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 2ex1_1_A DATA FIRST_RESID 25 DATA SEQUENCE MKTITLYLDP ASLPALNQLM DFTQNNEDKT HPRIFGLSRF KIPDNIITQY DATA SEQUENCE QNIHFVELKD NRPTEALFTI LDQYPGNIEL NIHLNIAHSV QLIRPILAYR DATA SEQUENCE FAHLDRVSIQ QLNLYDDGSM EYVDLEKEEN KDISAEIKQA EKQLSHYLLT DATA SEQUENCE GKIKFDNPTI ARYVWQSAFP VKYHFLSTDY FEKAEFLQPL KEYLAENYQK DATA SEQUENCE MDWTAYQQLT PEQQAFYLTL VGFNDEVKQS LEVQQAKFIF TGTTTAEGNT DATA SEQUENCE DVREYYAQQQ LNLLNHFTQA EGDLFIGDHY KIYFKGHPRG GEINDYILNN DATA SEQUENCE AKNITNIPAN ISFEVLMMTG LLPDKVGGVA SSLYFSLPKE KISHIIFTSN DATA SEQUENCE KXXXXXXXXX NNPYVKVMRR LGIIDASQVI FWDSLKQL 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 0.000 176.288 176.300 -0.019 0.000 1.140 25 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 25 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 26 K N 0.624 121.001 120.400 -0.037 0.000 2.422 26 K HA 0.660 4.969 4.320 -0.020 0.000 0.251 26 K C -1.708 174.814 176.600 -0.129 0.000 0.933 26 K CA -0.353 55.889 56.287 -0.076 0.000 0.798 26 K CB 2.694 35.156 32.500 -0.062 0.000 1.238 26 K HN 0.670 nan 8.250 nan 0.000 0.428 27 T N 4.056 118.507 114.554 -0.172 0.000 2.829 27 T HA 0.468 4.807 4.350 -0.020 0.000 0.282 27 T C -0.270 174.203 174.700 -0.378 0.000 0.990 27 T CA -0.427 61.561 62.100 -0.186 0.000 1.028 27 T CB 0.366 69.212 68.868 -0.037 0.000 0.951 27 T HN 0.381 nan 8.240 nan 0.000 0.460 28 I N 2.771 123.148 120.570 -0.320 0.000 2.418 28 I HA 0.292 4.450 4.170 -0.020 0.000 0.287 28 I C 0.171 176.136 176.117 -0.252 0.000 1.008 28 I CA -0.707 60.355 61.300 -0.398 0.000 1.104 28 I CB 2.008 39.724 38.000 -0.472 0.000 1.264 28 I HN 0.476 nan 8.210 nan 0.000 0.438 29 T N 7.198 121.648 114.554 -0.173 0.000 2.799 29 T HA 0.606 4.944 4.350 -0.020 0.000 0.286 29 T C -0.368 173.997 174.700 -0.558 0.000 0.973 29 T CA -0.370 61.550 62.100 -0.300 0.000 1.035 29 T CB 0.943 69.626 68.868 -0.308 0.000 0.932 29 T HN 0.154 nan 8.240 nan 0.000 0.469 30 L N 3.678 124.574 121.223 -0.545 0.000 2.341 30 L HA 0.478 4.806 4.340 -0.020 0.000 0.278 30 L C -1.073 175.465 176.870 -0.553 0.000 1.005 30 L CA -0.685 53.845 54.840 -0.517 0.000 0.818 30 L CB 1.097 42.968 42.059 -0.312 0.000 1.259 30 L HN 0.588 nan 8.230 nan 0.000 0.418 31 Y N 4.373 124.450 120.300 -0.371 0.000 2.402 31 Y HA 0.623 5.162 4.550 -0.019 0.000 0.332 31 Y C -0.460 175.367 175.900 -0.121 0.000 0.960 31 Y CA -0.616 57.316 58.100 -0.280 0.000 1.228 31 Y CB 0.928 39.125 38.460 -0.438 0.000 1.120 31 Y HN 0.322 nan 8.280 nan 0.000 0.491 32 L N 3.669 124.948 121.223 0.092 0.000 2.362 32 L HA 0.682 5.011 4.340 -0.020 0.000 0.275 32 L C -1.088 175.843 176.870 0.102 0.000 0.998 32 L CA -0.717 54.167 54.840 0.073 0.000 0.820 32 L CB 2.176 44.248 42.059 0.020 0.000 1.270 32 L HN 0.460 nan 8.230 nan 0.000 0.415 33 D N 3.532 123.993 120.400 0.101 0.000 2.633 33 D HA 0.189 4.817 4.640 -0.020 0.000 0.198 33 D C -2.449 173.902 176.300 0.085 0.000 1.273 33 D CA -0.688 53.377 54.000 0.109 0.000 0.830 33 D CB 2.603 43.480 40.800 0.127 0.000 1.771 33 D HN 0.145 nan 8.370 nan 0.000 0.547 34 P HA 0.244 nan 4.420 nan 0.000 0.251 34 P C 0.154 177.474 177.300 0.032 0.000 1.223 34 P CA 0.129 63.233 63.100 0.007 0.000 0.796 34 P CB 0.754 32.402 31.700 -0.087 0.000 1.068 35 A N 0.113 122.983 122.820 0.082 0.000 3.538 35 A HA 0.603 4.911 4.320 -0.020 0.000 0.174 35 A C 1.605 179.240 177.584 0.086 0.000 1.733 35 A CA 0.169 52.265 52.037 0.098 0.000 0.888 35 A CB -0.169 18.922 19.000 0.150 0.000 1.804 35 A HN -0.042 nan 8.150 nan 0.000 0.626 36 S N -1.852 113.908 115.700 0.100 0.000 2.748 36 S HA 0.090 4.548 4.470 -0.020 0.000 0.241 36 S C 1.753 176.465 174.600 0.187 0.000 1.064 36 S CA 0.536 58.800 58.200 0.105 0.000 0.892 36 S CB -0.513 62.696 63.200 0.015 0.000 0.810 36 S HN 0.462 nan 8.310 nan 0.000 0.555 37 L N 3.294 124.614 121.223 0.163 0.000 2.012 37 L HA 0.022 4.350 4.340 -0.020 0.000 0.210 37 L C -1.376 175.587 176.870 0.153 0.000 1.073 37 L CA 2.048 57.006 54.840 0.195 0.000 0.748 37 L CB -1.347 40.836 42.059 0.207 0.000 0.891 37 L HN 0.148 nan 8.230 nan 0.000 0.431 38 P HA -0.119 nan 4.420 nan 0.000 0.216 38 P C 1.549 178.776 177.300 -0.121 0.000 1.153 38 P CA 1.881 64.994 63.100 0.022 0.000 0.848 38 P CB -0.161 31.624 31.700 0.141 0.000 0.787 39 A N -0.550 122.298 122.820 0.048 0.000 1.908 39 A HA -0.200 4.108 4.320 -0.020 0.000 0.218 39 A C 2.143 179.668 177.584 -0.099 0.000 1.181 39 A CA 1.516 53.588 52.037 0.058 0.000 0.627 39 A CB -1.722 17.507 19.000 0.382 0.000 0.818 39 A HN 0.140 nan 8.150 nan 0.000 0.445 40 L N 0.655 121.900 121.223 0.036 0.000 2.012 40 L HA -0.203 4.125 4.340 -0.020 0.000 0.210 40 L C 2.035 178.876 176.870 -0.048 0.000 1.073 40 L CA 2.196 57.030 54.840 -0.011 0.000 0.748 40 L CB -0.733 41.445 42.059 0.198 0.000 0.891 40 L HN 0.408 nan 8.230 nan 0.000 0.431 41 N N -0.779 117.835 118.700 -0.143 0.000 2.120 41 N HA -0.201 4.527 4.740 -0.020 0.000 0.188 41 N C 1.759 177.017 175.510 -0.419 0.000 1.024 41 N CA 1.532 54.400 53.050 -0.304 0.000 0.852 41 N CB -0.115 38.066 38.487 -0.510 0.000 1.003 41 N HN 0.593 nan 8.380 nan 0.000 0.424 42 Q N 0.552 120.030 119.800 -0.536 0.000 2.167 42 Q HA 0.026 4.355 4.340 -0.020 0.000 0.202 42 Q C 2.149 177.865 176.000 -0.473 0.000 0.970 42 Q CA 0.627 56.135 55.803 -0.491 0.000 0.855 42 Q CB 0.018 28.520 28.738 -0.393 0.000 0.911 42 Q HN 0.371 nan 8.270 nan 0.000 0.438 43 L N -0.264 120.768 121.223 -0.318 0.000 2.201 43 L HA -0.138 4.191 4.340 -0.020 0.000 0.212 43 L C 2.337 179.262 176.870 0.092 0.000 1.105 43 L CA 0.452 55.192 54.840 -0.166 0.000 0.775 43 L CB -0.205 41.659 42.059 -0.326 0.000 0.913 43 L HN 0.340 nan 8.230 nan 0.000 0.440 44 M N 0.385 120.036 119.600 0.086 0.000 2.200 44 M HA -0.180 4.289 4.480 -0.020 0.000 0.265 44 M C 1.664 177.962 176.300 -0.005 0.000 1.066 44 M CA 1.816 57.141 55.300 0.042 0.000 1.127 44 M CB -0.370 32.175 32.600 -0.092 0.000 1.379 44 M HN 0.130 nan 8.290 nan 0.000 0.420 45 D N -0.791 119.590 120.400 -0.031 0.000 2.117 45 D HA -0.228 4.400 4.640 -0.020 0.000 0.197 45 D C 1.792 178.142 176.300 0.084 0.000 0.987 45 D CA 1.455 55.474 54.000 0.033 0.000 0.829 45 D CB -0.269 40.584 40.800 0.088 0.000 0.961 45 D HN 0.393 nan 8.370 nan 0.000 0.460 46 F N 1.012 120.862 119.950 -0.167 0.000 2.126 46 F HA -0.146 4.367 4.527 -0.023 0.000 0.299 46 F C 2.242 178.066 175.800 0.040 0.000 1.096 46 F CA 1.607 59.563 58.000 -0.073 0.000 1.255 46 F CB -0.985 37.923 39.000 -0.154 0.000 0.997 46 F HN -0.061 nan 8.300 nan 0.000 0.479 47 T N 0.556 115.078 114.554 -0.053 0.000 2.746 47 T HA -0.228 4.111 4.350 -0.020 0.000 0.267 47 T C 1.845 176.423 174.700 -0.204 0.000 1.039 47 T CA 1.786 63.805 62.100 -0.135 0.000 1.142 47 T CB -0.336 68.632 68.868 0.167 0.000 0.866 47 T HN 0.421 nan 8.240 nan 0.000 0.444 48 Q N 0.981 120.718 119.800 -0.105 0.000 2.170 48 Q HA -0.032 4.297 4.340 -0.020 0.000 0.203 48 Q C 0.992 176.928 176.000 -0.106 0.000 0.976 48 Q CA 1.103 56.846 55.803 -0.099 0.000 0.858 48 Q CB -0.197 28.508 28.738 -0.055 0.000 0.907 48 Q HN 0.525 nan 8.270 nan 0.000 0.433 49 N N 1.025 119.671 118.700 -0.089 0.000 2.321 49 N HA -0.023 4.705 4.740 -0.020 0.000 0.242 49 N C 0.274 175.723 175.510 -0.102 0.000 1.141 49 N CA -0.122 52.883 53.050 -0.075 0.000 0.864 49 N CB 0.303 38.766 38.487 -0.041 0.000 1.100 49 N HN 0.260 nan 8.380 nan 0.000 0.510 50 N N 0.346 118.894 118.700 -0.254 0.000 2.515 50 N HA -0.087 4.642 4.740 -0.020 0.000 0.185 50 N C 1.037 176.490 175.510 -0.095 0.000 1.109 50 N CA 0.748 53.601 53.050 -0.328 0.000 0.903 50 N CB 0.166 38.107 38.487 -0.910 0.000 0.969 50 N HN 0.145 nan 8.380 nan 0.000 0.450 51 E N 0.910 121.050 120.200 -0.100 0.000 2.031 51 E HA -0.128 4.210 4.350 -0.020 0.000 0.193 51 E C -0.224 176.384 176.600 0.013 0.000 0.994 51 E CA 0.715 57.075 56.400 -0.066 0.000 0.800 51 E CB -0.599 29.059 29.700 -0.068 0.000 0.752 51 E HN 0.435 nan 8.360 nan 0.000 0.447 52 D N 1.422 121.860 120.400 0.063 0.000 2.368 52 D HA -0.073 4.555 4.640 -0.020 0.000 0.268 52 D C 0.557 177.003 176.300 0.243 0.000 1.298 52 D CA 0.163 54.236 54.000 0.122 0.000 0.938 52 D CB 0.501 41.378 40.800 0.129 0.000 1.101 52 D HN -0.150 nan 8.370 nan 0.000 0.509 53 K N 1.909 122.401 120.400 0.152 0.000 2.426 53 K HA 0.001 4.310 4.320 -0.020 0.000 0.193 53 K C 1.517 178.263 176.600 0.244 0.000 1.028 53 K CA 0.417 56.793 56.287 0.147 0.000 1.047 53 K CB 0.233 32.660 32.500 -0.122 0.000 0.821 53 K HN 0.491 nan 8.250 nan 0.000 0.513 54 T N -2.989 111.691 114.554 0.209 0.000 3.010 54 T HA 0.033 4.371 4.350 -0.020 0.000 0.257 54 T C 0.678 175.492 174.700 0.191 0.000 1.020 54 T CA -0.372 61.837 62.100 0.180 0.000 0.938 54 T CB -0.235 68.701 68.868 0.112 0.000 1.049 54 T HN 0.104 nan 8.240 nan 0.000 0.522 55 H N 3.866 123.014 119.070 0.130 0.000 3.107 55 H HA 0.183 4.725 4.556 -0.023 0.000 0.301 55 H C -2.734 172.622 175.328 0.047 0.000 0.981 55 H CA -1.460 54.631 56.048 0.071 0.000 1.443 55 H CB 0.638 30.441 29.762 0.067 0.000 1.479 55 H HN 0.106 nan 8.280 nan 0.000 0.564 56 P HA 0.098 nan 4.420 nan 0.000 0.263 56 P C -0.587 176.636 177.300 -0.127 0.000 1.195 56 P CA 0.494 63.492 63.100 -0.169 0.000 0.762 56 P CB 0.411 31.813 31.700 -0.497 0.000 0.799 57 R N 3.248 123.712 120.500 -0.060 0.000 2.686 57 R HA 0.648 4.977 4.340 -0.020 0.000 0.283 57 R C -0.659 175.454 176.300 -0.311 0.000 0.978 57 R CA -0.782 55.166 56.100 -0.253 0.000 0.897 57 R CB 2.093 32.225 30.300 -0.281 0.000 1.192 57 R HN 0.419 nan 8.270 nan 0.000 0.457 58 I N 3.122 123.395 120.570 -0.495 0.000 2.439 58 I HA 0.318 4.476 4.170 -0.020 0.000 0.283 58 I C -0.988 174.848 176.117 -0.469 0.000 1.023 58 I CA -0.579 60.503 61.300 -0.364 0.000 1.100 58 I CB 1.232 39.067 38.000 -0.276 0.000 1.238 58 I HN 0.386 nan 8.210 nan 0.000 0.445 59 F N 3.827 123.621 119.950 -0.259 0.000 2.405 59 F HA 0.499 5.016 4.527 -0.017 0.000 0.355 59 F C 1.079 176.897 175.800 0.030 0.000 1.121 59 F CA -0.437 57.501 58.000 -0.103 0.000 1.112 59 F CB 1.702 40.613 39.000 -0.149 0.000 1.126 59 F HN 0.478 nan 8.300 nan 0.000 0.481 60 G N 5.542 114.453 108.800 0.185 0.000 4.959 60 G HA2 0.439 4.388 3.960 -0.020 0.000 0.297 60 G HA3 0.439 4.388 3.960 -0.020 0.000 0.297 60 G C -0.738 174.254 174.900 0.154 0.000 1.351 60 G CA -0.315 44.869 45.100 0.140 0.000 1.016 60 G HN 0.506 nan 8.290 nan 0.000 0.592 61 L N 1.212 122.566 121.223 0.218 0.000 2.272 61 L HA 0.234 4.563 4.340 -0.020 0.000 0.284 61 L C 1.457 178.417 176.870 0.150 0.000 1.045 61 L CA -0.573 54.391 54.840 0.207 0.000 0.842 61 L CB 1.423 43.654 42.059 0.287 0.000 1.224 61 L HN 0.149 nan 8.230 nan 0.000 0.430 62 S N 1.552 117.303 115.700 0.085 0.000 2.387 62 S HA -0.139 4.319 4.470 -0.020 0.000 0.230 62 S C 1.706 176.288 174.600 -0.031 0.000 1.035 62 S CA 1.499 59.714 58.200 0.026 0.000 1.014 62 S CB -0.122 63.080 63.200 0.005 0.000 0.836 62 S HN 0.603 nan 8.310 nan 0.000 0.466 63 R N -0.559 119.890 120.500 -0.085 0.000 2.317 63 R HA 0.253 4.581 4.340 -0.020 0.000 0.208 63 R C -0.893 175.078 176.300 -0.549 0.000 0.914 63 R CA 0.142 56.057 56.100 -0.308 0.000 1.060 63 R CB 0.168 30.222 30.300 -0.409 0.000 1.015 63 R HN 0.249 nan 8.270 nan 0.000 0.498 64 F N 0.611 120.539 119.950 -0.037 0.000 2.547 64 F HA 0.336 4.853 4.527 -0.018 0.000 0.316 64 F C -0.080 175.664 175.800 -0.094 0.000 1.121 64 F CA -1.190 56.767 58.000 -0.071 0.000 0.911 64 F CB 1.810 40.762 39.000 -0.080 0.000 1.179 64 F HN -0.333 nan 8.300 nan 0.000 0.443 65 K N 4.935 125.379 120.400 0.073 0.000 2.389 65 K HA 0.445 4.753 4.320 -0.020 0.000 0.261 65 K C -0.891 175.647 176.600 -0.104 0.000 1.014 65 K CA -0.556 55.690 56.287 -0.069 0.000 0.920 65 K CB 0.590 33.029 32.500 -0.101 0.000 1.149 65 K HN 0.496 nan 8.250 nan 0.000 0.444 66 I N 6.015 126.477 120.570 -0.180 0.000 2.587 66 I HA 0.072 4.230 4.170 -0.020 0.000 0.284 66 I C -1.966 174.050 176.117 -0.169 0.000 1.134 66 I CA -2.279 58.899 61.300 -0.203 0.000 1.410 66 I CB 0.082 37.932 38.000 -0.250 0.000 1.392 66 I HN 0.497 nan 8.210 nan 0.000 0.545 67 P HA -0.007 nan 4.420 nan 0.000 0.264 67 P C 0.491 177.752 177.300 -0.064 0.000 1.183 67 P CA 0.084 63.124 63.100 -0.101 0.000 0.763 67 P CB 0.655 32.294 31.700 -0.101 0.000 0.807 68 D N 2.078 122.443 120.400 -0.059 0.000 2.149 68 D HA -0.180 4.448 4.640 -0.020 0.000 0.198 68 D C 1.576 177.889 176.300 0.021 0.000 0.990 68 D CA 1.286 55.271 54.000 -0.025 0.000 0.839 68 D CB -0.464 40.316 40.800 -0.034 0.000 0.948 68 D HN 0.522 nan 8.370 nan 0.000 0.460 69 N N 0.890 119.598 118.700 0.013 0.000 2.364 69 N HA -0.154 4.574 4.740 -0.020 0.000 0.183 69 N C 1.923 177.485 175.510 0.087 0.000 1.022 69 N CA 0.628 53.701 53.050 0.037 0.000 0.883 69 N CB -0.392 38.107 38.487 0.019 0.000 0.965 69 N HN 0.300 nan 8.380 nan 0.000 0.438 70 I N 0.730 121.358 120.570 0.097 0.000 2.400 70 I HA -0.040 4.118 4.170 -0.020 0.000 0.248 70 I C 2.281 178.616 176.117 0.363 0.000 1.109 70 I CA 0.335 61.769 61.300 0.224 0.000 1.425 70 I CB -0.055 37.994 38.000 0.083 0.000 1.094 70 I HN -0.043 nan 8.210 nan 0.000 0.425 71 I N 1.150 121.866 120.570 0.244 0.000 2.151 71 I HA -0.340 3.818 4.170 -0.020 0.000 0.243 71 I C 2.744 179.030 176.117 0.281 0.000 1.080 71 I CA 2.172 63.646 61.300 0.291 0.000 1.339 71 I CB -0.830 37.294 38.000 0.206 0.000 1.039 71 I HN 0.392 nan 8.210 nan 0.000 0.409 72 T N -1.402 113.258 114.554 0.177 0.000 2.849 72 T HA -0.249 4.089 4.350 -0.020 0.000 0.270 72 T C 1.641 176.399 174.700 0.096 0.000 1.066 72 T CA 1.254 63.425 62.100 0.118 0.000 1.130 72 T CB -0.453 68.457 68.868 0.071 0.000 0.864 72 T HN 0.476 nan 8.240 nan 0.000 0.481 73 Q N -0.287 119.579 119.800 0.110 0.000 2.435 73 Q HA 0.138 4.466 4.340 -0.020 0.000 0.207 73 Q C -0.387 175.442 176.000 -0.286 0.000 0.956 73 Q CA 0.512 56.262 55.803 -0.088 0.000 0.917 73 Q CB 0.029 28.682 28.738 -0.141 0.000 0.997 73 Q HN 0.668 nan 8.270 nan 0.000 0.497 74 Y N 0.023 120.409 120.300 0.144 0.000 2.487 74 Y HA 0.352 4.889 4.550 -0.021 0.000 0.337 74 Y C 0.072 176.033 175.900 0.101 0.000 1.076 74 Y CA -0.964 57.225 58.100 0.149 0.000 1.115 74 Y CB 1.436 40.035 38.460 0.232 0.000 1.235 74 Y HN -0.160 nan 8.280 nan 0.000 0.468 75 Q N 0.951 120.894 119.800 0.238 0.000 2.351 75 Q HA 0.341 4.669 4.340 -0.020 0.000 0.273 75 Q C -0.642 175.446 176.000 0.147 0.000 1.077 75 Q CA -1.003 54.885 55.803 0.142 0.000 0.843 75 Q CB 1.423 30.222 28.738 0.102 0.000 1.367 75 Q HN 0.695 nan 8.270 nan 0.000 0.449 76 N N 0.782 119.529 118.700 0.077 0.000 2.740 76 N HA -0.214 4.514 4.740 -0.020 0.000 0.248 76 N C -1.135 174.377 175.510 0.002 0.000 1.062 76 N CA 0.854 53.978 53.050 0.124 0.000 0.704 76 N CB -1.124 37.524 38.487 0.267 0.000 0.968 76 N HN 0.586 nan 8.380 nan 0.000 0.547 77 I N 0.659 121.106 120.570 -0.205 0.000 2.362 77 I HA 0.283 4.442 4.170 -0.020 0.000 0.289 77 I C -0.144 175.668 176.117 -0.509 0.000 0.994 77 I CA -0.592 60.596 61.300 -0.187 0.000 1.158 77 I CB 0.689 38.690 38.000 0.001 0.000 1.315 77 I HN 0.078 nan 8.210 nan 0.000 0.451 78 H N 5.974 124.883 119.070 -0.268 0.000 2.771 78 H HA 0.644 5.188 4.556 -0.020 0.000 0.367 78 H C -1.534 173.443 175.328 -0.585 0.000 1.172 78 H CA -0.396 55.495 56.048 -0.261 0.000 1.186 78 H CB 1.768 31.476 29.762 -0.090 0.000 1.790 78 H HN 0.368 nan 8.280 nan 0.000 0.556 79 F N 0.176 120.253 119.950 0.211 0.000 2.556 79 F HA 0.531 5.047 4.527 -0.017 0.000 0.314 79 F C -0.756 175.095 175.800 0.086 0.000 1.106 79 F CA -0.881 57.205 58.000 0.144 0.000 0.911 79 F CB 2.023 41.076 39.000 0.089 0.000 1.190 79 F HN 0.268 nan 8.300 nan 0.000 0.448 80 V N 3.199 123.240 119.914 0.213 0.000 2.760 80 V HA 0.504 4.612 4.120 -0.020 0.000 0.309 80 V C -0.827 175.318 176.094 0.085 0.000 1.077 80 V CA -0.466 61.891 62.300 0.096 0.000 0.910 80 V CB 1.955 33.779 31.823 0.002 0.000 1.008 80 V HN 0.682 nan 8.190 nan 0.000 0.424 81 E N 4.611 124.839 120.200 0.046 0.000 2.349 81 E HA 0.467 4.805 4.350 -0.020 0.000 0.265 81 E C -0.933 175.670 176.600 0.004 0.000 1.064 81 E CA -0.260 56.158 56.400 0.030 0.000 0.886 81 E CB 1.722 31.431 29.700 0.015 0.000 1.036 81 E HN 0.576 nan 8.360 nan 0.000 0.413 82 L N 1.638 122.864 121.223 0.004 0.000 2.329 82 L HA 0.482 4.810 4.340 -0.020 0.000 0.279 82 L C 0.164 177.025 176.870 -0.016 0.000 1.014 82 L CA -0.611 54.223 54.840 -0.010 0.000 0.814 82 L CB 1.404 43.459 42.059 -0.007 0.000 1.257 82 L HN 0.225 nan 8.230 nan 0.000 0.424 83 K N 2.605 122.994 120.400 -0.019 0.000 2.535 83 K HA 0.224 4.532 4.320 -0.020 0.000 0.250 83 K C -1.165 175.428 176.600 -0.012 0.000 0.948 83 K CA -0.495 55.783 56.287 -0.014 0.000 0.796 83 K CB 1.362 33.857 32.500 -0.009 0.000 1.216 83 K HN 0.625 nan 8.250 nan 0.000 0.432 84 D N 3.544 123.934 120.400 -0.016 0.000 2.723 84 D HA -0.196 4.433 4.640 -0.020 0.000 0.236 84 D C -0.697 175.591 176.300 -0.021 0.000 1.138 84 D CA 1.048 55.043 54.000 -0.009 0.000 0.676 84 D CB -0.873 39.936 40.800 0.016 0.000 1.069 84 D HN 0.900 nan 8.370 nan 0.000 0.430 85 N N -1.172 117.484 118.700 -0.072 0.000 2.747 85 N HA -0.262 4.467 4.740 -0.020 0.000 0.249 85 N C 0.037 175.535 175.510 -0.019 0.000 1.107 85 N CA 1.733 54.714 53.050 -0.114 0.000 0.707 85 N CB -0.805 37.559 38.487 -0.204 0.000 1.054 85 N HN 0.772 nan 8.380 nan 0.000 0.555 86 R N -1.661 118.837 120.500 -0.004 0.000 2.604 86 R HA 0.525 4.853 4.340 -0.020 0.000 0.270 86 R C -3.282 173.011 176.300 -0.012 0.000 1.052 86 R CA -1.528 54.582 56.100 0.018 0.000 0.902 86 R CB 2.005 32.337 30.300 0.052 0.000 1.233 86 R HN -0.233 nan 8.270 nan 0.000 0.455 87 P HA -0.026 nan 4.420 nan 0.000 0.269 87 P C -0.015 177.217 177.300 -0.113 0.000 1.209 87 P CA 0.088 63.148 63.100 -0.067 0.000 0.776 87 P CB 0.907 32.554 31.700 -0.088 0.000 0.876 88 T N -0.737 113.745 114.554 -0.121 0.000 2.754 88 T HA 0.093 4.431 4.350 -0.020 0.000 0.286 88 T C 1.184 175.690 174.700 -0.323 0.000 0.997 88 T CA -0.263 61.746 62.100 -0.151 0.000 0.982 88 T CB 0.136 68.949 68.868 -0.091 0.000 1.027 88 T HN 0.223 nan 8.240 nan 0.000 0.529 89 E N 0.549 120.547 120.200 -0.337 0.000 2.331 89 E HA 0.008 4.346 4.350 -0.020 0.000 0.199 89 E C 2.125 178.458 176.600 -0.445 0.000 1.008 89 E CA 1.115 57.169 56.400 -0.576 0.000 0.843 89 E CB -0.932 28.684 29.700 -0.141 0.000 0.761 89 E HN 0.763 nan 8.360 nan 0.000 0.507 90 A N 0.595 123.273 122.820 -0.236 0.000 2.178 90 A HA -0.122 4.187 4.320 -0.020 0.000 0.218 90 A C 2.009 179.498 177.584 -0.158 0.000 1.157 90 A CA 0.905 52.870 52.037 -0.121 0.000 0.689 90 A CB -0.475 18.490 19.000 -0.057 0.000 0.787 90 A HN 0.313 nan 8.150 nan 0.000 0.465 91 L N -1.430 119.604 121.223 -0.314 0.000 2.093 91 L HA -0.035 4.293 4.340 -0.020 0.000 0.208 91 L C 1.923 178.676 176.870 -0.194 0.000 1.085 91 L CA 1.866 56.534 54.840 -0.287 0.000 0.755 91 L CB -0.673 41.172 42.059 -0.356 0.000 0.904 91 L HN 0.324 nan 8.230 nan 0.000 0.435 92 F N -0.318 119.568 119.950 -0.105 0.000 2.216 92 F HA -0.102 4.413 4.527 -0.021 0.000 0.300 92 F C 2.445 178.224 175.800 -0.036 0.000 1.085 92 F CA 1.326 59.280 58.000 -0.076 0.000 1.326 92 F CB -2.023 37.089 39.000 0.187 0.000 1.027 92 F HN 0.073 nan 8.300 nan 0.000 0.497 93 T N 0.608 115.246 114.554 0.141 0.000 2.857 93 T HA -0.064 4.275 4.350 -0.020 0.000 0.266 93 T C 2.255 176.958 174.700 0.006 0.000 1.048 93 T CA 1.082 63.233 62.100 0.085 0.000 1.139 93 T CB -0.345 68.561 68.868 0.064 0.000 0.874 93 T HN 0.172 nan 8.240 nan 0.000 0.455 94 I N 0.801 121.332 120.570 -0.064 0.000 2.163 94 I HA -0.104 4.054 4.170 -0.020 0.000 0.240 94 I C 2.284 178.316 176.117 -0.141 0.000 1.081 94 I CA 1.214 62.410 61.300 -0.174 0.000 1.353 94 I CB -0.398 37.436 38.000 -0.277 0.000 1.054 94 I HN 0.169 nan 8.210 nan 0.000 0.407 95 L N 0.376 121.484 121.223 -0.192 0.000 2.079 95 L HA -0.253 4.075 4.340 -0.020 0.000 0.210 95 L C 1.944 178.814 176.870 -0.001 0.000 1.081 95 L CA 1.165 55.884 54.840 -0.202 0.000 0.752 95 L CB -0.761 40.850 42.059 -0.746 0.000 0.896 95 L HN 0.289 nan 8.230 nan 0.000 0.433 96 D N -0.145 120.272 120.400 0.030 0.000 2.309 96 D HA -0.177 4.451 4.640 -0.020 0.000 0.212 96 D C 2.027 178.318 176.300 -0.016 0.000 0.968 96 D CA 0.894 54.931 54.000 0.061 0.000 0.882 96 D CB -0.076 40.779 40.800 0.090 0.000 0.918 96 D HN 0.472 nan 8.370 nan 0.000 0.503 97 Q N -0.795 118.958 119.800 -0.079 0.000 2.482 97 Q HA -0.043 4.285 4.340 -0.020 0.000 0.209 97 Q C -0.239 175.425 176.000 -0.560 0.000 0.961 97 Q CA 0.399 56.032 55.803 -0.283 0.000 0.945 97 Q CB 0.233 28.760 28.738 -0.351 0.000 1.012 97 Q HN 0.380 nan 8.270 nan 0.000 0.515 98 Y N -0.640 119.621 120.300 -0.065 0.000 2.805 98 Y HA 0.248 4.788 4.550 -0.016 0.000 0.339 98 Y C -1.873 174.000 175.900 -0.045 0.000 1.012 98 Y CA -2.434 55.631 58.100 -0.058 0.000 1.262 98 Y CB 1.194 39.601 38.460 -0.089 0.000 1.100 98 Y HN 0.048 nan 8.280 nan 0.000 0.559 99 P HA -0.087 nan 4.420 nan 0.000 0.222 99 P C 1.199 178.517 177.300 0.030 0.000 1.147 99 P CA 0.968 64.076 63.100 0.014 0.000 0.790 99 P CB 0.501 32.196 31.700 -0.008 0.000 0.780 100 G N -0.535 108.293 108.800 0.046 0.000 2.516 100 G HA2 0.077 4.025 3.960 -0.020 0.000 0.276 100 G HA3 0.077 4.025 3.960 -0.020 0.000 0.276 100 G C -0.394 174.527 174.900 0.035 0.000 1.390 100 G CA -0.652 44.471 45.100 0.037 0.000 1.050 100 G HN 0.099 nan 8.290 nan 0.000 0.519 101 N N 0.019 118.732 118.700 0.022 0.000 2.442 101 N HA 0.355 5.083 4.740 -0.020 0.000 0.265 101 N C -0.137 175.372 175.510 -0.002 0.000 1.138 101 N CA -0.032 53.026 53.050 0.013 0.000 0.956 101 N CB 0.726 39.217 38.487 0.007 0.000 1.067 101 N HN 0.471 nan 8.380 nan 0.000 0.474 102 I N -1.307 119.257 120.570 -0.011 0.000 2.545 102 I HA 0.505 4.663 4.170 -0.020 0.000 0.292 102 I C -0.736 175.341 176.117 -0.066 0.000 1.040 102 I CA -0.882 60.386 61.300 -0.054 0.000 1.068 102 I CB 2.086 40.040 38.000 -0.076 0.000 1.251 102 I HN 0.285 nan 8.210 nan 0.000 0.424 103 E N 6.308 126.452 120.200 -0.094 0.000 2.151 103 E HA 0.520 4.859 4.350 -0.020 0.000 0.275 103 E C -1.222 175.293 176.600 -0.141 0.000 0.936 103 E CA -0.811 55.531 56.400 -0.096 0.000 0.777 103 E CB 2.729 32.384 29.700 -0.075 0.000 1.108 103 E HN 0.555 nan 8.360 nan 0.000 0.401 104 L N 3.217 124.342 121.223 -0.163 0.000 2.264 104 L HA 0.301 4.630 4.340 -0.020 0.000 0.289 104 L C 0.232 176.969 176.870 -0.220 0.000 1.044 104 L CA -0.669 54.046 54.840 -0.207 0.000 0.807 104 L CB 0.475 42.398 42.059 -0.226 0.000 1.192 104 L HN 0.352 nan 8.230 nan 0.000 0.425 105 N N 5.259 123.840 118.700 -0.197 0.000 2.500 105 N HA 0.382 5.111 4.740 -0.020 0.000 0.236 105 N C -0.891 174.493 175.510 -0.210 0.000 1.022 105 N CA -0.279 52.660 53.050 -0.185 0.000 0.935 105 N CB 0.634 39.067 38.487 -0.091 0.000 1.147 105 N HN 0.484 nan 8.380 nan 0.000 0.512 106 I N 3.111 123.509 120.570 -0.287 0.000 2.336 106 I HA 0.200 4.358 4.170 -0.020 0.000 0.292 106 I C -0.331 175.619 176.117 -0.278 0.000 0.991 106 I CA -0.791 60.353 61.300 -0.260 0.000 1.227 106 I CB 0.836 38.641 38.000 -0.325 0.000 1.366 106 I HN 0.338 nan 8.210 nan 0.000 0.466 107 H N 6.491 125.451 119.070 -0.184 0.000 2.504 107 H HA 0.698 5.243 4.556 -0.019 0.000 0.322 107 H C -0.710 174.643 175.328 0.042 0.000 1.055 107 H CA -0.330 55.734 56.048 0.026 0.000 1.231 107 H CB 1.164 31.039 29.762 0.189 0.000 1.417 107 H HN 0.386 nan 8.280 nan 0.000 0.472 108 L N 1.614 122.922 121.223 0.143 0.000 2.327 108 L HA 0.374 4.702 4.340 -0.020 0.000 0.258 108 L C 0.120 177.107 176.870 0.196 0.000 1.024 108 L CA -1.231 53.665 54.840 0.094 0.000 0.825 108 L CB 1.736 43.743 42.059 -0.086 0.000 1.386 108 L HN 0.561 nan 8.230 nan 0.000 0.417 109 N N 1.322 120.127 118.700 0.174 0.000 2.430 109 N HA 0.222 4.950 4.740 -0.020 0.000 0.265 109 N C 0.732 176.336 175.510 0.157 0.000 1.100 109 N CA 0.076 53.251 53.050 0.208 0.000 0.961 109 N CB 1.232 39.860 38.487 0.235 0.000 1.075 109 N HN 0.623 nan 8.380 nan 0.000 0.478 110 I N 3.127 123.789 120.570 0.153 0.000 2.127 110 I HA -0.317 3.842 4.170 -0.020 0.000 0.241 110 I C 2.248 178.382 176.117 0.029 0.000 1.075 110 I CA 1.512 62.877 61.300 0.107 0.000 1.334 110 I CB -0.337 37.757 38.000 0.156 0.000 1.040 110 I HN 0.652 nan 8.210 nan 0.000 0.405 111 A N -0.235 122.563 122.820 -0.036 0.000 1.940 111 A HA -0.225 4.083 4.320 -0.020 0.000 0.219 111 A C 1.867 179.304 177.584 -0.245 0.000 1.176 111 A CA 1.684 53.603 52.037 -0.196 0.000 0.631 111 A CB -0.727 18.079 19.000 -0.324 0.000 0.814 111 A HN 0.515 nan 8.150 nan 0.000 0.446 112 H N -0.500 118.616 119.070 0.077 0.000 2.505 112 H HA 0.136 4.680 4.556 -0.020 0.000 0.286 112 H C 2.084 177.480 175.328 0.115 0.000 1.072 112 H CA 0.675 56.776 56.048 0.087 0.000 1.141 112 H CB 0.018 29.826 29.762 0.076 0.000 1.550 112 H HN 0.706 nan 8.280 nan 0.000 0.547 113 S N 0.207 116.035 115.700 0.213 0.000 2.374 113 S HA -0.156 4.302 4.470 -0.020 0.000 0.227 113 S C 2.167 176.972 174.600 0.341 0.000 1.037 113 S CA 1.356 59.677 58.200 0.201 0.000 1.024 113 S CB -0.900 62.432 63.200 0.219 0.000 0.861 113 S HN 0.118 nan 8.310 nan 0.000 0.456 114 V N 1.887 122.080 119.914 0.466 0.000 2.343 114 V HA -0.154 3.954 4.120 -0.020 0.000 0.247 114 V C 3.049 179.387 176.094 0.407 0.000 1.051 114 V CA 1.951 64.582 62.300 0.551 0.000 1.036 114 V CB -0.779 31.233 31.823 0.316 0.000 0.654 114 V HN 0.485 nan 8.190 nan 0.000 0.451 115 Q N -0.610 119.357 119.800 0.278 0.000 2.096 115 Q HA 0.034 4.362 4.340 -0.020 0.000 0.197 115 Q C 2.293 178.407 176.000 0.189 0.000 0.964 115 Q CA 1.180 57.115 55.803 0.221 0.000 0.838 115 Q CB -0.316 28.527 28.738 0.175 0.000 0.906 115 Q HN 0.539 nan 8.270 nan 0.000 0.444 116 L N 0.242 121.562 121.223 0.162 0.000 2.079 116 L HA -0.125 4.204 4.340 -0.020 0.000 0.210 116 L C 2.304 179.214 176.870 0.067 0.000 1.081 116 L CA 0.917 55.812 54.840 0.091 0.000 0.752 116 L CB -0.249 41.852 42.059 0.070 0.000 0.896 116 L HN 0.160 nan 8.230 nan 0.000 0.433 117 I N -0.858 119.769 120.570 0.095 0.000 3.419 117 I HA -0.155 4.003 4.170 -0.020 0.000 0.286 117 I C 2.607 178.813 176.117 0.150 0.000 1.268 117 I CA 0.286 61.612 61.300 0.044 0.000 1.414 117 I CB -0.066 37.892 38.000 -0.070 0.000 1.074 117 I HN 0.207 nan 8.210 nan 0.000 0.457 118 R N 1.519 122.184 120.500 0.275 0.000 2.112 118 R HA -0.195 4.133 4.340 -0.020 0.000 0.242 118 R C -0.676 175.779 176.300 0.258 0.000 1.137 118 R CA 2.331 58.638 56.100 0.344 0.000 0.944 118 R CB -1.243 29.264 30.300 0.344 0.000 0.857 118 R HN 0.283 nan 8.270 nan 0.000 0.435 119 P HA -0.085 nan 4.420 nan 0.000 0.221 119 P C 0.953 178.468 177.300 0.358 0.000 1.150 119 P CA 1.151 64.438 63.100 0.312 0.000 0.800 119 P CB 0.021 31.799 31.700 0.131 0.000 0.787 120 I N -1.653 119.020 120.570 0.172 0.000 2.252 120 I HA -0.198 3.960 4.170 -0.020 0.000 0.245 120 I C 1.780 177.944 176.117 0.078 0.000 1.102 120 I CA 1.159 62.520 61.300 0.102 0.000 1.385 120 I CB -0.571 37.403 38.000 -0.043 0.000 1.064 120 I HN -0.099 nan 8.210 nan 0.000 0.414 121 L N 0.768 121.993 121.223 0.002 0.000 2.093 121 L HA -0.095 4.233 4.340 -0.020 0.000 0.208 121 L C 2.690 179.458 176.870 -0.171 0.000 1.085 121 L CA 1.880 56.613 54.840 -0.178 0.000 0.755 121 L CB -1.171 40.732 42.059 -0.261 0.000 0.904 121 L HN 0.165 nan 8.230 nan 0.000 0.435 122 A N -1.568 121.316 122.820 0.107 0.000 1.933 122 A HA -0.277 4.031 4.320 -0.020 0.000 0.218 122 A C 2.320 179.965 177.584 0.102 0.000 1.175 122 A CA 1.538 53.707 52.037 0.221 0.000 0.628 122 A CB -0.935 18.239 19.000 0.290 0.000 0.814 122 A HN 0.456 nan 8.150 nan 0.000 0.444 123 Y N 0.301 120.583 120.300 -0.029 0.000 2.200 123 Y HA -0.185 4.352 4.550 -0.021 0.000 0.290 123 Y C 2.564 178.483 175.900 0.032 0.000 1.137 123 Y CA 2.082 60.129 58.100 -0.089 0.000 1.163 123 Y CB -0.269 38.215 38.460 0.040 0.000 0.988 123 Y HN 0.301 nan 8.280 nan 0.000 0.518 124 R N -0.258 120.291 120.500 0.081 0.000 2.091 124 R HA -0.225 4.103 4.340 -0.020 0.000 0.238 124 R C 2.195 178.459 176.300 -0.060 0.000 1.136 124 R CA 2.003 58.091 56.100 -0.021 0.000 0.959 124 R CB -0.935 29.296 30.300 -0.114 0.000 0.856 124 R HN 0.470 nan 8.270 nan 0.000 0.437 125 F N 0.414 120.319 119.950 -0.075 0.000 2.161 125 F HA -0.196 4.321 4.527 -0.017 0.000 0.300 125 F C 2.470 178.143 175.800 -0.212 0.000 1.089 125 F CA 0.868 58.801 58.000 -0.112 0.000 1.282 125 F CB -0.081 38.864 39.000 -0.091 0.000 1.010 125 F HN 0.236 nan 8.300 nan 0.000 0.485 126 A N -2.034 120.690 122.820 -0.160 0.000 2.169 126 A HA -0.032 4.277 4.320 -0.020 0.000 0.212 126 A C 0.531 177.610 177.584 -0.841 0.000 1.153 126 A CA 0.710 52.442 52.037 -0.508 0.000 0.756 126 A CB -0.348 18.243 19.000 -0.682 0.000 0.813 126 A HN 0.416 nan 8.150 nan 0.000 0.471 127 H N -1.133 117.784 119.070 -0.255 0.000 2.779 127 H HA 0.176 4.720 4.556 -0.020 0.000 0.230 127 H C 0.506 175.772 175.328 -0.102 0.000 1.365 127 H CA -0.485 55.435 56.048 -0.214 0.000 1.086 127 H CB 0.327 29.878 29.762 -0.351 0.000 2.038 127 H HN 0.250 nan 8.280 nan 0.000 0.558 128 L N 0.927 122.145 121.223 -0.008 0.000 2.187 128 L HA -0.146 4.182 4.340 -0.020 0.000 0.213 128 L C 1.135 178.021 176.870 0.026 0.000 1.100 128 L CA 1.811 56.664 54.840 0.021 0.000 0.765 128 L CB -0.057 42.023 42.059 0.035 0.000 0.904 128 L HN 0.222 nan 8.230 nan 0.000 0.437 129 D N -1.615 118.800 120.400 0.025 0.000 2.277 129 D HA -0.080 4.548 4.640 -0.020 0.000 0.208 129 D C 2.068 178.386 176.300 0.030 0.000 0.962 129 D CA 0.982 54.996 54.000 0.024 0.000 0.865 129 D CB 0.125 40.936 40.800 0.018 0.000 0.939 129 D HN 0.468 nan 8.370 nan 0.000 0.510 130 R N -0.632 119.894 120.500 0.043 0.000 2.394 130 R HA 0.231 4.560 4.340 -0.020 0.000 0.220 130 R C -0.409 175.914 176.300 0.039 0.000 0.887 130 R CA -0.038 56.085 56.100 0.038 0.000 1.034 130 R CB 0.538 30.863 30.300 0.041 0.000 1.179 130 R HN -0.115 nan 8.270 nan 0.000 0.561 131 V N 2.726 122.673 119.914 0.054 0.000 2.370 131 V HA 0.410 4.519 4.120 -0.020 0.000 0.279 131 V C -0.311 175.795 176.094 0.020 0.000 1.029 131 V CA -0.470 61.863 62.300 0.054 0.000 0.870 131 V CB 1.310 33.207 31.823 0.124 0.000 0.984 131 V HN 0.472 nan 8.190 nan 0.000 0.451 132 S N 5.502 121.197 115.700 -0.009 0.000 2.569 132 S HA 0.696 5.155 4.470 -0.020 0.000 0.280 132 S C -1.006 173.549 174.600 -0.075 0.000 1.111 132 S CA -0.909 57.281 58.200 -0.018 0.000 0.887 132 S CB 2.016 65.217 63.200 0.001 0.000 1.095 132 S HN 0.333 nan 8.310 nan 0.000 0.476 133 I N 2.759 123.269 120.570 -0.100 0.000 2.312 133 I HA 0.250 4.408 4.170 -0.020 0.000 0.291 133 I C 1.544 177.556 176.117 -0.174 0.000 1.031 133 I CA 0.068 61.202 61.300 -0.276 0.000 1.293 133 I CB 0.846 38.416 38.000 -0.716 0.000 1.403 133 I HN 1.006 nan 8.210 nan 0.000 0.484 134 Q N 6.552 126.245 119.800 -0.177 0.000 2.033 134 Q HA -0.053 4.275 4.340 -0.020 0.000 0.196 134 Q C 0.038 175.969 176.000 -0.115 0.000 0.970 134 Q CA 1.153 56.890 55.803 -0.111 0.000 0.828 134 Q CB 0.639 29.314 28.738 -0.106 0.000 0.895 134 Q HN 0.812 nan 8.270 nan 0.000 0.440 135 Q N -1.258 118.420 119.800 -0.203 0.000 2.829 135 Q HA 0.471 4.799 4.340 -0.020 0.000 0.296 135 Q C -1.751 174.057 176.000 -0.321 0.000 0.893 135 Q CA -0.749 54.934 55.803 -0.200 0.000 0.772 135 Q CB 0.740 29.384 28.738 -0.156 0.000 1.489 135 Q HN 0.147 nan 8.270 nan 0.000 0.420 136 L N 1.136 122.167 121.223 -0.321 0.000 2.381 136 L HA 0.638 4.966 4.340 -0.020 0.000 0.268 136 L C -0.921 175.680 176.870 -0.449 0.000 0.997 136 L CA -0.984 53.598 54.840 -0.430 0.000 0.818 136 L CB 2.186 43.956 42.059 -0.483 0.000 1.310 136 L HN 0.634 nan 8.230 nan 0.000 0.416 137 N N 3.159 121.546 118.700 -0.522 0.000 2.448 137 N HA 0.574 5.303 4.740 -0.020 0.000 0.279 137 N C -1.447 173.740 175.510 -0.539 0.000 1.025 137 N CA -0.431 52.304 53.050 -0.525 0.000 0.898 137 N CB 2.516 40.639 38.487 -0.606 0.000 1.303 137 N HN 0.320 nan 8.380 nan 0.000 0.495 138 L N 2.998 123.850 121.223 -0.617 0.000 2.346 138 L HA 0.555 4.883 4.340 -0.020 0.000 0.276 138 L C -0.947 175.674 176.870 -0.414 0.000 1.006 138 L CA -0.647 53.933 54.840 -0.433 0.000 0.817 138 L CB 0.985 42.779 42.059 -0.442 0.000 1.272 138 L HN 0.392 nan 8.230 nan 0.000 0.421 139 Y N -0.267 120.091 120.300 0.096 0.000 2.462 139 Y HA 0.398 4.937 4.550 -0.019 0.000 0.346 139 Y C -0.179 175.844 175.900 0.205 0.000 0.976 139 Y CA -1.308 56.888 58.100 0.161 0.000 1.044 139 Y CB 1.434 39.940 38.460 0.077 0.000 1.230 139 Y HN 0.471 nan 8.280 nan 0.000 0.455 140 D N 2.229 122.885 120.400 0.426 0.000 2.455 140 D HA -0.108 4.520 4.640 -0.020 0.000 0.241 140 D C 0.767 177.220 176.300 0.256 0.000 1.138 140 D CA 0.540 54.745 54.000 0.341 0.000 0.877 140 D CB 1.029 42.073 40.800 0.406 0.000 1.187 140 D HN 0.790 nan 8.370 nan 0.000 0.451 141 D N 1.651 122.156 120.400 0.175 0.000 2.144 141 D HA -0.096 4.533 4.640 -0.020 0.000 0.200 141 D C 0.923 177.297 176.300 0.123 0.000 0.978 141 D CA 1.178 55.266 54.000 0.148 0.000 0.833 141 D CB 0.617 41.473 40.800 0.093 0.000 0.961 141 D HN 0.630 nan 8.370 nan 0.000 0.470 142 G N -0.386 108.469 108.800 0.092 0.000 2.480 142 G HA2 -0.152 3.796 3.960 -0.020 0.000 0.109 142 G HA3 -0.152 3.796 3.960 -0.020 0.000 0.109 142 G C 0.689 175.534 174.900 -0.091 0.000 1.172 142 G CA 0.589 45.695 45.100 0.010 0.000 1.091 142 G HN 0.200 nan 8.290 nan 0.000 0.464 143 S N 0.232 115.779 115.700 -0.255 0.000 2.423 143 S HA -0.114 4.344 4.470 -0.020 0.000 0.231 143 S C 2.462 176.955 174.600 -0.178 0.000 1.014 143 S CA 2.017 60.022 58.200 -0.325 0.000 0.965 143 S CB -0.409 62.608 63.200 -0.305 0.000 0.785 143 S HN 0.885 nan 8.310 nan 0.000 0.495 144 M N 1.454 120.966 119.600 -0.146 0.000 2.089 144 M HA -0.241 4.227 4.480 -0.020 0.000 0.257 144 M C 1.923 178.135 176.300 -0.146 0.000 1.071 144 M CA 2.297 57.518 55.300 -0.132 0.000 1.096 144 M CB -0.347 32.206 32.600 -0.079 0.000 1.330 144 M HN 0.248 nan 8.290 nan 0.000 0.403 145 E N -0.450 119.642 120.200 -0.180 0.000 2.110 145 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 145 E C 1.565 177.881 176.600 -0.473 0.000 0.988 145 E CA 1.998 58.221 56.400 -0.294 0.000 0.804 145 E CB -0.395 29.089 29.700 -0.360 0.000 0.745 145 E HN 0.702 nan 8.360 nan 0.000 0.458 146 Y N -0.774 119.367 120.300 -0.264 0.000 2.263 146 Y HA -0.105 4.433 4.550 -0.021 0.000 0.292 146 Y C 2.243 177.970 175.900 -0.289 0.000 1.130 146 Y CA 0.531 58.341 58.100 -0.484 0.000 1.179 146 Y CB -0.489 37.645 38.460 -0.544 0.000 0.998 146 Y HN -0.102 nan 8.280 nan 0.000 0.532 147 V N 0.261 120.126 119.914 -0.082 0.000 2.343 147 V HA -0.276 3.833 4.120 -0.020 0.000 0.247 147 V C 1.760 177.838 176.094 -0.027 0.000 1.051 147 V CA 2.124 64.395 62.300 -0.049 0.000 1.036 147 V CB -0.475 31.269 31.823 -0.132 0.000 0.654 147 V HN 0.388 nan 8.190 nan 0.000 0.451 148 D N -0.036 120.327 120.400 -0.061 0.000 2.097 148 D HA -0.108 4.520 4.640 -0.020 0.000 0.197 148 D C 2.168 178.473 176.300 0.008 0.000 0.984 148 D CA 1.152 55.135 54.000 -0.028 0.000 0.826 148 D CB -0.229 40.547 40.800 -0.040 0.000 0.973 148 D HN 0.328 nan 8.370 nan 0.000 0.460 149 L N 0.636 121.852 121.223 -0.011 0.000 2.083 149 L HA -0.184 4.144 4.340 -0.020 0.000 0.209 149 L C 2.407 179.434 176.870 0.261 0.000 1.083 149 L CA 0.969 55.860 54.840 0.086 0.000 0.752 149 L CB -0.286 41.757 42.059 -0.026 0.000 0.899 149 L HN -0.037 nan 8.230 nan 0.000 0.433 150 E N 0.904 121.251 120.200 0.244 0.000 2.160 150 E HA -0.237 4.101 4.350 -0.020 0.000 0.195 150 E C 1.901 178.518 176.600 0.029 0.000 0.991 150 E CA 1.450 58.002 56.400 0.254 0.000 0.810 150 E CB 0.002 29.829 29.700 0.212 0.000 0.742 150 E HN 0.317 nan 8.360 nan 0.000 0.466 151 K N -0.006 120.405 120.400 0.020 0.000 2.439 151 K HA -0.026 4.282 4.320 -0.020 0.000 0.197 151 K C 0.958 177.514 176.600 -0.072 0.000 1.041 151 K CA 0.746 57.014 56.287 -0.032 0.000 0.970 151 K CB 0.225 32.722 32.500 -0.006 0.000 0.773 151 K HN 0.083 nan 8.250 nan 0.000 0.479 152 E N 0.832 120.997 120.200 -0.058 0.000 2.463 152 E HA -0.075 4.263 4.350 -0.020 0.000 0.193 152 E C 1.197 177.636 176.600 -0.269 0.000 1.041 152 E CA 0.146 56.512 56.400 -0.057 0.000 0.879 152 E CB 0.377 30.128 29.700 0.086 0.000 0.997 152 E HN 0.372 nan 8.360 nan 0.000 0.478 153 E N 1.537 121.322 120.200 -0.692 0.000 2.169 153 E HA -0.238 4.100 4.350 -0.020 0.000 0.202 153 E C 0.398 176.619 176.600 -0.633 0.000 1.016 153 E CA 1.419 57.002 56.400 -1.361 0.000 0.817 153 E CB 0.044 29.152 29.700 -0.987 0.000 0.736 153 E HN 0.143 nan 8.360 nan 0.000 0.462 154 N N 0.110 118.621 118.700 -0.316 0.000 2.276 154 N HA 0.039 4.767 4.740 -0.020 0.000 0.212 154 N C -0.816 174.642 175.510 -0.087 0.000 1.127 154 N CA 0.066 53.018 53.050 -0.164 0.000 0.834 154 N CB 0.585 38.999 38.487 -0.121 0.000 1.014 154 N HN -0.043 nan 8.380 nan 0.000 0.491 155 K N 0.458 120.817 120.400 -0.067 0.000 2.087 155 K HA 0.125 4.434 4.320 -0.020 0.000 0.255 155 K C -0.427 176.185 176.600 0.020 0.000 0.988 155 K CA -0.469 55.810 56.287 -0.014 0.000 0.915 155 K CB 0.933 33.435 32.500 0.003 0.000 1.043 155 K HN -0.026 nan 8.250 nan 0.000 0.457 156 D N 3.088 123.496 120.400 0.013 0.000 2.483 156 D HA 0.026 4.654 4.640 -0.020 0.000 0.220 156 D C 1.167 177.478 176.300 0.019 0.000 1.173 156 D CA -0.309 53.702 54.000 0.017 0.000 0.964 156 D CB 0.170 40.973 40.800 0.005 0.000 1.046 156 D HN 0.233 nan 8.370 nan 0.000 0.517 157 I N 2.029 122.624 120.570 0.040 0.000 2.194 157 I HA -0.272 3.886 4.170 -0.020 0.000 0.246 157 I C 2.300 178.402 176.117 -0.024 0.000 1.093 157 I CA 0.856 62.169 61.300 0.022 0.000 1.355 157 I CB -1.402 36.621 38.000 0.038 0.000 1.046 157 I HN 0.332 nan 8.210 nan 0.000 0.413 158 S N 0.470 116.160 115.700 -0.018 0.000 2.370 158 S HA -0.164 4.295 4.470 -0.020 0.000 0.226 158 S C 2.187 176.759 174.600 -0.048 0.000 1.033 158 S CA 1.630 59.809 58.200 -0.035 0.000 1.011 158 S CB -0.147 63.047 63.200 -0.010 0.000 0.852 158 S HN 0.515 nan 8.310 nan 0.000 0.457 159 A N 1.322 124.125 122.820 -0.027 0.000 1.929 159 A HA -0.004 4.304 4.320 -0.020 0.000 0.216 159 A C 2.069 179.634 177.584 -0.032 0.000 1.176 159 A CA 1.266 53.288 52.037 -0.025 0.000 0.628 159 A CB -0.524 18.469 19.000 -0.011 0.000 0.816 159 A HN 0.550 nan 8.150 nan 0.000 0.444 160 E N 0.183 120.365 120.200 -0.030 0.000 2.110 160 E HA -0.159 4.179 4.350 -0.020 0.000 0.193 160 E C 1.949 178.513 176.600 -0.059 0.000 0.988 160 E CA 1.050 57.434 56.400 -0.027 0.000 0.804 160 E CB -0.410 29.283 29.700 -0.012 0.000 0.745 160 E HN 0.734 nan 8.360 nan 0.000 0.458 161 I N 1.133 121.632 120.570 -0.119 0.000 2.179 161 I HA -0.288 3.871 4.170 -0.020 0.000 0.242 161 I C 2.359 178.366 176.117 -0.183 0.000 1.088 161 I CA 1.265 62.425 61.300 -0.233 0.000 1.357 161 I CB -0.190 37.551 38.000 -0.431 0.000 1.051 161 I HN 0.043 nan 8.210 nan 0.000 0.409 162 K N 0.164 120.491 120.400 -0.121 0.000 2.057 162 K HA -0.263 4.045 4.320 -0.020 0.000 0.207 162 K C 2.144 178.729 176.600 -0.024 0.000 1.049 162 K CA 1.477 57.727 56.287 -0.061 0.000 0.931 162 K CB -0.236 32.243 32.500 -0.035 0.000 0.714 162 K HN 0.155 nan 8.250 nan 0.000 0.440 163 Q N 1.097 120.888 119.800 -0.015 0.000 2.124 163 Q HA -0.090 4.239 4.340 -0.020 0.000 0.202 163 Q C 1.873 177.903 176.000 0.051 0.000 0.977 163 Q CA 1.807 57.617 55.803 0.012 0.000 0.850 163 Q CB -0.234 28.512 28.738 0.013 0.000 0.901 163 Q HN 0.302 nan 8.270 nan 0.000 0.429 164 A N 0.403 123.252 122.820 0.048 0.000 1.902 164 A HA -0.203 4.105 4.320 -0.020 0.000 0.217 164 A C 1.931 179.591 177.584 0.127 0.000 1.181 164 A CA 1.610 53.717 52.037 0.117 0.000 0.623 164 A CB -0.581 18.418 19.000 -0.002 0.000 0.818 164 A HN 0.559 nan 8.150 nan 0.000 0.443 165 E N -0.407 119.817 120.200 0.040 0.000 2.077 165 E HA -0.222 4.116 4.350 -0.020 0.000 0.193 165 E C 2.091 178.734 176.600 0.073 0.000 0.989 165 E CA 1.374 57.805 56.400 0.051 0.000 0.800 165 E CB -0.153 29.570 29.700 0.038 0.000 0.746 165 E HN 0.683 nan 8.360 nan 0.000 0.452 166 K N 1.101 121.536 120.400 0.059 0.000 2.026 166 K HA -0.207 4.101 4.320 -0.020 0.000 0.208 166 K C 2.076 178.715 176.600 0.065 0.000 1.048 166 K CA 1.447 57.765 56.287 0.051 0.000 0.929 166 K CB 0.064 32.579 32.500 0.024 0.000 0.713 166 K HN 0.086 nan 8.250 nan 0.000 0.439 167 Q N 0.315 120.154 119.800 0.065 0.000 2.230 167 Q HA -0.118 4.211 4.340 -0.020 0.000 0.202 167 Q C 2.053 178.052 176.000 -0.002 0.000 0.963 167 Q CA 0.704 56.487 55.803 -0.034 0.000 0.866 167 Q CB 0.005 28.656 28.738 -0.145 0.000 0.931 167 Q HN 0.252 nan 8.270 nan 0.000 0.452 168 L N 0.173 121.538 121.223 0.237 0.000 2.056 168 L HA -0.122 4.206 4.340 -0.020 0.000 0.207 168 L C 2.310 179.293 176.870 0.187 0.000 1.078 168 L CA 1.879 56.902 54.840 0.306 0.000 0.749 168 L CB -0.849 41.305 42.059 0.158 0.000 0.901 168 L HN 0.038 nan 8.230 nan 0.000 0.433 169 S N -1.337 114.435 115.700 0.121 0.000 2.370 169 S HA -0.338 4.120 4.470 -0.020 0.000 0.226 169 S C 2.219 176.892 174.600 0.121 0.000 1.033 169 S CA 1.668 59.922 58.200 0.090 0.000 1.011 169 S CB -0.584 62.659 63.200 0.071 0.000 0.852 169 S HN 0.799 nan 8.310 nan 0.000 0.457 170 H N -0.691 118.405 119.070 0.045 0.000 2.387 170 H HA -0.095 4.449 4.556 -0.020 0.000 0.299 170 H C 1.859 177.264 175.328 0.128 0.000 1.090 170 H CA 2.148 58.222 56.048 0.044 0.000 1.332 170 H CB -0.557 29.190 29.762 -0.026 0.000 1.386 170 H HN 0.594 nan 8.280 nan 0.000 0.516 171 Y N 0.685 120.971 120.300 -0.023 0.000 2.163 171 Y HA -0.123 4.416 4.550 -0.018 0.000 0.288 171 Y C 2.039 177.999 175.900 0.100 0.000 1.136 171 Y CA 1.522 59.627 58.100 0.008 0.000 1.147 171 Y CB -0.675 37.822 38.460 0.062 0.000 0.987 171 Y HN 0.250 nan 8.280 nan 0.000 0.509 172 L N -0.592 120.650 121.223 0.033 0.000 2.141 172 L HA -0.206 4.122 4.340 -0.020 0.000 0.209 172 L C 2.313 179.247 176.870 0.107 0.000 1.094 172 L CA 1.105 55.910 54.840 -0.057 0.000 0.763 172 L CB -0.492 41.551 42.059 -0.027 0.000 0.908 172 L HN 0.236 nan 8.230 nan 0.000 0.437 173 L N -1.064 120.228 121.223 0.115 0.000 2.307 173 L HA -0.029 4.299 4.340 -0.020 0.000 0.211 173 L C 2.396 179.326 176.870 0.100 0.000 1.099 173 L CA 1.323 56.247 54.840 0.141 0.000 0.816 173 L CB -0.368 41.717 42.059 0.043 0.000 0.952 173 L HN 0.378 nan 8.230 nan 0.000 0.455 174 T N -5.356 109.188 114.554 -0.017 0.000 2.971 174 T HA 0.267 4.606 4.350 -0.020 0.000 0.252 174 T C 1.477 176.188 174.700 0.020 0.000 1.022 174 T CA 0.558 62.572 62.100 -0.142 0.000 0.980 174 T CB 0.962 69.596 68.868 -0.391 0.000 1.044 174 T HN 0.325 nan 8.240 nan 0.000 0.501 175 G N 1.805 110.786 108.800 0.302 0.000 2.179 175 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.260 175 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.260 175 G C -0.059 175.090 174.900 0.415 0.000 0.977 175 G CA 0.106 45.497 45.100 0.485 0.000 0.641 175 G HN 0.615 nan 8.290 nan 0.000 0.533 176 K N 0.311 120.858 120.400 0.245 0.000 2.130 176 K HA 0.676 4.984 4.320 -0.020 0.000 0.268 176 K C 0.280 176.915 176.600 0.058 0.000 0.983 176 K CA -0.747 55.626 56.287 0.143 0.000 0.893 176 K CB 1.627 34.181 32.500 0.089 0.000 1.066 176 K HN 0.291 nan 8.250 nan 0.000 0.450 177 I N 2.638 123.151 120.570 -0.094 0.000 2.321 177 I HA 0.237 4.395 4.170 -0.020 0.000 0.291 177 I C 0.262 176.252 176.117 -0.212 0.000 0.998 177 I CA -0.490 60.625 61.300 -0.309 0.000 1.227 177 I CB 0.834 38.660 38.000 -0.290 0.000 1.368 177 I HN 0.109 nan 8.210 nan 0.000 0.466 178 K N 7.558 127.720 120.400 -0.397 0.000 2.707 178 K HA 0.361 4.669 4.320 -0.020 0.000 0.283 178 K C -2.049 174.300 176.600 -0.418 0.000 1.105 178 K CA -0.393 55.741 56.287 -0.256 0.000 1.018 178 K CB 0.872 33.278 32.500 -0.157 0.000 1.315 178 K HN 0.304 nan 8.250 nan 0.000 0.495 179 F N 2.394 122.325 119.950 -0.031 0.000 2.467 179 F HA 0.296 4.811 4.527 -0.020 0.000 0.336 179 F C 1.345 177.130 175.800 -0.023 0.000 1.123 179 F CA -0.748 57.233 58.000 -0.031 0.000 0.964 179 F CB 1.735 40.710 39.000 -0.042 0.000 1.136 179 F HN 0.351 nan 8.300 nan 0.000 0.447 180 D N 0.562 121.056 120.400 0.157 0.000 2.219 180 D HA -0.120 4.508 4.640 -0.020 0.000 0.205 180 D C 0.457 176.809 176.300 0.087 0.000 0.970 180 D CA 1.347 55.398 54.000 0.084 0.000 0.851 180 D CB 0.167 40.996 40.800 0.048 0.000 0.943 180 D HN 0.228 nan 8.370 nan 0.000 0.488 181 N N -0.299 118.469 118.700 0.115 0.000 2.716 181 N HA 0.142 4.870 4.740 -0.020 0.000 0.253 181 N C -2.259 173.262 175.510 0.018 0.000 1.170 181 N CA -1.642 51.443 53.050 0.058 0.000 0.807 181 N CB 1.798 40.306 38.487 0.036 0.000 1.183 181 N HN -0.263 nan 8.380 nan 0.000 0.524 182 P HA -0.078 nan 4.420 nan 0.000 0.217 182 P C 1.080 178.306 177.300 -0.122 0.000 1.148 182 P CA 1.356 64.412 63.100 -0.072 0.000 0.828 182 P CB 0.500 32.203 31.700 0.006 0.000 0.783 183 T N -0.415 114.117 114.554 -0.038 0.000 2.701 183 T HA -0.083 4.255 4.350 -0.020 0.000 0.263 183 T C 1.684 176.435 174.700 0.085 0.000 1.040 183 T CA 0.983 63.092 62.100 0.015 0.000 1.147 183 T CB -0.672 68.224 68.868 0.046 0.000 0.865 183 T HN -0.041 nan 8.240 nan 0.000 0.426 184 I N 1.836 122.446 120.570 0.066 0.000 2.394 184 I HA -0.054 4.104 4.170 -0.020 0.000 0.251 184 I C 2.859 178.993 176.117 0.030 0.000 1.136 184 I CA 0.693 62.064 61.300 0.118 0.000 1.425 184 I CB -1.635 36.382 38.000 0.029 0.000 1.079 184 I HN 0.172 nan 8.210 nan 0.000 0.425 185 A N 0.972 123.674 122.820 -0.197 0.000 2.024 185 A HA -0.209 4.099 4.320 -0.020 0.000 0.220 185 A C 2.356 179.654 177.584 -0.478 0.000 1.164 185 A CA 1.219 52.959 52.037 -0.496 0.000 0.643 185 A CB -0.626 17.633 19.000 -1.236 0.000 0.806 185 A HN 0.376 nan 8.150 nan 0.000 0.451 186 R N -2.030 118.281 120.500 -0.314 0.000 2.241 186 R HA -0.113 4.216 4.340 -0.020 0.000 0.224 186 R C 0.449 176.591 176.300 -0.263 0.000 1.101 186 R CA 1.316 57.244 56.100 -0.287 0.000 0.995 186 R CB -0.274 29.759 30.300 -0.445 0.000 0.870 186 R HN 0.727 nan 8.270 nan 0.000 0.463 187 Y N -1.090 119.260 120.300 0.082 0.000 2.584 187 Y HA 0.126 4.663 4.550 -0.021 0.000 0.254 187 Y C 1.212 177.248 175.900 0.228 0.000 1.177 187 Y CA -0.484 57.704 58.100 0.147 0.000 1.216 187 Y CB 0.943 39.406 38.460 0.006 0.000 1.172 187 Y HN -0.124 nan 8.280 nan 0.000 0.529 188 V N -5.348 114.666 119.914 0.167 0.000 3.271 188 V HA 0.122 4.230 4.120 -0.020 0.000 0.327 188 V C 0.946 177.151 176.094 0.185 0.000 1.389 188 V CA -0.585 61.850 62.300 0.225 0.000 1.156 188 V CB -0.889 30.947 31.823 0.023 0.000 1.103 188 V HN 0.376 nan 8.190 nan 0.000 0.453 189 W N 1.972 123.472 121.300 0.333 0.000 2.364 189 W HA -0.163 4.485 4.660 -0.021 0.000 0.281 189 W C 2.723 179.360 176.519 0.197 0.000 1.219 189 W CA 1.730 59.230 57.345 0.259 0.000 1.220 189 W CB -0.121 29.477 29.460 0.231 0.000 1.127 189 W HN 0.497 nan 8.180 nan 0.000 0.556 190 Q N 0.485 120.536 119.800 0.418 0.000 2.297 190 Q HA -0.206 4.122 4.340 -0.020 0.000 0.208 190 Q C 1.831 177.909 176.000 0.130 0.000 0.981 190 Q CA 1.815 57.752 55.803 0.223 0.000 0.876 190 Q CB -0.961 27.843 28.738 0.109 0.000 0.921 190 Q HN 0.286 nan 8.270 nan 0.000 0.446 191 S N -0.793 115.003 115.700 0.160 0.000 2.603 191 S HA 0.213 4.672 4.470 -0.020 0.000 0.229 191 S C 1.457 176.042 174.600 -0.025 0.000 0.972 191 S CA 0.434 58.689 58.200 0.092 0.000 0.935 191 S CB 0.395 63.676 63.200 0.135 0.000 0.769 191 S HN 0.533 nan 8.310 nan 0.000 0.536 192 A N -0.633 122.127 122.820 -0.100 0.000 2.150 192 A HA 0.672 4.981 4.320 -0.020 0.000 0.191 192 A C 0.008 177.168 177.584 -0.707 0.000 1.591 192 A CA -0.179 51.579 52.037 -0.465 0.000 1.142 192 A CB 0.576 19.164 19.000 -0.686 0.000 1.326 192 A HN 0.404 nan 8.150 nan 0.000 0.470 193 F N -0.909 119.114 119.950 0.122 0.000 2.643 193 F HA 0.586 5.097 4.527 -0.027 0.000 0.314 193 F C -2.916 172.895 175.800 0.017 0.000 1.096 193 F CA -2.853 55.176 58.000 0.048 0.000 0.953 193 F CB 0.955 39.965 39.000 0.017 0.000 1.345 193 F HN -0.261 nan 8.300 nan 0.000 0.468 194 P HA 0.351 nan 4.420 nan 0.000 0.276 194 P C -1.217 176.094 177.300 0.018 0.000 1.235 194 P CA -0.197 62.940 63.100 0.061 0.000 0.772 194 P CB 0.871 32.582 31.700 0.019 0.000 0.871 195 V N 0.293 120.196 119.914 -0.018 0.000 3.114 195 V HA 0.832 4.940 4.120 -0.020 0.000 0.308 195 V C -1.022 174.967 176.094 -0.175 0.000 1.168 195 V CA -1.286 60.940 62.300 -0.123 0.000 1.015 195 V CB 2.564 34.333 31.823 -0.090 0.000 1.050 195 V HN 0.290 nan 8.190 nan 0.000 0.433 196 K N 1.693 121.897 120.400 -0.328 0.000 2.601 196 K HA 0.602 4.910 4.320 -0.020 0.000 0.249 196 K C -2.136 174.133 176.600 -0.552 0.000 0.966 196 K CA -0.363 55.711 56.287 -0.355 0.000 0.827 196 K CB 1.542 33.853 32.500 -0.314 0.000 1.178 196 K HN 0.773 nan 8.250 nan 0.000 0.437 197 Y N 2.436 122.436 120.300 -0.499 0.000 2.323 197 Y HA 0.338 4.877 4.550 -0.019 0.000 0.331 197 Y C -0.246 175.111 175.900 -0.905 0.000 1.092 197 Y CA -0.240 57.482 58.100 -0.631 0.000 1.150 197 Y CB 1.399 39.399 38.460 -0.767 0.000 1.200 197 Y HN 0.559 nan 8.280 nan 0.000 0.472 198 H N 3.167 121.969 119.070 -0.448 0.000 2.685 198 H HA 0.348 4.891 4.556 -0.022 0.000 0.307 198 H C -1.323 174.007 175.328 0.002 0.000 1.017 198 H CA -0.761 55.134 56.048 -0.255 0.000 1.237 198 H CB 0.228 29.867 29.762 -0.205 0.000 1.409 198 H HN 0.367 nan 8.280 nan 0.000 0.488 199 F N 2.108 122.215 119.950 0.261 0.000 2.399 199 F HA 0.107 4.626 4.527 -0.013 0.000 0.334 199 F C 1.245 177.253 175.800 0.347 0.000 1.097 199 F CA -1.235 56.975 58.000 0.350 0.000 1.076 199 F CB 1.023 40.238 39.000 0.358 0.000 1.162 199 F HN 0.430 nan 8.300 nan 0.000 0.495 200 L N 1.508 123.105 121.223 0.624 0.000 2.201 200 L HA 0.044 4.372 4.340 -0.020 0.000 0.212 200 L C 0.730 177.823 176.870 0.371 0.000 1.105 200 L CA 1.537 56.637 54.840 0.433 0.000 0.775 200 L CB -0.317 41.914 42.059 0.286 0.000 0.913 200 L HN 0.470 nan 8.230 nan 0.000 0.440 201 S N -1.960 113.960 115.700 0.367 0.000 2.721 201 S HA 0.297 4.755 4.470 -0.020 0.000 0.264 201 S C 0.885 175.771 174.600 0.476 0.000 1.161 201 S CA -0.002 58.360 58.200 0.270 0.000 1.113 201 S CB 0.591 63.744 63.200 -0.078 0.000 1.079 201 S HN 0.472 nan 8.310 nan 0.000 0.479 202 T N 0.908 115.741 114.554 0.465 0.000 3.023 202 T HA 0.001 4.339 4.350 -0.020 0.000 0.266 202 T C 1.054 175.992 174.700 0.397 0.000 1.093 202 T CA 0.776 63.177 62.100 0.502 0.000 1.129 202 T CB -0.231 68.915 68.868 0.463 0.000 0.899 202 T HN 0.479 nan 8.240 nan 0.000 0.491 203 D N 0.505 121.079 120.400 0.291 0.000 2.144 203 D HA -0.062 4.566 4.640 -0.020 0.000 0.199 203 D C 1.551 177.939 176.300 0.148 0.000 0.984 203 D CA 0.859 54.974 54.000 0.191 0.000 0.834 203 D CB -0.408 40.477 40.800 0.141 0.000 0.955 203 D HN 0.475 nan 8.370 nan 0.000 0.465 204 Y N 0.376 120.698 120.300 0.036 0.000 2.165 204 Y HA -0.246 4.292 4.550 -0.021 0.000 0.286 204 Y C 1.895 177.654 175.900 -0.233 0.000 1.155 204 Y CA 1.455 59.492 58.100 -0.104 0.000 1.164 204 Y CB -0.475 37.905 38.460 -0.134 0.000 0.978 204 Y HN -0.129 nan 8.280 nan 0.000 0.513 205 F N 0.227 120.157 119.950 -0.032 0.000 2.365 205 F HA -0.095 4.423 4.527 -0.014 0.000 0.300 205 F C 2.098 177.786 175.800 -0.187 0.000 1.090 205 F CA 1.506 59.381 58.000 -0.207 0.000 1.408 205 F CB -0.136 38.701 39.000 -0.271 0.000 1.060 205 F HN 0.145 nan 8.300 nan 0.000 0.534 206 E N -0.441 119.787 120.200 0.047 0.000 2.251 206 E HA -0.023 4.315 4.350 -0.020 0.000 0.194 206 E C 1.804 178.365 176.600 -0.065 0.000 0.964 206 E CA 0.311 56.724 56.400 0.021 0.000 0.868 206 E CB 0.084 29.836 29.700 0.086 0.000 0.828 206 E HN 0.342 nan 8.360 nan 0.000 0.481 207 K N 0.714 121.042 120.400 -0.120 0.000 2.262 207 K HA 0.170 4.478 4.320 -0.020 0.000 0.200 207 K C 0.651 177.110 176.600 -0.236 0.000 1.049 207 K CA 0.192 56.396 56.287 -0.139 0.000 0.979 207 K CB 0.578 33.020 32.500 -0.096 0.000 0.773 207 K HN -0.092 nan 8.250 nan 0.000 0.474 208 A N 2.210 124.757 122.820 -0.455 0.000 2.539 208 A HA 0.072 4.380 4.320 -0.020 0.000 0.306 208 A C 0.571 177.884 177.584 -0.452 0.000 1.392 208 A CA -0.212 51.487 52.037 -0.564 0.000 1.060 208 A CB -0.002 18.298 19.000 -1.165 0.000 1.134 208 A HN 0.201 nan 8.150 nan 0.000 0.542 209 E N 1.742 121.830 120.200 -0.187 0.000 2.110 209 E HA -0.231 4.107 4.350 -0.020 0.000 0.193 209 E C 1.203 177.743 176.600 -0.100 0.000 0.988 209 E CA 1.705 58.039 56.400 -0.110 0.000 0.804 209 E CB -0.282 29.406 29.700 -0.020 0.000 0.745 209 E HN 1.033 nan 8.360 nan 0.000 0.458 210 F N -0.147 119.742 119.950 -0.102 0.000 2.408 210 F HA -0.049 4.467 4.527 -0.018 0.000 0.300 210 F C 1.678 177.427 175.800 -0.086 0.000 1.090 210 F CA 0.702 58.653 58.000 -0.081 0.000 1.427 210 F CB -0.294 38.659 39.000 -0.078 0.000 1.070 210 F HN -0.123 nan 8.300 nan 0.000 0.549 211 L N 0.492 121.204 121.223 -0.851 0.000 2.592 211 L HA 0.068 4.397 4.340 -0.020 0.000 0.227 211 L C 2.428 179.138 176.870 -0.267 0.000 1.127 211 L CA 0.228 54.691 54.840 -0.628 0.000 0.884 211 L CB -0.558 40.976 42.059 -0.874 0.000 1.065 211 L HN 0.340 nan 8.230 nan 0.000 0.457 212 Q N 1.298 120.989 119.800 -0.182 0.000 2.112 212 Q HA -0.218 4.111 4.340 -0.020 0.000 0.206 212 Q C -0.637 175.352 176.000 -0.018 0.000 0.987 212 Q CA 1.985 57.745 55.803 -0.072 0.000 0.858 212 Q CB -0.496 28.216 28.738 -0.043 0.000 0.905 212 Q HN 0.311 nan 8.270 nan 0.000 0.420 213 P HA -0.158 nan 4.420 nan 0.000 0.217 213 P C 1.193 178.523 177.300 0.051 0.000 1.150 213 P CA 0.889 64.000 63.100 0.018 0.000 0.832 213 P CB -0.079 31.621 31.700 0.001 0.000 0.787 214 L N 0.271 121.499 121.223 0.009 0.000 2.056 214 L HA -0.085 4.243 4.340 -0.020 0.000 0.207 214 L C 2.245 179.179 176.870 0.107 0.000 1.078 214 L CA 1.950 56.818 54.840 0.047 0.000 0.749 214 L CB -1.125 40.901 42.059 -0.056 0.000 0.901 214 L HN -0.212 nan 8.230 nan 0.000 0.433 215 K N -0.389 120.055 120.400 0.074 0.000 2.063 215 K HA -0.216 4.092 4.320 -0.020 0.000 0.208 215 K C 1.864 178.558 176.600 0.156 0.000 1.048 215 K CA 1.977 58.328 56.287 0.106 0.000 0.928 215 K CB -0.130 32.436 32.500 0.110 0.000 0.713 215 K HN 0.530 nan 8.250 nan 0.000 0.442 216 E N -0.596 119.677 120.200 0.122 0.000 2.072 216 E HA -0.222 4.117 4.350 -0.020 0.000 0.191 216 E C 1.933 178.610 176.600 0.128 0.000 0.985 216 E CA 1.215 57.681 56.400 0.109 0.000 0.801 216 E CB -0.285 29.465 29.700 0.084 0.000 0.750 216 E HN 0.395 nan 8.360 nan 0.000 0.452 217 Y N 1.737 122.059 120.300 0.036 0.000 2.181 217 Y HA -0.182 4.359 4.550 -0.014 0.000 0.288 217 Y C 1.895 177.830 175.900 0.058 0.000 1.146 217 Y CA 1.349 59.472 58.100 0.038 0.000 1.164 217 Y CB -0.197 38.279 38.460 0.027 0.000 0.982 217 Y HN -0.071 nan 8.280 nan 0.000 0.515 218 L N 0.023 121.267 121.223 0.035 0.000 2.362 218 L HA -0.091 4.237 4.340 -0.020 0.000 0.219 218 L C 2.155 179.028 176.870 0.005 0.000 1.134 218 L CA 0.555 55.393 54.840 -0.003 0.000 0.807 218 L CB -1.208 40.940 42.059 0.149 0.000 0.927 218 L HN 0.510 nan 8.230 nan 0.000 0.447 219 A N 0.748 123.573 122.820 0.008 0.000 5.264 219 A HA -0.344 3.964 4.320 -0.020 0.000 0.342 219 A C 1.252 178.756 177.584 -0.133 0.000 1.706 219 A CA 2.050 54.059 52.037 -0.047 0.000 0.706 219 A CB -1.065 17.882 19.000 -0.088 0.000 1.455 219 A HN 0.426 nan 8.150 nan 0.000 0.402 220 E N 1.198 121.303 120.200 -0.159 0.000 2.437 220 E HA 0.158 4.496 4.350 -0.020 0.000 0.195 220 E C 0.206 176.676 176.600 -0.217 0.000 1.029 220 E CA 0.042 56.301 56.400 -0.235 0.000 0.948 220 E CB -0.262 29.339 29.700 -0.166 0.000 1.082 220 E HN 0.531 nan 8.360 nan 0.000 0.456 221 N N 0.801 119.421 118.700 -0.133 0.000 2.314 221 N HA 0.015 4.743 4.740 -0.020 0.000 0.200 221 N C -0.197 175.315 175.510 0.004 0.000 1.135 221 N CA 0.121 53.150 53.050 -0.034 0.000 0.835 221 N CB 0.208 38.749 38.487 0.090 0.000 0.989 221 N HN 0.289 nan 8.380 nan 0.000 0.478 222 Y N -0.388 119.798 120.300 -0.190 0.000 2.615 222 Y HA 0.570 5.110 4.550 -0.016 0.000 0.341 222 Y C -0.870 174.844 175.900 -0.309 0.000 1.089 222 Y CA -1.336 56.548 58.100 -0.360 0.000 1.049 222 Y CB 0.869 39.020 38.460 -0.515 0.000 1.296 222 Y HN -0.035 nan 8.280 nan 0.000 0.470 223 Q N 1.119 120.829 119.800 -0.150 0.000 2.534 223 Q HA 0.421 4.749 4.340 -0.020 0.000 0.290 223 Q C -1.895 174.131 176.000 0.043 0.000 0.991 223 Q CA -1.322 54.433 55.803 -0.081 0.000 0.783 223 Q CB 2.591 31.213 28.738 -0.193 0.000 1.470 223 Q HN 0.801 nan 8.270 nan 0.000 0.406 224 K N 1.115 121.589 120.400 0.124 0.000 2.126 224 K HA 0.364 4.672 4.320 -0.020 0.000 0.257 224 K C -0.379 176.260 176.600 0.066 0.000 1.007 224 K CA -0.521 55.874 56.287 0.179 0.000 0.928 224 K CB 0.865 33.487 32.500 0.205 0.000 1.013 224 K HN 0.698 nan 8.250 nan 0.000 0.473 225 M N 2.878 122.492 119.600 0.023 0.000 2.269 225 M HA -0.056 4.412 4.480 -0.020 0.000 0.350 225 M C -0.189 175.836 176.300 -0.458 0.000 1.429 225 M CA 0.295 55.447 55.300 -0.248 0.000 1.063 225 M CB 0.193 32.488 32.600 -0.508 0.000 1.841 225 M HN 0.502 nan 8.290 nan 0.000 0.455 226 D N 2.924 123.124 120.400 -0.333 0.000 2.393 226 D HA 0.108 4.736 4.640 -0.020 0.000 0.232 226 D C -0.158 176.007 176.300 -0.226 0.000 1.192 226 D CA 0.063 53.941 54.000 -0.204 0.000 0.882 226 D CB 0.299 41.060 40.800 -0.065 0.000 1.038 226 D HN 0.492 nan 8.370 nan 0.000 0.499 227 W N 1.729 123.074 121.300 0.074 0.000 3.180 227 W HA 0.024 4.676 4.660 -0.013 0.000 0.254 227 W C 1.998 178.535 176.519 0.031 0.000 1.318 227 W CA 0.264 57.637 57.345 0.047 0.000 1.608 227 W CB 0.345 29.837 29.460 0.053 0.000 1.124 227 W HN 0.428 nan 8.180 nan 0.000 0.694 228 T N -3.741 110.933 114.554 0.199 0.000 3.086 228 T HA 0.327 4.665 4.350 -0.020 0.000 0.250 228 T C 1.772 176.519 174.700 0.079 0.000 1.074 228 T CA 0.487 62.668 62.100 0.134 0.000 0.988 228 T CB 0.066 68.991 68.868 0.096 0.000 0.988 228 T HN 0.015 nan 8.240 nan 0.000 0.530 229 A N 1.180 124.031 122.820 0.051 0.000 1.908 229 A HA -0.066 4.242 4.320 -0.020 0.000 0.218 229 A C 1.987 179.549 177.584 -0.037 0.000 1.181 229 A CA 1.580 53.608 52.037 -0.014 0.000 0.627 229 A CB -1.296 17.671 19.000 -0.055 0.000 0.818 229 A HN 0.636 nan 8.150 nan 0.000 0.445 230 Y N 0.450 120.660 120.300 -0.149 0.000 2.165 230 Y HA -0.260 4.278 4.550 -0.020 0.000 0.286 230 Y C 2.461 178.302 175.900 -0.097 0.000 1.155 230 Y CA 2.316 60.299 58.100 -0.195 0.000 1.164 230 Y CB -0.133 38.209 38.460 -0.196 0.000 0.978 230 Y HN 0.322 nan 8.280 nan 0.000 0.513 231 Q N -0.208 119.605 119.800 0.021 0.000 2.291 231 Q HA -0.164 4.164 4.340 -0.020 0.000 0.205 231 Q C 1.755 177.688 176.000 -0.111 0.000 0.970 231 Q CA 1.133 56.910 55.803 -0.042 0.000 0.876 231 Q CB -0.159 28.610 28.738 0.052 0.000 0.935 231 Q HN 0.615 nan 8.270 nan 0.000 0.455 232 Q N -0.193 119.545 119.800 -0.103 0.000 2.424 232 Q HA 0.156 4.485 4.340 -0.020 0.000 0.204 232 Q C 0.809 176.728 176.000 -0.136 0.000 0.933 232 Q CA 0.056 55.801 55.803 -0.096 0.000 0.929 232 Q CB 0.266 28.967 28.738 -0.063 0.000 1.037 232 Q HN 0.361 nan 8.270 nan 0.000 0.511 233 L N 1.527 122.623 121.223 -0.211 0.000 2.472 233 L HA 0.079 4.407 4.340 -0.020 0.000 0.260 233 L C 1.061 177.813 176.870 -0.196 0.000 1.209 233 L CA -0.188 54.521 54.840 -0.218 0.000 0.817 233 L CB 0.259 42.139 42.059 -0.299 0.000 1.106 233 L HN 0.071 nan 8.230 nan 0.000 0.479 234 T N -1.991 112.472 114.554 -0.152 0.000 2.828 234 T HA 0.178 4.516 4.350 -0.020 0.000 0.290 234 T C -1.916 172.711 174.700 -0.122 0.000 1.019 234 T CA -1.556 60.473 62.100 -0.118 0.000 1.031 234 T CB 1.084 69.896 68.868 -0.094 0.000 1.001 234 T HN 0.350 nan 8.240 nan 0.000 0.531 235 P HA -0.064 nan 4.420 nan 0.000 0.218 235 P C 1.420 178.701 177.300 -0.031 0.000 1.148 235 P CA 0.987 64.050 63.100 -0.061 0.000 0.822 235 P CB 0.115 31.794 31.700 -0.035 0.000 0.784 236 E N -0.523 119.658 120.200 -0.031 0.000 2.072 236 E HA -0.193 4.146 4.350 -0.020 0.000 0.190 236 E C 2.019 178.631 176.600 0.019 0.000 0.982 236 E CA 0.865 57.263 56.400 -0.004 0.000 0.803 236 E CB -0.147 29.535 29.700 -0.029 0.000 0.755 236 E HN 0.295 nan 8.360 nan 0.000 0.453 237 Q N -0.080 119.697 119.800 -0.037 0.000 2.167 237 Q HA -0.164 4.164 4.340 -0.020 0.000 0.202 237 Q C 2.164 178.214 176.000 0.084 0.000 0.970 237 Q CA 1.092 56.883 55.803 -0.020 0.000 0.855 237 Q CB 0.052 28.723 28.738 -0.112 0.000 0.911 237 Q HN 0.359 nan 8.270 nan 0.000 0.438 238 Q N 0.049 119.834 119.800 -0.026 0.000 2.119 238 Q HA -0.107 4.221 4.340 -0.020 0.000 0.201 238 Q C 2.035 178.199 176.000 0.273 0.000 0.972 238 Q CA 1.239 57.034 55.803 -0.014 0.000 0.847 238 Q CB -0.120 28.411 28.738 -0.345 0.000 0.903 238 Q HN 0.345 nan 8.270 nan 0.000 0.433 239 A N 0.297 123.231 122.820 0.190 0.000 1.968 239 A HA -0.132 4.176 4.320 -0.020 0.000 0.217 239 A C 1.797 179.508 177.584 0.211 0.000 1.169 239 A CA 0.622 52.775 52.037 0.193 0.000 0.638 239 A CB -0.564 18.515 19.000 0.132 0.000 0.812 239 A HN 0.409 nan 8.150 nan 0.000 0.446 240 F N -0.921 119.072 119.950 0.072 0.000 2.102 240 F HA -0.166 4.350 4.527 -0.019 0.000 0.298 240 F C 2.107 177.948 175.800 0.068 0.000 1.105 240 F CA 1.949 59.974 58.000 0.041 0.000 1.239 240 F CB -0.433 38.562 39.000 -0.008 0.000 0.991 240 F HN 0.371 nan 8.300 nan 0.000 0.474 241 Y N 0.794 121.209 120.300 0.192 0.000 2.114 241 Y HA -0.210 4.329 4.550 -0.019 0.000 0.284 241 Y C 2.109 178.033 175.900 0.039 0.000 1.143 241 Y CA 1.947 60.108 58.100 0.102 0.000 1.135 241 Y CB -0.687 37.900 38.460 0.213 0.000 0.980 241 Y HN 0.062 nan 8.280 nan 0.000 0.499 242 L N -0.832 120.476 121.223 0.141 0.000 2.079 242 L HA -0.279 4.049 4.340 -0.020 0.000 0.210 242 L C 2.241 179.077 176.870 -0.058 0.000 1.081 242 L CA 1.915 56.783 54.840 0.047 0.000 0.752 242 L CB -1.033 41.163 42.059 0.230 0.000 0.896 242 L HN 0.253 nan 8.230 nan 0.000 0.433 243 T N 0.157 114.660 114.554 -0.085 0.000 2.821 243 T HA -0.111 4.228 4.350 -0.020 0.000 0.267 243 T C 2.002 176.571 174.700 -0.218 0.000 1.046 243 T CA 1.018 63.036 62.100 -0.136 0.000 1.139 243 T CB -0.151 68.619 68.868 -0.163 0.000 0.871 243 T HN 0.204 nan 8.240 nan 0.000 0.454 244 L N 1.355 122.374 121.223 -0.340 0.000 2.056 244 L HA -0.038 4.290 4.340 -0.020 0.000 0.207 244 L C 2.556 179.223 176.870 -0.338 0.000 1.078 244 L CA 1.021 55.635 54.840 -0.378 0.000 0.749 244 L CB -0.594 41.194 42.059 -0.450 0.000 0.901 244 L HN 0.260 nan 8.230 nan 0.000 0.433 245 V N -3.242 116.430 119.914 -0.403 0.000 3.623 245 V HA 0.378 4.487 4.120 -0.020 0.000 0.271 245 V C 1.300 177.394 176.094 0.001 0.000 1.248 245 V CA 0.444 62.607 62.300 -0.229 0.000 1.156 245 V CB -0.481 31.083 31.823 -0.432 0.000 0.870 245 V HN 0.542 nan 8.190 nan 0.000 0.453 246 G N 0.165 108.948 108.800 -0.027 0.000 2.147 246 G HA2 -0.325 3.623 3.960 -0.020 0.000 0.244 246 G HA3 -0.325 3.623 3.960 -0.020 0.000 0.244 246 G C -0.189 174.737 174.900 0.043 0.000 1.005 246 G CA 0.307 45.411 45.100 0.008 0.000 0.713 246 G HN 0.710 nan 8.290 nan 0.000 0.515 247 F N 3.769 123.654 119.950 -0.109 0.000 2.567 247 F HA 0.316 4.832 4.527 -0.019 0.000 0.352 247 F C 1.116 176.877 175.800 -0.065 0.000 1.229 247 F CA -1.238 56.704 58.000 -0.095 0.000 1.228 247 F CB -0.436 38.493 39.000 -0.118 0.000 1.568 247 F HN 0.401 nan 8.300 nan 0.000 0.634 248 N N 2.120 120.656 118.700 -0.274 0.000 2.381 248 N HA -0.022 4.707 4.740 -0.020 0.000 0.254 248 N C 0.279 175.587 175.510 -0.336 0.000 1.264 248 N CA -0.493 52.420 53.050 -0.228 0.000 0.942 248 N CB 0.718 39.112 38.487 -0.154 0.000 1.190 248 N HN 0.357 nan 8.380 nan 0.000 0.495 249 D N 0.076 120.362 120.400 -0.189 0.000 2.144 249 D HA -0.191 4.437 4.640 -0.020 0.000 0.199 249 D C 1.446 177.643 176.300 -0.172 0.000 0.984 249 D CA 1.224 55.128 54.000 -0.159 0.000 0.834 249 D CB -0.110 40.644 40.800 -0.077 0.000 0.955 249 D HN 0.722 nan 8.370 nan 0.000 0.465 250 E N 0.732 120.839 120.200 -0.155 0.000 2.058 250 E HA -0.150 4.188 4.350 -0.020 0.000 0.194 250 E C 2.143 178.651 176.600 -0.153 0.000 0.997 250 E CA 0.876 57.204 56.400 -0.120 0.000 0.801 250 E CB 0.218 29.863 29.700 -0.092 0.000 0.746 250 E HN 0.004 nan 8.360 nan 0.000 0.450 251 V N 1.340 121.097 119.914 -0.261 0.000 2.307 251 V HA -0.240 3.868 4.120 -0.020 0.000 0.245 251 V C 2.516 178.394 176.094 -0.360 0.000 1.045 251 V CA 2.073 64.190 62.300 -0.305 0.000 1.024 251 V CB -0.571 30.977 31.823 -0.458 0.000 0.651 251 V HN 0.274 nan 8.190 nan 0.000 0.449 252 K N -0.063 119.994 120.400 -0.571 0.000 2.044 252 K HA -0.271 4.037 4.320 -0.020 0.000 0.210 252 K C 2.253 178.799 176.600 -0.091 0.000 1.049 252 K CA 2.005 58.096 56.287 -0.328 0.000 0.927 252 K CB -0.156 32.198 32.500 -0.244 0.000 0.713 252 K HN 0.535 nan 8.250 nan 0.000 0.443 253 Q N -0.091 119.657 119.800 -0.086 0.000 2.167 253 Q HA -0.111 4.218 4.340 -0.020 0.000 0.202 253 Q C 2.130 178.139 176.000 0.015 0.000 0.970 253 Q CA 1.599 57.388 55.803 -0.023 0.000 0.855 253 Q CB 0.028 28.751 28.738 -0.026 0.000 0.911 253 Q HN 0.453 nan 8.270 nan 0.000 0.438 254 S N 0.349 116.062 115.700 0.021 0.000 2.423 254 S HA -0.069 4.389 4.470 -0.020 0.000 0.231 254 S C 1.734 176.450 174.600 0.193 0.000 1.014 254 S CA 0.732 59.003 58.200 0.117 0.000 0.965 254 S CB -0.172 63.117 63.200 0.148 0.000 0.785 254 S HN 0.308 nan 8.310 nan 0.000 0.495 255 L N 0.506 121.772 121.223 0.070 0.000 2.567 255 L HA 0.293 4.621 4.340 -0.020 0.000 0.225 255 L C 1.909 178.786 176.870 0.011 0.000 1.119 255 L CA 0.439 55.270 54.840 -0.016 0.000 0.871 255 L CB -0.148 41.871 42.059 -0.068 0.000 1.036 255 L HN 0.333 nan 8.230 nan 0.000 0.459 256 E N -0.434 119.789 120.200 0.039 0.000 2.474 256 E HA 0.075 4.413 4.350 -0.020 0.000 0.195 256 E C 0.355 176.984 176.600 0.049 0.000 1.039 256 E CA -0.246 56.176 56.400 0.037 0.000 0.881 256 E CB 0.636 30.355 29.700 0.033 0.000 0.970 256 E HN 0.131 nan 8.360 nan 0.000 0.486 257 V N 2.330 122.289 119.914 0.076 0.000 2.999 257 V HA -0.085 4.023 4.120 -0.020 0.000 0.307 257 V C 0.649 176.789 176.094 0.076 0.000 1.084 257 V CA 0.262 62.611 62.300 0.083 0.000 1.155 257 V CB 0.895 32.791 31.823 0.122 0.000 0.975 257 V HN 0.212 nan 8.190 nan 0.000 0.490 258 Q N 4.676 124.514 119.800 0.063 0.000 2.456 258 Q HA 0.460 4.788 4.340 -0.020 0.000 0.234 258 Q C -0.426 175.612 176.000 0.064 0.000 1.061 258 Q CA 0.112 55.948 55.803 0.055 0.000 0.896 258 Q CB 0.949 29.711 28.738 0.040 0.000 1.233 258 Q HN 0.803 nan 8.270 nan 0.000 0.506 259 Q N 0.565 120.413 119.800 0.080 0.000 2.837 259 Q HA 0.398 4.726 4.340 -0.020 0.000 0.239 259 Q C -1.686 174.384 176.000 0.117 0.000 1.001 259 Q CA -0.387 55.469 55.803 0.087 0.000 0.960 259 Q CB 0.852 29.649 28.738 0.097 0.000 1.923 259 Q HN 0.607 nan 8.270 nan 0.000 0.471 260 A N 3.275 126.150 122.820 0.091 0.000 2.565 260 A HA 0.321 4.630 4.320 -0.020 0.000 0.237 260 A C -0.656 177.118 177.584 0.317 0.000 1.053 260 A CA 0.551 52.670 52.037 0.137 0.000 0.755 260 A CB 0.241 19.174 19.000 -0.113 0.000 0.980 260 A HN 0.554 nan 8.150 nan 0.000 0.506 261 K N 0.458 121.096 120.400 0.397 0.000 2.328 261 K HA 0.623 4.931 4.320 -0.020 0.000 0.246 261 K C -1.478 175.328 176.600 0.344 0.000 0.955 261 K CA -0.378 56.151 56.287 0.403 0.000 0.817 261 K CB 2.305 34.922 32.500 0.195 0.000 1.208 261 K HN 0.593 nan 8.250 nan 0.000 0.432 262 F N 3.007 123.046 119.950 0.148 0.000 2.539 262 F HA 0.505 5.021 4.527 -0.019 0.000 0.318 262 F C -1.345 174.518 175.800 0.104 0.000 1.135 262 F CA -0.816 57.148 58.000 -0.059 0.000 0.915 262 F CB 0.900 39.738 39.000 -0.269 0.000 1.176 262 F HN 0.347 nan 8.300 nan 0.000 0.440 263 I N 7.131 127.254 120.570 -0.746 0.000 2.362 263 I HA 0.241 4.399 4.170 -0.020 0.000 0.289 263 I C -1.092 174.530 176.117 -0.824 0.000 0.994 263 I CA -0.844 60.173 61.300 -0.472 0.000 1.158 263 I CB 1.347 39.226 38.000 -0.203 0.000 1.315 263 I HN 0.524 nan 8.210 nan 0.000 0.451 264 F N 6.836 126.482 119.950 -0.506 0.000 2.411 264 F HA 0.367 4.883 4.527 -0.019 0.000 0.350 264 F C 0.565 176.387 175.800 0.036 0.000 1.114 264 F CA -0.523 57.336 58.000 -0.234 0.000 1.135 264 F CB 0.975 40.096 39.000 0.202 0.000 1.120 264 F HN 0.449 nan 8.300 nan 0.000 0.495 265 T N 3.189 117.386 114.554 -0.595 0.000 2.795 265 T HA 0.739 5.077 4.350 -0.020 0.000 0.282 265 T C 0.275 174.697 174.700 -0.463 0.000 0.980 265 T CA -0.489 61.358 62.100 -0.423 0.000 1.012 265 T CB 1.170 69.832 68.868 -0.343 0.000 0.936 265 T HN 0.839 nan 8.240 nan 0.000 0.457 266 G N 0.854 109.570 108.800 -0.139 0.000 2.522 266 G HA2 0.605 4.553 3.960 -0.020 0.000 0.304 266 G HA3 0.605 4.553 3.960 -0.020 0.000 0.304 266 G C -0.505 174.497 174.900 0.171 0.000 1.210 266 G CA -0.593 44.589 45.100 0.136 0.000 0.960 266 G HN 0.942 nan 8.290 nan 0.000 0.497 267 T N -2.366 112.352 114.554 0.274 0.000 2.693 267 T HA 0.733 5.072 4.350 -0.020 0.000 0.278 267 T C -0.459 174.360 174.700 0.198 0.000 0.994 267 T CA -0.176 62.076 62.100 0.253 0.000 1.033 267 T CB 1.808 70.782 68.868 0.177 0.000 1.342 267 T HN 0.784 nan 8.240 nan 0.000 0.538 268 T N -0.441 114.100 114.554 -0.020 0.000 2.754 268 T HA 0.705 5.044 4.350 -0.020 0.000 0.296 268 T C -1.222 173.424 174.700 -0.091 0.000 1.205 268 T CA -0.215 61.837 62.100 -0.080 0.000 1.009 268 T CB 1.621 70.266 68.868 -0.372 0.000 1.368 268 T HN 0.840 nan 8.240 nan 0.000 0.509 269 T N -0.944 113.469 114.554 -0.234 0.000 2.754 269 T HA 0.737 5.076 4.350 -0.020 0.000 0.296 269 T C -0.644 173.932 174.700 -0.207 0.000 1.205 269 T CA 0.331 62.221 62.100 -0.350 0.000 1.009 269 T CB 1.144 69.442 68.868 -0.951 0.000 1.368 269 T HN 0.970 nan 8.240 nan 0.000 0.509 270 A N 0.494 123.219 122.820 -0.158 0.000 2.710 270 A HA 0.417 4.725 4.320 -0.020 0.000 0.212 270 A C 0.323 177.869 177.584 -0.063 0.000 1.358 270 A CA -0.067 51.920 52.037 -0.083 0.000 1.048 270 A CB -0.118 18.858 19.000 -0.040 0.000 1.345 270 A HN 0.743 nan 8.150 nan 0.000 0.583 271 E N 0.120 120.270 120.200 -0.082 0.000 2.366 271 E HA 0.379 4.717 4.350 -0.020 0.000 0.266 271 E C 1.250 177.833 176.600 -0.028 0.000 1.051 271 E CA 0.354 56.734 56.400 -0.034 0.000 0.884 271 E CB 0.462 30.162 29.700 -0.001 0.000 1.006 271 E HN 0.758 nan 8.360 nan 0.000 0.417 272 G N 3.880 112.679 108.800 -0.001 0.000 2.360 272 G HA2 -0.446 3.502 3.960 -0.020 0.000 0.302 272 G HA3 -0.446 3.502 3.960 -0.020 0.000 0.302 272 G C 0.467 175.366 174.900 -0.001 0.000 0.985 272 G CA 1.342 46.444 45.100 0.004 0.000 0.767 272 G HN 1.090 nan 8.290 nan 0.000 0.513 273 N N -1.786 116.905 118.700 -0.015 0.000 1.147 273 N HA -0.328 4.400 4.740 -0.020 0.000 0.110 273 N C 1.771 177.278 175.510 -0.005 0.000 0.748 273 N CA 1.686 54.727 53.050 -0.015 0.000 0.836 273 N CB -1.233 37.251 38.487 -0.005 0.000 1.055 273 N HN 0.315 nan 8.380 nan 0.000 0.639 274 T N 0.576 115.132 114.554 0.003 0.000 2.442 274 T HA -0.312 4.026 4.350 -0.020 0.000 0.237 274 T C 1.066 175.779 174.700 0.022 0.000 1.361 274 T CA 2.595 64.702 62.100 0.011 0.000 1.127 274 T CB -1.007 67.868 68.868 0.012 0.000 0.845 274 T HN 0.481 nan 8.240 nan 0.000 0.433 275 D N 0.280 120.695 120.400 0.026 0.000 2.133 275 D HA -0.092 4.536 4.640 -0.020 0.000 0.192 275 D C 2.184 178.535 176.300 0.085 0.000 1.001 275 D CA 1.165 55.190 54.000 0.041 0.000 0.844 275 D CB -0.521 40.294 40.800 0.024 0.000 0.944 275 D HN 0.256 nan 8.370 nan 0.000 0.447 276 V N 0.403 120.365 119.914 0.080 0.000 2.453 276 V HA -0.149 3.960 4.120 -0.020 0.000 0.247 276 V C 2.363 178.553 176.094 0.162 0.000 1.048 276 V CA 1.308 63.701 62.300 0.156 0.000 1.049 276 V CB -0.365 31.503 31.823 0.074 0.000 0.672 276 V HN 0.175 nan 8.190 nan 0.000 0.457 277 R N 0.028 120.552 120.500 0.039 0.000 2.096 277 R HA -0.170 4.159 4.340 -0.020 0.000 0.235 277 R C 2.249 178.586 176.300 0.063 0.000 1.127 277 R CA 1.567 57.678 56.100 0.018 0.000 0.968 277 R CB -0.207 30.089 30.300 -0.007 0.000 0.861 277 R HN 0.627 nan 8.270 nan 0.000 0.440 278 E N -0.714 119.512 120.200 0.043 0.000 2.152 278 E HA -0.180 4.159 4.350 -0.020 0.000 0.192 278 E C 1.624 178.201 176.600 -0.038 0.000 0.983 278 E CA 0.716 57.090 56.400 -0.044 0.000 0.818 278 E CB -0.106 29.576 29.700 -0.029 0.000 0.758 278 E HN 0.275 nan 8.360 nan 0.000 0.467 279 Y N 0.185 120.478 120.300 -0.010 0.000 2.145 279 Y HA -0.292 4.246 4.550 -0.020 0.000 0.286 279 Y C 1.764 177.624 175.900 -0.067 0.000 1.145 279 Y CA 1.494 59.579 58.100 -0.024 0.000 1.148 279 Y CB -0.399 38.109 38.460 0.080 0.000 0.981 279 Y HN 0.030 nan 8.280 nan 0.000 0.507 280 Y N -0.039 120.180 120.300 -0.135 0.000 2.128 280 Y HA -0.255 4.283 4.550 -0.020 0.000 0.284 280 Y C 2.745 178.482 175.900 -0.272 0.000 1.154 280 Y CA 1.536 59.551 58.100 -0.141 0.000 1.149 280 Y CB -1.251 37.339 38.460 0.217 0.000 0.976 280 Y HN 0.243 nan 8.280 nan 0.000 0.505 281 A N -0.205 122.570 122.820 -0.076 0.000 1.883 281 A HA -0.294 4.015 4.320 -0.020 0.000 0.217 281 A C 2.120 179.481 177.584 -0.370 0.000 1.186 281 A CA 2.094 54.001 52.037 -0.217 0.000 0.624 281 A CB -0.795 17.913 19.000 -0.486 0.000 0.822 281 A HN 0.583 nan 8.150 nan 0.000 0.444 282 Q N -1.018 118.460 119.800 -0.538 0.000 2.079 282 Q HA -0.177 4.151 4.340 -0.020 0.000 0.200 282 Q C 2.308 178.082 176.000 -0.378 0.000 0.974 282 Q CA 1.435 57.025 55.803 -0.356 0.000 0.840 282 Q CB -0.182 28.365 28.738 -0.319 0.000 0.898 282 Q HN 0.588 nan 8.270 nan 0.000 0.430 283 Q N 0.461 119.793 119.800 -0.780 0.000 2.167 283 Q HA -0.178 4.150 4.340 -0.020 0.000 0.202 283 Q C 1.874 177.506 176.000 -0.613 0.000 0.970 283 Q CA 1.264 56.451 55.803 -1.027 0.000 0.855 283 Q CB -0.121 27.263 28.738 -2.258 0.000 0.911 283 Q HN 0.480 nan 8.270 nan 0.000 0.438 284 Q N 0.091 119.653 119.800 -0.397 0.000 2.119 284 Q HA -0.127 4.201 4.340 -0.020 0.000 0.201 284 Q C 2.020 178.150 176.000 0.218 0.000 0.972 284 Q CA 0.694 56.626 55.803 0.215 0.000 0.847 284 Q CB 0.020 29.003 28.738 0.409 0.000 0.903 284 Q HN 0.252 nan 8.270 nan 0.000 0.433 285 L N 1.191 122.474 121.223 0.099 0.000 2.056 285 L HA -0.167 4.162 4.340 -0.020 0.000 0.207 285 L C 1.945 178.803 176.870 -0.019 0.000 1.078 285 L CA 1.932 56.797 54.840 0.042 0.000 0.749 285 L CB -0.827 41.310 42.059 0.131 0.000 0.901 285 L HN 0.324 nan 8.230 nan 0.000 0.433 286 N N -0.539 118.153 118.700 -0.013 0.000 2.166 286 N HA -0.220 4.508 4.740 -0.020 0.000 0.186 286 N C 2.052 177.627 175.510 0.109 0.000 1.019 286 N CA 1.385 54.438 53.050 0.003 0.000 0.856 286 N CB -0.087 38.388 38.487 -0.021 0.000 0.993 286 N HN 0.496 nan 8.380 nan 0.000 0.426 287 L N 0.928 122.249 121.223 0.164 0.000 2.017 287 L HA -0.176 4.153 4.340 -0.020 0.000 0.208 287 L C 2.537 179.539 176.870 0.220 0.000 1.073 287 L CA 0.978 55.992 54.840 0.291 0.000 0.745 287 L CB -0.400 41.985 42.059 0.544 0.000 0.894 287 L HN 0.264 nan 8.230 nan 0.000 0.432 288 L N 0.645 121.801 121.223 -0.112 0.000 2.013 288 L HA -0.275 4.054 4.340 -0.020 0.000 0.212 288 L C 2.201 179.009 176.870 -0.104 0.000 1.073 288 L CA 1.908 56.429 54.840 -0.532 0.000 0.753 288 L CB -0.998 40.546 42.059 -0.858 0.000 0.890 288 L HN 0.297 nan 8.230 nan 0.000 0.432 289 N N -0.906 117.736 118.700 -0.097 0.000 2.205 289 N HA -0.210 4.519 4.740 -0.020 0.000 0.186 289 N C 1.841 177.295 175.510 -0.094 0.000 1.015 289 N CA 1.395 54.384 53.050 -0.103 0.000 0.862 289 N CB -0.530 37.859 38.487 -0.162 0.000 0.986 289 N HN 0.569 nan 8.380 nan 0.000 0.429 290 H N -1.135 117.905 119.070 -0.051 0.000 2.491 290 H HA -0.008 4.536 4.556 -0.020 0.000 0.290 290 H C 1.269 176.544 175.328 -0.088 0.000 1.050 290 H CA 0.715 56.700 56.048 -0.104 0.000 1.309 290 H CB 0.055 29.701 29.762 -0.194 0.000 1.392 290 H HN 0.214 nan 8.280 nan 0.000 0.554 291 F N 0.082 120.090 119.950 0.096 0.000 2.262 291 F HA -0.079 4.436 4.527 -0.019 0.000 0.292 291 F C 2.750 178.528 175.800 -0.036 0.000 1.081 291 F CA 1.482 59.476 58.000 -0.009 0.000 1.355 291 F CB -0.271 38.697 39.000 -0.053 0.000 1.069 291 F HN 0.097 nan 8.300 nan 0.000 0.506 292 T N -2.947 111.725 114.554 0.197 0.000 3.057 292 T HA 0.074 4.412 4.350 -0.020 0.000 0.254 292 T C 0.747 175.586 174.700 0.232 0.000 1.094 292 T CA 0.102 62.308 62.100 0.175 0.000 1.088 292 T CB -0.067 68.852 68.868 0.084 0.000 0.934 292 T HN -0.140 nan 8.240 nan 0.000 0.497 293 Q N 0.760 120.621 119.800 0.100 0.000 2.274 293 Q HA 0.650 4.978 4.340 -0.020 0.000 0.256 293 Q C 1.329 177.097 176.000 -0.388 0.000 0.927 293 Q CA 0.085 55.831 55.803 -0.095 0.000 0.939 293 Q CB 1.473 30.120 28.738 -0.152 0.000 1.201 293 Q HN 0.341 nan 8.270 nan 0.000 0.426 294 A N 3.496 125.843 122.820 -0.788 0.000 1.971 294 A HA -0.234 4.075 4.320 -0.020 0.000 0.222 294 A C 1.379 178.495 177.584 -0.779 0.000 1.182 294 A CA 2.126 53.293 52.037 -1.450 0.000 0.649 294 A CB -0.232 18.300 19.000 -0.779 0.000 0.818 294 A HN 0.752 nan 8.150 nan 0.000 0.458 295 E N 0.569 120.526 120.200 -0.404 0.000 2.437 295 E HA 0.192 4.530 4.350 -0.020 0.000 0.189 295 E C 0.688 177.198 176.600 -0.151 0.000 1.054 295 E CA 0.362 56.627 56.400 -0.226 0.000 0.874 295 E CB -0.698 28.898 29.700 -0.172 0.000 1.011 295 E HN 0.386 nan 8.360 nan 0.000 0.474 296 G N 0.992 109.713 108.800 -0.131 0.000 2.476 296 G HA2 0.085 4.033 3.960 -0.020 0.000 0.269 296 G HA3 0.085 4.033 3.960 -0.020 0.000 0.269 296 G C -0.019 174.961 174.900 0.135 0.000 1.195 296 G CA -0.460 44.632 45.100 -0.013 0.000 0.843 296 G HN -0.101 nan 8.290 nan 0.000 0.545 297 D N 0.201 120.770 120.400 0.281 0.000 2.310 297 D HA -0.062 4.566 4.640 -0.020 0.000 0.212 297 D C 1.797 178.070 176.300 -0.044 0.000 0.965 297 D CA 0.920 54.959 54.000 0.065 0.000 0.879 297 D CB 0.163 40.919 40.800 -0.074 0.000 0.921 297 D HN 0.269 nan 8.370 nan 0.000 0.510 298 L N -0.391 120.799 121.223 -0.056 0.000 3.168 298 L HA 0.238 4.566 4.340 -0.020 0.000 0.277 298 L C 0.063 177.003 176.870 0.117 0.000 1.245 298 L CA -0.751 54.009 54.840 -0.134 0.000 1.035 298 L CB 0.100 41.791 42.059 -0.615 0.000 1.399 298 L HN -0.157 nan 8.230 nan 0.000 0.580 299 F N 3.023 122.979 119.950 0.009 0.000 2.548 299 F HA -0.124 4.391 4.527 -0.019 0.000 0.403 299 F C 1.436 177.274 175.800 0.064 0.000 1.004 299 F CA 0.048 58.067 58.000 0.032 0.000 1.177 299 F CB 0.521 39.536 39.000 0.025 0.000 0.974 299 F HN 0.157 nan 8.300 nan 0.000 0.541 300 I N 3.076 123.362 120.570 -0.474 0.000 3.030 300 I HA 0.456 4.614 4.170 -0.020 0.000 0.270 300 I C 0.950 176.731 176.117 -0.560 0.000 1.211 300 I CA 0.622 61.637 61.300 -0.474 0.000 1.479 300 I CB -0.637 36.979 38.000 -0.640 0.000 1.105 300 I HN 0.777 nan 8.210 nan 0.000 0.447 301 G N 1.449 109.446 108.800 -1.338 0.000 2.406 301 G HA2 -0.140 3.808 3.960 -0.020 0.000 0.680 301 G HA3 -0.140 3.808 3.960 -0.020 0.000 0.680 301 G C -0.927 173.777 174.900 -0.326 0.000 1.338 301 G CA -0.124 44.502 45.100 -0.791 0.000 0.941 301 G HN 0.231 nan 8.290 nan 0.000 0.633 302 D N -0.467 119.996 120.400 0.106 0.000 2.348 302 D HA 0.088 4.716 4.640 -0.020 0.000 0.211 302 D C 1.911 178.281 176.300 0.117 0.000 0.998 302 D CA 0.990 55.111 54.000 0.201 0.000 0.873 302 D CB 0.025 40.985 40.800 0.268 0.000 0.925 302 D HN 0.614 nan 8.370 nan 0.000 0.524 303 H N -0.914 118.120 119.070 -0.060 0.000 2.547 303 H HA 0.012 4.556 4.556 -0.020 0.000 0.266 303 H C -0.361 174.872 175.328 -0.157 0.000 0.988 303 H CA 0.018 55.985 56.048 -0.135 0.000 1.147 303 H CB -0.870 28.755 29.762 -0.229 0.000 1.365 303 H HN 0.195 nan 8.280 nan 0.000 0.589 304 Y N 1.857 122.007 120.300 -0.251 0.000 2.308 304 Y HA 0.219 4.758 4.550 -0.020 0.000 0.329 304 Y C 0.836 176.755 175.900 0.032 0.000 1.111 304 Y CA -0.720 57.308 58.100 -0.120 0.000 1.179 304 Y CB 1.420 39.782 38.460 -0.164 0.000 1.201 304 Y HN -0.031 nan 8.280 nan 0.000 0.483 305 K N 4.242 124.820 120.400 0.296 0.000 2.227 305 K HA 0.336 4.644 4.320 -0.020 0.000 0.280 305 K C -1.126 175.640 176.600 0.277 0.000 1.041 305 K CA -0.558 55.853 56.287 0.207 0.000 0.905 305 K CB 0.439 33.056 32.500 0.194 0.000 1.068 305 K HN 0.523 nan 8.250 nan 0.000 0.470 306 I N 5.209 125.868 120.570 0.150 0.000 2.365 306 I HA 0.215 4.373 4.170 -0.020 0.000 0.291 306 I C -0.342 175.809 176.117 0.056 0.000 1.004 306 I CA -0.421 61.020 61.300 0.236 0.000 1.311 306 I CB 0.153 38.283 38.000 0.216 0.000 1.401 306 I HN 0.593 nan 8.210 nan 0.000 0.491 307 Y N 5.223 125.630 120.300 0.178 0.000 2.524 307 Y HA 0.511 5.050 4.550 -0.019 0.000 0.344 307 Y C -0.455 175.597 175.900 0.254 0.000 1.012 307 Y CA -0.871 57.321 58.100 0.153 0.000 1.068 307 Y CB 2.469 40.968 38.460 0.063 0.000 1.249 307 Y HN 0.417 nan 8.280 nan 0.000 0.468 308 F N 2.980 123.076 119.950 0.242 0.000 2.477 308 F HA 0.553 5.068 4.527 -0.019 0.000 0.335 308 F C -0.997 174.901 175.800 0.164 0.000 1.130 308 F CA -1.594 56.543 58.000 0.229 0.000 0.948 308 F CB 1.302 40.435 39.000 0.222 0.000 1.154 308 F HN 0.298 nan 8.300 nan 0.000 0.439 309 K N 4.994 125.176 120.400 -0.363 0.000 2.478 309 K HA 0.558 4.866 4.320 -0.020 0.000 0.236 309 K C -0.119 176.015 176.600 -0.777 0.000 1.021 309 K CA -0.327 55.697 56.287 -0.438 0.000 1.010 309 K CB 0.667 33.083 32.500 -0.140 0.000 1.331 309 K HN 0.771 nan 8.250 nan 0.000 0.470 310 G N 1.942 110.020 108.800 -1.204 0.000 2.569 310 G HA2 0.036 3.985 3.960 -0.020 0.000 0.249 310 G HA3 0.036 3.985 3.960 -0.020 0.000 0.249 310 G C -0.735 174.020 174.900 -0.240 0.000 1.216 310 G CA -0.400 44.213 45.100 -0.811 0.000 0.845 310 G HN 0.716 nan 8.290 nan 0.000 0.568 311 H N 1.759 120.776 119.070 -0.088 0.000 2.848 311 H HA 0.082 4.627 4.556 -0.020 0.000 0.341 311 H C -1.387 173.920 175.328 -0.035 0.000 1.060 311 H CA -1.360 54.668 56.048 -0.034 0.000 1.444 311 H CB 1.657 31.445 29.762 0.043 0.000 1.446 311 H HN 0.080 nan 8.280 nan 0.000 0.583 312 P HA -0.145 nan 4.420 nan 0.000 0.217 312 P C 0.833 178.198 177.300 0.108 0.000 1.148 312 P CA 1.542 64.598 63.100 -0.073 0.000 0.834 312 P CB 0.310 31.889 31.700 -0.202 0.000 0.783 313 R N -1.557 119.181 120.500 0.397 0.000 2.507 313 R HA 0.256 4.584 4.340 -0.020 0.000 0.298 313 R C 1.936 178.318 176.300 0.137 0.000 0.999 313 R CA 0.390 56.609 56.100 0.199 0.000 1.082 313 R CB -0.384 29.999 30.300 0.138 0.000 1.246 313 R HN 0.201 nan 8.270 nan 0.000 0.553 314 G N 1.073 109.993 108.800 0.200 0.000 2.432 314 G HA2 -0.137 3.811 3.960 -0.020 0.000 0.219 314 G HA3 -0.137 3.811 3.960 -0.020 0.000 0.219 314 G C 1.075 176.060 174.900 0.140 0.000 1.135 314 G CA 0.833 46.036 45.100 0.173 0.000 0.767 314 G HN 0.476 nan 8.290 nan 0.000 0.550 315 G N 1.380 110.253 108.800 0.120 0.000 2.660 315 G HA2 -0.448 3.500 3.960 -0.020 0.000 0.321 315 G HA3 -0.448 3.500 3.960 -0.020 0.000 0.321 315 G C 1.353 176.328 174.900 0.126 0.000 1.246 315 G CA 1.294 46.453 45.100 0.099 0.000 1.000 315 G HN 0.705 nan 8.290 nan 0.000 0.550 316 E N 1.080 121.344 120.200 0.106 0.000 2.209 316 E HA -0.129 4.209 4.350 -0.020 0.000 0.196 316 E C 2.698 179.399 176.600 0.168 0.000 0.993 316 E CA 1.816 58.289 56.400 0.121 0.000 0.819 316 E CB -0.261 29.491 29.700 0.087 0.000 0.745 316 E HN 0.740 nan 8.360 nan 0.000 0.477 317 I N 1.593 122.267 120.570 0.174 0.000 2.252 317 I HA -0.245 3.913 4.170 -0.020 0.000 0.245 317 I C 2.019 178.327 176.117 0.318 0.000 1.102 317 I CA 1.156 62.591 61.300 0.226 0.000 1.385 317 I CB -0.439 37.707 38.000 0.243 0.000 1.064 317 I HN 0.043 nan 8.210 nan 0.000 0.414 318 N N 0.976 119.881 118.700 0.341 0.000 2.142 318 N HA -0.159 4.570 4.740 -0.020 0.000 0.186 318 N C 1.403 177.117 175.510 0.340 0.000 1.023 318 N CA 1.331 54.671 53.050 0.484 0.000 0.852 318 N CB -0.490 38.250 38.487 0.421 0.000 0.998 318 N HN 0.333 nan 8.380 nan 0.000 0.424 319 D N 0.056 120.602 120.400 0.242 0.000 2.123 319 D HA -0.178 4.450 4.640 -0.020 0.000 0.196 319 D C 1.797 178.184 176.300 0.145 0.000 0.992 319 D CA 0.729 54.831 54.000 0.170 0.000 0.833 319 D CB -0.550 40.333 40.800 0.139 0.000 0.954 319 D HN 0.294 nan 8.370 nan 0.000 0.455 320 Y N 1.455 121.786 120.300 0.052 0.000 2.151 320 Y HA -0.231 4.307 4.550 -0.020 0.000 0.284 320 Y C 2.189 178.062 175.900 -0.044 0.000 1.166 320 Y CA 1.150 59.257 58.100 0.011 0.000 1.163 320 Y CB -0.145 38.329 38.460 0.023 0.000 0.974 320 Y HN -0.112 nan 8.280 nan 0.000 0.511 321 I N -0.146 120.425 120.570 0.001 0.000 2.142 321 I HA -0.318 3.841 4.170 -0.020 0.000 0.240 321 I C 2.447 178.417 176.117 -0.245 0.000 1.078 321 I CA 1.455 62.607 61.300 -0.248 0.000 1.343 321 I CB -1.525 36.052 38.000 -0.705 0.000 1.046 321 I HN 0.304 nan 8.210 nan 0.000 0.405 322 L N 0.567 121.711 121.223 -0.131 0.000 2.042 322 L HA -0.233 4.096 4.340 -0.020 0.000 0.210 322 L C 2.151 178.972 176.870 -0.082 0.000 1.076 322 L CA 1.316 56.123 54.840 -0.055 0.000 0.749 322 L CB -0.788 41.304 42.059 0.055 0.000 0.893 322 L HN 0.323 nan 8.230 nan 0.000 0.432 323 N N -0.035 118.604 118.700 -0.102 0.000 2.396 323 N HA -0.104 4.624 4.740 -0.020 0.000 0.180 323 N C 1.169 176.563 175.510 -0.193 0.000 1.028 323 N CA 0.872 53.847 53.050 -0.124 0.000 0.893 323 N CB -0.141 38.279 38.487 -0.112 0.000 0.967 323 N HN 0.434 nan 8.380 nan 0.000 0.440 324 N N -0.383 118.148 118.700 -0.280 0.000 2.171 324 N HA 0.176 4.904 4.740 -0.020 0.000 0.212 324 N C -0.197 175.182 175.510 -0.218 0.000 1.184 324 N CA -0.022 52.847 53.050 -0.301 0.000 0.888 324 N CB 1.440 39.613 38.487 -0.524 0.000 1.038 324 N HN 0.059 nan 8.380 nan 0.000 0.517 325 A N 1.264 123.973 122.820 -0.184 0.000 2.313 325 A HA 0.687 4.996 4.320 -0.020 0.000 0.323 325 A C -0.185 177.338 177.584 -0.101 0.000 1.133 325 A CA -0.494 51.456 52.037 -0.146 0.000 0.847 325 A CB 1.402 20.301 19.000 -0.168 0.000 1.308 325 A HN 0.138 nan 8.150 nan 0.000 0.475 326 K N 0.060 120.414 120.400 -0.077 0.000 2.443 326 K HA 0.498 4.807 4.320 -0.020 0.000 0.251 326 K C -0.882 175.696 176.600 -0.036 0.000 0.972 326 K CA -0.945 55.310 56.287 -0.053 0.000 0.833 326 K CB 1.088 33.558 32.500 -0.049 0.000 1.317 326 K HN 0.513 nan 8.250 nan 0.000 0.441 327 N N 0.332 119.014 118.700 -0.031 0.000 2.725 327 N HA -0.213 4.515 4.740 -0.020 0.000 0.251 327 N C -1.041 174.451 175.510 -0.030 0.000 1.031 327 N CA 0.989 54.023 53.050 -0.027 0.000 0.720 327 N CB -1.073 37.407 38.487 -0.012 0.000 0.930 327 N HN 0.730 nan 8.380 nan 0.000 0.543 328 I N -0.060 120.490 120.570 -0.032 0.000 2.498 328 I HA 0.223 4.381 4.170 -0.020 0.000 0.290 328 I C -0.334 175.760 176.117 -0.038 0.000 1.032 328 I CA -0.405 60.884 61.300 -0.019 0.000 1.073 328 I CB 1.668 39.685 38.000 0.029 0.000 1.251 328 I HN -0.084 nan 8.210 nan 0.000 0.426 329 T N 6.429 120.905 114.554 -0.129 0.000 2.733 329 T HA 0.202 4.541 4.350 -0.020 0.000 0.294 329 T C -0.071 174.671 174.700 0.070 0.000 0.956 329 T CA -0.351 61.668 62.100 -0.134 0.000 0.987 329 T CB 0.230 68.826 68.868 -0.454 0.000 0.920 329 T HN 0.545 nan 8.240 nan 0.000 0.470 330 N N 3.722 122.494 118.700 0.121 0.000 2.520 330 N HA 0.226 4.955 4.740 -0.020 0.000 0.273 330 N C -0.781 174.807 175.510 0.130 0.000 1.155 330 N CA -0.264 52.897 53.050 0.185 0.000 0.967 330 N CB 0.563 39.157 38.487 0.178 0.000 1.092 330 N HN 0.520 nan 8.380 nan 0.000 0.457 331 I N 4.805 125.432 120.570 0.095 0.000 2.354 331 I HA 0.264 4.422 4.170 -0.020 0.000 0.286 331 I C -2.116 173.984 176.117 -0.028 0.000 1.007 331 I CA -2.192 59.131 61.300 0.038 0.000 1.167 331 I CB 1.708 39.722 38.000 0.023 0.000 1.320 331 I HN 0.361 nan 8.210 nan 0.000 0.458 332 P HA -0.182 nan 4.420 nan 0.000 0.257 332 P C 0.676 177.936 177.300 -0.067 0.000 1.144 332 P CA 0.405 63.485 63.100 -0.033 0.000 0.761 332 P CB 0.660 32.342 31.700 -0.031 0.000 0.734 333 A N 4.784 127.555 122.820 -0.082 0.000 1.986 333 A HA -0.264 4.045 4.320 -0.020 0.000 0.220 333 A C 1.724 179.240 177.584 -0.114 0.000 1.171 333 A CA 2.221 54.188 52.037 -0.118 0.000 0.640 333 A CB -1.319 17.638 19.000 -0.072 0.000 0.811 333 A HN 0.746 nan 8.150 nan 0.000 0.451 334 N N -0.619 118.023 118.700 -0.097 0.000 2.512 334 N HA 0.071 4.799 4.740 -0.020 0.000 0.183 334 N C 0.301 175.757 175.510 -0.090 0.000 1.073 334 N CA 0.436 53.406 53.050 -0.133 0.000 0.911 334 N CB -0.426 37.980 38.487 -0.135 0.000 0.964 334 N HN 0.506 nan 8.380 nan 0.000 0.447 335 I N 1.449 121.992 120.570 -0.044 0.000 2.363 335 I HA 0.039 4.197 4.170 -0.020 0.000 0.292 335 I C 0.020 176.122 176.117 -0.025 0.000 1.075 335 I CA -0.392 60.913 61.300 0.009 0.000 1.333 335 I CB 0.671 38.703 38.000 0.053 0.000 1.415 335 I HN 0.088 nan 8.210 nan 0.000 0.502 336 S N 5.541 121.246 115.700 0.009 0.000 2.549 336 S HA -0.022 4.436 4.470 -0.020 0.000 0.286 336 S C 0.960 175.525 174.600 -0.058 0.000 1.314 336 S CA -0.377 57.820 58.200 -0.005 0.000 1.062 336 S CB 0.346 63.590 63.200 0.074 0.000 0.865 336 S HN 0.555 nan 8.310 nan 0.000 0.498 337 F N 3.287 123.112 119.950 -0.208 0.000 2.120 337 F HA -0.195 4.320 4.527 -0.020 0.000 0.300 337 F C 1.848 177.458 175.800 -0.317 0.000 1.095 337 F CA 1.903 59.742 58.000 -0.268 0.000 1.249 337 F CB -0.230 38.578 39.000 -0.321 0.000 0.995 337 F HN 0.626 nan 8.300 nan 0.000 0.480 338 E N -0.145 119.984 120.200 -0.118 0.000 2.267 338 E HA -0.165 4.174 4.350 -0.020 0.000 0.197 338 E C 2.222 178.596 176.600 -0.377 0.000 0.998 338 E CA 1.168 57.353 56.400 -0.357 0.000 0.830 338 E CB -0.535 28.785 29.700 -0.633 0.000 0.751 338 E HN 0.335 nan 8.360 nan 0.000 0.491 339 V N 0.752 120.464 119.914 -0.336 0.000 2.490 339 V HA -0.241 3.868 4.120 -0.020 0.000 0.250 339 V C 2.062 177.753 176.094 -0.673 0.000 1.061 339 V CA 1.335 63.369 62.300 -0.443 0.000 1.064 339 V CB -0.444 31.098 31.823 -0.468 0.000 0.670 339 V HN 0.332 nan 8.190 nan 0.000 0.461 340 L N -0.901 119.910 121.223 -0.686 0.000 2.083 340 L HA -0.216 4.113 4.340 -0.020 0.000 0.209 340 L C 2.466 179.033 176.870 -0.505 0.000 1.083 340 L CA 2.048 56.490 54.840 -0.663 0.000 0.752 340 L CB -0.532 41.068 42.059 -0.765 0.000 0.899 340 L HN 0.398 nan 8.230 nan 0.000 0.433 341 M N -0.380 118.942 119.600 -0.464 0.000 2.132 341 M HA -0.220 4.248 4.480 -0.020 0.000 0.263 341 M C 2.365 178.521 176.300 -0.239 0.000 1.065 341 M CA 1.722 56.837 55.300 -0.307 0.000 1.122 341 M CB 0.030 32.449 32.600 -0.303 0.000 1.365 341 M HN 0.152 nan 8.290 nan 0.000 0.411 342 M N -0.152 119.274 119.600 -0.289 0.000 2.117 342 M HA -0.149 4.319 4.480 -0.020 0.000 0.262 342 M C 1.842 177.950 176.300 -0.320 0.000 1.065 342 M CA 2.228 57.373 55.300 -0.258 0.000 1.114 342 M CB -0.574 31.786 32.600 -0.399 0.000 1.361 342 M HN 0.465 nan 8.290 nan 0.000 0.408 343 T N -2.838 111.437 114.554 -0.466 0.000 3.129 343 T HA 0.285 4.623 4.350 -0.020 0.000 0.251 343 T C 1.287 175.904 174.700 -0.138 0.000 1.117 343 T CA 0.374 62.283 62.100 -0.319 0.000 1.034 343 T CB -0.366 68.229 68.868 -0.455 0.000 0.968 343 T HN 0.630 nan 8.240 nan 0.000 0.526 344 G N 1.483 110.197 108.800 -0.143 0.000 2.249 344 G HA2 -0.217 3.732 3.960 -0.020 0.000 0.273 344 G HA3 -0.217 3.732 3.960 -0.020 0.000 0.273 344 G C 0.250 175.094 174.900 -0.094 0.000 1.036 344 G CA 0.366 45.414 45.100 -0.086 0.000 0.824 344 G HN 0.614 nan 8.290 nan 0.000 0.504 345 L N -0.202 120.926 121.223 -0.158 0.000 3.141 345 L HA 0.395 4.723 4.340 -0.020 0.000 0.267 345 L C 1.228 177.973 176.870 -0.209 0.000 1.281 345 L CA -0.531 54.226 54.840 -0.138 0.000 1.037 345 L CB 0.180 42.191 42.059 -0.079 0.000 1.407 345 L HN 0.183 nan 8.230 nan 0.000 0.566 346 L N 2.047 123.143 121.223 -0.211 0.000 2.467 346 L HA 0.210 4.538 4.340 -0.020 0.000 0.270 346 L C -1.536 175.241 176.870 -0.154 0.000 1.205 346 L CA -1.200 53.502 54.840 -0.230 0.000 0.828 346 L CB 0.344 42.310 42.059 -0.155 0.000 1.101 346 L HN 0.025 nan 8.230 nan 0.000 0.479 347 P HA 0.173 nan 4.420 nan 0.000 0.293 347 P C -0.512 176.790 177.300 0.003 0.000 1.304 347 P CA -0.457 62.591 63.100 -0.087 0.000 0.767 347 P CB 1.054 32.672 31.700 -0.137 0.000 1.247 348 D N -1.134 119.318 120.400 0.086 0.000 2.162 348 D HA 0.016 4.644 4.640 -0.020 0.000 0.203 348 D C 0.344 176.704 176.300 0.100 0.000 0.967 348 D CA 1.666 55.749 54.000 0.137 0.000 0.840 348 D CB 0.151 41.126 40.800 0.291 0.000 0.972 348 D HN 0.179 nan 8.370 nan 0.000 0.482 349 K N -0.110 120.326 120.400 0.059 0.000 2.435 349 K HA 0.584 4.892 4.320 -0.020 0.000 0.251 349 K C -1.074 175.496 176.600 -0.049 0.000 0.954 349 K CA -0.843 55.467 56.287 0.037 0.000 0.820 349 K CB 3.143 35.642 32.500 -0.000 0.000 1.292 349 K HN -0.282 nan 8.250 nan 0.000 0.436 350 V N 0.187 120.071 119.914 -0.052 0.000 2.686 350 V HA 0.797 4.905 4.120 -0.020 0.000 0.306 350 V C -0.059 175.999 176.094 -0.061 0.000 1.065 350 V CA -0.914 61.253 62.300 -0.221 0.000 0.894 350 V CB 2.130 33.875 31.823 -0.130 0.000 1.004 350 V HN 0.897 nan 8.190 nan 0.000 0.424 351 G N 1.146 109.781 108.800 -0.274 0.000 2.718 351 G HA2 0.905 4.853 3.960 -0.020 0.000 0.295 351 G HA3 0.905 4.853 3.960 -0.020 0.000 0.295 351 G C -0.445 174.392 174.900 -0.106 0.000 1.421 351 G CA 0.067 45.105 45.100 -0.102 0.000 0.902 351 G HN 1.421 nan 8.290 nan 0.000 0.501 352 G N -1.460 107.422 108.800 0.135 0.000 2.350 352 G HA2 0.482 4.430 3.960 -0.020 0.000 0.276 352 G HA3 0.482 4.430 3.960 -0.020 0.000 0.276 352 G C -1.189 173.667 174.900 -0.074 0.000 1.313 352 G CA 0.007 45.103 45.100 -0.007 0.000 0.903 352 G HN 1.282 nan 8.290 nan 0.000 0.490 353 V N 1.509 121.339 119.914 -0.140 0.000 2.686 353 V HA 0.501 4.609 4.120 -0.020 0.000 0.295 353 V C 1.483 177.373 176.094 -0.340 0.000 1.055 353 V CA 0.264 62.392 62.300 -0.286 0.000 1.050 353 V CB 1.028 32.688 31.823 -0.271 0.000 0.984 353 V HN 1.876 nan 8.190 nan 0.000 0.482 354 A N 4.078 126.495 122.820 -0.671 0.000 2.598 354 A HA 0.368 4.676 4.320 -0.020 0.000 0.239 354 A C 0.507 178.022 177.584 -0.114 0.000 1.032 354 A CA 1.098 52.699 52.037 -0.727 0.000 0.760 354 A CB -0.071 18.068 19.000 -1.436 0.000 0.946 354 A HN 1.076 nan 8.150 nan 0.000 0.512 355 S N 1.130 116.958 115.700 0.212 0.000 2.570 355 S HA 0.472 4.930 4.470 -0.020 0.000 0.270 355 S C 0.968 175.818 174.600 0.416 0.000 1.149 355 S CA 0.095 58.492 58.200 0.328 0.000 0.837 355 S CB 1.310 64.606 63.200 0.161 0.000 1.124 355 S HN 0.810 nan 8.310 nan 0.000 0.465 356 S N 1.540 117.391 115.700 0.251 0.000 2.442 356 S HA -0.104 4.354 4.470 -0.020 0.000 0.236 356 S C 1.878 176.550 174.600 0.120 0.000 1.007 356 S CA 1.718 59.978 58.200 0.100 0.000 0.965 356 S CB -0.823 62.358 63.200 -0.032 0.000 0.773 356 S HN 0.739 nan 8.310 nan 0.000 0.504 357 L N -1.263 119.924 121.223 -0.060 0.000 2.201 357 L HA 0.048 4.377 4.340 -0.020 0.000 0.212 357 L C 1.773 178.407 176.870 -0.395 0.000 1.105 357 L CA 1.610 56.252 54.840 -0.330 0.000 0.775 357 L CB -1.233 40.401 42.059 -0.708 0.000 0.913 357 L HN 0.085 nan 8.230 nan 0.000 0.440 358 Y N -1.093 119.156 120.300 -0.085 0.000 2.571 358 Y HA 0.022 4.561 4.550 -0.019 0.000 0.294 358 Y C 1.911 177.813 175.900 0.002 0.000 1.141 358 Y CA 0.736 58.770 58.100 -0.110 0.000 1.308 358 Y CB -0.569 37.797 38.460 -0.158 0.000 1.002 358 Y HN 0.122 nan 8.280 nan 0.000 0.551 359 F N -0.664 119.308 119.950 0.038 0.000 2.407 359 F HA -0.138 4.377 4.527 -0.019 0.000 0.299 359 F C 2.157 177.987 175.800 0.050 0.000 1.097 359 F CA 1.258 59.288 58.000 0.050 0.000 1.422 359 F CB -0.388 38.645 39.000 0.054 0.000 1.067 359 F HN 0.000 nan 8.300 nan 0.000 0.539 360 S N -1.198 114.600 115.700 0.164 0.000 2.650 360 S HA 0.286 4.745 4.470 -0.020 0.000 0.240 360 S C -0.028 174.539 174.600 -0.056 0.000 1.007 360 S CA -0.441 57.795 58.200 0.060 0.000 0.984 360 S CB -0.371 62.773 63.200 -0.093 0.000 0.910 360 S HN 0.059 nan 8.310 nan 0.000 0.509 361 L N 3.053 124.247 121.223 -0.049 0.000 2.326 361 L HA 0.597 4.925 4.340 -0.020 0.000 0.278 361 L C -2.833 174.037 176.870 -0.001 0.000 1.092 361 L CA -1.908 52.902 54.840 -0.050 0.000 0.810 361 L CB 0.273 42.259 42.059 -0.122 0.000 1.153 361 L HN -0.100 nan 8.230 nan 0.000 0.439 362 P HA 0.081 nan 4.420 nan 0.000 0.264 362 P C -0.112 177.200 177.300 0.021 0.000 1.193 362 P CA -0.149 62.962 63.100 0.019 0.000 0.763 362 P CB 0.444 32.154 31.700 0.018 0.000 0.810 363 K N 2.856 123.268 120.400 0.020 0.000 2.160 363 K HA -0.190 4.118 4.320 -0.020 0.000 0.206 363 K C 1.288 177.896 176.600 0.013 0.000 1.047 363 K CA 1.732 58.027 56.287 0.013 0.000 0.930 363 K CB -0.328 32.177 32.500 0.008 0.000 0.720 363 K HN 0.527 nan 8.250 nan 0.000 0.450 364 E N 0.735 120.947 120.200 0.020 0.000 2.265 364 E HA -0.110 4.228 4.350 -0.020 0.000 0.196 364 E C 1.321 177.939 176.600 0.030 0.000 0.996 364 E CA 0.985 57.399 56.400 0.024 0.000 0.832 364 E CB -0.064 29.654 29.700 0.030 0.000 0.756 364 E HN 0.298 nan 8.360 nan 0.000 0.491 365 K N 0.172 120.590 120.400 0.030 0.000 2.404 365 K HA 0.194 4.502 4.320 -0.020 0.000 0.194 365 K C 0.008 176.630 176.600 0.038 0.000 1.023 365 K CA -0.024 56.285 56.287 0.036 0.000 1.094 365 K CB 0.418 32.938 32.500 0.034 0.000 0.841 365 K HN 0.131 nan 8.250 nan 0.000 0.523 366 I N 0.973 121.561 120.570 0.031 0.000 2.352 366 I HA -0.041 4.117 4.170 -0.020 0.000 0.290 366 I C 1.329 177.434 176.117 -0.021 0.000 1.036 366 I CA -0.088 61.232 61.300 0.034 0.000 1.336 366 I CB 1.601 39.607 38.000 0.009 0.000 1.407 366 I HN 0.048 nan 8.210 nan 0.000 0.497 367 S N 5.632 121.342 115.700 0.018 0.000 2.310 367 S HA 0.138 4.596 4.470 -0.020 0.000 0.205 367 S C 0.394 174.840 174.600 -0.257 0.000 1.020 367 S CA 0.742 58.925 58.200 -0.028 0.000 0.939 367 S CB 0.248 63.584 63.200 0.228 0.000 0.919 367 S HN 0.629 nan 8.310 nan 0.000 0.501 368 H N -0.611 118.613 119.070 0.256 0.000 3.038 368 H HA 0.434 4.978 4.556 -0.019 0.000 0.362 368 H C -1.390 173.950 175.328 0.020 0.000 1.167 368 H CA -0.502 55.641 56.048 0.158 0.000 1.197 368 H CB 1.133 31.021 29.762 0.211 0.000 1.840 368 H HN 0.254 nan 8.280 nan 0.000 0.540 369 I N 3.891 124.405 120.570 -0.093 0.000 2.362 369 I HA 0.223 4.381 4.170 -0.020 0.000 0.289 369 I C -0.413 175.453 176.117 -0.418 0.000 0.994 369 I CA -0.661 60.355 61.300 -0.473 0.000 1.158 369 I CB 1.147 38.697 38.000 -0.751 0.000 1.315 369 I HN 0.214 nan 8.210 nan 0.000 0.451 370 I N 6.366 126.667 120.570 -0.449 0.000 2.493 370 I HA 0.424 4.582 4.170 -0.020 0.000 0.298 370 I C -0.439 175.261 176.117 -0.694 0.000 0.998 370 I CA -0.158 60.918 61.300 -0.374 0.000 1.137 370 I CB 1.206 39.137 38.000 -0.115 0.000 1.310 370 I HN 0.216 nan 8.210 nan 0.000 0.445 371 F N 1.910 121.575 119.950 -0.476 0.000 2.470 371 F HA 0.582 5.097 4.527 -0.020 0.000 0.329 371 F C 0.794 176.319 175.800 -0.458 0.000 1.072 371 F CA -0.735 56.976 58.000 -0.481 0.000 0.989 371 F CB 1.652 40.323 39.000 -0.548 0.000 1.193 371 F HN 0.450 nan 8.300 nan 0.000 0.481 372 T N -1.850 112.514 114.554 -0.317 0.000 2.913 372 T HA 0.430 4.768 4.350 -0.020 0.000 0.287 372 T C 0.591 175.359 174.700 0.113 0.000 1.008 372 T CA -0.299 61.471 62.100 -0.551 0.000 1.067 372 T CB 1.486 70.024 68.868 -0.550 0.000 0.996 372 T HN 0.677 nan 8.240 nan 0.000 0.513 373 S N 1.642 117.492 115.700 0.249 0.000 2.479 373 S HA 0.125 4.583 4.470 -0.020 0.000 0.157 373 S C 0.591 175.325 174.600 0.223 0.000 1.101 373 S CA -0.383 57.966 58.200 0.248 0.000 1.696 373 S CB -0.985 62.383 63.200 0.280 0.000 0.580 373 S HN 0.819 nan 8.310 nan 0.000 0.407 374 N N 2.564 121.406 118.700 0.237 0.000 2.777 374 N HA -0.101 4.627 4.740 -0.020 0.000 0.290 374 N C -0.377 175.223 175.510 0.149 0.000 1.040 374 N CA 0.657 53.821 53.050 0.190 0.000 0.819 374 N CB -0.520 38.147 38.487 0.300 0.000 0.952 374 N HN 0.446 nan 8.380 nan 0.000 0.584 386 N N 2.295 121.017 118.700 0.036 0.000 2.437 386 N HA 0.331 5.059 4.740 -0.020 0.000 0.259 386 N C -1.934 173.624 175.510 0.079 0.000 0.983 386 N CA -1.539 51.554 53.050 0.072 0.000 0.937 386 N CB 1.773 40.324 38.487 0.106 0.000 1.122 386 N HN 0.185 nan 8.380 nan 0.000 0.499 387 P HA -0.149 nan 4.420 nan 0.000 0.215 387 P C 1.114 178.539 177.300 0.208 0.000 1.157 387 P CA 1.204 64.377 63.100 0.121 0.000 0.874 387 P CB 0.058 31.815 31.700 0.094 0.000 0.790 388 Y N -0.147 120.219 120.300 0.110 0.000 2.145 388 Y HA -0.226 4.313 4.550 -0.019 0.000 0.286 388 Y C 2.175 178.146 175.900 0.119 0.000 1.145 388 Y CA 0.544 58.755 58.100 0.185 0.000 1.148 388 Y CB -0.338 38.294 38.460 0.288 0.000 0.981 388 Y HN -0.284 nan 8.280 nan 0.000 0.507 389 V N 0.716 120.651 119.914 0.035 0.000 2.287 389 V HA -0.344 3.764 4.120 -0.020 0.000 0.248 389 V C 2.408 178.464 176.094 -0.064 0.000 1.053 389 V CA 1.955 64.056 62.300 -0.332 0.000 1.027 389 V CB -0.605 30.921 31.823 -0.495 0.000 0.646 389 V HN 0.306 nan 8.190 nan 0.000 0.447 390 K N 0.043 120.462 120.400 0.030 0.000 2.057 390 K HA -0.136 4.172 4.320 -0.020 0.000 0.207 390 K C 2.115 178.800 176.600 0.141 0.000 1.049 390 K CA 1.428 57.756 56.287 0.069 0.000 0.931 390 K CB -0.591 31.959 32.500 0.082 0.000 0.714 390 K HN 0.380 nan 8.250 nan 0.000 0.440 391 V N 1.510 121.558 119.914 0.224 0.000 2.255 391 V HA -0.292 3.816 4.120 -0.020 0.000 0.247 391 V C 2.551 178.740 176.094 0.159 0.000 1.051 391 V CA 2.021 64.489 62.300 0.281 0.000 1.018 391 V CB -0.363 31.647 31.823 0.311 0.000 0.641 391 V HN 0.351 nan 8.190 nan 0.000 0.445 392 M N -0.970 118.696 119.600 0.111 0.000 2.213 392 M HA -0.183 4.285 4.480 -0.020 0.000 0.263 392 M C 2.388 178.669 176.300 -0.032 0.000 1.062 392 M CA 1.737 57.008 55.300 -0.048 0.000 1.105 392 M CB -0.419 32.173 32.600 -0.014 0.000 1.385 392 M HN 0.195 nan 8.290 nan 0.000 0.417 393 R N 0.508 121.011 120.500 0.004 0.000 2.066 393 R HA -0.094 4.234 4.340 -0.020 0.000 0.232 393 R C 2.241 178.547 176.300 0.009 0.000 1.131 393 R CA 1.481 57.577 56.100 -0.008 0.000 0.955 393 R CB -0.254 30.037 30.300 -0.015 0.000 0.851 393 R HN 0.192 nan 8.270 nan 0.000 0.432 394 R N 0.094 120.621 120.500 0.046 0.000 2.127 394 R HA -0.086 4.242 4.340 -0.020 0.000 0.238 394 R C 1.584 177.904 176.300 0.034 0.000 1.134 394 R CA 1.487 57.617 56.100 0.050 0.000 0.975 394 R CB -0.163 30.200 30.300 0.106 0.000 0.865 394 R HN 0.303 nan 8.270 nan 0.000 0.447 395 L N -0.649 120.591 121.223 0.028 0.000 2.591 395 L HA 0.190 4.518 4.340 -0.020 0.000 0.228 395 L C 1.137 177.990 176.870 -0.028 0.000 1.133 395 L CA 0.485 55.322 54.840 -0.004 0.000 0.880 395 L CB 0.296 42.316 42.059 -0.066 0.000 1.033 395 L HN 0.539 nan 8.230 nan 0.000 0.450 396 G N 0.498 109.282 108.800 -0.028 0.000 2.153 396 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.252 396 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.252 396 G C 0.788 175.660 174.900 -0.046 0.000 0.994 396 G CA 0.507 45.591 45.100 -0.027 0.000 0.698 396 G HN 0.399 nan 8.290 nan 0.000 0.521 397 I N 0.183 120.703 120.570 -0.084 0.000 2.439 397 I HA 0.142 4.300 4.170 -0.020 0.000 0.251 397 I C 1.656 177.723 176.117 -0.082 0.000 1.139 397 I CA 1.355 62.590 61.300 -0.108 0.000 1.438 397 I CB -0.150 37.723 38.000 -0.211 0.000 1.085 397 I HN 0.542 nan 8.210 nan 0.000 0.427 398 I N -2.007 118.528 120.570 -0.060 0.000 2.892 398 I HA 0.489 4.647 4.170 -0.020 0.000 0.306 398 I C -0.930 175.171 176.117 -0.027 0.000 1.078 398 I CA -1.105 60.173 61.300 -0.035 0.000 1.032 398 I CB 1.802 39.798 38.000 -0.006 0.000 1.229 398 I HN -0.129 nan 8.210 nan 0.000 0.435 399 D N 3.333 123.723 120.400 -0.018 0.000 2.496 399 D HA 0.464 5.092 4.640 -0.020 0.000 0.283 399 D C 0.984 177.273 176.300 -0.018 0.000 1.214 399 D CA -0.240 53.752 54.000 -0.014 0.000 1.089 399 D CB 0.600 41.397 40.800 -0.005 0.000 1.141 399 D HN 0.651 nan 8.370 nan 0.000 0.580 400 A N -0.726 122.087 122.820 -0.013 0.000 2.167 400 A HA 0.152 4.460 4.320 -0.020 0.000 0.214 400 A C 1.143 178.718 177.584 -0.016 0.000 1.151 400 A CA 0.537 52.565 52.037 -0.015 0.000 0.735 400 A CB -1.148 17.846 19.000 -0.008 0.000 0.802 400 A HN 0.595 nan 8.150 nan 0.000 0.467 401 S N -0.283 115.411 115.700 -0.010 0.000 2.572 401 S HA 0.186 4.644 4.470 -0.020 0.000 0.267 401 S C 0.192 174.779 174.600 -0.020 0.000 1.361 401 S CA -0.272 57.924 58.200 -0.007 0.000 1.009 401 S CB 0.235 63.439 63.200 0.006 0.000 0.888 401 S HN 0.421 nan 8.310 nan 0.000 0.553 402 Q N 0.973 120.764 119.800 -0.014 0.000 2.263 402 Q HA 0.227 4.556 4.340 -0.020 0.000 0.289 402 Q C -0.682 175.288 176.000 -0.050 0.000 1.061 402 Q CA 0.183 55.975 55.803 -0.018 0.000 0.927 402 Q CB 0.127 28.867 28.738 0.004 0.000 1.154 402 Q HN 0.596 nan 8.270 nan 0.000 0.378 403 V N 6.268 126.118 119.914 -0.107 0.000 2.715 403 V HA 0.136 4.245 4.120 -0.020 0.000 0.299 403 V C 0.419 176.354 176.094 -0.265 0.000 1.054 403 V CA -0.078 62.076 62.300 -0.243 0.000 1.077 403 V CB 0.788 32.284 31.823 -0.545 0.000 0.972 403 V HN 0.738 nan 8.190 nan 0.000 0.484 404 I N 5.320 125.748 120.570 -0.237 0.000 2.315 404 I HA 0.352 4.510 4.170 -0.020 0.000 0.291 404 I C -0.683 175.284 176.117 -0.250 0.000 1.006 404 I CA -0.009 61.191 61.300 -0.167 0.000 1.265 404 I CB 0.700 38.620 38.000 -0.133 0.000 1.387 404 I HN 0.389 nan 8.210 nan 0.000 0.475 405 F N 5.049 125.037 119.950 0.064 0.000 2.421 405 F HA 0.177 4.692 4.527 -0.020 0.000 0.337 405 F C 0.708 176.609 175.800 0.169 0.000 1.105 405 F CA -0.760 57.295 58.000 0.092 0.000 1.049 405 F CB 1.009 40.061 39.000 0.087 0.000 1.139 405 F HN 0.587 nan 8.300 nan 0.000 0.479 406 W N 1.681 123.060 121.300 0.131 0.000 2.632 406 W HA -0.087 4.562 4.660 -0.019 0.000 0.248 406 W C 1.091 177.637 176.519 0.044 0.000 1.259 406 W CA 0.687 58.049 57.345 0.029 0.000 1.288 406 W CB -1.544 27.901 29.460 -0.024 0.000 1.136 406 W HN 0.508 nan 8.180 nan 0.000 0.640 407 D N 0.652 121.367 120.400 0.526 0.000 2.355 407 D HA -0.063 4.565 4.640 -0.020 0.000 0.218 407 D C 1.408 177.818 176.300 0.183 0.000 1.004 407 D CA 1.085 55.265 54.000 0.301 0.000 0.880 407 D CB -0.852 40.153 40.800 0.342 0.000 0.911 407 D HN 0.250 nan 8.370 nan 0.000 0.528 408 S N -0.480 115.330 115.700 0.183 0.000 2.572 408 S HA 0.237 4.696 4.470 -0.020 0.000 0.228 408 S C 0.423 175.043 174.600 0.033 0.000 0.963 408 S CA -0.758 57.505 58.200 0.106 0.000 0.939 408 S CB -0.446 62.832 63.200 0.130 0.000 0.804 408 S HN 0.125 nan 8.310 nan 0.000 0.480 409 L N 3.017 124.245 121.223 0.009 0.000 2.295 409 L HA 0.461 4.790 4.340 -0.020 0.000 0.285 409 L C 0.232 177.127 176.870 0.042 0.000 1.035 409 L CA -0.916 53.861 54.840 -0.105 0.000 0.806 409 L CB 1.534 43.435 42.059 -0.263 0.000 1.214 409 L HN 0.279 nan 8.230 nan 0.000 0.426 410 K N 2.687 123.151 120.400 0.107 0.000 2.355 410 K HA 0.150 4.458 4.320 -0.020 0.000 0.270 410 K C -0.325 176.378 176.600 0.172 0.000 1.003 410 K CA -0.666 55.696 56.287 0.126 0.000 0.957 410 K CB 0.777 33.334 32.500 0.095 0.000 0.939 410 K HN 0.328 nan 8.250 nan 0.000 0.482 411 Q N 2.831 122.671 119.800 0.066 0.000 2.286 411 Q HA 0.123 4.452 4.340 -0.020 0.000 0.265 411 Q C -0.111 175.871 176.000 -0.030 0.000 1.080 411 Q CA 0.274 56.088 55.803 0.018 0.000 0.906 411 Q CB 0.394 29.132 28.738 -0.000 0.000 1.227 411 Q HN 0.567 nan 8.270 nan 0.000 0.409 412 L N 0.000 121.164 121.223 -0.099 0.000 2.949 412 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 412 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 412 L CB 0.000 41.875 42.059 -0.307 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502