 0.508 64 F N 0.750 120.671 119.950 -0.049 0.000 2.507 64 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 64 F C -0.012 175.732 175.800 -0.092 0.000 1.136 64 F CA -1.055 56.898 58.000 -0.078 0.000 0.930 64 F CB 1.664 40.614 39.000 -0.083 0.000 1.166 64 F HN -0.325 nan 8.300 nan 0.000 0.436 65 K N 5.473 125.875 120.400 0.003 0.000 2.281 65 K HA 0.504 4.824 4.320 -0.000 0.000 0.272 65 K C -0.654 175.880 176.600 -0.109 0.000 1.048 65 K CA -0.334 55.899 56.287 -0.089 0.000 0.898 65 K CB 0.626 33.052 32.500 -0.124 0.000 1.128 65 K HN 0.698 nan 8.250 nan 0.000 0.460 66 I N 6.847 127.311 120.570 -0.176 0.000 2.471 66 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 66 I C -1.873 174.126 176.117 -0.197 0.000 1.079 66 I CA -2.137 59.049 61.300 -0.190 0.000 1.398 66 I CB 0.823 38.691 38.000 -0.220 0.000 1.403 66 I HN 0.479 nan 8.210 nan 0.000 0.530 67 P HA 0.008 nan 4.420 nan 0.000 0.267 67 P C -0.070 177.170 177.300 -0.100 0.000 1.200 67 P CA -0.029 62.997 63.100 -0.123 0.000 0.772 67 P CB 0.607 32.242 31.700 -0.108 0.000 0.855 68 D N 1.467 121.814 120.400 -0.089 0.000 2.116 68 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 68 D C 1.348 177.643 176.300 -0.008 0.000 0.998 68 D CA 1.648 55.614 54.000 -0.058 0.000 0.836 68 D CB -0.605 40.163 40.800 -0.053 0.000 0.951 68 D HN 0.517 nan 8.370 nan 0.000 0.449 69 N N 0.102 118.797 118.700 -0.009 0.000 2.609 69 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 69 N C 1.148 176.694 175.510 0.061 0.000 1.157 69 N CA 0.510 53.572 53.050 0.020 0.000 0.918 69 N CB -0.063 38.428 38.487 0.006 0.000 0.978 69 N HN 0.214 nan 8.380 nan 0.000 0.448 70 I N 0.360 120.968 120.570 0.063 0.000 2.729 70 I HA 0.108 4.278 4.170 -0.000 0.000 0.256 70 I C 2.079 178.398 176.117 0.336 0.000 1.115 70 I CA 0.160 61.557 61.300 0.161 0.000 1.446 70 I CB -0.582 37.399 38.000 -0.032 0.000 1.176 70 I HN 0.051 nan 8.210 nan 0.000 0.446 71 I N 1.501 122.202 120.570 0.219 0.000 2.163 71 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 71 I C 2.398 178.687 176.117 0.288 0.000 1.085 71 I CA 2.139 63.611 61.300 0.286 0.000 1.347 71 I CB -0.605 37.495 38.000 0.166 0.000 1.044 71 I HN 0.298 nan 8.210 nan 0.000 0.408 72 T N -1.992 112.663 114.554 0.169 0.000 3.155 72 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 72 T C 1.488 176.238 174.700 0.084 0.000 1.160 72 T CA 0.699 62.867 62.100 0.113 0.000 1.075 72 T CB -0.244 68.660 68.868 0.060 0.000 0.921 72 T HN 0.457 nan 8.240 nan 0.000 0.533 73 Q N -0.414 119.448 119.800 0.104 0.000 2.425 73 Q HA 0.191 4.531 4.340 -0.000 0.000 0.204 73 Q C -0.649 175.111 176.000 -0.399 0.000 0.933 73 Q CA 0.337 56.065 55.803 -0.125 0.000 0.939 73 Q CB 0.228 28.876 28.738 -0.150 0.000 1.044 73 Q HN 0.658 nan 8.270 nan 0.000 0.513 74 Y N -0.070 120.328 120.300 0.163 0.000 2.524 74 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 74 Y C 0.189 176.158 175.900 0.115 0.000 1.012 74 Y CA -1.100 57.103 58.100 0.172 0.000 1.068 74 Y CB 1.389 40.011 38.460 0.270 0.000 1.249 74 Y HN -0.157 nan 8.280 nan 0.000 0.468 75 Q N 1.039 120.981 119.800 0.236 0.000 2.297 75 Q HA 0.337 4.677 4.340 -0.000 0.000 0.269 75 Q C -0.290 175.800 176.000 0.149 0.000 1.051 75 Q CA -0.760 55.129 55.803 0.143 0.000 0.869 75 Q CB 1.335 30.136 28.738 0.104 0.000 1.346 75 Q HN 0.776 nan 8.270 nan 0.000 0.457 76 N N 0.104 118.854 118.700 0.082 0.000 2.735 76 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 76 N C -0.596 174.915 175.510 0.002 0.000 1.083 76 N CA 0.690 53.822 53.050 0.136 0.000 0.703 76 N CB -1.271 37.372 38.487 0.260 0.000 1.005 76 N HN 0.609 nan 8.380 nan 0.000 0.550 77 I N 0.489 120.932 120.570 -0.211 0.000 2.377 77 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 77 I C -0.151 175.647 176.117 -0.532 0.000 0.987 77 I CA -0.575 60.615 61.300 -0.184 0.000 1.185 77 I CB 0.753 38.780 38.000 0.044 0.000 1.341 77 I HN 0.073 nan 8.210 nan 0.000 0.455 78 H N 5.741 124.688 119.070 -0.206 0.000 2.894 78 H HA 0.612 5.168 4.556 -0.000 0.000 0.368 78 H C -1.582 173.418 175.328 -0.547 0.000 1.181 78 H CA -0.432 55.500 56.048 -0.194 0.000 1.146 78 H CB 1.753 31.478 29.762 -0.062 0.000 1.839 78 H HN 0.357 nan 8.280 nan 0.000 0.557 79 F N 0.298 120.373 119.950 0.209 0.000 2.565 79 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 79 F C -0.781 175.072 175.800 0.088 0.000 1.091 79 F CA -0.841 57.245 58.000 0.144 0.000 0.915 79 F CB 1.899 40.949 39.000 0.082 0.000 1.208 79 F HN 0.185 nan 8.300 nan 0.000 0.453 80 V N 1.515 121.552 119.914 0.205 0.000 2.841 80 V HA 0.369 4.489 4.120 -0.000 0.000 0.310 80 V C -0.506 175.643 176.094 0.091 0.000 1.090 80 V CA -1.160 61.198 62.300 0.097 0.000 0.930 80 V CB 2.119 33.946 31.823 0.006 0.000 1.014 80 V HN 0.700 nan 8.190 nan 0.000 0.425 81 E N 2.612 122.843 120.200 0.051 0.000 2.318 81 E HA 0.601 4.951 4.350 -0.000 0.000 0.265 81 E C -1.177 175.430 176.600 0.012 0.000 1.069 81 E CA -0.566 55.856 56.400 0.037 0.000 0.893 81 E CB 1.497 31.209 29.700 0.020 0.000 1.076 81 E HN 0.421 nan 8.360 nan 0.000 0.414 82 L N 1.228 122.457 121.223 0.011 0.000 2.334 82 L HA 0.598 4.938 4.340 -0.000 0.000 0.276 82 L C -0.052 176.813 176.870 -0.009 0.000 1.014 82 L CA -0.723 54.115 54.840 -0.002 0.000 0.815 82 L CB 1.341 43.400 42.059 0.000 0.000 1.268 82 L HN 0.492 nan 8.230 nan 0.000 0.428 83 K N 0.979 121.372 120.400 -0.011 0.000 2.507 83 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 83 K C -0.256 176.342 176.600 -0.003 0.000 0.943 83 K CA -0.652 55.631 56.287 -0.007 0.000 0.808 83 K CB 0.926 33.423 32.500 -0.004 0.000 1.142 83 K HN 0.728 nan 8.250 nan 0.000 0.426 84 D N 2.732 123.127 120.400 -0.008 0.000 2.689 84 D HA -0.182 4.457 4.640 -0.000 0.000 0.237 84 D C -0.355 175.940 176.300 -0.007 0.000 1.148 84 D CA 1.468 55.466 54.000 -0.002 0.000 0.656 84 D CB -0.862 39.950 40.800 0.019 0.000 1.050 84 D HN 0.889 nan 8.370 nan 0.000 0.426 85 N N -0.860 117.810 118.700 -0.050 0.000 2.725 85 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 85 N C -0.208 175.307 175.510 0.008 0.000 1.103 85 N CA 1.198 54.205 53.050 -0.072 0.000 0.707 85 N CB -0.653 37.757 38.487 -0.129 0.000 1.043 85 N HN 0.615 nan 8.380 nan 0.000 0.553 86 R N -0.052 120.455 120.500 0.012 0.000 2.673 86 R HA 0.400 4.740 4.340 -0.000 0.000 0.281 86 R C -2.594 173.703 176.300 -0.006 0.000 0.991 86 R CA -1.473 54.643 56.100 0.027 0.000 0.896 86 R CB 2.562 32.889 30.300 0.045 0.000 1.201 86 R HN -0.108 nan 8.270 nan 0.000 0.457 87 P HA -0.022 nan 4.420 nan 0.000 0.271 87 P C -0.043 177.191 177.300 -0.111 0.000 1.216 87 P CA -0.111 62.952 63.100 -0.062 0.000 0.776 87 P CB 0.836 32.486 31.700 -0.082 0.000 0.881 88 T N -1.690 112.797 114.554 -0.111 0.000 2.748 88 T HA 0.179 4.529 4.350 -0.000 0.000 0.304 88 T C 1.694 176.218 174.700 -0.292 0.000 1.041 88 T CA 0.381 62.398 62.100 -0.138 0.000 1.033 88 T CB -0.351 68.469 68.868 -0.080 0.000 0.995 88 T HN 0.431 nan 8.240 nan 0.000 0.536 89 E N 0.058 120.081 120.200 -0.295 0.000 2.396 89 E HA 0.036 4.386 4.350 -0.000 0.000 0.200 89 E C 2.322 178.685 176.600 -0.394 0.000 1.023 89 E CA 1.449 57.544 56.400 -0.509 0.000 0.857 89 E CB -1.258 28.369 29.700 -0.121 0.000 0.775 89 E HN 0.979 nan 8.360 nan 0.000 0.525 90 A N 0.249 122.943 122.820 -0.210 0.000 2.076 90 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 90 A C 2.336 179.831 177.584 -0.148 0.000 1.160 90 A CA 1.529 53.501 52.037 -0.108 0.000 0.653 90 A CB -0.397 18.573 19.000 -0.051 0.000 0.801 90 A HN 0.653 nan 8.150 nan 0.000 0.455 91 L N -1.124 119.926 121.223 -0.288 0.000 2.042 91 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 91 L C 2.053 178.804 176.870 -0.198 0.000 1.076 91 L CA 2.029 56.703 54.840 -0.278 0.000 0.749 91 L CB -0.800 41.047 42.059 -0.353 0.000 0.893 91 L HN 0.336 nan 8.230 nan 0.000 0.432 92 F N -0.112 119.776 119.950 -0.103 0.000 2.126 92 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 92 F C 2.530 178.290 175.800 -0.067 0.000 1.096 92 F CA 1.501 59.446 58.000 -0.090 0.000 1.255 92 F CB -2.043 37.047 39.000 0.151 0.000 0.997 92 F HN 0.075 nan 8.300 nan 0.000 0.479 93 T N 0.809 115.446 114.554 0.138 0.000 2.788 93 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 93 T C 2.233 176.928 174.700 -0.008 0.000 1.044 93 T CA 1.372 63.517 62.100 0.076 0.000 1.139 93 T CB -0.449 68.454 68.868 0.057 0.000 0.867 93 T HN 0.192 nan 8.240 nan 0.000 0.454 94 I N 0.635 121.160 120.570 -0.075 0.000 2.202 94 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 94 I C 2.214 178.243 176.117 -0.147 0.000 1.091 94 I CA 1.133 62.326 61.300 -0.178 0.000 1.368 94 I CB -0.387 37.447 38.000 -0.276 0.000 1.058 94 I HN 0.182 nan 8.210 nan 0.000 0.410 95 L N 0.333 121.439 121.223 -0.196 0.000 2.191 95 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 95 L C 1.895 178.753 176.870 -0.021 0.000 1.103 95 L CA 1.026 55.736 54.840 -0.218 0.000 0.769 95 L CB -0.695 40.874 42.059 -0.815 0.000 0.908 95 L HN 0.280 nan 8.230 nan 0.000 0.438 96 D N -0.098 120.305 120.400 0.004 0.000 2.264 96 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 96 D C 2.035 178.316 176.300 -0.031 0.000 0.966 96 D CA 0.876 54.909 54.000 0.055 0.000 0.864 96 D CB -0.049 40.801 40.800 0.083 0.000 0.933 96 D HN 0.453 nan 8.370 nan 0.000 0.499 97 Q N -0.675 119.045 119.800 -0.135 0.000 2.515 97 Q HA -0.078 4.261 4.340 -0.000 0.000 0.212 97 Q C -0.202 175.432 176.000 -0.610 0.000 0.970 97 Q CA 0.505 56.093 55.803 -0.358 0.000 0.941 97 Q CB 0.160 28.613 28.738 -0.475 0.000 0.998 97 Q HN 0.388 nan 8.270 nan 0.000 0.518 98 Y N 0.020 120.284 120.300 -0.060 0.000 2.837 98 Y HA 0.208 4.758 4.550 -0.000 0.000 0.356 98 Y C -1.657 174.224 175.900 -0.032 0.000 1.035 98 Y CA -2.333 55.734 58.100 -0.053 0.000 1.165 98 Y CB 0.938 39.344 38.460 -0.090 0.000 1.147 98 Y HN 0.040 nan 8.280 nan 0.000 0.628 99 P HA -0.065 nan 4.420 nan 0.000 0.225 99 P C 0.980 178.308 177.300 0.047 0.000 1.148 99 P CA 0.781 63.904 63.100 0.039 0.000 0.779 99 P CB 0.638 32.345 31.700 0.011 0.000 0.780 100 G N 0.546 109.380 108.800 0.058 0.000 2.494 100 G HA2 0.043 4.003 3.960 -0.000 0.000 0.270 100 G HA3 0.043 4.003 3.960 -0.000 0.000 0.270 100 G C -0.220 174.704 174.900 0.040 0.000 1.423 100 G CA -0.485 44.642 45.100 0.043 0.000 1.055 100 G HN 0.135 nan 8.290 nan 0.000 0.536 101 N N 0.236 118.951 118.700 0.025 0.000 2.470 101 N HA 0.162 4.902 4.740 -0.000 0.000 0.268 101 N C -0.198 175.314 175.510 0.004 0.000 1.136 101 N CA -0.058 53.002 53.050 0.015 0.000 0.961 101 N CB 0.337 38.829 38.487 0.009 0.000 1.067 101 N HN 0.460 nan 8.380 nan 0.000 0.468 102 I N -0.545 120.023 120.570 -0.004 0.000 2.689 102 I HA 0.566 4.736 4.170 -0.000 0.000 0.299 102 I C -0.714 175.371 176.117 -0.053 0.000 1.059 102 I CA -0.877 60.397 61.300 -0.043 0.000 1.055 102 I CB 2.224 40.185 38.000 -0.065 0.000 1.243 102 I HN 0.269 nan 8.210 nan 0.000 0.425 103 E N 5.485 125.635 120.200 -0.083 0.000 2.187 103 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 103 E C -1.376 175.147 176.600 -0.129 0.000 0.896 103 E CA -0.824 55.526 56.400 -0.084 0.000 0.766 103 E CB 2.893 32.556 29.700 -0.062 0.000 1.142 103 E HN 0.528 nan 8.360 nan 0.000 0.408 104 L N 2.990 124.124 121.223 -0.147 0.000 2.264 104 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 104 L C 0.050 176.796 176.870 -0.207 0.000 1.044 104 L CA -0.798 53.926 54.840 -0.194 0.000 0.807 104 L CB 0.644 42.580 42.059 -0.206 0.000 1.192 104 L HN 0.358 nan 8.230 nan 0.000 0.425 105 N N 5.084 123.667 118.700 -0.195 0.000 2.527 105 N HA 0.415 5.155 4.740 -0.000 0.000 0.236 105 N C -0.972 174.401 175.510 -0.230 0.000 0.999 105 N CA -0.277 52.658 53.050 -0.191 0.000 0.935 105 N CB 0.667 39.091 38.487 -0.105 0.000 1.132 105 N HN 0.490 nan 8.380 nan 0.000 0.511 106 I N 2.890 123.282 120.570 -0.296 0.000 2.377 106 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 106 I C -0.342 175.586 176.117 -0.315 0.000 0.987 106 I CA -0.791 60.344 61.300 -0.276 0.000 1.185 106 I CB 0.971 38.781 38.000 -0.317 0.000 1.341 106 I HN 0.386 nan 8.210 nan 0.000 0.455 107 H N 6.245 125.215 119.070 -0.167 0.000 2.481 107 H HA 0.709 5.265 4.556 -0.000 0.000 0.333 107 H C -0.782 174.572 175.328 0.043 0.000 1.066 107 H CA -0.333 55.734 56.048 0.031 0.000 1.209 107 H CB 1.296 31.197 29.762 0.232 0.000 1.445 107 H HN 0.366 nan 8.280 nan 0.000 0.488 108 L N 1.493 122.793 121.223 0.129 0.000 2.327 108 L HA 0.393 4.733 4.340 -0.000 0.000 0.258 108 L C 0.019 177.007 176.870 0.197 0.000 1.024 108 L CA -1.243 53.650 54.840 0.088 0.000 0.825 108 L CB 1.787 43.785 42.059 -0.101 0.000 1.386 108 L HN 0.558 nan 8.230 nan 0.000 0.417 109 N N 1.103 119.912 118.700 0.183 0.000 2.444 109 N HA 0.254 4.994 4.740 -0.000 0.000 0.271 109 N C 0.688 176.301 175.510 0.173 0.000 1.069 109 N CA 0.001 53.188 53.050 0.228 0.000 0.965 109 N CB 1.380 40.028 38.487 0.267 0.000 1.092 109 N HN 0.618 nan 8.380 nan 0.000 0.476 110 I N 3.018 123.695 120.570 0.179 0.000 2.127 110 I HA -0.299 3.870 4.170 -0.000 0.000 0.241 110 I C 2.266 178.412 176.117 0.049 0.000 1.075 110 I CA 1.425 62.805 61.300 0.134 0.000 1.334 110 I CB -0.351 37.771 38.000 0.204 0.000 1.040 110 I HN 0.656 nan 8.210 nan 0.000 0.405 111 A N -0.070 122.741 122.820 -0.015 0.000 1.948 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 111 A C 1.857 179.291 177.584 -0.250 0.000 1.177 111 A CA 1.722 53.645 52.037 -0.189 0.000 0.636 111 A CB -0.773 18.029 19.000 -0.330 0.000 0.815 111 A HN 0.521 nan 8.150 nan 0.000 0.449 112 H N -0.416 118.715 119.070 0.102 0.000 2.505 112 H HA 0.144 4.700 4.556 0.000 0.000 0.286 112 H C 2.056 177.461 175.328 0.129 0.000 1.072 112 H CA 0.677 56.789 56.048 0.107 0.000 1.141 112 H CB -0.044 29.775 29.762 0.094 0.000 1.550 112 H HN 0.705 nan 8.280 nan 0.000 0.547 113 S N 0.177 116.008 115.700 0.217 0.000 2.370 113 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 113 S C 2.178 176.984 174.600 0.344 0.000 1.033 113 S CA 1.246 59.560 58.200 0.189 0.000 1.011 113 S CB -0.866 62.431 63.200 0.163 0.000 0.852 113 S HN 0.115 nan 8.310 nan 0.000 0.457 114 V N 2.019 122.225 119.914 0.487 0.000 2.295 114 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 114 V C 3.095 179.450 176.094 0.435 0.000 1.049 114 V CA 1.968 64.613 62.300 0.575 0.000 1.024 114 V CB -0.822 31.213 31.823 0.353 0.000 0.648 114 V HN 0.463 nan 8.190 nan 0.000 0.447 115 Q N -0.431 119.548 119.800 0.299 0.000 2.079 115 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 115 Q C 2.301 178.425 176.000 0.206 0.000 0.974 115 Q CA 1.461 57.405 55.803 0.236 0.000 0.840 115 Q CB -0.482 28.369 28.738 0.188 0.000 0.898 115 Q HN 0.555 nan 8.270 nan 0.000 0.430 116 L N 0.120 121.450 121.223 0.178 0.000 2.079 116 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 116 L C 2.324 179.246 176.870 0.087 0.000 1.081 116 L CA 0.896 55.800 54.840 0.107 0.000 0.752 116 L CB -0.278 41.830 42.059 0.081 0.000 0.896 116 L HN 0.161 nan 8.230 nan 0.000 0.433 117 I N -0.782 119.860 120.570 0.121 0.000 3.578 117 I HA -0.147 4.023 4.170 -0.000 0.000 0.295 117 I C 2.580 178.806 176.117 0.181 0.000 1.280 117 I CA 0.248 61.593 61.300 0.076 0.000 1.347 117 I CB -0.086 37.898 38.000 -0.027 0.000 1.051 117 I HN 0.204 nan 8.210 nan 0.000 0.460 118 R N 1.580 122.264 120.500 0.306 0.000 2.094 118 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 118 R C -0.650 175.817 176.300 0.279 0.000 1.137 118 R CA 2.233 58.557 56.100 0.373 0.000 0.943 118 R CB -1.240 29.267 30.300 0.346 0.000 0.850 118 R HN 0.254 nan 8.270 nan 0.000 0.433 119 P HA -0.109 nan 4.420 nan 0.000 0.218 119 P C 0.997 178.532 177.300 0.392 0.000 1.149 119 P CA 1.256 64.546 63.100 0.318 0.000 0.817 119 P CB -0.002 31.749 31.700 0.084 0.000 0.785 120 I N -1.379 119.313 120.570 0.204 0.000 2.252 120 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 120 I C 2.149 178.367 176.117 0.169 0.000 1.102 120 I CA 1.320 62.708 61.300 0.147 0.000 1.385 120 I CB -0.583 37.413 38.000 -0.007 0.000 1.064 120 I HN -0.099 nan 8.210 nan 0.000 0.414 121 L N 0.401 121.693 121.223 0.115 0.000 2.217 121 L HA -0.099 4.240 4.340 -0.000 0.000 0.211 121 L C 2.803 179.775 176.870 0.170 0.000 1.107 121 L CA 0.853 55.740 54.840 0.078 0.000 0.783 121 L CB -0.657 41.335 42.059 -0.113 0.000 0.919 121 L HN 0.222 nan 8.230 nan 0.000 0.442 122 A N -0.487 122.471 122.820 0.231 0.000 1.898 122 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 122 A C 2.166 179.869 177.584 0.198 0.000 1.181 122 A CA 1.308 53.484 52.037 0.232 0.000 0.620 122 A CB -0.745 18.429 19.000 0.291 0.000 0.819 122 A HN 0.414 nan 8.150 nan 0.000 0.442 123 Y N 0.155 120.506 120.300 0.085 0.000 2.200 123 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 123 Y C 2.576 178.551 175.900 0.124 0.000 1.137 123 Y CA 2.045 60.148 58.100 0.003 0.000 1.163 123 Y CB -0.256 38.246 38.460 0.070 0.000 0.988 123 Y HN 0.282 nan 8.280 nan 0.000 0.518 124 R N -0.636 120.010 120.500 0.242 0.000 2.083 124 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 124 R C 2.270 178.631 176.300 0.102 0.000 1.137 124 R CA 1.939 58.131 56.100 0.154 0.000 0.951 124 R CB -0.877 29.508 30.300 0.143 0.000 0.851 124 R HN 0.447 nan 8.270 nan 0.000 0.434 125 F N 1.758 121.701 119.950 -0.011 0.000 2.126 125 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 125 F C 2.230 177.958 175.800 -0.120 0.000 1.096 125 F CA 1.880 59.853 58.000 -0.045 0.000 1.255 125 F CB -0.165 38.822 39.000 -0.022 0.000 0.997 125 F HN -0.066 nan 8.300 nan 0.000 0.479 126 K N -1.150 119.134 120.400 -0.192 0.000 2.288 126 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 126 K C -0.125 176.033 176.600 -0.737 0.000 1.048 126 K CA 1.213 57.211 56.287 -0.481 0.000 0.956 126 K CB -0.157 32.082 32.500 -0.436 0.000 0.746 126 K HN 0.397 nan 8.250 nan 0.000 0.461 127 H N -0.297 118.539 119.070 -0.390 0.000 2.674 127 H HA 0.180 4.736 4.556 -0.000 0.000 0.235 127 H C 0.337 175.549 175.328 -0.194 0.000 1.330 127 H CA -0.263 55.597 56.048 -0.314 0.000 1.052 127 H CB 0.325 29.849 29.762 -0.397 0.000 1.954 127 H HN 0.003 nan 8.280 nan 0.000 0.566 128 L N 0.228 121.373 121.223 -0.130 0.000 2.349 128 L HA -0.193 4.147 4.340 -0.000 0.000 0.220 128 L C 1.559 178.402 176.870 -0.046 0.000 1.130 128 L CA 1.690 56.485 54.840 -0.075 0.000 0.791 128 L CB -0.210 41.776 42.059 -0.122 0.000 0.918 128 L HN 0.548 nan 8.230 nan 0.000 0.444 129 D N 0.176 120.543 120.400 -0.054 0.000 2.194 129 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 129 D C 2.014 178.312 176.300 -0.005 0.000 0.964 129 D CA 0.923 54.903 54.000 -0.034 0.000 0.846 129 D CB -0.021 40.751 40.800 -0.046 0.000 0.962 129 D HN 0.438 nan 8.370 nan 0.000 0.490 130 R N -0.165 120.345 120.500 0.015 0.000 2.517 130 R HA 0.295 4.635 4.340 -0.000 0.000 0.265 130 R C -0.695 175.623 176.300 0.031 0.000 0.921 130 R CA -0.262 55.853 56.100 0.024 0.000 1.054 130 R CB 0.591 30.911 30.300 0.033 0.000 1.340 130 R HN 0.044 nan 8.270 nan 0.000 0.551 131 V N 2.513 122.452 119.914 0.042 0.000 2.398 131 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 131 V C -0.246 175.870 176.094 0.037 0.000 1.026 131 V CA -0.535 61.797 62.300 0.053 0.000 0.868 131 V CB 1.433 33.325 31.823 0.115 0.000 0.982 131 V HN 0.454 nan 8.190 nan 0.000 0.443 132 S N 5.110 120.817 115.700 0.013 0.000 2.595 132 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 132 S C -1.060 173.511 174.600 -0.047 0.000 1.117 132 S CA -0.910 57.295 58.200 0.008 0.000 0.873 132 S CB 2.085 65.295 63.200 0.016 0.000 1.108 132 S HN 0.338 nan 8.310 nan 0.000 0.477 133 I N 2.470 122.997 120.570 -0.070 0.000 2.304 133 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 133 I C 1.453 177.487 176.117 -0.138 0.000 1.018 133 I CA -0.077 61.087 61.300 -0.226 0.000 1.260 133 I CB 0.887 38.525 38.000 -0.604 0.000 1.390 133 I HN 1.004 nan 8.210 nan 0.000 0.475 134 Q N 6.290 126.002 119.800 -0.147 0.000 2.033 134 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 134 Q C -0.084 175.859 176.000 -0.095 0.000 0.970 134 Q CA 1.184 56.931 55.803 -0.093 0.000 0.828 134 Q CB 0.644 29.326 28.738 -0.093 0.000 0.895 134 Q HN 0.804 nan 8.270 nan 0.000 0.440 135 Q N -1.207 118.491 119.800 -0.169 0.000 2.776 135 Q HA 0.477 4.817 4.340 -0.000 0.000 0.289 135 Q C -1.739 174.094 176.000 -0.278 0.000 0.912 135 Q CA -0.709 54.994 55.803 -0.166 0.000 0.789 135 Q CB 0.764 29.418 28.738 -0.140 0.000 1.498 135 Q HN 0.136 nan 8.270 nan 0.000 0.408 136 L N 1.141 122.194 121.223 -0.284 0.000 2.381 136 L HA 0.648 4.988 4.340 -0.000 0.000 0.268 136 L C -0.863 175.740 176.870 -0.444 0.000 0.997 136 L CA -0.977 53.622 54.840 -0.401 0.000 0.818 136 L CB 2.191 43.995 42.059 -0.425 0.000 1.310 136 L HN 0.642 nan 8.230 nan 0.000 0.416 137 N N 2.868 121.245 118.700 -0.538 0.000 2.399 137 N HA 0.590 5.330 4.740 -0.000 0.000 0.284 137 N C -1.513 173.638 175.510 -0.598 0.000 1.025 137 N CA -0.448 52.269 53.050 -0.555 0.000 0.885 137 N CB 2.572 40.698 38.487 -0.601 0.000 1.339 137 N HN 0.300 nan 8.380 nan 0.000 0.487 138 L N 3.044 123.882 121.223 -0.641 0.000 2.346 138 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 138 L C -0.996 175.636 176.870 -0.396 0.000 1.006 138 L CA -0.618 53.965 54.840 -0.428 0.000 0.817 138 L CB 1.033 42.885 42.059 -0.345 0.000 1.272 138 L HN 0.400 nan 8.230 nan 0.000 0.421 139 Y N -0.375 120.009 120.300 0.139 0.000 2.499 139 Y HA 0.418 4.968 4.550 -0.000 0.000 0.347 139 Y C -0.166 175.884 175.900 0.251 0.000 0.987 139 Y CA -1.283 56.934 58.100 0.194 0.000 1.044 139 Y CB 1.400 39.908 38.460 0.080 0.000 1.245 139 Y HN 0.465 nan 8.280 nan 0.000 0.461 140 D N 2.037 122.730 120.400 0.489 0.000 2.455 140 D HA -0.096 4.543 4.640 -0.000 0.000 0.241 140 D C 0.695 177.203 176.300 0.347 0.000 1.138 140 D CA 0.526 54.793 54.000 0.445 0.000 0.877 140 D CB 1.043 42.184 40.800 0.568 0.000 1.187 140 D HN 0.768 nan 8.370 nan 0.000 0.451 141 D N 1.615 122.178 120.400 0.273 0.000 2.123 141 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 141 D C 0.894 177.334 176.300 0.234 0.000 0.976 141 D CA 1.162 55.298 54.000 0.227 0.000 0.831 141 D CB 0.653 41.552 40.800 0.165 0.000 0.974 141 D HN 0.605 nan 8.370 nan 0.000 0.469 142 G N -0.455 108.501 108.800 0.260 0.000 2.564 142 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.139 142 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.139 142 G C 0.660 175.705 174.900 0.242 0.000 1.147 142 G CA 0.593 45.858 45.100 0.275 0.000 1.031 142 G HN 0.169 nan 8.290 nan 0.000 0.482 143 S N 0.163 115.877 115.700 0.023 0.000 2.419 143 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 143 S C 2.418 176.900 174.600 -0.195 0.000 1.016 143 S CA 1.888 59.841 58.200 -0.412 0.000 0.974 143 S CB -0.392 62.515 63.200 -0.489 0.000 0.786 143 S HN 0.643 nan 8.310 nan 0.000 0.492 144 M N 1.391 120.959 119.600 -0.054 0.000 2.088 144 M HA -0.262 4.218 4.480 -0.000 0.000 0.256 144 M C 2.005 178.257 176.300 -0.079 0.000 1.071 144 M CA 2.313 57.588 55.300 -0.042 0.000 1.097 144 M CB -0.376 32.218 32.600 -0.010 0.000 1.315 144 M HN 0.285 nan 8.290 nan 0.000 0.406 145 E N -0.582 119.568 120.200 -0.085 0.000 2.118 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 145 E C 1.528 177.879 176.600 -0.416 0.000 0.992 145 E CA 2.011 58.291 56.400 -0.201 0.000 0.804 145 E CB -0.384 29.189 29.700 -0.211 0.000 0.741 145 E HN 0.676 nan 8.360 nan 0.000 0.458 146 Y N -0.780 119.331 120.300 -0.316 0.000 2.220 146 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 146 Y C 2.254 177.925 175.900 -0.381 0.000 1.129 146 Y CA 0.549 58.300 58.100 -0.583 0.000 1.161 146 Y CB -0.429 37.538 38.460 -0.822 0.000 0.997 146 Y HN -0.101 nan 8.280 nan 0.000 0.522 147 V N 0.259 120.080 119.914 -0.155 0.000 2.407 147 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 147 V C 1.641 177.710 176.094 -0.043 0.000 1.055 147 V CA 2.099 64.355 62.300 -0.073 0.000 1.049 147 V CB -0.464 31.334 31.823 -0.041 0.000 0.662 147 V HN 0.389 nan 8.190 nan 0.000 0.455 148 D N -0.089 120.276 120.400 -0.058 0.000 2.117 148 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 148 D C 2.117 178.421 176.300 0.007 0.000 0.982 148 D CA 1.030 55.016 54.000 -0.023 0.000 0.828 148 D CB -0.198 40.588 40.800 -0.023 0.000 0.967 148 D HN 0.329 nan 8.370 nan 0.000 0.464 149 L N 1.004 122.222 121.223 -0.009 0.000 2.131 149 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 149 L C 2.311 179.328 176.870 0.245 0.000 1.092 149 L CA 0.846 55.742 54.840 0.094 0.000 0.759 149 L CB -0.172 41.890 42.059 0.005 0.000 0.903 149 L HN -0.062 nan 8.230 nan 0.000 0.435 150 E N 0.589 120.901 120.200 0.186 0.000 2.160 150 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 150 E C 1.979 178.545 176.600 -0.057 0.000 0.991 150 E CA 1.103 57.582 56.400 0.131 0.000 0.810 150 E CB -0.077 29.680 29.700 0.095 0.000 0.742 150 E HN 0.514 nan 8.360 nan 0.000 0.466 151 K N 0.639 121.025 120.400 -0.024 0.000 2.442 151 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 151 K C 1.352 177.909 176.600 -0.072 0.000 1.042 151 K CA 0.544 56.798 56.287 -0.055 0.000 0.958 151 K CB 0.191 32.677 32.500 -0.023 0.000 0.766 151 K HN -0.012 nan 8.250 nan 0.000 0.474 152 E N 1.120 121.293 120.200 -0.045 0.000 2.479 152 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 152 E C -0.033 176.479 176.600 -0.147 0.000 1.049 152 E CA 0.122 56.513 56.400 -0.016 0.000 0.870 152 E CB 0.093 29.862 29.700 0.115 0.000 0.944 152 E HN 0.354 nan 8.360 nan 0.000 0.492 153 E N 1.287 121.171 120.200 -0.526 0.000 2.413 153 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 153 E C -0.095 176.279 176.600 -0.377 0.000 1.015 153 E CA 0.491 56.325 56.400 -0.942 0.000 0.916 153 E CB 0.159 29.142 29.700 -1.194 0.000 0.947 153 E HN 0.133 nan 8.360 nan 0.000 0.440 154 N N 1.259 119.814 118.700 -0.242 0.000 2.955 154 N HA -0.168 4.572 4.740 -0.000 0.000 0.199 154 N C -0.788 174.692 175.510 -0.051 0.000 0.939 154 N CA 0.728 53.711 53.050 -0.111 0.000 1.028 154 N CB -0.515 37.902 38.487 -0.117 0.000 1.000 154 N HN 0.415 nan 8.380 nan 0.000 0.577 155 K N 1.279 121.658 120.400 -0.035 0.000 2.107 155 K HA 0.128 4.448 4.320 -0.000 0.000 0.251 155 K C -0.304 176.309 176.600 0.021 0.000 1.012 155 K CA -0.399 55.885 56.287 -0.005 0.000 0.920 155 K CB 0.487 32.989 32.500 0.002 0.000 1.033 155 K HN 0.027 nan 8.250 nan 0.000 0.478 156 D N 2.767 123.173 120.400 0.011 0.000 2.402 156 D HA 0.014 4.654 4.640 -0.000 0.000 0.235 156 D C 1.068 177.373 176.300 0.008 0.000 1.226 156 D CA -0.160 53.846 54.000 0.011 0.000 0.918 156 D CB 0.366 41.166 40.800 -0.000 0.000 1.043 156 D HN 0.327 nan 8.370 nan 0.000 0.506 157 I N 2.409 122.993 120.570 0.023 0.000 2.264 157 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 157 I C 2.334 178.425 176.117 -0.043 0.000 1.111 157 I CA 0.738 62.039 61.300 0.002 0.000 1.382 157 I CB -1.348 36.658 38.000 0.008 0.000 1.060 157 I HN 0.337 nan 8.210 nan 0.000 0.418 158 S N 0.884 116.562 115.700 -0.036 0.000 2.359 158 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 158 S C 2.238 176.802 174.600 -0.061 0.000 1.035 158 S CA 1.617 59.785 58.200 -0.054 0.000 1.018 158 S CB -0.145 63.040 63.200 -0.025 0.000 0.876 158 S HN 0.483 nan 8.310 nan 0.000 0.448 159 A N 1.457 124.255 122.820 -0.037 0.000 1.930 159 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 159 A C 2.118 179.678 177.584 -0.039 0.000 1.175 159 A CA 1.429 53.447 52.037 -0.032 0.000 0.627 159 A CB -0.602 18.387 19.000 -0.017 0.000 0.815 159 A HN 0.573 nan 8.150 nan 0.000 0.443 160 E N 0.159 120.336 120.200 -0.039 0.000 2.077 160 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 160 E C 1.991 178.550 176.600 -0.069 0.000 0.989 160 E CA 1.115 57.493 56.400 -0.036 0.000 0.800 160 E CB -0.444 29.243 29.700 -0.022 0.000 0.746 160 E HN 0.733 nan 8.360 nan 0.000 0.452 161 I N 1.156 121.650 120.570 -0.126 0.000 2.142 161 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 161 I C 2.397 178.401 176.117 -0.189 0.000 1.078 161 I CA 1.319 62.478 61.300 -0.234 0.000 1.343 161 I CB -0.237 37.504 38.000 -0.431 0.000 1.046 161 I HN 0.039 nan 8.210 nan 0.000 0.405 162 K N 0.125 120.444 120.400 -0.135 0.000 2.063 162 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 162 K C 2.159 178.740 176.600 -0.033 0.000 1.048 162 K CA 1.545 57.788 56.287 -0.073 0.000 0.928 162 K CB -0.226 32.248 32.500 -0.044 0.000 0.713 162 K HN 0.165 nan 8.250 nan 0.000 0.442 163 Q N 0.943 120.729 119.800 -0.024 0.000 2.079 163 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 163 Q C 1.887 177.909 176.000 0.037 0.000 0.974 163 Q CA 1.836 57.641 55.803 0.002 0.000 0.840 163 Q CB -0.267 28.473 28.738 0.003 0.000 0.898 163 Q HN 0.304 nan 8.270 nan 0.000 0.430 164 A N 0.400 123.242 122.820 0.037 0.000 1.933 164 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 164 A C 1.929 179.588 177.584 0.125 0.000 1.175 164 A CA 1.659 53.766 52.037 0.115 0.000 0.628 164 A CB -0.594 18.391 19.000 -0.026 0.000 0.814 164 A HN 0.557 nan 8.150 nan 0.000 0.444 165 E N -0.041 120.178 120.200 0.032 0.000 2.085 165 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 165 E C 2.057 178.693 176.600 0.061 0.000 0.994 165 E CA 1.479 57.904 56.400 0.041 0.000 0.801 165 E CB -0.186 29.531 29.700 0.029 0.000 0.743 165 E HN 0.608 nan 8.360 nan 0.000 0.453 166 K N 0.713 121.141 120.400 0.046 0.000 2.057 166 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 166 K C 2.232 178.858 176.600 0.044 0.000 1.049 166 K CA 1.236 57.547 56.287 0.040 0.000 0.931 166 K CB -0.101 32.412 32.500 0.022 0.000 0.714 166 K HN 0.155 nan 8.250 nan 0.000 0.440 167 Q N 0.475 120.290 119.800 0.026 0.000 2.230 167 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 167 Q C 2.075 178.018 176.000 -0.096 0.000 0.963 167 Q CA 0.664 56.401 55.803 -0.110 0.000 0.866 167 Q CB -0.044 28.546 28.738 -0.248 0.000 0.931 167 Q HN 0.179 nan 8.270 nan 0.000 0.452 168 L N 0.074 121.394 121.223 0.162 0.000 2.072 168 L HA -0.079 4.260 4.340 -0.000 0.000 0.205 168 L C 2.290 179.273 176.870 0.188 0.000 1.079 168 L CA 1.789 56.799 54.840 0.282 0.000 0.752 168 L CB -0.838 41.346 42.059 0.207 0.000 0.906 168 L HN 0.028 nan 8.230 nan 0.000 0.436 169 S N -1.224 114.538 115.700 0.105 0.000 2.374 169 S HA -0.312 4.158 4.470 -0.000 0.000 0.227 169 S C 2.276 176.934 174.600 0.097 0.000 1.037 169 S CA 1.530 59.770 58.200 0.066 0.000 1.024 169 S CB -0.686 62.540 63.200 0.044 0.000 0.861 169 S HN 0.766 nan 8.310 nan 0.000 0.456 170 H N -0.632 118.450 119.070 0.020 0.000 2.353 170 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 170 H C 2.060 177.426 175.328 0.063 0.000 1.090 170 H CA 2.005 58.057 56.048 0.007 0.000 1.327 170 H CB -0.785 28.948 29.762 -0.050 0.000 1.383 170 H HN 0.592 nan 8.280 nan 0.000 0.508 171 Y N 1.225 121.598 120.300 0.122 0.000 2.165 171 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 171 Y C 2.539 178.508 175.900 0.116 0.000 1.155 171 Y CA 1.469 59.628 58.100 0.097 0.000 1.164 171 Y CB -0.864 37.647 38.460 0.085 0.000 0.978 171 Y HN 0.261 nan 8.280 nan 0.000 0.513 172 L N -0.167 121.127 121.223 0.119 0.000 2.093 172 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 172 L C 2.131 179.041 176.870 0.068 0.000 1.085 172 L CA 1.595 56.471 54.840 0.060 0.000 0.755 172 L CB -0.763 41.354 42.059 0.096 0.000 0.904 172 L HN 0.282 nan 8.230 nan 0.000 0.435 173 L N -1.179 120.060 121.223 0.027 0.000 2.156 173 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 173 L C 2.076 178.906 176.870 -0.066 0.000 1.095 173 L CA 1.585 56.429 54.840 0.007 0.000 0.770 173 L CB -0.661 41.351 42.059 -0.078 0.000 0.914 173 L HN 0.530 nan 8.230 nan 0.000 0.439 174 T N -5.909 108.502 114.554 -0.238 0.000 2.959 174 T HA 0.281 4.631 4.350 -0.000 0.000 0.254 174 T C 1.389 175.756 174.700 -0.556 0.000 1.003 174 T CA 0.506 62.280 62.100 -0.544 0.000 0.950 174 T CB 1.050 69.711 68.868 -0.345 0.000 1.090 174 T HN 0.324 nan 8.240 nan 0.000 0.503 175 G N 1.860 110.582 108.800 -0.130 0.000 2.157 175 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 175 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 175 G C -0.114 174.969 174.900 0.305 0.000 0.979 175 G CA 0.146 45.284 45.100 0.064 0.000 0.650 175 G HN 0.692 nan 8.290 nan 0.000 0.529 176 K N 0.061 120.606 120.400 0.242 0.000 2.143 176 K HA 0.661 4.981 4.320 -0.000 0.000 0.272 176 K C 0.272 176.844 176.600 -0.047 0.000 1.001 176 K CA -0.506 55.853 56.287 0.120 0.000 0.915 176 K CB 1.451 34.003 32.500 0.086 0.000 1.047 176 K HN 0.247 nan 8.250 nan 0.000 0.458 177 I N 2.589 123.009 120.570 -0.249 0.000 2.377 177 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 177 I C -0.368 175.504 176.117 -0.409 0.000 0.987 177 I CA -0.762 60.224 61.300 -0.523 0.000 1.185 177 I CB 1.343 39.104 38.000 -0.398 0.000 1.341 177 I HN 0.425 nan 8.210 nan 0.000 0.455 178 K N 6.782 126.807 120.400 -0.625 0.000 2.604 178 K HA 0.407 4.727 4.320 -0.000 0.000 0.313 178 K C -2.208 174.031 176.600 -0.601 0.000 1.206 178 K CA -0.273 55.743 56.287 -0.453 0.000 1.059 178 K CB 0.314 32.589 32.500 -0.375 0.000 1.363 178 K HN 0.304 nan 8.250 nan 0.000 0.494 179 F N 2.533 122.408 119.950 -0.124 0.000 2.493 179 F HA 0.307 4.834 4.527 -0.000 0.000 0.329 179 F C 1.024 176.781 175.800 -0.073 0.000 1.126 179 F CA -0.840 57.100 58.000 -0.101 0.000 0.937 179 F CB 2.069 41.008 39.000 -0.101 0.000 1.146 179 F HN 0.466 nan 8.300 nan 0.000 0.442 180 D N 0.490 120.962 120.400 0.120 0.000 2.178 180 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 180 D C 0.547 176.886 176.300 0.064 0.000 0.980 180 D CA 1.552 55.586 54.000 0.057 0.000 0.842 180 D CB 0.146 40.964 40.800 0.030 0.000 0.948 180 D HN 0.208 nan 8.370 nan 0.000 0.472 181 N N -0.664 118.088 118.700 0.086 0.000 2.746 181 N HA 0.146 4.886 4.740 -0.000 0.000 0.250 181 N C -2.275 173.232 175.510 -0.006 0.000 1.146 181 N CA -1.684 51.387 53.050 0.036 0.000 0.828 181 N CB 1.757 40.253 38.487 0.015 0.000 1.158 181 N HN -0.237 nan 8.380 nan 0.000 0.519 182 P HA -0.073 nan 4.420 nan 0.000 0.216 182 P C 1.073 178.308 177.300 -0.107 0.000 1.150 182 P CA 1.370 64.432 63.100 -0.063 0.000 0.837 182 P CB 0.494 32.200 31.700 0.010 0.000 0.786 183 T N -0.476 114.058 114.554 -0.034 0.000 2.701 183 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 183 T C 1.678 176.421 174.700 0.073 0.000 1.040 183 T CA 0.930 63.041 62.100 0.018 0.000 1.147 183 T CB -0.649 68.250 68.868 0.052 0.000 0.865 183 T HN -0.027 nan 8.240 nan 0.000 0.426 184 I N 1.772 122.370 120.570 0.047 0.000 2.493 184 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 184 I C 2.827 178.921 176.117 -0.039 0.000 1.160 184 I CA 0.652 62.005 61.300 0.088 0.000 1.445 184 I CB -1.519 36.488 38.000 0.011 0.000 1.086 184 I HN 0.169 nan 8.210 nan 0.000 0.433 185 A N 0.993 123.649 122.820 -0.273 0.000 2.024 185 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 185 A C 2.356 179.574 177.584 -0.610 0.000 1.164 185 A CA 1.185 52.823 52.037 -0.665 0.000 0.643 185 A CB -0.586 17.578 19.000 -1.394 0.000 0.806 185 A HN 0.363 nan 8.150 nan 0.000 0.451 186 R N -2.071 118.212 120.500 -0.361 0.000 2.237 186 R HA -0.103 4.237 4.340 -0.000 0.000 0.219 186 R C 0.405 176.535 176.300 -0.283 0.000 1.080 186 R CA 1.277 57.210 56.100 -0.278 0.000 0.995 186 R CB -0.243 29.772 30.300 -0.475 0.000 0.875 186 R HN 0.715 nan 8.270 nan 0.000 0.462 187 Y N -1.171 119.167 120.300 0.062 0.000 2.584 187 Y HA 0.132 4.682 4.550 0.000 0.000 0.254 187 Y C 1.145 177.165 175.900 0.199 0.000 1.177 187 Y CA -0.515 57.666 58.100 0.135 0.000 1.216 187 Y CB 0.965 39.422 38.460 -0.006 0.000 1.172 187 Y HN -0.128 nan 8.280 nan 0.000 0.529 188 V N -5.261 114.694 119.914 0.068 0.000 3.214 188 V HA 0.140 4.260 4.120 -0.000 0.000 0.330 188 V C 0.831 176.981 176.094 0.093 0.000 1.403 188 V CA -0.619 61.773 62.300 0.153 0.000 1.143 188 V CB -0.905 30.896 31.823 -0.037 0.000 1.098 188 V HN 0.361 nan 8.190 nan 0.000 0.463 189 W N 1.922 123.408 121.300 0.310 0.000 2.364 189 W HA -0.155 4.505 4.660 0.000 0.000 0.281 189 W C 2.675 179.273 176.519 0.131 0.000 1.219 189 W CA 1.740 59.216 57.345 0.219 0.000 1.220 189 W CB -0.213 29.381 29.460 0.224 0.000 1.127 189 W HN 0.511 nan 8.180 nan 0.000 0.556 190 Q N 0.645 120.658 119.800 0.355 0.000 2.364 190 Q HA -0.178 4.161 4.340 -0.000 0.000 0.209 190 Q C 1.848 177.899 176.000 0.086 0.000 0.977 190 Q CA 1.761 57.670 55.803 0.177 0.000 0.885 190 Q CB -0.863 27.924 28.738 0.081 0.000 0.941 190 Q HN 0.301 nan 8.270 nan 0.000 0.464 191 S N -0.434 115.333 115.700 0.111 0.000 2.474 191 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 191 S C 1.682 176.241 174.600 -0.068 0.000 0.997 191 S CA 0.530 58.765 58.200 0.058 0.000 0.949 191 S CB 0.254 63.514 63.200 0.099 0.000 0.766 191 S HN 0.524 nan 8.310 nan 0.000 0.517 192 A N -0.191 122.506 122.820 -0.205 0.000 2.009 192 A HA 0.673 4.993 4.320 -0.000 0.000 0.197 192 A C 0.209 177.421 177.584 -0.620 0.000 1.471 192 A CA -0.098 51.604 52.037 -0.558 0.000 0.973 192 A CB 0.347 18.736 19.000 -1.019 0.000 1.020 192 A HN 0.425 nan 8.150 nan 0.000 0.476 193 F N -1.218 118.812 119.950 0.133 0.000 2.640 193 F HA 0.613 5.140 4.527 0.000 0.000 0.324 193 F C -2.936 172.884 175.800 0.033 0.000 1.077 193 F CA -3.189 54.851 58.000 0.067 0.000 0.965 193 F CB 0.478 39.505 39.000 0.046 0.000 1.351 193 F HN -0.267 nan 8.300 nan 0.000 0.487 194 P HA 0.368 nan 4.420 nan 0.000 0.276 194 P C -1.210 176.104 177.300 0.025 0.000 1.235 194 P CA -0.233 62.907 63.100 0.067 0.000 0.772 194 P CB 1.005 32.720 31.700 0.025 0.000 0.871 195 V N 0.205 120.105 119.914 -0.024 0.000 3.114 195 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 195 V C -1.053 174.917 176.094 -0.207 0.000 1.168 195 V CA -1.156 61.057 62.300 -0.145 0.000 1.015 195 V CB 2.513 34.249 31.823 -0.144 0.000 1.050 195 V HN 0.379 nan 8.190 nan 0.000 0.433 196 K N 1.728 121.911 120.400 -0.361 0.000 2.565 196 K HA 0.613 4.933 4.320 -0.000 0.000 0.249 196 K C -2.165 174.098 176.600 -0.562 0.000 0.958 196 K CA -0.556 55.510 56.287 -0.368 0.000 0.806 196 K CB 1.896 34.221 32.500 -0.293 0.000 1.194 196 K HN 0.797 nan 8.250 nan 0.000 0.434 197 Y N 1.855 121.868 120.300 -0.478 0.000 2.361 197 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 197 Y C -0.330 175.043 175.900 -0.878 0.000 1.101 197 Y CA -0.434 57.316 58.100 -0.582 0.000 1.137 197 Y CB 1.457 39.491 38.460 -0.709 0.000 1.207 197 Y HN 0.551 nan 8.280 nan 0.000 0.463 198 H N 2.672 121.539 119.070 -0.337 0.000 2.762 198 H HA 0.360 4.916 4.556 -0.000 0.000 0.310 198 H C -1.394 174.002 175.328 0.112 0.000 1.004 198 H CA -0.781 55.176 56.048 -0.151 0.000 1.267 198 H CB 0.263 29.989 29.762 -0.060 0.000 1.437 198 H HN 0.362 nan 8.280 nan 0.000 0.498 199 F N 2.169 122.304 119.950 0.308 0.000 2.404 199 F HA 0.118 4.645 4.527 -0.000 0.000 0.339 199 F C 1.197 177.251 175.800 0.424 0.000 1.105 199 F CA -1.190 57.048 58.000 0.397 0.000 1.087 199 F CB 0.978 40.195 39.000 0.360 0.000 1.143 199 F HN 0.422 nan 8.300 nan 0.000 0.491 200 L N 1.570 123.232 121.223 0.731 0.000 2.093 200 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 200 L C 0.882 177.990 176.870 0.397 0.000 1.085 200 L CA 1.604 56.779 54.840 0.559 0.000 0.755 200 L CB -0.309 42.080 42.059 0.550 0.000 0.904 200 L HN 0.511 nan 8.230 nan 0.000 0.435 201 S N -2.146 113.799 115.700 0.409 0.000 2.652 201 S HA 0.262 4.732 4.470 -0.000 0.000 0.252 201 S C 0.972 175.867 174.600 0.492 0.000 1.219 201 S CA 0.013 58.370 58.200 0.261 0.000 1.151 201 S CB 0.569 63.706 63.200 -0.105 0.000 1.080 201 S HN 0.466 nan 8.310 nan 0.000 0.481 202 T N 0.923 115.757 114.554 0.467 0.000 3.023 202 T HA -0.031 4.318 4.350 -0.000 0.000 0.266 202 T C 1.096 176.021 174.700 0.374 0.000 1.093 202 T CA 0.880 63.280 62.100 0.500 0.000 1.129 202 T CB -0.272 68.894 68.868 0.496 0.000 0.899 202 T HN 0.508 nan 8.240 nan 0.000 0.491 203 D N 0.529 121.091 120.400 0.270 0.000 2.144 203 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 203 D C 1.603 177.991 176.300 0.147 0.000 0.984 203 D CA 1.060 55.165 54.000 0.175 0.000 0.834 203 D CB -0.414 40.456 40.800 0.117 0.000 0.955 203 D HN 0.490 nan 8.370 nan 0.000 0.465 204 Y N 0.639 120.976 120.300 0.063 0.000 2.128 204 Y HA -0.268 4.283 4.550 0.000 0.000 0.284 204 Y C 2.076 177.869 175.900 -0.177 0.000 1.154 204 Y CA 1.566 59.640 58.100 -0.043 0.000 1.149 204 Y CB -0.625 37.826 38.460 -0.015 0.000 0.976 204 Y HN -0.146 nan 8.280 nan 0.000 0.505 205 F N 0.396 120.301 119.950 -0.076 0.000 2.234 205 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 205 F C 2.202 177.858 175.800 -0.240 0.000 1.087 205 F CA 1.793 59.621 58.000 -0.287 0.000 1.340 205 F CB -0.274 38.505 39.000 -0.368 0.000 1.031 205 F HN 0.114 nan 8.300 nan 0.000 0.500 206 E N -0.585 119.652 120.200 0.061 0.000 2.400 206 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 206 E C 1.730 178.309 176.600 -0.035 0.000 1.012 206 E CA 0.381 56.809 56.400 0.045 0.000 0.875 206 E CB 0.114 29.889 29.700 0.125 0.000 0.859 206 E HN 0.331 nan 8.360 nan 0.000 0.498 207 K N 0.183 120.526 120.400 -0.096 0.000 2.348 207 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 207 K C 0.422 176.912 176.600 -0.185 0.000 1.052 207 K CA 0.045 56.270 56.287 -0.102 0.000 1.004 207 K CB 0.884 33.351 32.500 -0.055 0.000 0.873 207 K HN -0.094 nan 8.250 nan 0.000 0.523 208 A N 1.910 124.503 122.820 -0.378 0.000 2.410 208 A HA 0.276 4.596 4.320 -0.000 0.000 0.292 208 A C 1.208 178.572 177.584 -0.366 0.000 1.232 208 A CA 0.481 52.240 52.037 -0.462 0.000 0.893 208 A CB -0.007 18.392 19.000 -1.002 0.000 1.131 208 A HN 0.392 nan 8.150 nan 0.000 0.530 209 E N 3.129 123.245 120.200 -0.140 0.000 2.085 209 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 209 E C 1.412 177.965 176.600 -0.078 0.000 0.994 209 E CA 1.905 58.259 56.400 -0.075 0.000 0.801 209 E CB -1.176 28.528 29.700 0.007 0.000 0.743 209 E HN 1.448 nan 8.360 nan 0.000 0.453 210 F N -0.359 119.527 119.950 -0.106 0.000 2.408 210 F HA 0.178 4.705 4.527 -0.000 0.000 0.300 210 F C 1.810 177.550 175.800 -0.100 0.000 1.090 210 F CA 0.816 58.762 58.000 -0.091 0.000 1.427 210 F CB -0.078 38.871 39.000 -0.085 0.000 1.070 210 F HN 0.106 nan 8.300 nan 0.000 0.549 211 L N 0.500 121.191 121.223 -0.886 0.000 2.628 211 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 211 L C 2.332 179.019 176.870 -0.306 0.000 1.137 211 L CA 0.104 54.534 54.840 -0.683 0.000 0.909 211 L CB -0.502 40.991 42.059 -0.944 0.000 1.137 211 L HN 0.318 nan 8.230 nan 0.000 0.470 212 Q N 1.297 120.973 119.800 -0.205 0.000 2.112 212 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 212 Q C -0.621 175.357 176.000 -0.038 0.000 0.987 212 Q CA 1.934 57.682 55.803 -0.091 0.000 0.858 212 Q CB -0.457 28.249 28.738 -0.054 0.000 0.905 212 Q HN 0.323 nan 8.270 nan 0.000 0.420 213 P HA -0.155 nan 4.420 nan 0.000 0.217 213 P C 1.163 178.479 177.300 0.027 0.000 1.150 213 P CA 0.884 63.983 63.100 -0.002 0.000 0.832 213 P CB -0.055 31.634 31.700 -0.019 0.000 0.787 214 L N 0.019 121.231 121.223 -0.019 0.000 2.072 214 L HA -0.054 4.285 4.340 -0.000 0.000 0.205 214 L C 2.232 179.152 176.870 0.083 0.000 1.079 214 L CA 1.904 56.756 54.840 0.020 0.000 0.752 214 L CB -1.028 40.983 42.059 -0.081 0.000 0.906 214 L HN -0.223 nan 8.230 nan 0.000 0.436 215 K N -0.327 120.097 120.400 0.040 0.000 2.032 215 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 215 K C 1.937 178.633 176.600 0.159 0.000 1.048 215 K CA 2.030 58.367 56.287 0.084 0.000 0.927 215 K CB -0.119 32.424 32.500 0.072 0.000 0.712 215 K HN 0.481 nan 8.250 nan 0.000 0.441 216 E N -0.684 119.588 120.200 0.121 0.000 2.106 216 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 216 E C 1.885 178.570 176.600 0.141 0.000 0.984 216 E CA 1.277 57.746 56.400 0.115 0.000 0.806 216 E CB -0.219 29.532 29.700 0.085 0.000 0.750 216 E HN 0.384 nan 8.360 nan 0.000 0.458 217 Y N 1.430 121.752 120.300 0.037 0.000 2.145 217 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 217 Y C 1.891 177.830 175.900 0.065 0.000 1.145 217 Y CA 1.412 59.535 58.100 0.039 0.000 1.148 217 Y CB -0.234 38.240 38.460 0.023 0.000 0.981 217 Y HN -0.061 nan 8.280 nan 0.000 0.507 218 L N -0.066 121.193 121.223 0.059 0.000 2.131 218 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 218 L C 2.234 179.126 176.870 0.037 0.000 1.092 218 L CA 0.773 55.623 54.840 0.016 0.000 0.759 218 L CB -1.191 40.957 42.059 0.150 0.000 0.903 218 L HN 0.537 nan 8.230 nan 0.000 0.435 219 A N 0.469 123.329 122.820 0.066 0.000 5.251 219 A HA -0.370 3.950 4.320 -0.000 0.000 0.334 219 A C 1.483 178.977 177.584 -0.150 0.000 1.764 219 A CA 1.998 54.022 52.037 -0.021 0.000 0.708 219 A CB -1.234 17.729 19.000 -0.061 0.000 1.420 219 A HN 0.435 nan 8.150 nan 0.000 0.394 220 E N 1.179 121.288 120.200 -0.151 0.000 2.502 220 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 220 E C 0.743 177.225 176.600 -0.196 0.000 1.062 220 E CA 0.465 56.742 56.400 -0.204 0.000 0.867 220 E CB -0.309 29.309 29.700 -0.136 0.000 0.888 220 E HN 0.555 nan 8.360 nan 0.000 0.510 221 N N 0.683 119.315 118.700 -0.113 0.000 2.461 221 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 221 N C 0.085 175.603 175.510 0.013 0.000 1.134 221 N CA 0.274 53.311 53.050 -0.021 0.000 0.878 221 N CB 0.100 38.652 38.487 0.108 0.000 0.972 221 N HN 0.302 nan 8.380 nan 0.000 0.456 222 Y N 0.025 120.221 120.300 -0.173 0.000 2.570 222 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 222 Y C -0.604 175.117 175.900 -0.298 0.000 1.014 222 Y CA -1.356 56.521 58.100 -0.372 0.000 1.063 222 Y CB 0.974 39.104 38.460 -0.550 0.000 1.272 222 Y HN -0.062 nan 8.280 nan 0.000 0.477 223 Q N 1.385 121.073 119.800 -0.187 0.000 2.511 223 Q HA 0.421 4.761 4.340 -0.000 0.000 0.289 223 Q C -1.758 174.285 176.000 0.072 0.000 1.021 223 Q CA -1.334 54.414 55.803 -0.092 0.000 0.785 223 Q CB 2.590 31.220 28.738 -0.180 0.000 1.472 223 Q HN 0.788 nan 8.270 nan 0.000 0.411 224 K N 1.258 121.757 120.400 0.165 0.000 2.295 224 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 224 K C -0.211 176.493 176.600 0.172 0.000 1.011 224 K CA -0.363 56.074 56.287 0.251 0.000 0.953 224 K CB 0.833 33.489 32.500 0.261 0.000 0.956 224 K HN 0.769 nan 8.250 nan 0.000 0.477 225 M N 3.059 122.767 119.600 0.179 0.000 2.251 225 M HA -0.089 4.391 4.480 -0.000 0.000 0.343 225 M C -0.403 175.746 176.300 -0.251 0.000 1.245 225 M CA 0.501 55.774 55.300 -0.045 0.000 1.061 225 M CB 0.366 32.831 32.600 -0.224 0.000 1.723 225 M HN 0.519 nan 8.290 nan 0.000 0.449 226 D N 3.752 124.015 120.400 -0.228 0.000 2.380 226 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 226 D C -0.499 175.646 176.300 -0.258 0.000 1.154 226 D CA 0.009 53.921 54.000 -0.146 0.000 0.859 226 D CB 0.377 41.165 40.800 -0.020 0.000 1.045 226 D HN 0.537 nan 8.370 nan 0.000 0.495 227 W N 1.602 122.951 121.300 0.081 0.000 3.197 227 W HA 0.100 4.760 4.660 -0.000 0.000 0.274 227 W C 1.877 178.429 176.519 0.054 0.000 1.297 227 W CA 0.197 57.578 57.345 0.061 0.000 1.662 227 W CB 0.285 29.781 29.460 0.060 0.000 1.106 227 W HN 0.456 nan 8.180 nan 0.000 0.663 228 T N -3.590 111.092 114.554 0.213 0.000 3.145 228 T HA 0.447 4.797 4.350 -0.000 0.000 0.255 228 T C 1.698 176.451 174.700 0.089 0.000 1.039 228 T CA 0.398 62.592 62.100 0.157 0.000 0.928 228 T CB 0.076 69.022 68.868 0.131 0.000 1.029 228 T HN -0.008 nan 8.240 nan 0.000 0.554 229 A N 1.140 123.987 122.820 0.045 0.000 1.908 229 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 229 A C 1.928 179.494 177.584 -0.030 0.000 1.181 229 A CA 1.519 53.544 52.037 -0.020 0.000 0.627 229 A CB -1.261 17.693 19.000 -0.078 0.000 0.818 229 A HN 0.631 nan 8.150 nan 0.000 0.445 230 Y N 0.699 120.916 120.300 -0.138 0.000 2.151 230 Y HA -0.273 4.276 4.550 -0.000 0.000 0.284 230 Y C 2.386 178.251 175.900 -0.059 0.000 1.166 230 Y CA 2.330 60.345 58.100 -0.142 0.000 1.163 230 Y CB -0.123 38.276 38.460 -0.101 0.000 0.974 230 Y HN 0.347 nan 8.280 nan 0.000 0.511 231 Q N -0.258 119.561 119.800 0.032 0.000 2.364 231 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 231 Q C 1.538 177.481 176.000 -0.094 0.000 0.970 231 Q CA 1.051 56.837 55.803 -0.029 0.000 0.888 231 Q CB -0.165 28.610 28.738 0.063 0.000 0.951 231 Q HN 0.630 nan 8.270 nan 0.000 0.469 232 Q N -0.242 119.500 119.800 -0.097 0.000 2.356 232 Q HA 0.204 4.544 4.340 -0.000 0.000 0.205 232 Q C 0.776 176.699 176.000 -0.128 0.000 0.901 232 Q CA 0.024 55.773 55.803 -0.090 0.000 0.938 232 Q CB 0.437 29.140 28.738 -0.058 0.000 1.081 232 Q HN 0.342 nan 8.270 nan 0.000 0.517 233 L N 1.871 122.977 121.223 -0.196 0.000 2.464 233 L HA 0.130 4.470 4.340 -0.000 0.000 0.264 233 L C 1.006 177.763 176.870 -0.188 0.000 1.199 233 L CA -0.313 54.406 54.840 -0.202 0.000 0.818 233 L CB 0.277 42.178 42.059 -0.263 0.000 1.102 233 L HN 0.047 nan 8.230 nan 0.000 0.473 234 T N -1.653 112.812 114.554 -0.148 0.000 2.813 234 T HA 0.134 4.484 4.350 -0.000 0.000 0.297 234 T C -1.916 172.707 174.700 -0.129 0.000 1.036 234 T CA -1.410 60.618 62.100 -0.120 0.000 1.044 234 T CB 0.847 69.656 68.868 -0.099 0.000 0.993 234 T HN 0.364 nan 8.240 nan 0.000 0.535 235 P HA -0.069 nan 4.420 nan 0.000 0.215 235 P C 1.329 178.598 177.300 -0.053 0.000 1.153 235 P CA 1.010 64.060 63.100 -0.083 0.000 0.853 235 P CB 0.036 31.704 31.700 -0.054 0.000 0.788 236 E N -0.450 119.723 120.200 -0.044 0.000 2.077 236 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 236 E C 2.139 178.745 176.600 0.010 0.000 0.989 236 E CA 1.280 57.671 56.400 -0.015 0.000 0.800 236 E CB -0.829 28.849 29.700 -0.037 0.000 0.746 236 E HN 0.392 nan 8.360 nan 0.000 0.452 237 Q N 0.076 119.845 119.800 -0.051 0.000 2.167 237 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 237 Q C 2.200 178.244 176.000 0.073 0.000 0.970 237 Q CA 1.061 56.842 55.803 -0.036 0.000 0.855 237 Q CB -0.059 28.599 28.738 -0.133 0.000 0.911 237 Q HN 0.401 nan 8.270 nan 0.000 0.438 238 Q N 0.165 119.938 119.800 -0.045 0.000 2.084 238 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 238 Q C 2.153 178.295 176.000 0.237 0.000 0.978 238 Q CA 1.330 57.106 55.803 -0.045 0.000 0.844 238 Q CB -0.213 28.311 28.738 -0.357 0.000 0.898 238 Q HN 0.369 nan 8.270 nan 0.000 0.426 239 A N 0.587 123.494 122.820 0.146 0.000 1.902 239 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 239 A C 1.870 179.563 177.584 0.181 0.000 1.181 239 A CA 1.079 53.199 52.037 0.138 0.000 0.623 239 A CB -0.791 18.260 19.000 0.086 0.000 0.818 239 A HN 0.427 nan 8.150 nan 0.000 0.443 240 F N -1.029 118.952 119.950 0.051 0.000 2.095 240 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 240 F C 2.169 178.014 175.800 0.075 0.000 1.104 240 F CA 2.169 60.191 58.000 0.036 0.000 1.232 240 F CB -0.467 38.531 39.000 -0.003 0.000 0.987 240 F HN 0.371 nan 8.300 nan 0.000 0.475 241 Y N 0.816 121.266 120.300 0.250 0.000 2.145 241 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 241 Y C 2.106 178.057 175.900 0.085 0.000 1.145 241 Y CA 1.925 60.123 58.100 0.163 0.000 1.148 241 Y CB -0.695 37.924 38.460 0.264 0.000 0.981 241 Y HN 0.081 nan 8.280 nan 0.000 0.507 242 L N -1.054 120.243 121.223 0.122 0.000 2.079 242 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 242 L C 2.241 179.069 176.870 -0.071 0.000 1.081 242 L CA 1.869 56.711 54.840 0.003 0.000 0.752 242 L CB -0.943 41.127 42.059 0.019 0.000 0.896 242 L HN 0.221 nan 8.230 nan 0.000 0.433 243 T N 0.048 114.542 114.554 -0.100 0.000 2.857 243 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 243 T C 2.007 176.588 174.700 -0.199 0.000 1.048 243 T CA 0.903 62.921 62.100 -0.137 0.000 1.139 243 T CB -0.136 68.632 68.868 -0.166 0.000 0.874 243 T HN 0.187 nan 8.240 nan 0.000 0.455 244 L N 1.429 122.470 121.223 -0.304 0.000 2.042 244 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 244 L C 2.560 179.298 176.870 -0.219 0.000 1.076 244 L CA 1.186 55.844 54.840 -0.304 0.000 0.749 244 L CB -0.633 41.221 42.059 -0.341 0.000 0.893 244 L HN 0.272 nan 8.230 nan 0.000 0.432 245 V N -3.240 116.496 119.914 -0.295 0.000 3.649 245 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 245 V C 1.193 177.312 176.094 0.041 0.000 1.281 245 V CA 0.321 62.552 62.300 -0.114 0.000 1.143 245 V CB -0.594 31.031 31.823 -0.331 0.000 0.892 245 V HN 0.528 nan 8.190 nan 0.000 0.441 246 G N 0.610 109.405 108.800 -0.009 0.000 2.256 246 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.272 246 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.272 246 G C -0.222 174.720 174.900 0.069 0.000 1.076 246 G CA 0.404 45.508 45.100 0.007 0.000 0.882 246 G HN 0.783 nan 8.290 nan 0.000 0.497 247 F N 2.331 122.224 119.950 -0.096 0.000 2.307 247 F HA 0.341 4.867 4.527 -0.000 0.000 0.369 247 F C 0.850 176.614 175.800 -0.060 0.000 1.076 247 F CA -1.114 56.836 58.000 -0.085 0.000 1.149 247 F CB 0.194 39.133 39.000 -0.101 0.000 1.410 247 F HN 0.424 nan 8.300 nan 0.000 0.481 248 N N 2.192 121.035 118.700 0.238 0.000 2.381 248 N HA -0.025 4.715 4.740 -0.000 0.000 0.254 248 N C 0.322 175.830 175.510 -0.004 0.000 1.264 248 N CA -0.510 52.580 53.050 0.067 0.000 0.942 248 N CB 0.956 39.472 38.487 0.048 0.000 1.190 248 N HN 0.507 nan 8.380 nan 0.000 0.495 249 D N -0.268 120.109 120.400 -0.039 0.000 2.182 249 D HA -0.230 4.410 4.640 -0.000 0.000 0.201 249 D C 1.727 178.015 176.300 -0.020 0.000 0.986 249 D CA 1.275 55.238 54.000 -0.061 0.000 0.847 249 D CB 0.038 40.816 40.800 -0.038 0.000 0.942 249 D HN 0.752 nan 8.370 nan 0.000 0.467 250 E N -0.585 119.626 120.200 0.019 0.000 2.051 250 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 250 E C 2.012 178.659 176.600 0.078 0.000 0.991 250 E CA 1.380 57.805 56.400 0.041 0.000 0.799 250 E CB 0.050 29.775 29.700 0.042 0.000 0.748 250 E HN 0.146 nan 8.360 nan 0.000 0.449 251 V N 1.285 121.278 119.914 0.131 0.000 2.358 251 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 251 V C 2.522 178.773 176.094 0.261 0.000 1.047 251 V CA 2.139 64.575 62.300 0.227 0.000 1.035 251 V CB -0.630 31.390 31.823 0.329 0.000 0.658 251 V HN 0.286 nan 8.190 nan 0.000 0.452 252 K N -0.075 120.386 120.400 0.101 0.000 2.032 252 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 252 K C 2.297 178.886 176.600 -0.019 0.000 1.048 252 K CA 1.884 58.078 56.287 -0.154 0.000 0.927 252 K CB -0.182 32.006 32.500 -0.521 0.000 0.712 252 K HN 0.526 nan 8.250 nan 0.000 0.441 253 Q N 0.094 119.893 119.800 -0.002 0.000 2.096 253 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 253 Q C 2.155 178.202 176.000 0.077 0.000 0.982 253 Q CA 2.008 57.827 55.803 0.027 0.000 0.850 253 Q CB -0.151 28.601 28.738 0.024 0.000 0.901 253 Q HN 0.488 nan 8.270 nan 0.000 0.422 254 S N 0.233 116.002 115.700 0.116 0.000 2.469 254 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 254 S C 1.592 176.361 174.600 0.282 0.000 0.998 254 S CA 0.797 59.109 58.200 0.186 0.000 0.957 254 S CB -0.135 63.189 63.200 0.207 0.000 0.764 254 S HN 0.298 nan 8.310 nan 0.000 0.514 255 L N 0.441 121.769 121.223 0.176 0.000 2.667 255 L HA 0.360 4.700 4.340 -0.000 0.000 0.232 255 L C 1.214 178.120 176.870 0.060 0.000 1.138 255 L CA 0.204 55.093 54.840 0.082 0.000 0.921 255 L CB 0.040 42.111 42.059 0.020 0.000 1.180 255 L HN 0.296 nan 8.230 nan 0.000 0.487 256 E N -0.362 119.885 120.200 0.078 0.000 2.558 256 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 256 E C -0.097 176.542 176.600 0.064 0.000 1.006 256 E CA -0.242 56.190 56.400 0.053 0.000 0.961 256 E CB 0.976 30.695 29.700 0.031 0.000 1.044 256 E HN 0.088 nan 8.360 nan 0.000 0.465 257 V N 2.220 122.192 119.914 0.097 0.000 2.740 257 V HA -0.053 4.067 4.120 -0.000 0.000 0.303 257 V C 0.947 177.083 176.094 0.071 0.000 1.054 257 V CA 0.035 62.389 62.300 0.090 0.000 1.106 257 V CB 1.034 32.932 31.823 0.126 0.000 0.957 257 V HN 0.255 nan 8.190 nan 0.000 0.486 258 Q N 4.604 124.434 119.800 0.051 0.000 3.254 258 Q HA 0.245 4.585 4.340 -0.000 0.000 0.315 258 Q C -0.173 175.847 176.000 0.034 0.000 1.405 258 Q CA 0.371 56.196 55.803 0.037 0.000 0.966 258 Q CB 0.150 28.905 28.738 0.028 0.000 1.706 258 Q HN 0.818 nan 8.270 nan 0.000 0.525 259 Q N -0.760 119.064 119.800 0.040 0.000 2.482 259 Q HA 0.605 4.945 4.340 -0.000 0.000 0.286 259 Q C -1.457 174.544 176.000 0.002 0.000 1.007 259 Q CA -0.581 55.237 55.803 0.024 0.000 0.801 259 Q CB 1.738 30.503 28.738 0.045 0.000 1.455 259 Q HN 0.391 nan 8.270 nan 0.000 0.398 260 A N 2.307 125.068 122.820 -0.099 0.000 2.498 260 A HA 0.337 4.657 4.320 -0.000 0.000 0.239 260 A C -0.839 176.710 177.584 -0.058 0.000 1.068 260 A CA 0.361 52.245 52.037 -0.254 0.000 0.766 260 A CB 0.189 18.685 19.000 -0.840 0.000 1.003 260 A HN 0.570 nan 8.150 nan 0.000 0.497 261 K N 0.595 121.091 120.400 0.159 0.000 2.378 261 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 261 K C -1.497 175.437 176.600 0.557 0.000 0.931 261 K CA -0.264 56.260 56.287 0.396 0.000 0.794 261 K CB 2.364 34.986 32.500 0.203 0.000 1.181 261 K HN 0.581 nan 8.250 nan 0.000 0.425 262 F N 3.615 123.824 119.950 0.432 0.000 2.529 262 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 262 F C -1.238 174.707 175.800 0.242 0.000 1.118 262 F CA -0.881 57.257 58.000 0.229 0.000 0.915 262 F CB 0.931 39.965 39.000 0.057 0.000 1.161 262 F HN 0.377 nan 8.300 nan 0.000 0.445 263 I N 7.000 127.178 120.570 -0.653 0.000 2.378 263 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 263 I C -1.106 174.522 176.117 -0.816 0.000 0.992 263 I CA -0.838 60.193 61.300 -0.448 0.000 1.154 263 I CB 1.550 39.412 38.000 -0.230 0.000 1.315 263 I HN 0.560 nan 8.210 nan 0.000 0.448 264 F N 5.970 125.638 119.950 -0.470 0.000 2.411 264 F HA 0.334 4.861 4.527 -0.000 0.000 0.350 264 F C 0.613 176.365 175.800 -0.081 0.000 1.114 264 F CA -0.461 57.388 58.000 -0.251 0.000 1.135 264 F CB 1.182 40.299 39.000 0.194 0.000 1.120 264 F HN 0.445 nan 8.300 nan 0.000 0.495 265 T N 3.490 117.646 114.554 -0.664 0.000 2.727 265 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 265 T C 0.478 174.961 174.700 -0.362 0.000 0.942 265 T CA -0.548 61.318 62.100 -0.390 0.000 0.997 265 T CB 0.582 69.285 68.868 -0.276 0.000 0.917 265 T HN 0.826 nan 8.240 nan 0.000 0.487 266 G N 1.604 110.388 108.800 -0.027 0.000 2.616 266 G HA2 0.537 4.497 3.960 -0.000 0.000 0.268 266 G HA3 0.537 4.497 3.960 -0.000 0.000 0.268 266 G C -0.299 174.743 174.900 0.235 0.000 1.213 266 G CA -0.471 44.829 45.100 0.334 0.000 0.926 266 G HN 0.884 nan 8.290 nan 0.000 0.523 267 T N -2.812 111.932 114.554 0.316 0.000 2.669 267 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 267 T C 1.437 176.216 174.700 0.132 0.000 1.019 267 T CA 0.493 62.729 62.100 0.227 0.000 1.039 267 T CB 1.022 70.000 68.868 0.184 0.000 1.374 267 T HN 0.777 nan 8.240 nan 0.000 0.523 268 T N -0.566 113.943 114.554 -0.075 0.000 3.412 268 T HA 0.460 4.810 4.350 -0.000 0.000 0.193 268 T C 0.904 175.562 174.700 -0.070 0.000 0.810 268 T CA 0.920 62.940 62.100 -0.135 0.000 1.910 268 T CB -0.767 67.901 68.868 -0.333 0.000 1.974 268 T HN 0.926 nan 8.240 nan 0.000 0.443 269 T N -1.520 112.898 114.554 -0.228 0.000 2.831 269 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 269 T C -1.603 172.889 174.700 -0.347 0.000 1.070 269 T CA -0.923 60.757 62.100 -0.700 0.000 1.010 269 T CB 1.945 70.141 68.868 -1.120 0.000 1.264 269 T HN 0.962 nan 8.240 nan 0.000 0.532 270 W N -0.840 120.045 121.300 -0.691 0.000 2.962 270 W HA 0.756 5.416 4.660 0.000 0.000 0.405 270 W C -1.009 175.410 176.519 -0.167 0.000 1.121 270 W CA -0.939 56.217 57.345 -0.315 0.000 1.164 270 W CB 0.350 29.638 29.460 -0.288 0.000 1.489 270 W HN 0.624 nan 8.180 nan 0.000 0.599 271 E N 0.816 121.174 120.200 0.264 0.000 1.802 271 E HA 0.370 4.720 4.350 -0.000 0.000 0.265 271 E C 0.566 177.379 176.600 0.354 0.000 1.168 271 E CA 0.152 56.691 56.400 0.231 0.000 1.033 271 E CB 0.067 29.914 29.700 0.246 0.000 1.095 271 E HN 0.709 nan 8.360 nan 0.000 0.436 272 G N 3.296 112.245 108.800 0.248 0.000 3.502 272 G HA2 0.015 3.975 3.960 -0.000 0.000 0.267 272 G HA3 0.015 3.975 3.960 -0.000 0.000 0.267 272 G C 0.103 175.040 174.900 0.062 0.000 1.090 272 G CA -0.253 45.005 45.100 0.264 0.000 0.795 272 G HN 0.754 nan 8.290 nan 0.000 0.535 273 N N -0.698 118.052 118.700 0.082 0.000 2.754 273 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 273 N C -0.233 175.223 175.510 -0.090 0.000 1.093 273 N CA 0.932 53.990 53.050 0.012 0.000 0.699 273 N CB -0.900 37.606 38.487 0.031 0.000 1.016 273 N HN 0.385 nan 8.380 nan 0.000 0.552 274 T N -1.139 113.362 114.554 -0.089 0.000 2.977 274 T HA 0.279 4.629 4.350 -0.000 0.000 0.345 274 T C -0.860 173.850 174.700 0.018 0.000 1.562 274 T CA -0.391 61.631 62.100 -0.129 0.000 1.090 274 T CB 1.182 69.824 68.868 -0.377 0.000 1.383 274 T HN 0.175 nan 8.240 nan 0.000 0.484 275 D N 1.819 122.230 120.400 0.019 0.000 2.363 275 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 275 D C 0.486 176.845 176.300 0.099 0.000 1.093 275 D CA -0.057 53.984 54.000 0.068 0.000 0.837 275 D CB 0.094 40.908 40.800 0.023 0.000 0.948 275 D HN 0.319 nan 8.370 nan 0.000 0.507 276 V N 1.761 121.712 119.914 0.063 0.000 2.397 276 V HA 0.097 4.217 4.120 -0.000 0.000 0.262 276 V C 1.519 177.708 176.094 0.158 0.000 1.047 276 V CA -0.178 62.160 62.300 0.063 0.000 1.003 276 V CB 0.395 32.213 31.823 -0.007 0.000 1.037 276 V HN 0.108 nan 8.190 nan 0.000 0.480 277 R N 2.598 123.216 120.500 0.196 0.000 2.120 277 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 277 R C 1.785 178.229 176.300 0.240 0.000 1.123 277 R CA 1.370 57.636 56.100 0.276 0.000 0.975 277 R CB 0.048 30.468 30.300 0.199 0.000 0.866 277 R HN 0.692 nan 8.270 nan 0.000 0.446 278 E N -0.367 119.921 120.200 0.147 0.000 2.204 278 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 278 E C 1.407 177.998 176.600 -0.014 0.000 0.990 278 E CA 1.021 57.436 56.400 0.025 0.000 0.821 278 E CB -0.235 29.395 29.700 -0.117 0.000 0.750 278 E HN 0.411 nan 8.360 nan 0.000 0.477 279 Y N -0.393 119.794 120.300 -0.189 0.000 2.200 279 Y HA -0.280 4.270 4.550 -0.000 0.000 0.290 279 Y C 1.462 177.105 175.900 -0.428 0.000 1.137 279 Y CA 1.534 59.428 58.100 -0.345 0.000 1.163 279 Y CB -0.270 37.859 38.460 -0.552 0.000 0.988 279 Y HN 0.054 nan 8.280 nan 0.000 0.518 280 Y N -0.179 119.996 120.300 -0.209 0.000 2.293 280 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 280 Y C 2.641 178.475 175.900 -0.110 0.000 1.137 280 Y CA 1.044 58.882 58.100 -0.437 0.000 1.202 280 Y CB -1.059 37.087 38.460 -0.524 0.000 0.990 280 Y HN 0.244 nan 8.280 nan 0.000 0.537 281 A N -0.100 122.780 122.820 0.099 0.000 1.898 281 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 281 A C 2.233 179.844 177.584 0.045 0.000 1.181 281 A CA 1.703 53.829 52.037 0.148 0.000 0.620 281 A CB -0.774 18.381 19.000 0.259 0.000 0.819 281 A HN 0.517 nan 8.150 nan 0.000 0.442 282 Q N -1.040 118.724 119.800 -0.061 0.000 2.050 282 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 282 Q C 2.086 178.045 176.000 -0.068 0.000 0.980 282 Q CA 1.706 57.453 55.803 -0.094 0.000 0.840 282 Q CB -0.171 28.478 28.738 -0.148 0.000 0.898 282 Q HN 0.595 nan 8.270 nan 0.000 0.424 283 Q N 0.208 119.932 119.800 -0.127 0.000 2.167 283 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 283 Q C 1.930 178.085 176.000 0.257 0.000 0.970 283 Q CA 1.295 57.139 55.803 0.069 0.000 0.855 283 Q CB -0.087 28.720 28.738 0.114 0.000 0.911 283 Q HN 0.557 nan 8.270 nan 0.000 0.438 284 Q N -0.008 119.976 119.800 0.307 0.000 2.119 284 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 284 Q C 2.223 178.299 176.000 0.126 0.000 0.972 284 Q CA 0.690 56.702 55.803 0.349 0.000 0.847 284 Q CB -0.009 28.985 28.738 0.426 0.000 0.903 284 Q HN 0.323 nan 8.270 nan 0.000 0.433 285 L N 0.937 122.176 121.223 0.028 0.000 2.093 285 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 285 L C 2.372 179.228 176.870 -0.023 0.000 1.085 285 L CA 0.833 55.626 54.840 -0.078 0.000 0.755 285 L CB -0.489 41.527 42.059 -0.072 0.000 0.904 285 L HN 0.378 nan 8.230 nan 0.000 0.435 286 N N 0.562 119.295 118.700 0.055 0.000 2.120 286 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 286 N C 1.986 177.624 175.510 0.212 0.000 1.024 286 N CA 1.167 54.279 53.050 0.104 0.000 0.852 286 N CB 0.067 38.635 38.487 0.134 0.000 1.003 286 N HN 0.301 nan 8.380 nan 0.000 0.424 287 L N 0.697 122.078 121.223 0.263 0.000 2.046 287 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 287 L C 2.565 179.705 176.870 0.450 0.000 1.077 287 L CA 0.621 55.696 54.840 0.391 0.000 0.747 287 L CB -0.500 41.867 42.059 0.512 0.000 0.896 287 L HN 0.231 nan 8.230 nan 0.000 0.432 288 L N 0.379 121.666 121.223 0.106 0.000 2.083 288 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 288 L C 2.211 179.174 176.870 0.156 0.000 1.083 288 L CA 1.746 56.547 54.840 -0.066 0.000 0.752 288 L CB -0.799 40.912 42.059 -0.580 0.000 0.899 288 L HN 0.237 nan 8.230 nan 0.000 0.433 289 N N -0.899 117.834 118.700 0.056 0.000 2.223 289 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 289 N C 1.772 177.255 175.510 -0.045 0.000 1.016 289 N CA 1.213 54.256 53.050 -0.013 0.000 0.863 289 N CB -0.494 37.936 38.487 -0.095 0.000 0.983 289 N HN 0.550 nan 8.380 nan 0.000 0.429 290 H N -1.304 117.777 119.070 0.018 0.000 2.521 290 H HA 0.005 4.561 4.556 -0.000 0.000 0.286 290 H C 1.076 176.305 175.328 -0.165 0.000 1.034 290 H CA 0.722 56.706 56.048 -0.107 0.000 1.278 290 H CB 0.099 29.736 29.762 -0.207 0.000 1.386 290 H HN 0.252 nan 8.280 nan 0.000 0.567 291 F N -0.208 119.809 119.950 0.112 0.000 2.383 291 F HA -0.065 4.462 4.527 -0.000 0.000 0.287 291 F C 2.785 178.551 175.800 -0.057 0.000 1.069 291 F CA 1.252 59.224 58.000 -0.047 0.000 1.402 291 F CB -0.194 38.705 39.000 -0.169 0.000 1.116 291 F HN 0.067 nan 8.300 nan 0.000 0.549 292 T N -2.572 112.108 114.554 0.211 0.000 3.043 292 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 292 T C 0.786 175.641 174.700 0.259 0.000 1.094 292 T CA 0.338 62.547 62.100 0.182 0.000 1.127 292 T CB -0.085 68.854 68.868 0.119 0.000 0.905 292 T HN -0.119 nan 8.240 nan 0.000 0.490 293 Q N 0.348 120.229 119.800 0.136 0.000 2.245 293 Q HA 0.694 5.034 4.340 -0.000 0.000 0.256 293 Q C 1.137 176.882 176.000 -0.425 0.000 0.942 293 Q CA -0.030 55.727 55.803 -0.077 0.000 0.896 293 Q CB 1.599 30.254 28.738 -0.139 0.000 1.272 293 Q HN 0.302 nan 8.270 nan 0.000 0.442 294 A N 2.592 124.874 122.820 -0.897 0.000 2.024 294 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 294 A C 1.361 178.544 177.584 -0.668 0.000 1.164 294 A CA 1.608 52.757 52.037 -1.480 0.000 0.643 294 A CB -0.047 18.401 19.000 -0.920 0.000 0.806 294 A HN 0.704 nan 8.150 nan 0.000 0.451 295 E N 0.018 119.981 120.200 -0.396 0.000 2.482 295 E HA 0.176 4.526 4.350 -0.000 0.000 0.196 295 E C 1.179 177.658 176.600 -0.202 0.000 1.047 295 E CA 0.368 56.623 56.400 -0.243 0.000 0.869 295 E CB -0.171 29.411 29.700 -0.197 0.000 0.836 295 E HN 0.540 nan 8.360 nan 0.000 0.520 296 G N 0.450 109.123 108.800 -0.212 0.000 2.569 296 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.249 296 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.249 296 G C 0.018 174.946 174.900 0.045 0.000 1.216 296 G CA -0.489 44.530 45.100 -0.135 0.000 0.845 296 G HN -0.071 nan 8.290 nan 0.000 0.568 297 D N 0.132 120.666 120.400 0.224 0.000 2.317 297 D HA -0.038 4.601 4.640 -0.000 0.000 0.211 297 D C 1.771 177.988 176.300 -0.139 0.000 0.966 297 D CA 0.780 54.789 54.000 0.016 0.000 0.876 297 D CB 0.248 41.002 40.800 -0.076 0.000 0.927 297 D HN 0.268 nan 8.370 nan 0.000 0.519 298 L N -0.006 121.088 121.223 -0.215 0.000 3.168 298 L HA 0.241 4.581 4.340 -0.000 0.000 0.277 298 L C 0.114 176.900 176.870 -0.140 0.000 1.245 298 L CA -0.750 53.838 54.840 -0.420 0.000 1.035 298 L CB 0.025 41.464 42.059 -1.033 0.000 1.399 298 L HN -0.189 nan 8.230 nan 0.000 0.580 299 F N 3.077 122.939 119.950 -0.147 0.000 2.580 299 F HA -0.109 4.418 4.527 -0.000 0.000 0.398 299 F C 1.444 177.207 175.800 -0.062 0.000 1.023 299 F CA -0.006 57.944 58.000 -0.084 0.000 1.188 299 F CB 0.527 39.498 39.000 -0.048 0.000 1.005 299 F HN 0.171 nan 8.300 nan 0.000 0.546 300 I N 3.137 123.352 120.570 -0.591 0.000 3.226 300 I HA 0.440 4.610 4.170 -0.000 0.000 0.277 300 I C 0.881 176.470 176.117 -0.879 0.000 1.243 300 I CA 0.594 61.472 61.300 -0.702 0.000 1.459 300 I CB -0.645 36.804 38.000 -0.918 0.000 1.093 300 I HN 0.784 nan 8.210 nan 0.000 0.453 301 G N 1.551 109.411 108.800 -1.567 0.000 2.697 301 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.684 301 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.684 301 G C -0.577 174.078 174.900 -0.408 0.000 1.274 301 G CA -0.150 44.362 45.100 -0.980 0.000 0.806 301 G HN 0.098 nan 8.290 nan 0.000 0.644 302 D N 0.229 120.708 120.400 0.132 0.000 2.263 302 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 302 D C 2.101 178.512 176.300 0.185 0.000 0.971 302 D CA 1.561 55.718 54.000 0.262 0.000 0.867 302 D CB -0.094 40.899 40.800 0.323 0.000 0.929 302 D HN 0.730 nan 8.370 nan 0.000 0.492 303 H N -1.413 117.724 119.070 0.112 0.000 2.556 303 H HA -0.036 4.520 4.556 -0.000 0.000 0.268 303 H C -0.196 175.117 175.328 -0.026 0.000 0.996 303 H CA 0.060 56.125 56.048 0.028 0.000 1.157 303 H CB -0.950 28.787 29.762 -0.042 0.000 1.355 303 H HN 0.124 nan 8.280 nan 0.000 0.597 304 Y N 1.951 122.118 120.300 -0.222 0.000 2.308 304 Y HA 0.229 4.779 4.550 -0.000 0.000 0.329 304 Y C 0.798 176.725 175.900 0.044 0.000 1.111 304 Y CA -0.684 57.363 58.100 -0.088 0.000 1.179 304 Y CB 1.335 39.713 38.460 -0.137 0.000 1.201 304 Y HN -0.004 nan 8.280 nan 0.000 0.483 305 K N 4.303 124.847 120.400 0.240 0.000 2.234 305 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 305 K C -1.083 175.680 176.600 0.272 0.000 1.039 305 K CA -0.485 55.907 56.287 0.176 0.000 0.928 305 K CB 0.428 33.016 32.500 0.147 0.000 1.039 305 K HN 0.529 nan 8.250 nan 0.000 0.470 306 I N 5.047 125.697 120.570 0.134 0.000 2.353 306 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 306 I C -0.437 175.701 176.117 0.034 0.000 0.992 306 I CA -0.513 60.936 61.300 0.248 0.000 1.268 306 I CB 0.452 38.593 38.000 0.235 0.000 1.387 306 I HN 0.604 nan 8.210 nan 0.000 0.478 307 Y N 4.986 125.414 120.300 0.213 0.000 2.524 307 Y HA 0.496 5.046 4.550 -0.000 0.000 0.344 307 Y C -0.514 175.523 175.900 0.229 0.000 1.012 307 Y CA -0.876 57.316 58.100 0.155 0.000 1.068 307 Y CB 2.521 41.013 38.460 0.053 0.000 1.249 307 Y HN 0.415 nan 8.280 nan 0.000 0.468 308 F N 3.124 123.201 119.950 0.211 0.000 2.477 308 F HA 0.537 5.064 4.527 -0.000 0.000 0.335 308 F C -0.837 175.038 175.800 0.124 0.000 1.130 308 F CA -1.370 56.743 58.000 0.188 0.000 0.948 308 F CB 1.167 40.256 39.000 0.149 0.000 1.154 308 F HN 0.290 nan 8.300 nan 0.000 0.439 309 K N 5.273 125.341 120.400 -0.553 0.000 2.419 309 K HA 0.519 4.839 4.320 -0.000 0.000 0.244 309 K C -0.085 176.006 176.600 -0.848 0.000 1.045 309 K CA -0.354 55.591 56.287 -0.570 0.000 1.004 309 K CB 0.563 32.860 32.500 -0.339 0.000 1.376 309 K HN 0.750 nan 8.250 nan 0.000 0.460 310 G N 2.350 110.515 108.800 -1.059 0.000 2.544 310 G HA2 0.013 3.973 3.960 -0.000 0.000 0.242 310 G HA3 0.013 3.973 3.960 -0.000 0.000 0.242 310 G C -0.666 174.124 174.900 -0.182 0.000 1.247 310 G CA -0.383 44.340 45.100 -0.628 0.000 0.840 310 G HN 0.743 nan 8.290 nan 0.000 0.578 311 H N 2.818 121.838 119.070 -0.084 0.000 2.815 311 H HA 0.062 4.618 4.556 -0.000 0.000 0.350 311 H C -1.081 174.221 175.328 -0.044 0.000 1.080 311 H CA -1.298 54.725 56.048 -0.042 0.000 1.433 311 H CB 1.838 31.611 29.762 0.019 0.000 1.432 311 H HN 0.220 nan 8.280 nan 0.000 0.592 312 P HA -0.135 nan 4.420 nan 0.000 0.221 312 P C 0.952 178.325 177.300 0.122 0.000 1.145 312 P CA 1.592 64.675 63.100 -0.029 0.000 0.795 312 P CB 0.110 31.723 31.700 -0.144 0.000 0.775 313 R N 0.026 120.762 120.500 0.394 0.000 2.432 313 R HA 0.379 4.719 4.340 -0.000 0.000 0.260 313 R C 2.220 178.572 176.300 0.087 0.000 0.935 313 R CA 0.644 56.858 56.100 0.189 0.000 1.080 313 R CB -1.616 28.777 30.300 0.154 0.000 1.155 313 R HN 0.306 nan 8.270 nan 0.000 0.531 314 G N 0.294 109.178 108.800 0.139 0.000 2.450 314 G HA2 0.206 4.166 3.960 -0.000 0.000 0.220 314 G HA3 0.206 4.166 3.960 -0.000 0.000 0.220 314 G C 1.521 176.440 174.900 0.032 0.000 1.130 314 G CA 0.987 46.136 45.100 0.082 0.000 0.760 314 G HN 1.319 nan 8.290 nan 0.000 0.557 315 G N 1.084 109.897 108.800 0.022 0.000 2.634 315 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.309 315 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.309 315 G C 1.296 176.149 174.900 -0.078 0.000 1.265 315 G CA 1.173 46.258 45.100 -0.026 0.000 0.998 315 G HN 0.760 nan 8.290 nan 0.000 0.551 316 E N 1.091 121.195 120.200 -0.160 0.000 2.265 316 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 316 E C 2.669 178.934 176.600 -0.557 0.000 0.996 316 E CA 1.708 57.895 56.400 -0.356 0.000 0.832 316 E CB -0.249 29.207 29.700 -0.407 0.000 0.756 316 E HN 0.736 nan 8.360 nan 0.000 0.491 317 I N 1.332 121.740 120.570 -0.270 0.000 2.361 317 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 317 I C 1.833 177.962 176.117 0.019 0.000 1.133 317 I CA 1.017 62.267 61.300 -0.083 0.000 1.413 317 I CB -0.339 37.713 38.000 0.087 0.000 1.073 317 I HN 0.079 nan 8.210 nan 0.000 0.424 318 N N 0.807 119.544 118.700 0.062 0.000 2.188 318 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 318 N C 1.364 176.917 175.510 0.071 0.000 1.018 318 N CA 1.217 54.391 53.050 0.208 0.000 0.858 318 N CB -0.385 38.273 38.487 0.286 0.000 0.989 318 N HN 0.359 nan 8.380 nan 0.000 0.426 319 D N 0.003 120.378 120.400 -0.041 0.000 2.117 319 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 319 D C 1.916 178.241 176.300 0.041 0.000 0.982 319 D CA 0.818 54.795 54.000 -0.037 0.000 0.828 319 D CB -0.397 40.338 40.800 -0.107 0.000 0.967 319 D HN 0.442 nan 8.370 nan 0.000 0.464 320 Y N 1.088 121.383 120.300 -0.008 0.000 2.114 320 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 320 Y C 2.682 178.531 175.900 -0.085 0.000 1.143 320 Y CA 0.203 58.285 58.100 -0.032 0.000 1.135 320 Y CB -0.166 38.287 38.460 -0.012 0.000 0.980 320 Y HN -0.108 nan 8.280 nan 0.000 0.499 321 I N 0.041 120.631 120.570 0.033 0.000 2.163 321 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 321 I C 2.257 178.208 176.117 -0.275 0.000 1.085 321 I CA 1.340 62.522 61.300 -0.197 0.000 1.347 321 I CB -0.512 37.220 38.000 -0.446 0.000 1.044 321 I HN 0.260 nan 8.210 nan 0.000 0.408 322 L N 0.532 121.603 121.223 -0.254 0.000 2.046 322 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 322 L C 2.377 179.204 176.870 -0.073 0.000 1.077 322 L CA 1.796 56.539 54.840 -0.161 0.000 0.747 322 L CB -0.742 41.294 42.059 -0.038 0.000 0.896 322 L HN 0.378 nan 8.230 nan 0.000 0.432 323 N N 0.183 118.868 118.700 -0.025 0.000 2.166 323 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 323 N C 1.480 176.977 175.510 -0.021 0.000 1.019 323 N CA 1.369 54.418 53.050 -0.001 0.000 0.856 323 N CB 0.005 38.517 38.487 0.042 0.000 0.993 323 N HN 0.237 nan 8.380 nan 0.000 0.426 324 N N -0.313 118.364 118.700 -0.038 0.000 2.373 324 N HA 0.094 4.834 4.740 -0.000 0.000 0.181 324 N C -0.528 174.942 175.510 -0.068 0.000 1.082 324 N CA 0.246 53.266 53.050 -0.050 0.000 0.885 324 N CB 0.307 38.762 38.487 -0.053 0.000 0.977 324 N HN 0.221 nan 8.380 nan 0.000 0.462 325 A N 1.404 124.168 122.820 -0.093 0.000 2.302 325 A HA 0.505 4.825 4.320 -0.000 0.000 0.295 325 A C 0.594 178.142 177.584 -0.060 0.000 1.235 325 A CA -0.544 51.434 52.037 -0.099 0.000 0.876 325 A CB -0.031 18.872 19.000 -0.161 0.000 1.133 325 A HN 0.244 nan 8.150 nan 0.000 0.533 326 K N 3.772 124.147 120.400 -0.042 0.000 2.326 326 K HA 0.388 4.707 4.320 -0.000 0.000 0.275 326 K C 0.653 177.244 176.600 -0.016 0.000 1.018 326 K CA -0.014 56.258 56.287 -0.025 0.000 0.962 326 K CB -0.198 32.291 32.500 -0.018 0.000 0.953 326 K HN 1.657 nan 8.250 nan 0.000 0.475 327 N N 0.595 119.286 118.700 -0.014 0.000 2.637 327 N HA -0.212 4.528 4.740 -0.000 0.000 0.287 327 N C -0.487 175.011 175.510 -0.020 0.000 1.130 327 N CA 1.086 54.128 53.050 -0.014 0.000 0.764 327 N CB -1.219 37.267 38.487 -0.003 0.000 0.935 327 N HN 0.771 nan 8.380 nan 0.000 0.558 328 I N 0.065 120.618 120.570 -0.029 0.000 2.722 328 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 328 I C -0.643 175.446 176.117 -0.046 0.000 1.161 328 I CA -0.520 60.763 61.300 -0.028 0.000 1.032 328 I CB 2.340 40.349 38.000 0.014 0.000 1.244 328 I HN 0.215 nan 8.210 nan 0.000 0.421 329 T N 5.838 120.319 114.554 -0.123 0.000 2.758 329 T HA 0.243 4.593 4.350 -0.000 0.000 0.285 329 T C -0.188 174.571 174.700 0.098 0.000 0.981 329 T CA -0.396 61.645 62.100 -0.097 0.000 0.965 329 T CB 0.462 69.119 68.868 -0.352 0.000 0.927 329 T HN 0.532 nan 8.240 nan 0.000 0.448 330 N N 3.613 122.395 118.700 0.137 0.000 2.520 330 N HA 0.213 4.953 4.740 -0.000 0.000 0.273 330 N C -0.806 174.791 175.510 0.145 0.000 1.155 330 N CA -0.138 53.030 53.050 0.197 0.000 0.967 330 N CB 0.559 39.151 38.487 0.175 0.000 1.092 330 N HN 0.538 nan 8.380 nan 0.000 0.457 331 I N 4.509 125.128 120.570 0.082 0.000 2.390 331 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 331 I C -2.154 173.904 176.117 -0.099 0.000 1.016 331 I CA -2.147 59.137 61.300 -0.027 0.000 1.151 331 I CB 1.764 39.684 38.000 -0.133 0.000 1.293 331 I HN 0.344 nan 8.210 nan 0.000 0.458 332 P HA -0.183 nan 4.420 nan 0.000 0.255 332 P C 0.792 178.000 177.300 -0.153 0.000 1.141 332 P CA 0.390 63.436 63.100 -0.089 0.000 0.767 332 P CB 0.602 32.250 31.700 -0.086 0.000 0.726 333 A N 4.461 127.205 122.820 -0.127 0.000 2.204 333 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 333 A C 1.950 179.428 177.584 -0.177 0.000 1.165 333 A CA 1.601 53.542 52.037 -0.159 0.000 0.671 333 A CB -0.703 18.242 19.000 -0.092 0.000 0.792 333 A HN 0.518 nan 8.150 nan 0.000 0.473 334 N N 0.213 118.813 118.700 -0.166 0.000 2.062 334 N HA -0.031 4.709 4.740 -0.000 0.000 0.191 334 N C 0.812 176.183 175.510 -0.232 0.000 1.042 334 N CA 0.658 53.598 53.050 -0.184 0.000 0.845 334 N CB -0.436 37.955 38.487 -0.159 0.000 1.024 334 N HN 0.504 nan 8.380 nan 0.000 0.424 335 I N 2.059 122.463 120.570 -0.276 0.000 2.880 335 I HA -0.116 4.054 4.170 -0.000 0.000 0.296 335 I C 0.879 176.774 176.117 -0.370 0.000 1.220 335 I CA 0.161 61.238 61.300 -0.371 0.000 1.435 335 I CB 0.311 37.995 38.000 -0.527 0.000 1.339 335 I HN 0.185 nan 8.210 nan 0.000 0.583 336 S N 4.914 120.421 115.700 -0.322 0.000 2.664 336 S HA 0.421 4.891 4.470 -0.000 0.000 0.304 336 S C 0.534 174.950 174.600 -0.307 0.000 1.099 336 S CA -0.735 57.317 58.200 -0.246 0.000 1.003 336 S CB 1.280 64.430 63.200 -0.083 0.000 1.092 336 S HN 0.449 nan 8.310 nan 0.000 0.525 337 F N 0.987 120.812 119.950 -0.208 0.000 2.293 337 F HA 0.036 4.563 4.527 0.000 0.000 0.300 337 F C 2.274 177.991 175.800 -0.138 0.000 1.086 337 F CA 1.283 59.150 58.000 -0.221 0.000 1.375 337 F CB -0.433 38.400 39.000 -0.279 0.000 1.045 337 F HN 0.628 nan 8.300 nan 0.000 0.516 338 E N -0.228 120.036 120.200 0.106 0.000 2.051 338 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 338 E C 2.356 179.069 176.600 0.187 0.000 0.991 338 E CA 1.189 57.710 56.400 0.202 0.000 0.799 338 E CB -0.743 29.099 29.700 0.238 0.000 0.748 338 E HN 0.211 nan 8.360 nan 0.000 0.449 339 V N 0.556 120.507 119.914 0.061 0.000 2.515 339 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 339 V C 1.807 177.897 176.094 -0.006 0.000 1.058 339 V CA 1.246 63.572 62.300 0.042 0.000 1.064 339 V CB -0.205 31.576 31.823 -0.069 0.000 0.675 339 V HN 0.259 nan 8.190 nan 0.000 0.461 340 L N -1.117 120.030 121.223 -0.125 0.000 2.083 340 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 340 L C 2.540 179.390 176.870 -0.034 0.000 1.083 340 L CA 2.025 56.788 54.840 -0.128 0.000 0.752 340 L CB -0.420 41.480 42.059 -0.266 0.000 0.899 340 L HN 0.325 nan 8.230 nan 0.000 0.433 341 M N -1.553 118.038 119.600 -0.016 0.000 2.156 341 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 341 M C 2.331 178.761 176.300 0.217 0.000 1.067 341 M CA 1.368 56.647 55.300 -0.036 0.000 1.131 341 M CB -0.172 32.197 32.600 -0.384 0.000 1.368 341 M HN 0.197 nan 8.290 nan 0.000 0.416 342 M N -0.006 119.808 119.600 0.357 0.000 2.202 342 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 342 M C 2.115 178.482 176.300 0.112 0.000 1.063 342 M CA 1.869 57.369 55.300 0.334 0.000 1.097 342 M CB -1.464 31.312 32.600 0.293 0.000 1.382 342 M HN 0.387 nan 8.290 nan 0.000 0.413 343 T N -3.800 110.748 114.554 -0.010 0.000 3.086 343 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 343 T C 1.265 175.907 174.700 -0.097 0.000 1.074 343 T CA 0.535 62.436 62.100 -0.331 0.000 0.988 343 T CB -0.127 68.544 68.868 -0.328 0.000 0.988 343 T HN 0.563 nan 8.240 nan 0.000 0.530 344 G N 1.616 110.432 108.800 0.027 0.000 2.198 344 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 344 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 344 G C 0.335 175.247 174.900 0.020 0.000 1.025 344 G CA 0.434 45.562 45.100 0.046 0.000 0.769 344 G HN 0.604 nan 8.290 nan 0.000 0.507 345 L N -0.631 120.595 121.223 0.006 0.000 2.965 345 L HA 0.401 4.740 4.340 -0.000 0.000 0.254 345 L C 0.952 177.785 176.870 -0.062 0.000 1.220 345 L CA -0.722 54.119 54.840 0.002 0.000 1.023 345 L CB 0.342 42.450 42.059 0.083 0.000 1.355 345 L HN 0.259 nan 8.230 nan 0.000 0.545 346 L N 1.750 122.930 121.223 -0.072 0.000 2.410 346 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 346 L C -1.972 174.845 176.870 -0.088 0.000 1.152 346 L CA -1.091 53.689 54.840 -0.101 0.000 0.855 346 L CB 0.251 42.257 42.059 -0.088 0.000 1.129 346 L HN -0.133 nan 8.230 nan 0.000 0.463 347 P HA 0.072 nan 4.420 nan 0.000 0.271 347 P C 0.042 177.350 177.300 0.013 0.000 1.244 347 P CA -0.201 62.850 63.100 -0.083 0.000 0.793 347 P CB 0.500 32.107 31.700 -0.155 0.000 0.984 348 D N -0.085 120.373 120.400 0.097 0.000 2.178 348 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 348 D C 0.263 176.681 176.300 0.197 0.000 0.974 348 D CA 1.537 55.632 54.000 0.158 0.000 0.841 348 D CB 0.243 41.176 40.800 0.221 0.000 0.953 348 D HN 0.269 nan 8.370 nan 0.000 0.478 349 K N 0.446 120.987 120.400 0.234 0.000 2.502 349 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 349 K C -0.867 175.753 176.600 0.033 0.000 0.938 349 K CA -0.743 55.662 56.287 0.196 0.000 0.819 349 K CB 3.296 35.968 32.500 0.287 0.000 1.333 349 K HN -0.240 nan 8.250 nan 0.000 0.434 350 V N 0.407 120.304 119.914 -0.029 0.000 2.709 350 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 350 V C 0.150 176.200 176.094 -0.072 0.000 1.062 350 V CA -0.732 61.428 62.300 -0.234 0.000 0.901 350 V CB 2.028 33.699 31.823 -0.254 0.000 1.003 350 V HN 0.943 nan 8.190 nan 0.000 0.425 351 G N 1.013 109.627 108.800 -0.310 0.000 2.608 351 G HA2 0.868 4.828 3.960 -0.000 0.000 0.291 351 G HA3 0.868 4.828 3.960 -0.000 0.000 0.291 351 G C -0.355 174.303 174.900 -0.404 0.000 1.425 351 G CA 0.422 45.458 45.100 -0.106 0.000 0.787 351 G HN 1.597 nan 8.290 nan 0.000 0.484 352 G N -1.973 106.689 108.800 -0.231 0.000 2.265 352 G HA2 0.346 4.306 3.960 -0.000 0.000 0.246 352 G HA3 0.346 4.306 3.960 -0.000 0.000 0.246 352 G C -0.667 174.064 174.900 -0.281 0.000 1.299 352 G CA -0.001 44.764 45.100 -0.559 0.000 1.117 352 G HN 1.585 nan 8.290 nan 0.000 0.485 353 V N 2.009 121.706 119.914 -0.362 0.000 2.585 353 V HA 0.461 4.581 4.120 -0.000 0.000 0.296 353 V C 1.492 177.446 176.094 -0.232 0.000 1.035 353 V CA 0.447 62.612 62.300 -0.224 0.000 1.084 353 V CB 0.542 32.290 31.823 -0.126 0.000 0.953 353 V HN 1.892 nan 8.190 nan 0.000 0.483 354 A N 4.615 127.169 122.820 -0.443 0.000 2.520 354 A HA 0.530 4.850 4.320 -0.000 0.000 0.235 354 A C 0.460 177.947 177.584 -0.161 0.000 1.065 354 A CA 0.652 52.360 52.037 -0.548 0.000 0.764 354 A CB 0.396 18.493 19.000 -1.506 0.000 1.002 354 A HN 1.166 nan 8.150 nan 0.000 0.502 355 S N -0.511 115.230 115.700 0.068 0.000 2.552 355 S HA 0.388 4.858 4.470 -0.000 0.000 0.272 355 S C 0.770 175.250 174.600 -0.201 0.000 1.150 355 S CA 0.195 58.416 58.200 0.035 0.000 0.849 355 S CB 0.735 63.919 63.200 -0.027 0.000 1.113 355 S HN 1.783 nan 8.310 nan 0.000 0.458 356 S N 2.590 117.998 115.700 -0.486 0.000 2.500 356 S HA -0.115 4.355 4.470 -0.000 0.000 0.239 356 S C 1.926 176.259 174.600 -0.445 0.000 0.989 356 S CA 1.413 59.026 58.200 -0.979 0.000 0.951 356 S CB -1.080 61.796 63.200 -0.540 0.000 0.759 356 S HN 1.134 nan 8.310 nan 0.000 0.523 357 L N -1.327 119.715 121.223 -0.302 0.000 2.191 357 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 357 L C 2.098 178.736 176.870 -0.386 0.000 1.103 357 L CA 1.400 56.055 54.840 -0.307 0.000 0.769 357 L CB -1.566 40.243 42.059 -0.417 0.000 0.908 357 L HN 0.102 nan 8.230 nan 0.000 0.438 358 Y N -0.846 119.247 120.300 -0.346 0.000 2.403 358 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 358 Y C 2.333 178.146 175.900 -0.146 0.000 1.143 358 Y CA 1.736 59.674 58.100 -0.270 0.000 1.257 358 Y CB -0.582 37.777 38.460 -0.168 0.000 0.984 358 Y HN 0.295 nan 8.280 nan 0.000 0.550 359 F N 0.012 119.891 119.950 -0.117 0.000 2.216 359 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 359 F C 2.186 177.929 175.800 -0.095 0.000 1.085 359 F CA 1.644 59.598 58.000 -0.077 0.000 1.326 359 F CB -0.261 38.673 39.000 -0.110 0.000 1.027 359 F HN -0.177 nan 8.300 nan 0.000 0.497 360 S N 0.431 116.073 115.700 -0.096 0.000 2.496 360 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 360 S C 0.763 175.201 174.600 -0.271 0.000 0.996 360 S CA -0.080 58.035 58.200 -0.143 0.000 0.927 360 S CB -0.323 62.885 63.200 0.014 0.000 0.774 360 S HN 0.115 nan 8.310 nan 0.000 0.524 361 L N 2.486 123.544 121.223 -0.275 0.000 2.426 361 L HA 0.262 4.601 4.340 -0.000 0.000 0.271 361 L C -2.417 174.319 176.870 -0.224 0.000 1.169 361 L CA -1.989 52.689 54.840 -0.271 0.000 0.836 361 L CB -0.137 41.761 42.059 -0.269 0.000 1.112 361 L HN -0.093 nan 8.230 nan 0.000 0.465 362 P HA 0.017 nan 4.420 nan 0.000 0.268 362 P C 0.239 177.482 177.300 -0.095 0.000 1.205 362 P CA -0.274 62.736 63.100 -0.151 0.000 0.771 362 P CB 0.678 32.294 31.700 -0.139 0.000 0.858 363 K N 3.897 124.253 120.400 -0.073 0.000 2.044 363 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 363 K C 1.436 178.025 176.600 -0.019 0.000 1.049 363 K CA 1.757 58.019 56.287 -0.041 0.000 0.927 363 K CB -0.134 32.347 32.500 -0.031 0.000 0.713 363 K HN 0.454 nan 8.250 nan 0.000 0.443 364 E N 1.035 121.227 120.200 -0.013 0.000 2.333 364 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 364 E C 1.070 177.685 176.600 0.024 0.000 1.007 364 E CA 1.271 57.677 56.400 0.010 0.000 0.845 364 E CB -0.105 29.605 29.700 0.016 0.000 0.766 364 E HN 0.470 nan 8.360 nan 0.000 0.507 365 K N 0.454 120.857 120.400 0.005 0.000 2.393 365 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 365 K C 0.628 177.249 176.600 0.035 0.000 1.026 365 K CA -0.044 56.255 56.287 0.020 0.000 1.064 365 K CB 0.448 32.935 32.500 -0.021 0.000 0.833 365 K HN 0.113 nan 8.250 nan 0.000 0.521 366 I N 1.928 122.518 120.570 0.033 0.000 2.352 366 I HA -0.045 4.125 4.170 -0.000 0.000 0.290 366 I C 1.297 177.443 176.117 0.048 0.000 1.036 366 I CA -0.276 61.065 61.300 0.069 0.000 1.336 366 I CB 1.461 39.499 38.000 0.062 0.000 1.407 366 I HN 0.113 nan 8.210 nan 0.000 0.497 367 S N 5.093 120.858 115.700 0.108 0.000 2.356 367 S HA 0.187 4.657 4.470 -0.000 0.000 0.179 367 S C 0.232 174.776 174.600 -0.094 0.000 0.940 367 S CA 0.088 58.345 58.200 0.095 0.000 0.955 367 S CB -0.010 63.408 63.200 0.364 0.000 0.861 367 S HN 0.632 nan 8.310 nan 0.000 0.527 368 H N 0.780 120.036 119.070 0.311 0.000 2.679 368 H HA 0.674 5.229 4.556 -0.000 0.000 0.360 368 H C -0.776 174.631 175.328 0.131 0.000 1.105 368 H CA -0.656 55.527 56.048 0.225 0.000 1.196 368 H CB 1.770 31.675 29.762 0.240 0.000 1.636 368 H HN 0.587 nan 8.280 nan 0.000 0.531 369 I N 0.982 121.584 120.570 0.054 0.000 2.362 369 I HA 0.531 4.700 4.170 -0.000 0.000 0.289 369 I C -0.919 175.175 176.117 -0.037 0.000 0.994 369 I CA -0.676 60.483 61.300 -0.236 0.000 1.158 369 I CB 1.275 38.949 38.000 -0.543 0.000 1.315 369 I HN 0.405 nan 8.210 nan 0.000 0.451 370 I N 6.161 126.671 120.570 -0.100 0.000 2.321 370 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 370 I C -0.695 175.308 176.117 -0.190 0.000 0.998 370 I CA -0.313 60.980 61.300 -0.011 0.000 1.227 370 I CB 1.135 39.167 38.000 0.052 0.000 1.368 370 I HN 0.474 nan 8.210 nan 0.000 0.466 371 F N 3.957 123.914 119.950 0.011 0.000 2.404 371 F HA 0.360 4.887 4.527 0.000 0.000 0.339 371 F C 1.063 176.781 175.800 -0.138 0.000 1.105 371 F CA -0.420 57.593 58.000 0.021 0.000 1.087 371 F CB 1.651 40.760 39.000 0.182 0.000 1.143 371 F HN 0.414 nan 8.300 nan 0.000 0.491 372 T N -0.900 113.549 114.554 -0.175 0.000 2.936 372 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 372 T C -0.024 174.592 174.700 -0.140 0.000 1.003 372 T CA -1.056 60.628 62.100 -0.693 0.000 1.005 372 T CB 1.262 69.429 68.868 -1.169 0.000 1.097 372 T HN 0.407 nan 8.240 nan 0.000 0.532 373 S N 2.495 118.102 115.700 -0.156 0.000 2.531 373 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 373 S C 0.234 175.013 174.600 0.300 0.000 1.305 373 S CA -0.634 57.796 58.200 0.382 0.000 1.058 373 S CB -0.383 63.178 63.200 0.601 0.000 0.899 373 S HN 0.966 nan 8.310 nan 0.000 0.493 374 N N 1.081 119.951 118.700 0.283 0.000 3.364 374 N HA 0.301 5.040 4.740 -0.000 0.000 0.294 374 N C 0.172 175.779 175.510 0.163 0.000 1.562 374 N CA -1.016 52.152 53.050 0.197 0.000 0.862 374 N CB 0.370 38.956 38.487 0.166 0.000 1.691 374 N HN 0.259 nan 8.380 nan 0.000 0.572 375 K N -1.187 119.284 120.400 0.118 0.000 2.103 375 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 375 K C 0.840 177.485 176.600 0.076 0.000 1.048 375 K CA 1.918 58.258 56.287 0.089 0.000 0.930 375 K CB -0.019 32.522 32.500 0.068 0.000 0.716 375 K HN 0.489 nan 8.250 nan 0.000 0.444 376 Q N -0.915 118.932 119.800 0.078 0.000 2.373 376 Q HA 0.112 4.452 4.340 -0.000 0.000 0.210 376 Q C -0.408 175.617 176.000 0.042 0.000 0.913 376 Q CA 0.302 56.135 55.803 0.050 0.000 0.911 376 Q CB 1.105 29.869 28.738 0.042 0.000 1.040 376 Q HN -0.041 nan 8.270 nan 0.000 0.521 377 V N 1.370 121.343 119.914 0.099 0.000 2.350 377 V HA 0.323 4.443 4.120 -0.000 0.000 0.285 377 V C 0.109 176.314 176.094 0.186 0.000 1.014 377 V CA -0.442 61.921 62.300 0.104 0.000 0.831 377 V CB 1.613 33.549 31.823 0.189 0.000 1.000 377 V HN 0.129 nan 8.190 nan 0.000 0.433 378 K N 2.430 122.817 120.400 -0.023 0.000 2.483 378 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 378 K C 0.234 176.372 176.600 -0.771 0.000 1.086 378 K CA 0.089 56.339 56.287 -0.061 0.000 1.052 378 K CB 1.232 33.743 32.500 0.020 0.000 0.904 378 K HN 0.769 nan 8.250 nan 0.000 0.557 379 S N -1.205 113.841 115.700 -1.091 0.000 2.636 379 S HA 0.229 4.699 4.470 -0.000 0.000 0.268 379 S C 0.222 174.369 174.600 -0.756 0.000 1.159 379 S CA -0.949 56.518 58.200 -1.222 0.000 0.815 379 S CB 1.840 64.722 63.200 -0.530 0.000 1.130 379 S HN 0.033 nan 8.310 nan 0.000 0.471 380 K N 0.394 120.541 120.400 -0.421 0.000 2.097 380 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 380 K C 1.363 177.842 176.600 -0.202 0.000 1.049 380 K CA 2.007 58.200 56.287 -0.158 0.000 0.933 380 K CB -0.374 32.096 32.500 -0.049 0.000 0.717 380 K HN 0.622 nan 8.250 nan 0.000 0.442 381 E N 1.202 121.280 120.200 -0.203 0.000 2.085 381 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 381 E C 1.693 178.176 176.600 -0.195 0.000 0.994 381 E CA 1.606 57.904 56.400 -0.170 0.000 0.801 381 E CB -0.219 29.396 29.700 -0.142 0.000 0.743 381 E HN 0.356 nan 8.360 nan 0.000 0.453 382 D N 0.066 120.330 120.400 -0.226 0.000 2.144 382 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 382 D C 1.832 177.968 176.300 -0.274 0.000 0.984 382 D CA 1.445 55.321 54.000 -0.206 0.000 0.834 382 D CB -0.375 40.318 40.800 -0.179 0.000 0.955 382 D HN 0.210 nan 8.370 nan 0.000 0.465 383 A N 0.807 123.402 122.820 -0.376 0.000 1.902 383 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 383 A C 2.327 179.512 177.584 -0.664 0.000 1.181 383 A CA 0.893 52.480 52.037 -0.750 0.000 0.623 383 A CB -0.816 17.627 19.000 -0.927 0.000 0.818 383 A HN 0.231 nan 8.150 nan 0.000 0.443 384 L N -0.191 120.798 121.223 -0.390 0.000 2.362 384 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 384 L C 1.371 178.112 176.870 -0.214 0.000 1.134 384 L CA 0.649 55.333 54.840 -0.259 0.000 0.807 384 L CB -0.419 41.544 42.059 -0.161 0.000 0.927 384 L HN 0.380 nan 8.230 nan 0.000 0.447 385 N N -0.353 118.214 118.700 -0.222 0.000 2.280 385 N HA -0.027 4.713 4.740 -0.000 0.000 0.192 385 N C 0.440 175.844 175.510 -0.176 0.000 1.109 385 N CA 0.035 52.987 53.050 -0.162 0.000 0.855 385 N CB -0.101 38.309 38.487 -0.129 0.000 0.974 385 N HN 0.322 nan 8.380 nan 0.000 0.482 386 N N 2.485 121.026 118.700 -0.266 0.000 2.412 386 N HA -0.016 4.724 4.740 -0.000 0.000 0.254 386 N C -1.729 173.639 175.510 -0.236 0.000 1.232 386 N CA -0.931 51.953 53.050 -0.278 0.000 0.880 386 N CB 1.661 39.885 38.487 -0.439 0.000 1.076 386 N HN -0.103 nan 8.380 nan 0.000 0.458 387 P HA -0.195 nan 4.420 nan 0.000 0.214 387 P C 0.908 178.196 177.300 -0.020 0.000 1.169 387 P CA 2.104 65.169 63.100 -0.058 0.000 0.908 387 P CB -0.213 31.489 31.700 0.004 0.000 0.791 388 Y N -1.977 118.338 120.300 0.025 0.000 2.314 388 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 388 Y C 1.872 177.853 175.900 0.135 0.000 1.129 388 Y CA 0.402 58.518 58.100 0.027 0.000 1.201 388 Y CB -1.855 36.612 38.460 0.013 0.000 0.999 388 Y HN -0.268 nan 8.280 nan 0.000 0.541 389 V N 1.305 121.101 119.914 -0.196 0.000 2.407 389 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 389 V C 2.367 178.477 176.094 0.026 0.000 1.055 389 V CA 2.156 64.433 62.300 -0.039 0.000 1.049 389 V CB -0.643 31.051 31.823 -0.214 0.000 0.662 389 V HN 0.391 nan 8.190 nan 0.000 0.455 390 K N -0.243 120.150 120.400 -0.012 0.000 2.057 390 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 390 K C 2.070 178.731 176.600 0.101 0.000 1.049 390 K CA 1.453 57.753 56.287 0.022 0.000 0.931 390 K CB -0.357 32.143 32.500 -0.001 0.000 0.714 390 K HN 0.357 nan 8.250 nan 0.000 0.440 391 V N 1.570 121.580 119.914 0.160 0.000 2.307 391 V HA -0.263 3.856 4.120 -0.000 0.000 0.245 391 V C 2.249 178.504 176.094 0.268 0.000 1.045 391 V CA 1.705 64.158 62.300 0.255 0.000 1.024 391 V CB -0.408 31.584 31.823 0.281 0.000 0.651 391 V HN 0.339 nan 8.190 nan 0.000 0.449 392 M N -0.640 119.129 119.600 0.282 0.000 2.117 392 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 392 M C 2.456 178.822 176.300 0.110 0.000 1.065 392 M CA 1.894 57.309 55.300 0.190 0.000 1.114 392 M CB -0.501 32.235 32.600 0.225 0.000 1.361 392 M HN 0.200 nan 8.290 nan 0.000 0.408 393 R N -0.502 120.057 120.500 0.097 0.000 2.081 393 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 393 R C 2.430 178.765 176.300 0.058 0.000 1.131 393 R CA 1.059 57.194 56.100 0.058 0.000 0.960 393 R CB -0.336 29.985 30.300 0.035 0.000 0.856 393 R HN 0.315 nan 8.270 nan 0.000 0.436 394 R N 0.893 121.442 120.500 0.080 0.000 2.083 394 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 394 R C 2.129 178.472 176.300 0.071 0.000 1.137 394 R CA 1.316 57.463 56.100 0.078 0.000 0.951 394 R CB -0.398 29.970 30.300 0.114 0.000 0.851 394 R HN 0.255 nan 8.270 nan 0.000 0.434 395 L N -0.273 121.004 121.223 0.090 0.000 2.622 395 L HA 0.032 4.371 4.340 -0.000 0.000 0.233 395 L C 1.231 178.120 176.870 0.032 0.000 1.156 395 L CA 0.695 55.574 54.840 0.064 0.000 0.866 395 L CB -0.245 41.853 42.059 0.065 0.000 0.980 395 L HN 0.484 nan 8.230 nan 0.000 0.448 396 G N 0.190 109.010 108.800 0.033 0.000 2.153 396 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 396 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 396 G C 0.793 175.698 174.900 0.008 0.000 0.994 396 G CA 0.484 45.596 45.100 0.020 0.000 0.698 396 G HN 0.416 nan 8.290 nan 0.000 0.521 397 I N 0.096 120.668 120.570 0.004 0.000 2.394 397 I HA 0.118 4.288 4.170 -0.000 0.000 0.251 397 I C 1.592 177.708 176.117 -0.001 0.000 1.136 397 I CA 1.631 62.920 61.300 -0.017 0.000 1.425 397 I CB -0.179 37.789 38.000 -0.052 0.000 1.079 397 I HN 0.556 nan 8.210 nan 0.000 0.425 398 I N -3.340 117.240 120.570 0.017 0.000 2.994 398 I HA 0.527 4.697 4.170 -0.000 0.000 0.306 398 I C -1.285 174.841 176.117 0.015 0.000 1.195 398 I CA -1.018 60.291 61.300 0.014 0.000 1.001 398 I CB 2.244 40.262 38.000 0.030 0.000 1.244 398 I HN -0.262 nan 8.210 nan 0.000 0.437 399 D N 1.927 122.330 120.400 0.005 0.000 2.268 399 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 399 D C 1.015 177.322 176.300 0.013 0.000 1.008 399 D CA -0.377 53.627 54.000 0.008 0.000 0.939 399 D CB 1.503 42.305 40.800 0.004 0.000 1.170 399 D HN 0.614 nan 8.370 nan 0.000 0.468 400 E N 1.003 121.210 120.200 0.011 0.000 2.209 400 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 400 E C 1.661 178.280 176.600 0.031 0.000 0.993 400 E CA 1.061 57.467 56.400 0.010 0.000 0.819 400 E CB -0.709 28.988 29.700 -0.004 0.000 0.745 400 E HN 0.465 nan 8.360 nan 0.000 0.477 401 S N 0.642 116.364 115.700 0.037 0.000 2.474 401 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 401 S C 1.769 176.439 174.600 0.117 0.000 0.997 401 S CA 0.665 58.907 58.200 0.070 0.000 0.949 401 S CB -0.194 63.045 63.200 0.065 0.000 0.766 401 S HN 0.286 nan 8.310 nan 0.000 0.517 402 Q N 0.447 120.282 119.800 0.059 0.000 2.425 402 Q HA 0.249 4.589 4.340 -0.000 0.000 0.204 402 Q C -0.499 175.586 176.000 0.142 0.000 0.933 402 Q CA 0.095 55.916 55.803 0.032 0.000 0.939 402 Q CB 0.426 29.113 28.738 -0.085 0.000 1.044 402 Q HN 0.403 nan 8.270 nan 0.000 0.513 403 V N 2.436 122.436 119.914 0.143 0.000 2.350 403 V HA 0.227 4.347 4.120 -0.000 0.000 0.276 403 V C -0.256 175.958 176.094 0.200 0.000 1.028 403 V CA -0.277 62.141 62.300 0.197 0.000 0.860 403 V CB 1.057 32.938 31.823 0.097 0.000 0.990 403 V HN 0.146 nan 8.190 nan 0.000 0.453 404 I N 4.772 125.501 120.570 0.265 0.000 2.569 404 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 404 I C -0.538 175.762 176.117 0.306 0.000 1.028 404 I CA -0.710 60.712 61.300 0.204 0.000 1.082 404 I CB 1.907 39.966 38.000 0.098 0.000 1.264 404 I HN 0.468 nan 8.210 nan 0.000 0.429 405 F N 6.181 126.182 119.950 0.084 0.000 2.410 405 F HA 0.262 4.789 4.527 0.000 0.000 0.349 405 F C 1.194 177.028 175.800 0.055 0.000 1.117 405 F CA -0.893 57.180 58.000 0.122 0.000 1.104 405 F CB 1.077 40.106 39.000 0.047 0.000 1.122 405 F HN 0.634 nan 8.300 nan 0.000 0.483 406 W N 5.217 126.145 121.300 -0.620 0.000 2.290 406 W HA -0.302 4.358 4.660 -0.000 0.000 0.311 406 W C 1.254 177.575 176.519 -0.330 0.000 1.238 406 W CA 1.916 58.962 57.345 -0.499 0.000 1.255 406 W CB -1.345 27.707 29.460 -0.679 0.000 1.145 406 W HN 0.609 nan 8.180 nan 0.000 0.506 407 D N 1.425 120.906 120.400 -1.532 0.000 2.378 407 D HA -0.171 4.469 4.640 -0.000 0.000 0.222 407 D C 1.857 177.875 176.300 -0.470 0.000 0.980 407 D CA 1.772 55.067 54.000 -1.175 0.000 0.907 407 D CB -0.877 39.363 40.800 -0.933 0.000 0.899 407 D HN 0.286 nan 8.370 nan 0.000 0.527 408 S N -0.561 114.963 115.700 -0.294 0.000 2.562 408 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 408 S C 0.810 175.284 174.600 -0.209 0.000 0.975 408 S CA -0.488 57.610 58.200 -0.171 0.000 0.918 408 S CB -0.503 62.646 63.200 -0.086 0.000 0.772 408 S HN 0.230 nan 8.310 nan 0.000 0.531 409 L N 3.202 124.256 121.223 -0.283 0.000 2.264 409 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 409 L C 0.393 177.187 176.870 -0.127 0.000 1.044 409 L CA -0.877 53.728 54.840 -0.391 0.000 0.807 409 L CB 1.146 42.795 42.059 -0.683 0.000 1.192 409 L HN 0.245 nan 8.230 nan 0.000 0.425 410 K N 2.580 122.997 120.400 0.029 0.000 2.187 410 K HA 0.199 4.519 4.320 -0.000 0.000 0.247 410 K C -0.446 176.272 176.600 0.196 0.000 1.019 410 K CA -0.796 55.551 56.287 0.100 0.000 0.893 410 K CB 0.671 33.217 32.500 0.077 0.000 1.025 410 K HN 0.333 nan 8.250 nan 0.000 0.500 411 Q N 1.289 121.143 119.800 0.090 0.000 2.297 411 Q HA 0.235 4.575 4.340 -0.000 0.000 0.267 411 Q C -0.507 175.497 176.000 0.006 0.000 1.006 411 Q CA 0.252 56.093 55.803 0.063 0.000 0.896 411 Q CB 0.687 29.447 28.738 0.037 0.000 1.186 411 Q HN 0.495 nan 8.270 nan 0.000 0.392 412 L N 0.837 122.034 121.223 -0.044 0.000 2.401 412 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 412 L C 0.520 177.330 176.870 -0.100 0.000 0.991 412 L CA -1.045 53.716 54.840 -0.132 0.000 0.818 412 L CB 2.286 44.146 42.059 -0.331 0.000 1.321 412 L HN 0.638 nan 8.230 nan 0.000 0.413 413 G N 0.461 109.206 108.800 -0.092 0.000 2.528 413 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 413 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 413 G C 0.011 174.863 174.900 -0.079 0.000 1.192 413 G CA -0.008 45.050 45.100 -0.071 0.000 0.921 413 G HN 0.713 nan 8.290 nan 0.000 0.512 414 G N -1.379 107.384 108.800 -0.061 0.000 2.531 414 G HA2 0.631 4.591 3.960 -0.000 0.000 0.281 414 G HA3 0.631 4.591 3.960 -0.000 0.000 0.281 414 G C 0.190 175.062 174.900 -0.047 0.000 1.382 414 G CA 0.013 45.081 45.100 -0.054 0.000 1.045 414 G HN 0.974 nan 8.290 nan 0.000 0.533 415 G N -1.965 106.815 108.800 -0.033 0.000 3.108 415 G HA2 0.544 4.504 3.960 -0.000 0.000 0.268 415 G HA3 0.544 4.504 3.960 -0.000 0.000 0.268 415 G C -0.520 174.369 174.900 -0.018 0.000 1.361 415 G CA -0.729 44.356 45.100 -0.026 0.000 1.047 415 G HN 0.420 nan 8.290 nan 0.000 0.540 416 L N 0.000 121.216 121.223 -0.012 0.000 2.949 416 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 416 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 416 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502