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 1ova_1_A DATA FIRST_RESID 24 DATA SEQUENCE GSIGAASMEF CFDVFKELKV HHANENIFYC PIAIMSALAM VYLGAKDSTR DATA SEQUENCE TQINKVVRFK LPGGTSVNVH SSLRDILNQI TKPNDVYSFS LASRLYAEER DATA SEQUENCE YPILPEYLQC VKELYRGGLE PINFQAADQA RELINSWVES QTNGIIRNVL DATA SEQUENCE QPSSVQTAMV LVNAIVFKGL WEKAFKDEDT QAMPFRVTEQ ESKPVQMMYQ DATA SEQUENCE IGLFRVASMA SEKMKILELP FSGTMSMLVL LPEVSGLEQL ESIINFEKLT DATA SEQUENCE EWTSSNVERK IKVYLPRMKM EEKYNLTSVL MAMGITDVFS SSANLSGISS DATA SEQUENCE AESLKISQAV HAAHAEINEA GREVVGXAEA GVDAASVSXE FRADHPFLFC DATA SEQUENCE IKHIATNAVL FFGRCVSP 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 24 G C 0.000 174.895 174.900 -0.008 0.000 0.946 24 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 25 S N -0.651 115.035 115.700 -0.023 0.000 2.588 25 S HA 0.600 5.066 4.470 -0.006 0.000 0.275 25 S C 0.673 175.239 174.600 -0.057 0.000 1.130 25 S CA 0.060 58.247 58.200 -0.021 0.000 0.855 25 S CB 2.101 65.305 63.200 0.006 0.000 1.116 25 S HN 0.954 nan 8.310 nan 0.000 0.472 26 I N 2.148 122.689 120.570 -0.048 0.000 2.394 26 I HA 0.139 4.305 4.170 -0.006 0.000 0.251 26 I C 2.018 178.078 176.117 -0.097 0.000 1.136 26 I CA 1.994 63.250 61.300 -0.073 0.000 1.425 26 I CB -0.892 37.069 38.000 -0.065 0.000 1.079 26 I HN 0.926 nan 8.210 nan 0.000 0.425 27 G N 0.079 108.840 108.800 -0.066 0.000 2.453 27 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.215 27 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.215 27 G C 1.764 176.522 174.900 -0.237 0.000 1.201 27 G CA 0.816 45.878 45.100 -0.063 0.000 0.784 27 G HN 0.569 nan 8.290 nan 0.000 0.545 28 A N 1.145 123.776 122.820 -0.315 0.000 1.883 28 A HA 0.179 4.495 4.320 -0.006 0.000 0.217 28 A C 2.826 180.060 177.584 -0.584 0.000 1.186 28 A CA 2.649 54.234 52.037 -0.754 0.000 0.624 28 A CB -0.904 17.908 19.000 -0.314 0.000 0.822 28 A HN 0.882 nan 8.150 nan 0.000 0.444 29 A N 0.128 122.770 122.820 -0.298 0.000 1.898 29 A HA -0.064 4.252 4.320 -0.006 0.000 0.216 29 A C 2.516 179.982 177.584 -0.196 0.000 1.181 29 A CA 2.318 54.222 52.037 -0.222 0.000 0.620 29 A CB -0.971 17.929 19.000 -0.167 0.000 0.819 29 A HN 1.033 nan 8.150 nan 0.000 0.442 30 S N -0.850 114.738 115.700 -0.186 0.000 2.402 30 S HA -0.104 4.362 4.470 -0.006 0.000 0.229 30 S C 1.975 176.486 174.600 -0.148 0.000 1.021 30 S CA 1.514 59.642 58.200 -0.120 0.000 0.974 30 S CB -0.415 62.714 63.200 -0.119 0.000 0.800 30 S HN 0.406 nan 8.310 nan 0.000 0.484 31 M N 1.519 120.968 119.600 -0.252 0.000 2.123 31 M HA -0.035 4.441 4.480 -0.006 0.000 0.263 31 M C 2.511 178.724 176.300 -0.145 0.000 1.069 31 M CA 1.450 56.600 55.300 -0.250 0.000 1.133 31 M CB -1.095 31.336 32.600 -0.282 0.000 1.356 31 M HN 0.480 nan 8.290 nan 0.000 0.415 32 E N 0.367 120.445 120.200 -0.203 0.000 2.058 32 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 32 E C 1.674 178.276 176.600 0.003 0.000 0.997 32 E CA 1.375 57.767 56.400 -0.012 0.000 0.801 32 E CB -1.173 28.493 29.700 -0.058 0.000 0.746 32 E HN 0.575 nan 8.360 nan 0.000 0.450 33 F N 0.911 120.749 119.950 -0.187 0.000 2.065 33 F HA -0.292 4.231 4.527 -0.006 0.000 0.298 33 F C 2.692 178.383 175.800 -0.183 0.000 1.112 33 F CA 1.449 59.334 58.000 -0.190 0.000 1.212 33 F CB -1.109 37.750 39.000 -0.235 0.000 0.975 33 F HN 0.305 nan 8.300 nan 0.000 0.476 34 C N 0.376 119.497 119.300 -0.298 0.000 2.375 34 C HA -0.300 4.156 4.460 -0.006 0.000 0.274 34 C C 2.807 177.456 174.990 -0.568 0.000 1.190 34 C CA 1.775 60.492 59.018 -0.500 0.000 1.775 34 C CB -1.829 25.477 27.740 -0.724 0.000 2.067 34 C HN 0.513 nan 8.230 nan 0.000 0.463 35 F N 0.866 120.675 119.950 -0.236 0.000 2.335 35 F HA 0.074 4.597 4.527 -0.007 0.000 0.296 35 F C 2.184 177.931 175.800 -0.089 0.000 1.091 35 F CA 1.505 59.413 58.000 -0.154 0.000 1.399 35 F CB -0.747 38.176 39.000 -0.128 0.000 1.067 35 F HN 0.216 nan 8.300 nan 0.000 0.520 36 D N 0.133 120.522 120.400 -0.018 0.000 2.104 36 D HA -0.149 4.487 4.640 -0.006 0.000 0.194 36 D C 2.584 178.766 176.300 -0.197 0.000 0.994 36 D CA 1.310 55.252 54.000 -0.097 0.000 0.830 36 D CB -0.636 40.091 40.800 -0.121 0.000 0.959 36 D HN 0.052 nan 8.370 nan 0.000 0.452 37 V N 0.843 120.509 119.914 -0.413 0.000 2.332 37 V HA -0.243 3.873 4.120 -0.006 0.000 0.248 37 V C 2.190 178.117 176.094 -0.279 0.000 1.055 37 V CA 1.293 63.299 62.300 -0.491 0.000 1.038 37 V CB -0.564 30.753 31.823 -0.843 0.000 0.651 37 V HN 0.086 nan 8.190 nan 0.000 0.450 38 F N 1.190 120.993 119.950 -0.244 0.000 2.095 38 F HA -0.236 4.287 4.527 -0.007 0.000 0.298 38 F C 2.302 178.108 175.800 0.009 0.000 1.104 38 F CA 2.036 60.020 58.000 -0.026 0.000 1.232 38 F CB -0.302 38.743 39.000 0.076 0.000 0.987 38 F HN 0.018 nan 8.300 nan 0.000 0.475 39 K N 0.169 120.562 120.400 -0.012 0.000 2.032 39 K HA -0.234 4.082 4.320 -0.006 0.000 0.209 39 K C 2.077 178.594 176.600 -0.139 0.000 1.048 39 K CA 1.739 57.980 56.287 -0.076 0.000 0.927 39 K CB -0.445 32.053 32.500 -0.002 0.000 0.712 39 K HN 0.178 nan 8.250 nan 0.000 0.441 40 E N 0.612 120.737 120.200 -0.124 0.000 2.077 40 E HA -0.094 4.252 4.350 -0.006 0.000 0.193 40 E C 1.677 178.237 176.600 -0.067 0.000 0.989 40 E CA 1.259 57.606 56.400 -0.087 0.000 0.800 40 E CB -0.150 29.498 29.700 -0.086 0.000 0.746 40 E HN 0.229 nan 8.360 nan 0.000 0.452 41 L N 0.661 121.794 121.223 -0.151 0.000 2.217 41 L HA -0.097 4.239 4.340 -0.006 0.000 0.211 41 L C 2.473 179.337 176.870 -0.010 0.000 1.107 41 L CA 1.428 56.247 54.840 -0.035 0.000 0.783 41 L CB -0.562 41.377 42.059 -0.200 0.000 0.919 41 L HN 0.224 nan 8.230 nan 0.000 0.442 42 K N 0.110 120.348 120.400 -0.270 0.000 2.148 42 K HA -0.090 4.226 4.320 -0.006 0.000 0.204 42 K C 1.850 178.349 176.600 -0.168 0.000 1.050 42 K CA 1.058 57.180 56.287 -0.274 0.000 0.942 42 K CB -0.509 31.665 32.500 -0.543 0.000 0.724 42 K HN 0.019 nan 8.250 nan 0.000 0.446 43 V N 2.326 122.115 119.914 -0.208 0.000 2.226 43 V HA -0.302 3.814 4.120 -0.006 0.000 0.254 43 V C 2.214 178.068 176.094 -0.400 0.000 1.065 43 V CA 2.305 64.401 62.300 -0.340 0.000 1.039 43 V CB -0.739 30.799 31.823 -0.474 0.000 0.653 43 V HN 0.543 nan 8.190 nan 0.000 0.450 44 H N -1.857 117.120 119.070 -0.155 0.000 2.575 44 H HA 0.191 4.743 4.556 -0.006 0.000 0.267 44 H C 0.400 175.381 175.328 -0.578 0.000 0.966 44 H CA 0.428 56.277 56.048 -0.331 0.000 1.165 44 H CB 0.264 29.783 29.762 -0.405 0.000 1.433 44 H HN 0.579 nan 8.280 nan 0.000 0.544 45 H N -0.047 119.072 119.070 0.081 0.000 2.535 45 H HA 0.400 4.952 4.556 -0.007 0.000 0.232 45 H C 0.027 175.391 175.328 0.060 0.000 1.405 45 H CA -0.332 55.776 56.048 0.099 0.000 1.224 45 H CB 0.306 30.165 29.762 0.162 0.000 1.763 45 H HN 0.134 nan 8.280 nan 0.000 0.529 46 A N 0.815 123.680 122.820 0.075 0.000 2.425 46 A HA 0.208 4.524 4.320 -0.006 0.000 0.249 46 A C 0.756 178.395 177.584 0.091 0.000 1.084 46 A CA -0.070 52.006 52.037 0.064 0.000 0.781 46 A CB -0.124 18.886 19.000 0.016 0.000 1.019 46 A HN 0.822 nan 8.150 nan 0.000 0.490 47 N N -0.796 117.962 118.700 0.097 0.000 2.747 47 N HA -0.138 4.598 4.740 -0.006 0.000 0.249 47 N C -0.624 174.949 175.510 0.105 0.000 1.107 47 N CA 1.238 54.344 53.050 0.093 0.000 0.707 47 N CB -0.932 37.597 38.487 0.071 0.000 1.054 47 N HN 0.657 nan 8.380 nan 0.000 0.555 48 E N -0.700 119.581 120.200 0.135 0.000 2.393 48 E HA 0.387 4.733 4.350 -0.006 0.000 0.273 48 E C -0.471 176.217 176.600 0.146 0.000 0.918 48 E CA -1.013 55.469 56.400 0.138 0.000 0.773 48 E CB 1.165 30.979 29.700 0.189 0.000 1.275 48 E HN 0.215 nan 8.360 nan 0.000 0.451 49 N N 0.618 119.385 118.700 0.111 0.000 2.407 49 N HA 0.177 4.914 4.740 -0.006 0.000 0.250 49 N C -0.339 175.303 175.510 0.221 0.000 1.236 49 N CA 0.566 53.692 53.050 0.128 0.000 0.879 49 N CB 0.213 38.739 38.487 0.064 0.000 1.088 49 N HN 0.421 nan 8.380 nan 0.000 0.450 50 I N 1.607 122.356 120.570 0.298 0.000 2.545 50 I HA 0.457 4.624 4.170 -0.006 0.000 0.292 50 I C -0.996 175.432 176.117 0.519 0.000 1.040 50 I CA -0.789 60.770 61.300 0.432 0.000 1.068 50 I CB 1.625 39.898 38.000 0.454 0.000 1.251 50 I HN 0.292 nan 8.210 nan 0.000 0.424 51 F N 8.066 128.277 119.950 0.435 0.000 2.651 51 F HA 0.557 5.081 4.527 -0.006 0.000 0.329 51 F C -1.677 174.481 175.800 0.597 0.000 1.186 51 F CA -0.560 57.643 58.000 0.338 0.000 1.046 51 F CB 1.174 40.328 39.000 0.256 0.000 1.296 51 F HN 0.403 nan 8.300 nan 0.000 0.497 52 Y N 2.502 122.666 120.300 -0.227 0.000 2.670 52 Y HA 0.646 5.192 4.550 -0.006 0.000 0.334 52 Y C -1.710 174.150 175.900 -0.067 0.000 1.185 52 Y CA -1.971 56.133 58.100 0.007 0.000 1.053 52 Y CB 1.205 39.716 38.460 0.085 0.000 1.298 52 Y HN 0.710 nan 8.280 nan 0.000 0.459 53 C N 4.063 123.536 119.300 0.288 0.000 2.294 53 C HA 0.536 4.992 4.460 -0.006 0.000 0.319 53 C C -1.730 173.208 174.990 -0.088 0.000 1.164 53 C CA -2.245 56.681 59.018 -0.154 0.000 1.497 53 C CB 0.143 27.813 27.740 -0.116 0.000 2.061 53 C HN 0.777 nan 8.230 nan 0.000 0.438 54 P HA -0.130 nan 4.420 nan 0.000 0.215 54 P C 1.778 179.075 177.300 -0.004 0.000 1.153 54 P CA 1.342 64.474 63.100 0.053 0.000 0.853 54 P CB 0.065 31.767 31.700 0.004 0.000 0.788 55 I N -0.300 120.197 120.570 -0.122 0.000 2.163 55 I HA -0.234 3.932 4.170 -0.006 0.000 0.243 55 I C 2.192 178.258 176.117 -0.084 0.000 1.085 55 I CA 1.711 62.932 61.300 -0.131 0.000 1.347 55 I CB -1.749 36.132 38.000 -0.199 0.000 1.044 55 I HN -0.089 nan 8.210 nan 0.000 0.408 56 A N 0.986 123.768 122.820 -0.063 0.000 1.877 56 A HA -0.192 4.124 4.320 -0.006 0.000 0.216 56 A C 2.363 179.963 177.584 0.025 0.000 1.186 56 A CA 1.574 53.635 52.037 0.040 0.000 0.620 56 A CB -0.836 18.273 19.000 0.182 0.000 0.822 56 A HN 0.396 nan 8.150 nan 0.000 0.443 57 I N -0.788 119.753 120.570 -0.048 0.000 2.151 57 I HA -0.378 3.788 4.170 -0.006 0.000 0.243 57 I C 2.771 178.841 176.117 -0.077 0.000 1.080 57 I CA 1.994 63.264 61.300 -0.050 0.000 1.339 57 I CB -0.448 37.541 38.000 -0.017 0.000 1.039 57 I HN 0.354 nan 8.210 nan 0.000 0.409 58 M N 0.448 119.957 119.600 -0.152 0.000 2.108 58 M HA -0.215 4.261 4.480 -0.006 0.000 0.261 58 M C 2.574 178.852 176.300 -0.037 0.000 1.066 58 M CA 2.397 57.562 55.300 -0.225 0.000 1.107 58 M CB -0.474 31.976 32.600 -0.250 0.000 1.356 58 M HN 0.435 nan 8.290 nan 0.000 0.406 59 S N 0.156 115.835 115.700 -0.035 0.000 2.406 59 S HA 0.029 4.496 4.470 -0.006 0.000 0.228 59 S C 2.074 176.576 174.600 -0.163 0.000 1.020 59 S CA 0.712 58.877 58.200 -0.057 0.000 0.965 59 S CB -0.530 62.699 63.200 0.047 0.000 0.798 59 S HN 0.432 nan 8.310 nan 0.000 0.488 60 A N 2.224 125.008 122.820 -0.061 0.000 1.908 60 A HA 0.074 4.390 4.320 -0.006 0.000 0.218 60 A C 2.298 179.862 177.584 -0.033 0.000 1.181 60 A CA 1.433 53.451 52.037 -0.031 0.000 0.627 60 A CB -0.710 18.328 19.000 0.062 0.000 0.818 60 A HN 0.505 nan 8.150 nan 0.000 0.445 61 L N -1.111 120.112 121.223 0.001 0.000 2.179 61 L HA -0.049 4.288 4.340 -0.006 0.000 0.208 61 L C 3.005 179.945 176.870 0.117 0.000 1.096 61 L CA 1.581 56.462 54.840 0.069 0.000 0.779 61 L CB -1.571 40.502 42.059 0.025 0.000 0.922 61 L HN 0.466 nan 8.230 nan 0.000 0.443 62 A N -0.179 122.653 122.820 0.020 0.000 1.908 62 A HA -0.249 4.067 4.320 -0.006 0.000 0.218 62 A C 2.345 179.920 177.584 -0.015 0.000 1.181 62 A CA 1.672 53.580 52.037 -0.214 0.000 0.627 62 A CB -0.382 18.406 19.000 -0.353 0.000 0.818 62 A HN 0.306 nan 8.150 nan 0.000 0.445 63 M N -0.793 118.682 119.600 -0.208 0.000 2.080 63 M HA -0.172 4.304 4.480 -0.006 0.000 0.260 63 M C 2.183 178.553 176.300 0.117 0.000 1.068 63 M CA 1.731 56.940 55.300 -0.152 0.000 1.109 63 M CB -0.578 31.868 32.600 -0.257 0.000 1.342 63 M HN 0.300 nan 8.290 nan 0.000 0.405 64 V N -0.784 119.183 119.914 0.089 0.000 2.295 64 V HA -0.291 3.825 4.120 -0.006 0.000 0.246 64 V C 2.146 178.309 176.094 0.116 0.000 1.049 64 V CA 1.881 64.231 62.300 0.085 0.000 1.024 64 V CB -0.979 30.868 31.823 0.040 0.000 0.648 64 V HN 0.404 nan 8.190 nan 0.000 0.447 65 Y N 0.359 120.671 120.300 0.020 0.000 2.207 65 Y HA -0.237 4.311 4.550 -0.003 0.000 0.287 65 Y C 2.236 178.155 175.900 0.033 0.000 1.156 65 Y CA 1.315 59.428 58.100 0.022 0.000 1.182 65 Y CB -0.430 38.012 38.460 -0.030 0.000 0.979 65 Y HN 0.134 nan 8.280 nan 0.000 0.521 66 L N -0.789 120.514 121.223 0.132 0.000 2.021 66 L HA -0.251 4.085 4.340 -0.006 0.000 0.215 66 L C 2.239 179.116 176.870 0.012 0.000 1.074 66 L CA 1.787 56.692 54.840 0.109 0.000 0.760 66 L CB -0.895 41.330 42.059 0.276 0.000 0.889 66 L HN 0.431 nan 8.230 nan 0.000 0.433 67 G N -1.625 107.138 108.800 -0.061 0.000 3.284 67 G HA2 0.412 4.368 3.960 -0.006 0.000 0.236 67 G HA3 0.412 4.368 3.960 -0.006 0.000 0.236 67 G C 0.234 174.992 174.900 -0.237 0.000 1.158 67 G CA 0.372 45.312 45.100 -0.267 0.000 0.774 67 G HN 0.349 nan 8.290 nan 0.000 0.545 68 A N 0.492 123.189 122.820 -0.205 0.000 2.295 68 A HA 0.823 5.139 4.320 -0.006 0.000 0.318 68 A C -0.103 177.371 177.584 -0.182 0.000 1.134 68 A CA -0.444 51.488 52.037 -0.175 0.000 0.827 68 A CB 1.319 20.252 19.000 -0.111 0.000 1.136 68 A HN 0.100 nan 8.150 nan 0.000 0.493 69 K N 0.948 121.270 120.400 -0.130 0.000 2.482 69 K HA 0.521 4.837 4.320 -0.006 0.000 0.257 69 K C -0.883 175.676 176.600 -0.069 0.000 0.969 69 K CA -0.573 55.651 56.287 -0.104 0.000 0.842 69 K CB 1.502 33.948 32.500 -0.091 0.000 1.359 69 K HN 0.782 nan 8.250 nan 0.000 0.441 70 D N 0.187 120.555 120.400 -0.052 0.000 3.624 70 D HA -0.242 4.394 4.640 -0.006 0.000 0.176 70 D C 0.966 177.255 176.300 -0.018 0.000 1.162 70 D CA 1.734 55.716 54.000 -0.031 0.000 1.089 70 D CB -1.075 39.705 40.800 -0.033 0.000 0.579 70 D HN 0.498 nan 8.370 nan 0.000 0.658 71 S N -1.320 114.371 115.700 -0.015 0.000 2.428 71 S HA -0.065 4.401 4.470 -0.006 0.000 0.230 71 S C 1.780 176.378 174.600 -0.004 0.000 1.014 71 S CA 2.205 60.403 58.200 -0.004 0.000 0.957 71 S CB -0.278 62.918 63.200 -0.005 0.000 0.784 71 S HN 0.450 nan 8.310 nan 0.000 0.499 72 T N 1.442 115.982 114.554 -0.023 0.000 2.746 72 T HA -0.067 4.280 4.350 -0.006 0.000 0.267 72 T C 1.895 176.599 174.700 0.007 0.000 1.039 72 T CA 1.220 63.299 62.100 -0.035 0.000 1.142 72 T CB -0.200 68.624 68.868 -0.072 0.000 0.866 72 T HN 0.386 nan 8.240 nan 0.000 0.444 73 R N 0.518 121.025 120.500 0.012 0.000 2.073 73 R HA -0.101 4.236 4.340 -0.006 0.000 0.229 73 R C 2.786 179.195 176.300 0.182 0.000 1.120 73 R CA 1.803 57.949 56.100 0.076 0.000 0.967 73 R CB -0.424 29.834 30.300 -0.069 0.000 0.862 73 R HN 0.514 nan 8.270 nan 0.000 0.436 74 T N -1.397 113.215 114.554 0.096 0.000 2.857 74 T HA -0.121 4.225 4.350 -0.006 0.000 0.266 74 T C 1.799 176.544 174.700 0.075 0.000 1.048 74 T CA 1.092 63.249 62.100 0.095 0.000 1.139 74 T CB -0.143 68.756 68.868 0.051 0.000 0.874 74 T HN 0.342 nan 8.240 nan 0.000 0.455 75 Q N 0.587 120.418 119.800 0.052 0.000 2.045 75 Q HA -0.087 4.249 4.340 -0.006 0.000 0.206 75 Q C 2.443 178.457 176.000 0.024 0.000 0.991 75 Q CA 2.195 58.018 55.803 0.033 0.000 0.851 75 Q CB -0.512 28.241 28.738 0.024 0.000 0.911 75 Q HN 0.611 nan 8.270 nan 0.000 0.418 76 I N 1.093 121.696 120.570 0.056 0.000 2.163 76 I HA -0.332 3.834 4.170 -0.006 0.000 0.243 76 I C 2.492 178.545 176.117 -0.107 0.000 1.085 76 I CA 1.180 62.489 61.300 0.015 0.000 1.347 76 I CB -0.612 37.488 38.000 0.166 0.000 1.044 76 I HN 0.384 nan 8.210 nan 0.000 0.408 77 N N 2.071 120.787 118.700 0.028 0.000 2.058 77 N HA -0.253 4.483 4.740 -0.006 0.000 0.191 77 N C 1.958 177.397 175.510 -0.118 0.000 1.037 77 N CA 2.081 55.109 53.050 -0.037 0.000 0.848 77 N CB -0.030 38.563 38.487 0.177 0.000 1.021 77 N HN 0.470 nan 8.380 nan 0.000 0.422 78 K N 0.588 120.959 120.400 -0.048 0.000 2.002 78 K HA -0.067 4.249 4.320 -0.006 0.000 0.209 78 K C 2.128 178.677 176.600 -0.085 0.000 1.048 78 K CA 1.627 57.884 56.287 -0.050 0.000 0.930 78 K CB -0.595 31.896 32.500 -0.014 0.000 0.714 78 K HN -0.026 nan 8.250 nan 0.000 0.438 79 V N 1.639 121.502 119.914 -0.085 0.000 2.343 79 V HA -0.167 3.949 4.120 -0.006 0.000 0.247 79 V C 2.253 178.264 176.094 -0.139 0.000 1.051 79 V CA 1.516 63.780 62.300 -0.060 0.000 1.036 79 V CB -0.051 31.766 31.823 -0.010 0.000 0.654 79 V HN 0.261 nan 8.190 nan 0.000 0.451 80 V N -0.982 118.676 119.914 -0.427 0.000 3.647 80 V HA 0.249 4.365 4.120 -0.006 0.000 0.279 80 V C 1.055 176.597 176.094 -0.920 0.000 1.314 80 V CA 0.156 61.926 62.300 -0.882 0.000 1.125 80 V CB -0.407 30.597 31.823 -1.364 0.000 0.907 80 V HN 0.621 nan 8.190 nan 0.000 0.434 81 R N -1.662 118.508 120.500 -0.549 0.000 3.624 81 R HA -0.144 4.192 4.340 -0.006 0.000 0.315 81 R C -0.228 175.895 176.300 -0.294 0.000 1.153 81 R CA 0.242 56.142 56.100 -0.334 0.000 0.827 81 R CB -3.155 26.985 30.300 -0.268 0.000 1.406 81 R HN 0.389 nan 8.270 nan 0.000 0.479 82 F N 1.103 120.883 119.950 -0.283 0.000 2.705 82 F HA 0.189 4.711 4.527 -0.008 0.000 0.355 82 F C 1.294 176.979 175.800 -0.192 0.000 1.172 82 F CA -0.847 56.948 58.000 -0.342 0.000 1.332 82 F CB 0.059 38.684 39.000 -0.623 0.000 1.621 82 F HN -0.078 nan 8.300 nan 0.000 0.605 83 K N 0.652 121.064 120.400 0.021 0.000 2.738 83 K HA -0.107 4.209 4.320 -0.006 0.000 0.206 83 K C 0.450 177.057 176.600 0.013 0.000 0.981 83 K CA 0.220 56.519 56.287 0.020 0.000 0.981 83 K CB -0.432 32.077 32.500 0.016 0.000 0.807 83 K HN 0.438 nan 8.250 nan 0.000 0.482 84 L N 1.918 123.147 121.223 0.010 0.000 2.499 84 L HA 0.046 4.382 4.340 -0.006 0.000 0.273 84 L C -1.941 174.930 176.870 0.001 0.000 1.195 84 L CA -1.924 52.915 54.840 -0.003 0.000 0.882 84 L CB -0.068 41.987 42.059 -0.006 0.000 1.133 84 L HN -0.151 nan 8.230 nan 0.000 0.483 85 P HA 0.004 nan 4.420 nan 0.000 0.255 85 P C 0.203 177.508 177.300 0.009 0.000 1.161 85 P CA 0.849 63.952 63.100 0.006 0.000 0.768 85 P CB 0.246 31.947 31.700 0.002 0.000 0.746 86 G N 2.783 111.600 108.800 0.029 0.000 2.619 86 G HA2 0.044 4.000 3.960 -0.006 0.000 0.686 86 G HA3 0.044 4.000 3.960 -0.006 0.000 0.686 86 G C 0.961 175.943 174.900 0.137 0.000 1.256 86 G CA -0.474 44.665 45.100 0.065 0.000 0.826 86 G HN 0.608 nan 8.290 nan 0.000 0.619 87 G N -1.120 107.633 108.800 -0.079 0.000 2.537 87 G HA2 0.251 4.207 3.960 -0.006 0.000 0.220 87 G HA3 0.251 4.207 3.960 -0.006 0.000 0.220 87 G C 1.383 176.241 174.900 -0.069 0.000 1.111 87 G CA 2.506 47.561 45.100 -0.074 0.000 0.748 87 G HN 2.260 nan 8.290 nan 0.000 0.564 88 T N -4.818 109.698 114.554 -0.064 0.000 3.326 88 T HA 0.449 4.795 4.350 -0.006 0.000 0.302 88 T C 0.068 174.739 174.700 -0.049 0.000 0.908 88 T CA 0.489 62.559 62.100 -0.050 0.000 0.933 88 T CB 0.470 69.314 68.868 -0.040 0.000 1.194 88 T HN 0.208 nan 8.240 nan 0.000 0.585 89 S N 0.002 115.666 115.700 -0.060 0.000 2.619 89 S HA 0.535 5.001 4.470 -0.006 0.000 0.280 89 S C 0.545 175.105 174.600 -0.068 0.000 1.150 89 S CA -0.311 57.856 58.200 -0.055 0.000 0.978 89 S CB 1.962 65.133 63.200 -0.047 0.000 1.041 89 S HN 0.275 nan 8.310 nan 0.000 0.485 90 V N 5.087 124.966 119.914 -0.057 0.000 3.217 90 V HA 0.050 4.166 4.120 -0.006 0.000 0.264 90 V C 1.297 177.356 176.094 -0.058 0.000 1.135 90 V CA 1.397 63.658 62.300 -0.064 0.000 1.142 90 V CB -0.606 31.185 31.823 -0.052 0.000 0.754 90 V HN 0.858 nan 8.190 nan 0.000 0.484 91 N N 0.333 119.006 118.700 -0.045 0.000 2.459 91 N HA -0.008 4.728 4.740 -0.006 0.000 0.181 91 N C 0.675 176.169 175.510 -0.027 0.000 1.046 91 N CA 0.531 53.563 53.050 -0.030 0.000 0.904 91 N CB -0.101 38.375 38.487 -0.018 0.000 0.964 91 N HN 0.383 nan 8.380 nan 0.000 0.444 92 V N 2.087 121.966 119.914 -0.058 0.000 2.521 92 V HA -0.032 4.084 4.120 -0.006 0.000 0.286 92 V C 0.744 176.836 176.094 -0.004 0.000 1.034 92 V CA 0.142 62.405 62.300 -0.062 0.000 1.045 92 V CB -0.488 31.235 31.823 -0.167 0.000 0.974 92 V HN 0.559 nan 8.190 nan 0.000 0.480 93 H N 2.231 121.263 119.070 -0.064 0.000 2.861 93 H HA -0.236 4.315 4.556 -0.007 0.000 0.289 93 H C 1.961 177.242 175.328 -0.078 0.000 1.176 93 H CA 0.225 56.230 56.048 -0.072 0.000 1.146 93 H CB -1.016 28.714 29.762 -0.054 0.000 1.330 93 H HN 0.929 nan 8.280 nan 0.000 0.379 94 S N -0.310 115.413 115.700 0.038 0.000 2.392 94 S HA -0.279 4.187 4.470 -0.006 0.000 0.232 94 S C 2.274 176.863 174.600 -0.020 0.000 1.041 94 S CA 1.643 59.837 58.200 -0.009 0.000 1.026 94 S CB -0.342 62.851 63.200 -0.011 0.000 0.845 94 S HN 0.639 nan 8.310 nan 0.000 0.465 95 S N 1.984 117.674 115.700 -0.017 0.000 2.387 95 S HA 0.068 4.534 4.470 -0.006 0.000 0.226 95 S C 1.816 176.386 174.600 -0.050 0.000 1.026 95 S CA 0.842 59.022 58.200 -0.032 0.000 0.972 95 S CB -0.689 62.493 63.200 -0.029 0.000 0.814 95 S HN 0.439 nan 8.310 nan 0.000 0.477 96 L N 1.439 122.636 121.223 -0.043 0.000 2.095 96 L HA 0.265 4.601 4.340 -0.006 0.000 0.204 96 L C 2.606 179.455 176.870 -0.035 0.000 1.080 96 L CA 1.340 56.157 54.840 -0.040 0.000 0.759 96 L CB -0.457 41.587 42.059 -0.024 0.000 0.914 96 L HN 0.113 nan 8.230 nan 0.000 0.439 97 R N -0.233 120.249 120.500 -0.030 0.000 2.092 97 R HA -0.121 4.215 4.340 -0.006 0.000 0.231 97 R C 1.835 178.087 176.300 -0.080 0.000 1.119 97 R CA 1.341 57.399 56.100 -0.070 0.000 0.970 97 R CB -0.463 29.753 30.300 -0.140 0.000 0.864 97 R HN 0.446 nan 8.270 nan 0.000 0.440 98 D N 0.812 121.168 120.400 -0.073 0.000 2.104 98 D HA -0.166 4.470 4.640 -0.006 0.000 0.194 98 D C 1.902 178.136 176.300 -0.110 0.000 0.994 98 D CA 1.101 55.057 54.000 -0.073 0.000 0.830 98 D CB -0.124 40.645 40.800 -0.052 0.000 0.959 98 D HN 0.111 nan 8.370 nan 0.000 0.452 99 I N 0.728 121.199 120.570 -0.164 0.000 2.226 99 I HA -0.179 3.987 4.170 -0.006 0.000 0.245 99 I C 2.616 178.596 176.117 -0.229 0.000 1.100 99 I CA 0.680 61.815 61.300 -0.274 0.000 1.374 99 I CB -1.049 36.748 38.000 -0.339 0.000 1.057 99 I HN 0.060 nan 8.210 nan 0.000 0.413 100 L N 0.508 121.636 121.223 -0.158 0.000 2.131 100 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 100 L C 2.139 178.948 176.870 -0.100 0.000 1.092 100 L CA 1.547 56.309 54.840 -0.131 0.000 0.759 100 L CB -0.581 41.453 42.059 -0.042 0.000 0.903 100 L HN 0.376 nan 8.230 nan 0.000 0.435 101 N N -1.088 117.565 118.700 -0.079 0.000 2.171 101 N HA -0.212 4.524 4.740 -0.006 0.000 0.184 101 N C 1.845 177.341 175.510 -0.022 0.000 1.021 101 N CA 0.582 53.605 53.050 -0.044 0.000 0.854 101 N CB 0.001 38.460 38.487 -0.047 0.000 0.994 101 N HN 0.351 nan 8.380 nan 0.000 0.426 102 Q N 1.492 121.271 119.800 -0.035 0.000 2.046 102 Q HA -0.143 4.193 4.340 -0.006 0.000 0.200 102 Q C 2.099 178.142 176.000 0.072 0.000 0.975 102 Q CA 1.352 57.172 55.803 0.028 0.000 0.836 102 Q CB -0.041 28.721 28.738 0.041 0.000 0.896 102 Q HN 0.561 nan 8.270 nan 0.000 0.428 103 I N -1.495 119.041 120.570 -0.058 0.000 2.761 103 I HA -0.022 4.144 4.170 -0.006 0.000 0.261 103 I C 1.851 177.987 176.117 0.031 0.000 1.198 103 I CA 1.330 62.556 61.300 -0.122 0.000 1.482 103 I CB -0.346 37.139 38.000 -0.859 0.000 1.100 103 I HN 0.062 nan 8.210 nan 0.000 0.445 104 T N -2.318 112.242 114.554 0.010 0.000 3.065 104 T HA 0.214 4.561 4.350 -0.006 0.000 0.252 104 T C 0.850 175.615 174.700 0.107 0.000 1.099 104 T CA -0.242 61.917 62.100 0.098 0.000 1.063 104 T CB -0.209 68.695 68.868 0.059 0.000 0.948 104 T HN 0.222 nan 8.240 nan 0.000 0.506 105 K N 2.994 123.443 120.400 0.082 0.000 2.436 105 K HA 0.227 4.543 4.320 -0.006 0.000 0.275 105 K C -2.480 174.135 176.600 0.024 0.000 0.999 105 K CA -1.657 54.659 56.287 0.048 0.000 0.980 105 K CB 0.249 32.771 32.500 0.037 0.000 0.919 105 K HN 0.175 nan 8.250 nan 0.000 0.484 106 P HA -0.032 nan 4.420 nan 0.000 0.264 106 P C -1.231 176.019 177.300 -0.083 0.000 1.193 106 P CA 0.089 63.171 63.100 -0.030 0.000 0.763 106 P CB 0.298 31.989 31.700 -0.015 0.000 0.810 107 N N 0.593 119.199 118.700 -0.156 0.000 3.039 107 N HA 0.264 5.000 4.740 -0.006 0.000 0.257 107 N C -0.052 175.350 175.510 -0.180 0.000 1.497 107 N CA -0.772 52.163 53.050 -0.192 0.000 0.861 107 N CB 0.535 38.846 38.487 -0.294 0.000 1.479 107 N HN 0.186 nan 8.380 nan 0.000 0.547 108 D N -0.680 119.639 120.400 -0.135 0.000 2.354 108 D HA -0.037 4.599 4.640 -0.006 0.000 0.209 108 D C 1.246 177.510 176.300 -0.060 0.000 1.015 108 D CA 0.836 54.792 54.000 -0.073 0.000 0.867 108 D CB 0.088 40.868 40.800 -0.033 0.000 0.933 108 D HN 0.404 nan 8.370 nan 0.000 0.520 109 V N -2.549 117.314 119.914 -0.086 0.000 3.612 109 V HA 0.357 4.473 4.120 -0.006 0.000 0.268 109 V C 0.007 176.143 176.094 0.071 0.000 1.365 109 V CA -0.076 62.239 62.300 0.026 0.000 1.044 109 V CB -0.776 31.125 31.823 0.130 0.000 0.820 109 V HN 0.160 nan 8.190 nan 0.000 0.444 110 Y N -1.416 118.887 120.300 0.006 0.000 2.655 110 Y HA 0.855 5.401 4.550 -0.007 0.000 0.336 110 Y C -0.664 175.209 175.900 -0.045 0.000 1.154 110 Y CA -0.974 57.068 58.100 -0.096 0.000 1.055 110 Y CB 1.345 39.786 38.460 -0.033 0.000 1.295 110 Y HN -0.080 nan 8.280 nan 0.000 0.465 111 S N 1.496 117.223 115.700 0.046 0.000 2.647 111 S HA 0.727 5.193 4.470 -0.006 0.000 0.300 111 S C -1.997 172.680 174.600 0.128 0.000 1.129 111 S CA -0.478 57.776 58.200 0.089 0.000 1.029 111 S CB 0.018 63.189 63.200 -0.049 0.000 1.007 111 S HN 0.480 nan 8.310 nan 0.000 0.484 112 F N 2.508 122.648 119.950 0.317 0.000 2.443 112 F HA 0.553 5.076 4.527 -0.006 0.000 0.335 112 F C 0.694 176.604 175.800 0.183 0.000 1.104 112 F CA -0.558 57.631 58.000 0.314 0.000 1.013 112 F CB 2.199 41.401 39.000 0.336 0.000 1.136 112 F HN 0.394 nan 8.300 nan 0.000 0.470 113 S N 3.811 119.719 115.700 0.346 0.000 2.530 113 S HA 0.554 5.020 4.470 -0.006 0.000 0.322 113 S C -1.261 173.465 174.600 0.209 0.000 1.085 113 S CA -0.466 57.853 58.200 0.199 0.000 1.096 113 S CB 1.164 64.418 63.200 0.090 0.000 0.988 113 S HN 0.458 nan 8.310 nan 0.000 0.466 114 L N 3.895 125.223 121.223 0.175 0.000 2.305 114 L HA 0.787 5.123 4.340 -0.006 0.000 0.284 114 L C -0.369 176.560 176.870 0.098 0.000 1.013 114 L CA -0.420 54.518 54.840 0.164 0.000 0.819 114 L CB 0.942 43.106 42.059 0.174 0.000 1.227 114 L HN 0.675 nan 8.230 nan 0.000 0.417 115 A N 3.689 126.545 122.820 0.061 0.000 2.511 115 A HA 0.682 4.998 4.320 -0.006 0.000 0.340 115 A C -0.426 177.337 177.584 0.299 0.000 1.396 115 A CA -0.295 51.727 52.037 -0.025 0.000 0.887 115 A CB 0.387 19.176 19.000 -0.353 0.000 1.145 115 A HN 0.641 nan 8.150 nan 0.000 0.497 116 S N 2.333 118.304 115.700 0.452 0.000 2.647 116 S HA 0.764 5.230 4.470 -0.006 0.000 0.300 116 S C -0.596 174.205 174.600 0.336 0.000 1.129 116 S CA -0.601 57.826 58.200 0.377 0.000 1.029 116 S CB 0.765 64.110 63.200 0.240 0.000 1.007 116 S HN 0.856 nan 8.310 nan 0.000 0.484 117 R N 3.804 124.465 120.500 0.269 0.000 2.643 117 R HA 0.546 4.882 4.340 -0.006 0.000 0.269 117 R C -1.815 174.522 176.300 0.061 0.000 1.037 117 R CA -0.663 55.451 56.100 0.023 0.000 0.894 117 R CB 1.138 31.261 30.300 -0.295 0.000 1.238 117 R HN 0.630 nan 8.270 nan 0.000 0.459 118 L N 4.311 125.513 121.223 -0.034 0.000 2.264 118 L HA 0.425 4.762 4.340 -0.006 0.000 0.289 118 L C -0.933 175.882 176.870 -0.092 0.000 1.044 118 L CA -0.683 54.180 54.840 0.038 0.000 0.807 118 L CB 0.911 43.001 42.059 0.052 0.000 1.192 118 L HN 0.564 nan 8.230 nan 0.000 0.425 119 Y N 2.499 122.850 120.300 0.086 0.000 2.383 119 Y HA 0.500 5.046 4.550 -0.007 0.000 0.344 119 Y C 0.554 176.615 175.900 0.268 0.000 0.986 119 Y CA -0.376 57.800 58.100 0.127 0.000 1.175 119 Y CB 1.197 39.779 38.460 0.204 0.000 1.152 119 Y HN 0.592 nan 8.280 nan 0.000 0.511 120 A N 3.219 126.206 122.820 0.278 0.000 2.342 120 A HA 0.431 4.747 4.320 -0.006 0.000 0.323 120 A C -0.286 177.495 177.584 0.329 0.000 1.125 120 A CA -0.928 51.288 52.037 0.299 0.000 0.785 120 A CB 0.764 19.842 19.000 0.131 0.000 1.221 120 A HN 0.598 nan 8.150 nan 0.000 0.463 121 E N 1.418 121.951 120.200 0.555 0.000 2.529 121 E HA -0.090 4.257 4.350 -0.006 0.000 0.259 121 E C 1.186 177.949 176.600 0.271 0.000 0.966 121 E CA 0.620 57.306 56.400 0.476 0.000 0.937 121 E CB 0.588 30.675 29.700 0.646 0.000 0.923 121 E HN 0.811 nan 8.360 nan 0.000 0.468 122 E N 4.548 124.798 120.200 0.084 0.000 2.150 122 E HA -0.265 4.081 4.350 -0.006 0.000 0.193 122 E C 1.432 178.061 176.600 0.048 0.000 0.985 122 E CA 1.006 57.433 56.400 0.045 0.000 0.814 122 E CB -0.199 29.494 29.700 -0.010 0.000 0.752 122 E HN 0.355 nan 8.360 nan 0.000 0.466 123 R N 1.012 121.515 120.500 0.005 0.000 2.159 123 R HA -0.135 4.201 4.340 -0.006 0.000 0.237 123 R C 0.055 176.311 176.300 -0.073 0.000 1.131 123 R CA 0.887 56.940 56.100 -0.078 0.000 0.982 123 R CB -1.654 28.555 30.300 -0.152 0.000 0.868 123 R HN 0.222 nan 8.270 nan 0.000 0.453 124 Y N 2.639 122.961 120.300 0.035 0.000 2.377 124 Y HA 0.302 4.847 4.550 -0.008 0.000 0.330 124 Y C -1.768 174.140 175.900 0.014 0.000 1.108 124 Y CA -3.029 55.086 58.100 0.025 0.000 1.308 124 Y CB 0.257 38.735 38.460 0.030 0.000 1.216 124 Y HN 0.078 nan 8.280 nan 0.000 0.518 125 P HA 0.202 nan 4.420 nan 0.000 0.285 125 P C -0.757 176.590 177.300 0.077 0.000 1.259 125 P CA -0.076 63.075 63.100 0.086 0.000 0.794 125 P CB 1.362 33.095 31.700 0.054 0.000 0.940 126 I N 3.788 124.394 120.570 0.061 0.000 2.377 126 I HA 0.241 4.407 4.170 -0.006 0.000 0.293 126 I C 1.001 177.148 176.117 0.050 0.000 0.987 126 I CA -1.204 60.130 61.300 0.056 0.000 1.185 126 I CB 0.982 39.028 38.000 0.078 0.000 1.341 126 I HN 0.243 nan 8.210 nan 0.000 0.455 127 L N 8.435 129.684 121.223 0.044 0.000 2.660 127 L HA -0.012 4.324 4.340 -0.006 0.000 0.272 127 L C -0.753 176.161 176.870 0.073 0.000 1.194 127 L CA -0.798 54.071 54.840 0.048 0.000 0.945 127 L CB -0.039 42.040 42.059 0.033 0.000 1.212 127 L HN 0.372 nan 8.230 nan 0.000 0.490 128 P HA -0.240 nan 4.420 nan 0.000 0.217 128 P C 1.100 178.417 177.300 0.028 0.000 1.151 128 P CA 1.660 64.776 63.100 0.027 0.000 0.849 128 P CB 0.088 31.796 31.700 0.012 0.000 0.787 129 E N -1.795 118.427 120.200 0.038 0.000 2.442 129 E HA -0.131 4.215 4.350 -0.006 0.000 0.195 129 E C 1.988 178.627 176.600 0.064 0.000 1.030 129 E CA -0.027 56.390 56.400 0.028 0.000 0.869 129 E CB -1.813 27.896 29.700 0.015 0.000 0.857 129 E HN 0.427 nan 8.360 nan 0.000 0.505 130 Y N 0.818 121.096 120.300 -0.037 0.000 2.314 130 Y HA 0.281 4.829 4.550 -0.004 0.000 0.294 130 Y C 2.060 177.939 175.900 -0.035 0.000 1.119 130 Y CA 1.193 59.270 58.100 -0.039 0.000 1.179 130 Y CB -0.109 38.326 38.460 -0.042 0.000 1.025 130 Y HN 0.117 nan 8.280 nan 0.000 0.541 131 L N 0.616 121.855 121.223 0.027 0.000 2.189 131 L HA -0.274 4.062 4.340 -0.006 0.000 0.214 131 L C 2.368 179.150 176.870 -0.146 0.000 1.097 131 L CA 1.977 56.770 54.840 -0.078 0.000 0.764 131 L CB -0.419 41.633 42.059 -0.012 0.000 0.900 131 L HN 0.460 nan 8.230 nan 0.000 0.436 132 Q N -1.295 118.439 119.800 -0.109 0.000 2.163 132 Q HA -0.142 4.194 4.340 -0.006 0.000 0.198 132 Q C 2.332 178.250 176.000 -0.137 0.000 0.954 132 Q CA 1.559 57.303 55.803 -0.098 0.000 0.851 132 Q CB -1.205 27.496 28.738 -0.062 0.000 0.928 132 Q HN 0.395 nan 8.270 nan 0.000 0.459 133 C N -0.283 118.915 119.300 -0.170 0.000 2.436 133 C HA -0.030 4.426 4.460 -0.006 0.000 0.277 133 C C 2.503 177.352 174.990 -0.235 0.000 1.241 133 C CA 1.016 59.919 59.018 -0.191 0.000 1.721 133 C CB -0.990 26.644 27.740 -0.177 0.000 2.043 133 C HN 0.523 nan 8.230 nan 0.000 0.472 134 V N 2.430 122.125 119.914 -0.365 0.000 2.667 134 V HA -0.115 4.001 4.120 -0.006 0.000 0.252 134 V C 2.570 178.584 176.094 -0.133 0.000 1.065 134 V CA 2.581 64.707 62.300 -0.290 0.000 1.083 134 V CB -0.526 30.905 31.823 -0.654 0.000 0.692 134 V HN 0.842 nan 8.190 nan 0.000 0.468 135 K N 1.238 121.545 120.400 -0.155 0.000 2.031 135 K HA 0.012 4.328 4.320 -0.006 0.000 0.205 135 K C 2.033 178.576 176.600 -0.095 0.000 1.049 135 K CA 2.037 58.264 56.287 -0.099 0.000 0.939 135 K CB -1.256 31.191 32.500 -0.089 0.000 0.717 135 K HN 0.376 nan 8.250 nan 0.000 0.438 136 E N 1.807 121.936 120.200 -0.119 0.000 2.070 136 E HA -0.113 4.233 4.350 -0.006 0.000 0.197 136 E C 2.108 178.602 176.600 -0.177 0.000 1.004 136 E CA 2.100 58.423 56.400 -0.129 0.000 0.805 136 E CB -0.897 28.723 29.700 -0.133 0.000 0.744 136 E HN 0.429 nan 8.360 nan 0.000 0.451 137 L N -2.437 118.638 121.223 -0.246 0.000 2.316 137 L HA 0.250 4.586 4.340 -0.006 0.000 0.207 137 L C 0.376 176.847 176.870 -0.666 0.000 1.070 137 L CA 0.025 54.568 54.840 -0.495 0.000 0.820 137 L CB 0.348 42.024 42.059 -0.638 0.000 0.992 137 L HN 0.288 nan 8.230 nan 0.000 0.466 138 Y N -0.528 119.725 120.300 -0.079 0.000 2.446 138 Y HA 0.499 5.044 4.550 -0.007 0.000 0.338 138 Y C 0.217 176.101 175.900 -0.026 0.000 1.055 138 Y CA -0.886 57.190 58.100 -0.040 0.000 1.101 138 Y CB 1.243 39.683 38.460 -0.034 0.000 1.221 138 Y HN -0.137 nan 8.280 nan 0.000 0.460 139 R N 0.133 120.734 120.500 0.168 0.000 2.486 139 R HA 0.563 4.899 4.340 -0.006 0.000 0.286 139 R C 0.728 177.139 176.300 0.185 0.000 0.999 139 R CA 0.690 56.874 56.100 0.139 0.000 0.993 139 R CB 0.859 31.238 30.300 0.132 0.000 1.084 139 R HN 0.957 nan 8.270 nan 0.000 0.487 140 G N 2.028 110.922 108.800 0.158 0.000 2.729 140 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.216 140 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.216 140 G C 0.781 175.627 174.900 -0.091 0.000 1.252 140 G CA 0.056 45.220 45.100 0.106 0.000 0.751 140 G HN 1.274 nan 8.290 nan 0.000 0.527 141 G N 1.314 110.103 108.800 -0.019 0.000 2.684 141 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.342 141 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.342 141 G C 0.367 175.185 174.900 -0.137 0.000 1.316 141 G CA 1.336 46.393 45.100 -0.071 0.000 0.994 141 G HN 1.824 nan 8.290 nan 0.000 0.541 142 L N 0.845 121.975 121.223 -0.154 0.000 2.346 142 L HA 0.871 5.207 4.340 -0.006 0.000 0.276 142 L C -0.782 175.944 176.870 -0.240 0.000 1.006 142 L CA -0.562 54.188 54.840 -0.151 0.000 0.817 142 L CB 1.649 43.714 42.059 0.009 0.000 1.272 142 L HN 0.805 nan 8.230 nan 0.000 0.421 143 E N 6.765 126.748 120.200 -0.363 0.000 2.241 143 E HA 0.597 4.944 4.350 -0.006 0.000 0.263 143 E C -2.651 173.809 176.600 -0.233 0.000 0.882 143 E CA -1.979 54.184 56.400 -0.395 0.000 0.769 143 E CB 2.139 31.356 29.700 -0.805 0.000 1.185 143 E HN 0.377 nan 8.360 nan 0.000 0.415 144 P HA 0.354 nan 4.420 nan 0.000 0.277 144 P C -0.726 176.528 177.300 -0.076 0.000 1.240 144 P CA -0.349 62.717 63.100 -0.056 0.000 0.798 144 P CB 1.178 32.861 31.700 -0.029 0.000 0.979 145 I N 1.029 121.520 120.570 -0.132 0.000 2.908 145 I HA 0.282 4.448 4.170 -0.006 0.000 0.300 145 I C -1.239 174.668 176.117 -0.351 0.000 1.385 145 I CA -0.921 60.224 61.300 -0.258 0.000 1.004 145 I CB 2.494 40.303 38.000 -0.318 0.000 1.309 145 I HN 0.098 nan 8.210 nan 0.000 0.449 146 N N 4.854 123.393 118.700 -0.269 0.000 2.521 146 N HA 0.286 5.023 4.740 -0.006 0.000 0.236 146 N C -0.036 175.374 175.510 -0.166 0.000 1.067 146 N CA 0.023 52.977 53.050 -0.160 0.000 0.939 146 N CB 0.139 38.589 38.487 -0.062 0.000 1.201 146 N HN 0.419 nan 8.380 nan 0.000 0.511 147 F N 0.234 120.218 119.950 0.056 0.000 2.335 147 F HA -0.022 4.500 4.527 -0.007 0.000 0.296 147 F C 2.410 178.230 175.800 0.034 0.000 1.091 147 F CA 0.316 58.344 58.000 0.048 0.000 1.399 147 F CB -0.730 38.311 39.000 0.069 0.000 1.067 147 F HN 0.431 nan 8.300 nan 0.000 0.520 148 Q N 1.416 121.333 119.800 0.194 0.000 2.561 148 Q HA 0.103 4.440 4.340 -0.006 0.000 0.217 148 Q C 1.476 177.520 176.000 0.075 0.000 0.980 148 Q CA 0.381 56.251 55.803 0.113 0.000 0.927 148 Q CB -1.292 27.484 28.738 0.063 0.000 0.980 148 Q HN 0.367 nan 8.270 nan 0.000 0.525 149 A N 0.159 123.008 122.820 0.049 0.000 3.377 149 A HA 0.272 4.588 4.320 -0.006 0.000 0.273 149 A C 1.797 179.420 177.584 0.065 0.000 2.138 149 A CA 0.753 52.816 52.037 0.042 0.000 1.508 149 A CB -1.370 17.640 19.000 0.018 0.000 0.806 149 A HN 0.799 nan 8.150 nan 0.000 0.576 150 A N 0.740 123.623 122.820 0.106 0.000 1.892 150 A HA -0.241 4.075 4.320 -0.006 0.000 0.218 150 A C 1.829 179.481 177.584 0.113 0.000 1.188 150 A CA 2.156 54.288 52.037 0.159 0.000 0.631 150 A CB -0.502 18.577 19.000 0.132 0.000 0.822 150 A HN 0.616 nan 8.150 nan 0.000 0.447 151 D N -1.990 118.451 120.400 0.069 0.000 2.269 151 D HA -0.073 4.563 4.640 -0.006 0.000 0.208 151 D C 2.071 178.394 176.300 0.039 0.000 0.963 151 D CA 1.110 55.139 54.000 0.049 0.000 0.864 151 D CB 0.011 40.833 40.800 0.036 0.000 0.936 151 D HN 0.504 nan 8.370 nan 0.000 0.505 152 Q N 0.010 119.830 119.800 0.035 0.000 2.049 152 Q HA 0.039 4.375 4.340 -0.006 0.000 0.198 152 Q C 1.905 177.911 176.000 0.009 0.000 0.971 152 Q CA 1.706 57.521 55.803 0.019 0.000 0.833 152 Q CB -0.406 28.338 28.738 0.010 0.000 0.896 152 Q HN 0.207 nan 8.270 nan 0.000 0.434 153 A N 0.507 123.336 122.820 0.016 0.000 1.972 153 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 153 A C 2.123 179.703 177.584 -0.007 0.000 1.169 153 A CA 1.621 53.639 52.037 -0.031 0.000 0.635 153 A CB -0.606 18.370 19.000 -0.041 0.000 0.810 153 A HN 0.401 nan 8.150 nan 0.000 0.446 154 R N -0.167 120.363 120.500 0.050 0.000 2.148 154 R HA -0.121 4.215 4.340 -0.006 0.000 0.223 154 R C 2.095 178.400 176.300 0.008 0.000 1.088 154 R CA 1.517 57.640 56.100 0.038 0.000 0.985 154 R CB -0.191 30.140 30.300 0.051 0.000 0.880 154 R HN 0.744 nan 8.270 nan 0.000 0.451 155 E N 0.112 120.320 120.200 0.012 0.000 2.112 155 E HA -0.146 4.200 4.350 -0.006 0.000 0.190 155 E C 1.762 178.375 176.600 0.021 0.000 0.979 155 E CA 0.458 56.869 56.400 0.018 0.000 0.814 155 E CB 0.140 29.852 29.700 0.021 0.000 0.762 155 E HN 0.240 nan 8.360 nan 0.000 0.460 156 L N 1.165 122.390 121.223 0.002 0.000 1.994 156 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 156 L C 2.524 179.414 176.870 0.034 0.000 1.071 156 L CA 1.465 56.318 54.840 0.021 0.000 0.745 156 L CB -0.959 41.095 42.059 -0.009 0.000 0.892 156 L HN 0.339 nan 8.230 nan 0.000 0.431 157 I N 0.070 120.570 120.570 -0.116 0.000 2.099 157 I HA -0.359 3.807 4.170 -0.006 0.000 0.239 157 I C 2.217 178.382 176.117 0.080 0.000 1.066 157 I CA 1.331 62.513 61.300 -0.197 0.000 1.324 157 I CB -0.467 37.280 38.000 -0.422 0.000 1.037 157 I HN 0.336 nan 8.210 nan 0.000 0.401 158 N N 0.610 119.338 118.700 0.046 0.000 2.137 158 N HA -0.184 4.552 4.740 -0.006 0.000 0.190 158 N C 1.990 177.551 175.510 0.084 0.000 1.017 158 N CA 1.919 55.008 53.050 0.065 0.000 0.859 158 N CB -0.429 38.081 38.487 0.038 0.000 1.002 158 N HN 0.448 nan 8.380 nan 0.000 0.428 159 S N -1.357 114.404 115.700 0.102 0.000 2.478 159 S HA -0.046 4.420 4.470 -0.006 0.000 0.222 159 S C 1.842 176.529 174.600 0.146 0.000 1.008 159 S CA -0.018 58.238 58.200 0.094 0.000 0.928 159 S CB -0.402 62.844 63.200 0.077 0.000 0.781 159 S HN 0.512 nan 8.310 nan 0.000 0.518 160 W N 2.484 123.817 121.300 0.055 0.000 2.378 160 W HA -0.011 4.645 4.660 -0.005 0.000 0.313 160 W C 1.957 178.529 176.519 0.088 0.000 1.197 160 W CA 1.352 58.754 57.345 0.095 0.000 1.304 160 W CB -0.721 28.846 29.460 0.179 0.000 1.148 160 W HN 0.105 nan 8.180 nan 0.000 0.494 161 V N 1.107 121.036 119.914 0.025 0.000 2.252 161 V HA -0.387 3.729 4.120 -0.006 0.000 0.249 161 V C 2.316 178.306 176.094 -0.172 0.000 1.056 161 V CA 2.589 64.796 62.300 -0.155 0.000 1.022 161 V CB -1.220 30.638 31.823 0.059 0.000 0.641 161 V HN 0.385 nan 8.190 nan 0.000 0.445 162 E N -0.201 119.955 120.200 -0.074 0.000 2.051 162 E HA -0.224 4.123 4.350 -0.006 0.000 0.192 162 E C 2.376 178.916 176.600 -0.100 0.000 0.991 162 E CA 1.604 57.961 56.400 -0.071 0.000 0.799 162 E CB -0.236 29.445 29.700 -0.031 0.000 0.748 162 E HN 0.513 nan 8.360 nan 0.000 0.449 163 S N 0.170 115.808 115.700 -0.103 0.000 2.374 163 S HA -0.162 4.304 4.470 -0.006 0.000 0.227 163 S C 1.829 176.320 174.600 -0.182 0.000 1.037 163 S CA 1.247 59.379 58.200 -0.113 0.000 1.024 163 S CB -0.142 63.012 63.200 -0.076 0.000 0.861 163 S HN 0.339 nan 8.310 nan 0.000 0.456 164 Q N 0.144 119.741 119.800 -0.338 0.000 2.435 164 Q HA 0.030 4.366 4.340 -0.006 0.000 0.207 164 Q C 1.552 177.430 176.000 -0.204 0.000 0.956 164 Q CA 0.975 56.572 55.803 -0.342 0.000 0.917 164 Q CB -0.131 28.209 28.738 -0.664 0.000 0.997 164 Q HN 0.736 nan 8.270 nan 0.000 0.497 165 T N -3.956 110.494 114.554 -0.173 0.000 3.215 165 T HA 0.213 4.559 4.350 -0.006 0.000 0.271 165 T C 0.050 174.687 174.700 -0.105 0.000 1.012 165 T CA -0.329 61.704 62.100 -0.113 0.000 0.899 165 T CB -0.272 68.537 68.868 -0.098 0.000 1.089 165 T HN 0.252 nan 8.240 nan 0.000 0.552 166 N N 0.907 119.549 118.700 -0.096 0.000 2.725 166 N HA -0.182 4.554 4.740 -0.006 0.000 0.249 166 N C 0.997 176.454 175.510 -0.087 0.000 1.103 166 N CA 0.795 53.796 53.050 -0.083 0.000 0.707 166 N CB -1.392 37.050 38.487 -0.074 0.000 1.043 166 N HN 0.932 nan 8.380 nan 0.000 0.553 167 G N -1.466 107.282 108.800 -0.087 0.000 2.159 167 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.256 167 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.256 167 G C 0.838 175.680 174.900 -0.098 0.000 0.977 167 G CA 0.478 45.533 45.100 -0.076 0.000 0.652 167 G HN 0.458 nan 8.290 nan 0.000 0.531 168 I N 0.092 120.580 120.570 -0.137 0.000 2.400 168 I HA 0.242 4.408 4.170 -0.006 0.000 0.248 168 I C 1.357 177.383 176.117 -0.151 0.000 1.109 168 I CA 0.766 61.939 61.300 -0.211 0.000 1.425 168 I CB 0.066 37.836 38.000 -0.384 0.000 1.094 168 I HN 0.154 nan 8.210 nan 0.000 0.425 169 I N 2.356 122.865 120.570 -0.103 0.000 2.291 169 I HA 0.198 4.364 4.170 -0.006 0.000 0.290 169 I C -0.057 176.042 176.117 -0.029 0.000 1.050 169 I CA -0.121 61.153 61.300 -0.044 0.000 1.245 169 I CB 0.302 38.294 38.000 -0.014 0.000 1.405 169 I HN 0.088 nan 8.210 nan 0.000 0.478 170 R N 5.273 125.763 120.500 -0.017 0.000 2.604 170 R HA 0.386 4.723 4.340 -0.006 0.000 0.287 170 R C -0.111 176.192 176.300 0.006 0.000 0.970 170 R CA -1.031 55.065 56.100 -0.006 0.000 0.946 170 R CB 0.952 31.246 30.300 -0.010 0.000 1.127 170 R HN 0.519 nan 8.270 nan 0.000 0.473 171 N N 0.562 119.270 118.700 0.013 0.000 2.699 171 N HA -0.175 4.561 4.740 -0.006 0.000 0.256 171 N C 0.832 176.354 175.510 0.021 0.000 0.993 171 N CA 0.488 53.548 53.050 0.017 0.000 0.759 171 N CB -1.041 37.453 38.487 0.011 0.000 0.906 171 N HN 0.449 nan 8.380 nan 0.000 0.541 172 V N -0.142 119.791 119.914 0.032 0.000 2.255 172 V HA -0.134 3.982 4.120 -0.006 0.000 0.247 172 V C 1.256 177.375 176.094 0.041 0.000 1.051 172 V CA 1.568 63.893 62.300 0.042 0.000 1.018 172 V CB 0.072 31.935 31.823 0.067 0.000 0.641 172 V HN 0.444 nan 8.190 nan 0.000 0.445 173 L N 1.467 122.714 121.223 0.041 0.000 2.265 173 L HA 0.279 4.615 4.340 -0.006 0.000 0.288 173 L C 0.284 177.168 176.870 0.022 0.000 1.058 173 L CA -0.366 54.493 54.840 0.032 0.000 0.809 173 L CB 1.308 43.387 42.059 0.034 0.000 1.179 173 L HN 0.353 nan 8.230 nan 0.000 0.429 174 Q N 2.805 122.614 119.800 0.016 0.000 2.368 174 Q HA 0.425 4.761 4.340 -0.006 0.000 0.237 174 Q C -2.575 173.432 176.000 0.012 0.000 0.987 174 Q CA -2.055 53.755 55.803 0.012 0.000 0.896 174 Q CB -0.261 28.482 28.738 0.007 0.000 1.241 174 Q HN 0.439 nan 8.270 nan 0.000 0.485 175 P HA 0.128 nan 4.420 nan 0.000 0.269 175 P C -0.265 177.040 177.300 0.009 0.000 1.209 175 P CA 0.331 63.439 63.100 0.013 0.000 0.776 175 P CB 0.374 32.081 31.700 0.012 0.000 0.876 176 S N 0.257 115.963 115.700 0.010 0.000 3.559 176 S HA -0.158 4.308 4.470 -0.006 0.000 0.369 176 S C 1.019 175.618 174.600 -0.002 0.000 0.987 176 S CA 1.130 59.334 58.200 0.006 0.000 1.187 176 S CB -1.931 61.273 63.200 0.006 0.000 0.914 176 S HN 0.767 nan 8.310 nan 0.000 0.480 177 S N -1.500 114.198 115.700 -0.003 0.000 2.523 177 S HA 0.422 4.888 4.470 -0.006 0.000 0.217 177 S C 0.479 175.057 174.600 -0.037 0.000 0.996 177 S CA 0.306 58.496 58.200 -0.016 0.000 0.921 177 S CB 0.326 63.521 63.200 -0.007 0.000 0.829 177 S HN 0.956 nan 8.310 nan 0.000 0.495 178 V N -1.656 118.243 119.914 -0.025 0.000 2.735 178 V HA 0.568 4.684 4.120 -0.006 0.000 0.310 178 V C 0.626 176.717 176.094 -0.004 0.000 1.061 178 V CA -0.935 61.332 62.300 -0.055 0.000 0.913 178 V CB 1.544 33.357 31.823 -0.016 0.000 1.005 178 V HN 0.159 nan 8.190 nan 0.000 0.428 179 Q N -0.171 119.651 119.800 0.037 0.000 1.969 179 Q HA -0.249 4.087 4.340 -0.006 0.000 0.168 179 Q C 0.918 176.927 176.000 0.015 0.000 0.645 179 Q CA 2.222 58.045 55.803 0.034 0.000 1.564 179 Q CB -1.837 26.913 28.738 0.019 0.000 1.875 179 Q HN 1.067 nan 8.270 nan 0.000 0.719 180 T N 0.454 114.965 114.554 -0.072 0.000 2.905 180 T HA 0.198 4.544 4.350 -0.006 0.000 0.299 180 T C 1.268 175.881 174.700 -0.146 0.000 1.024 180 T CA 0.476 62.418 62.100 -0.263 0.000 1.151 180 T CB 1.127 69.573 68.868 -0.703 0.000 0.987 180 T HN 0.430 nan 8.240 nan 0.000 0.535 181 A N 3.895 126.672 122.820 -0.071 0.000 1.884 181 A HA 0.492 4.809 4.320 -0.006 0.000 0.212 181 A C 0.808 178.432 177.584 0.067 0.000 1.265 181 A CA 0.364 52.457 52.037 0.093 0.000 0.626 181 A CB 0.138 19.108 19.000 -0.051 0.000 0.943 181 A HN 0.752 nan 8.150 nan 0.000 0.466 182 M N -0.067 119.501 119.600 -0.052 0.000 2.322 182 M HA 0.541 5.017 4.480 -0.006 0.000 0.286 182 M C -2.324 173.998 176.300 0.037 0.000 1.111 182 M CA -0.394 54.947 55.300 0.068 0.000 0.941 182 M CB 2.277 34.881 32.600 0.006 0.000 1.671 182 M HN -0.021 nan 8.290 nan 0.000 0.470 183 V N 5.324 125.336 119.914 0.164 0.000 2.417 183 V HA 0.476 4.592 4.120 -0.006 0.000 0.291 183 V C -0.693 175.543 176.094 0.236 0.000 1.024 183 V CA -0.752 61.643 62.300 0.158 0.000 0.861 183 V CB 1.790 33.705 31.823 0.153 0.000 0.985 183 V HN 0.846 nan 8.190 nan 0.000 0.436 184 L N 6.414 127.753 121.223 0.193 0.000 2.264 184 L HA 0.676 5.012 4.340 -0.006 0.000 0.289 184 L C -0.899 176.110 176.870 0.232 0.000 1.044 184 L CA -0.124 54.841 54.840 0.207 0.000 0.807 184 L CB 1.289 43.456 42.059 0.181 0.000 1.192 184 L HN 0.453 nan 8.230 nan 0.000 0.425 185 V N 5.562 125.645 119.914 0.282 0.000 2.495 185 V HA 0.458 4.574 4.120 -0.006 0.000 0.298 185 V C -0.418 175.860 176.094 0.307 0.000 1.031 185 V CA -0.692 61.788 62.300 0.299 0.000 0.871 185 V CB 1.831 33.861 31.823 0.345 0.000 0.988 185 V HN 0.842 nan 8.190 nan 0.000 0.432 186 N N 3.329 122.197 118.700 0.280 0.000 2.594 186 N HA 0.598 5.334 4.740 -0.006 0.000 0.280 186 N C -1.184 174.477 175.510 0.251 0.000 1.156 186 N CA -0.086 53.143 53.050 0.297 0.000 0.831 186 N CB 1.889 40.569 38.487 0.320 0.000 1.379 186 N HN 0.805 nan 8.380 nan 0.000 0.536 187 A N 3.803 126.738 122.820 0.192 0.000 2.371 187 A HA 0.775 5.091 4.320 -0.006 0.000 0.311 187 A C -1.125 176.543 177.584 0.139 0.000 1.068 187 A CA -0.670 51.429 52.037 0.103 0.000 0.744 187 A CB 1.311 20.356 19.000 0.074 0.000 1.239 187 A HN 0.646 nan 8.150 nan 0.000 0.435 188 I N 2.242 122.908 120.570 0.160 0.000 2.607 188 I HA 0.584 4.750 4.170 -0.006 0.000 0.290 188 I C -1.589 174.723 176.117 0.326 0.000 1.129 188 I CA -0.701 60.768 61.300 0.281 0.000 1.042 188 I CB 2.065 40.291 38.000 0.376 0.000 1.242 188 I HN 0.422 nan 8.210 nan 0.000 0.421 189 V N 7.260 127.354 119.914 0.299 0.000 2.513 189 V HA 0.542 4.658 4.120 -0.006 0.000 0.299 189 V C -0.831 175.428 176.094 0.275 0.000 1.035 189 V CA -0.616 61.838 62.300 0.257 0.000 0.889 189 V CB 1.664 33.543 31.823 0.094 0.000 0.988 189 V HN 0.553 nan 8.190 nan 0.000 0.440 190 F N 4.314 124.245 119.950 -0.033 0.000 2.565 190 F HA 0.859 5.382 4.527 -0.006 0.000 0.313 190 F C -0.717 174.909 175.800 -0.291 0.000 1.091 190 F CA -0.890 56.903 58.000 -0.346 0.000 0.915 190 F CB 1.979 40.652 39.000 -0.546 0.000 1.208 190 F HN 0.422 nan 8.300 nan 0.000 0.453 191 K N 3.193 122.843 120.400 -1.251 0.000 2.535 191 K HA 0.739 5.055 4.320 -0.006 0.000 0.251 191 K C -1.106 174.720 176.600 -1.289 0.000 0.942 191 K CA -0.430 55.206 56.287 -1.086 0.000 0.798 191 K CB 1.933 34.145 32.500 -0.480 0.000 1.267 191 K HN 0.979 nan 8.250 nan 0.000 0.434 192 G N 2.740 110.862 108.800 -1.131 0.000 2.642 192 G HA2 0.574 4.530 3.960 -0.006 0.000 0.293 192 G HA3 0.574 4.530 3.960 -0.006 0.000 0.293 192 G C -1.436 173.332 174.900 -0.220 0.000 1.341 192 G CA -0.805 43.943 45.100 -0.587 0.000 0.916 192 G HN 0.449 nan 8.290 nan 0.000 0.474 193 L N 0.489 121.716 121.223 0.007 0.000 2.312 193 L HA 0.370 4.706 4.340 -0.006 0.000 0.281 193 L C -0.068 176.928 176.870 0.210 0.000 1.070 193 L CA -0.735 54.133 54.840 0.047 0.000 0.805 193 L CB 1.243 43.365 42.059 0.105 0.000 1.174 193 L HN 0.630 nan 8.230 nan 0.000 0.434 194 W N 1.713 123.149 121.300 0.228 0.000 2.187 194 W HA -0.052 4.604 4.660 -0.006 0.000 0.348 194 W C 1.466 178.047 176.519 0.104 0.000 1.282 194 W CA -0.307 57.096 57.345 0.096 0.000 1.271 194 W CB 0.396 29.884 29.460 0.047 0.000 1.170 194 W HN 0.583 nan 8.180 nan 0.000 0.583 195 E N 1.502 121.922 120.200 0.367 0.000 2.031 195 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 195 E C 0.210 176.888 176.600 0.130 0.000 0.994 195 E CA 1.563 58.085 56.400 0.203 0.000 0.800 195 E CB 0.080 29.867 29.700 0.147 0.000 0.752 195 E HN 0.006 nan 8.360 nan 0.000 0.447 196 K N 0.849 121.305 120.400 0.094 0.000 2.316 196 K HA 0.486 4.802 4.320 -0.006 0.000 0.267 196 K C -0.737 175.834 176.600 -0.049 0.000 1.025 196 K CA -0.292 55.978 56.287 -0.027 0.000 0.896 196 K CB 1.394 33.812 32.500 -0.136 0.000 1.124 196 K HN 0.199 nan 8.250 nan 0.000 0.451 197 A N 3.652 126.491 122.820 0.032 0.000 2.407 197 A HA 0.425 4.741 4.320 -0.006 0.000 0.248 197 A C -0.397 177.164 177.584 -0.038 0.000 1.082 197 A CA -0.184 51.929 52.037 0.128 0.000 0.785 197 A CB -0.071 19.013 19.000 0.140 0.000 1.020 197 A HN 0.519 nan 8.150 nan 0.000 0.489 198 F N 1.005 120.964 119.950 0.015 0.000 2.389 198 F HA 0.300 4.823 4.527 -0.006 0.000 0.337 198 F C 1.017 176.828 175.800 0.018 0.000 1.112 198 F CA 0.227 58.210 58.000 -0.028 0.000 1.192 198 F CB 1.000 39.975 39.000 -0.042 0.000 1.185 198 F HN 0.446 nan 8.300 nan 0.000 0.552 199 K N 1.837 122.344 120.400 0.178 0.000 2.205 199 K HA 0.095 4.411 4.320 -0.006 0.000 0.279 199 K C 0.125 176.804 176.600 0.131 0.000 1.027 199 K CA -0.549 55.813 56.287 0.126 0.000 0.932 199 K CB 0.884 33.435 32.500 0.086 0.000 1.032 199 K HN 0.509 nan 8.250 nan 0.000 0.466 200 D N 2.181 122.640 120.400 0.098 0.000 2.182 200 D HA -0.197 4.439 4.640 -0.006 0.000 0.201 200 D C 1.534 177.877 176.300 0.071 0.000 0.986 200 D CA 1.360 55.406 54.000 0.077 0.000 0.847 200 D CB 0.174 41.006 40.800 0.053 0.000 0.942 200 D HN 0.697 nan 8.370 nan 0.000 0.467 201 E N 0.414 120.656 120.200 0.070 0.000 2.268 201 E HA -0.150 4.197 4.350 -0.006 0.000 0.195 201 E C 0.650 177.294 176.600 0.073 0.000 0.995 201 E CA 0.852 57.288 56.400 0.060 0.000 0.836 201 E CB -0.042 29.688 29.700 0.051 0.000 0.763 201 E HN 0.089 nan 8.360 nan 0.000 0.491 202 D N 0.987 121.452 120.400 0.109 0.000 2.340 202 D HA 0.031 4.667 4.640 -0.006 0.000 0.220 202 D C -0.155 176.232 176.300 0.145 0.000 1.039 202 D CA 0.428 54.519 54.000 0.153 0.000 0.866 202 D CB 0.364 41.323 40.800 0.265 0.000 0.913 202 D HN 0.042 nan 8.370 nan 0.000 0.523 203 T N 1.284 115.900 114.554 0.104 0.000 2.832 203 T HA 0.351 4.697 4.350 -0.006 0.000 0.296 203 T C 0.209 174.943 174.700 0.056 0.000 0.968 203 T CA -0.155 61.990 62.100 0.075 0.000 1.107 203 T CB 1.597 70.487 68.868 0.036 0.000 0.916 203 T HN -0.057 nan 8.240 nan 0.000 0.517 204 Q N 0.674 120.509 119.800 0.059 0.000 2.416 204 Q HA 0.611 4.947 4.340 -0.006 0.000 0.281 204 Q C -0.955 175.071 176.000 0.043 0.000 1.067 204 Q CA -1.052 54.777 55.803 0.042 0.000 0.809 204 Q CB 2.309 31.069 28.738 0.037 0.000 1.418 204 Q HN 0.775 nan 8.270 nan 0.000 0.411 205 A N 2.433 125.270 122.820 0.029 0.000 2.492 205 A HA 0.475 4.791 4.320 -0.006 0.000 0.254 205 A C -0.490 177.115 177.584 0.034 0.000 1.091 205 A CA 0.609 52.664 52.037 0.029 0.000 0.768 205 A CB -0.073 18.938 19.000 0.019 0.000 1.028 205 A HN 0.683 nan 8.150 nan 0.000 0.498 206 M N 3.507 123.136 119.600 0.048 0.000 2.575 206 M HA 0.400 4.877 4.480 -0.006 0.000 0.284 206 M C -2.652 173.688 176.300 0.066 0.000 1.253 206 M CA -1.860 53.465 55.300 0.041 0.000 0.861 206 M CB 3.070 35.693 32.600 0.037 0.000 1.733 206 M HN 0.386 nan 8.290 nan 0.000 0.462 207 P HA 0.164 nan 4.420 nan 0.000 0.276 207 P C -1.439 175.935 177.300 0.123 0.000 1.230 207 P CA 0.059 63.202 63.100 0.072 0.000 0.776 207 P CB 0.335 32.050 31.700 0.026 0.000 0.888 208 F N 3.841 123.803 119.950 0.019 0.000 2.411 208 F HA 0.372 4.895 4.527 -0.006 0.000 0.352 208 F C 0.575 176.401 175.800 0.043 0.000 1.123 208 F CA -0.927 57.097 58.000 0.041 0.000 1.044 208 F CB 1.303 40.328 39.000 0.041 0.000 1.135 208 F HN 0.117 nan 8.300 nan 0.000 0.461 209 R N 5.962 126.318 120.500 -0.240 0.000 2.408 209 R HA 0.246 4.582 4.340 -0.006 0.000 0.308 209 R C 0.662 176.922 176.300 -0.067 0.000 1.210 209 R CA -0.309 55.724 56.100 -0.112 0.000 1.115 209 R CB 0.714 30.928 30.300 -0.142 0.000 1.127 209 R HN 0.635 nan 8.270 nan 0.000 0.523 210 V N 0.966 120.955 119.914 0.126 0.000 2.270 210 V HA -0.156 3.960 4.120 -0.006 0.000 0.245 210 V C 1.419 177.569 176.094 0.095 0.000 1.043 210 V CA 1.973 64.392 62.300 0.198 0.000 1.014 210 V CB -0.301 31.645 31.823 0.205 0.000 0.645 210 V HN 0.767 nan 8.190 nan 0.000 0.447 211 T N -2.462 112.123 114.554 0.052 0.000 2.888 211 T HA 0.531 4.878 4.350 -0.006 0.000 0.288 211 T C 1.146 175.836 174.700 -0.015 0.000 1.063 211 T CA 0.366 62.477 62.100 0.018 0.000 1.010 211 T CB 1.926 70.809 68.868 0.024 0.000 1.214 211 T HN 0.286 nan 8.240 nan 0.000 0.533 212 E N -0.377 119.806 120.200 -0.029 0.000 2.187 212 E HA -0.050 4.296 4.350 -0.006 0.000 0.199 212 E C 1.893 178.477 176.600 -0.027 0.000 1.004 212 E CA 2.457 58.832 56.400 -0.041 0.000 0.813 212 E CB -1.435 nan 29.700 nan 0.000 0.736 212 E HN 1.054 nan 8.360 nan 0.000 0.468 213 Q N -0.893 118.900 119.800 -0.011 0.000 2.186 213 Q HA 0.584 4.920 4.340 -0.006 0.000 0.241 213 Q C 0.494 176.497 176.000 0.005 0.000 0.849 213 Q CA 1.094 56.894 55.803 -0.005 0.000 1.053 213 Q CB -0.313 nan 28.738 nan 0.000 1.146 213 Q HN 1.275 nan 8.270 nan 0.000 0.475 214 E N -0.893 119.313 120.200 0.010 0.000 2.537 214 E HA 0.653 4.999 4.350 -0.006 0.000 0.301 214 E C -1.271 175.354 176.600 0.042 0.000 0.990 214 E CA 0.030 56.446 56.400 0.027 0.000 0.828 214 E CB 0.912 30.633 29.700 0.035 0.000 1.243 214 E HN 0.398 nan 8.360 nan 0.000 0.414 215 S N 0.749 116.479 115.700 0.049 0.000 2.564 215 S HA 0.854 5.320 4.470 -0.006 0.000 0.274 215 S C -0.986 173.661 174.600 0.078 0.000 1.124 215 S CA -0.745 57.496 58.200 0.069 0.000 0.869 215 S CB 1.808 65.034 63.200 0.042 0.000 1.105 215 S HN 0.712 nan 8.310 nan 0.000 0.472 216 K N 1.639 122.107 120.400 0.114 0.000 2.501 216 K HA 0.537 4.853 4.320 -0.006 0.000 0.252 216 K C -3.244 173.414 176.600 0.096 0.000 0.934 216 K CA -2.083 54.256 56.287 0.086 0.000 0.797 216 K CB 1.915 34.465 32.500 0.084 0.000 1.270 216 K HN 0.230 nan 8.250 nan 0.000 0.431 217 P HA 0.115 nan 4.420 nan 0.000 0.280 217 P C -0.845 176.480 177.300 0.042 0.000 1.244 217 P CA -0.516 62.616 63.100 0.053 0.000 0.784 217 P CB 1.194 32.913 31.700 0.031 0.000 0.913 218 V N 0.406 120.353 119.914 0.056 0.000 3.040 218 V HA 0.491 4.607 4.120 -0.006 0.000 0.312 218 V C -0.693 175.418 176.094 0.028 0.000 1.115 218 V CA -1.028 61.286 62.300 0.023 0.000 0.998 218 V CB 2.220 34.047 31.823 0.006 0.000 1.042 218 V HN 0.207 nan 8.190 nan 0.000 0.433 219 Q N 2.520 122.320 119.800 0.000 0.000 2.323 219 Q HA 0.431 4.767 4.340 -0.006 0.000 0.257 219 Q C -0.685 175.322 176.000 0.012 0.000 1.022 219 Q CA -0.015 55.791 55.803 0.004 0.000 0.919 219 Q CB 1.176 29.903 28.738 -0.018 0.000 1.220 219 Q HN 0.852 nan 8.270 nan 0.000 0.427 220 M N 3.895 123.525 119.600 0.049 0.000 2.149 220 M HA 0.337 4.813 4.480 -0.006 0.000 0.342 220 M C -0.831 175.510 176.300 0.067 0.000 1.068 220 M CA 0.063 55.416 55.300 0.090 0.000 0.991 220 M CB 0.824 33.524 32.600 0.168 0.000 1.596 220 M HN 0.517 nan 8.290 nan 0.000 0.439 221 M N 3.915 123.482 119.600 -0.054 0.000 2.247 221 M HA 0.350 4.827 4.480 -0.006 0.000 0.326 221 M C -1.162 175.196 176.300 0.097 0.000 1.134 221 M CA -0.353 54.866 55.300 -0.135 0.000 1.136 221 M CB 0.983 33.125 32.600 -0.764 0.000 1.454 221 M HN 0.699 nan 8.290 nan 0.000 0.467 222 Y N 1.501 121.875 120.300 0.124 0.000 2.479 222 Y HA 0.462 5.008 4.550 -0.006 0.000 0.338 222 Y C -1.480 174.480 175.900 0.100 0.000 1.055 222 Y CA -0.655 57.441 58.100 -0.007 0.000 1.023 222 Y CB 1.527 39.872 38.460 -0.192 0.000 1.287 222 Y HN 0.743 nan 8.280 nan 0.000 0.447 223 Q N 5.144 124.469 119.800 -0.791 0.000 2.534 223 Q HA 0.660 4.996 4.340 -0.006 0.000 0.290 223 Q C -2.145 173.342 176.000 -0.854 0.000 0.991 223 Q CA -1.090 54.216 55.803 -0.829 0.000 0.783 223 Q CB 2.672 31.028 28.738 -0.636 0.000 1.470 223 Q HN 0.717 nan 8.270 nan 0.000 0.406 224 I N 0.780 121.010 120.570 -0.566 0.000 2.404 224 I HA 0.842 5.008 4.170 -0.006 0.000 0.293 224 I C 0.052 176.045 176.117 -0.207 0.000 0.992 224 I CA -0.575 60.542 61.300 -0.306 0.000 1.149 224 I CB 1.933 39.810 38.000 -0.204 0.000 1.315 224 I HN 0.851 nan 8.210 nan 0.000 0.446 225 G N 5.602 114.319 108.800 -0.139 0.000 2.576 225 G HA2 0.349 4.305 3.960 -0.006 0.000 0.290 225 G HA3 0.349 4.305 3.960 -0.006 0.000 0.290 225 G C -1.877 172.729 174.900 -0.490 0.000 1.442 225 G CA -0.660 44.204 45.100 -0.393 0.000 0.792 225 G HN 0.328 nan 8.290 nan 0.000 0.491 226 L N 1.096 121.919 121.223 -0.667 0.000 2.342 226 L HA 0.647 4.983 4.340 -0.006 0.000 0.285 226 L C -1.302 175.078 176.870 -0.817 0.000 1.095 226 L CA 0.094 54.616 54.840 -0.530 0.000 0.843 226 L CB -0.598 41.249 42.059 -0.354 0.000 1.201 226 L HN 0.364 nan 8.230 nan 0.000 0.445 227 F N 3.696 123.559 119.950 -0.144 0.000 2.599 227 F HA 0.521 5.044 4.527 -0.006 0.000 0.311 227 F C 0.356 176.084 175.800 -0.120 0.000 1.076 227 F CA -0.925 56.978 58.000 -0.162 0.000 0.937 227 F CB 1.358 40.218 39.000 -0.234 0.000 1.282 227 F HN 0.294 nan 8.300 nan 0.000 0.460 228 R N 1.640 122.198 120.500 0.097 0.000 2.389 228 R HA 0.645 4.981 4.340 -0.006 0.000 0.295 228 R C -1.283 175.029 176.300 0.020 0.000 1.075 228 R CA -0.428 55.699 56.100 0.045 0.000 1.005 228 R CB 0.794 31.117 30.300 0.038 0.000 0.987 228 R HN 0.370 nan 8.270 nan 0.000 0.452 229 V N 1.092 121.019 119.914 0.021 0.000 2.841 229 V HA 0.691 4.807 4.120 -0.006 0.000 0.310 229 V C -0.551 175.567 176.094 0.041 0.000 1.090 229 V CA -1.036 61.273 62.300 0.016 0.000 0.930 229 V CB 2.046 33.890 31.823 0.034 0.000 1.014 229 V HN 0.937 nan 8.190 nan 0.000 0.425 230 A N 1.912 124.763 122.820 0.052 0.000 2.386 230 A HA 0.870 5.187 4.320 -0.006 0.000 0.311 230 A C -0.543 177.067 177.584 0.044 0.000 1.068 230 A CA -0.566 51.501 52.037 0.051 0.000 0.743 230 A CB 2.019 21.056 19.000 0.062 0.000 1.258 230 A HN 0.759 nan 8.150 nan 0.000 0.429 231 S N 2.018 117.735 115.700 0.028 0.000 2.456 231 S HA 0.598 5.064 4.470 -0.006 0.000 0.316 231 S C -0.530 174.057 174.600 -0.021 0.000 1.089 231 S CA -0.556 57.649 58.200 0.008 0.000 1.101 231 S CB 0.212 63.422 63.200 0.017 0.000 0.995 231 S HN 0.537 nan 8.310 nan 0.000 0.468 232 M N 4.800 124.359 119.600 -0.069 0.000 2.480 232 M HA 0.323 4.800 4.480 -0.006 0.000 0.320 232 M C 1.049 177.303 176.300 -0.077 0.000 1.141 232 M CA -0.500 54.741 55.300 -0.099 0.000 1.102 232 M CB -0.125 32.324 32.600 -0.252 0.000 1.249 232 M HN 0.736 nan 8.290 nan 0.000 0.446 233 A N 1.689 124.488 122.820 -0.035 0.000 1.972 233 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 233 A C 2.182 179.752 177.584 -0.025 0.000 1.169 233 A CA 2.346 54.367 52.037 -0.027 0.000 0.635 233 A CB -0.399 18.594 19.000 -0.012 0.000 0.810 233 A HN 0.748 nan 8.150 nan 0.000 0.446 234 S N -0.367 115.325 115.700 -0.014 0.000 2.419 234 S HA -0.124 4.343 4.470 -0.006 0.000 0.233 234 S C 1.230 175.824 174.600 -0.011 0.000 1.016 234 S CA 1.405 59.605 58.200 0.001 0.000 0.974 234 S CB -0.198 63.019 63.200 0.028 0.000 0.786 234 S HN 0.588 nan 8.310 nan 0.000 0.492 235 E N 0.793 120.960 120.200 -0.054 0.000 2.498 235 E HA 0.205 4.552 4.350 -0.006 0.000 0.203 235 E C -0.435 176.112 176.600 -0.087 0.000 1.013 235 E CA -0.116 56.237 56.400 -0.077 0.000 0.927 235 E CB 0.093 29.676 29.700 -0.195 0.000 1.012 235 E HN 0.561 nan 8.360 nan 0.000 0.482 236 K N 0.780 121.137 120.400 -0.073 0.000 3.393 236 K HA -0.197 4.120 4.320 -0.006 0.000 0.272 236 K C -0.014 176.538 176.600 -0.079 0.000 1.004 236 K CA 0.763 57.013 56.287 -0.061 0.000 0.764 236 K CB -1.691 30.785 32.500 -0.040 0.000 1.373 236 K HN 0.321 nan 8.250 nan 0.000 0.458 237 M N -2.281 117.254 119.600 -0.108 0.000 2.833 237 M HA 0.523 4.999 4.480 -0.006 0.000 0.270 237 M C -1.857 174.385 176.300 -0.096 0.000 1.209 237 M CA -1.050 54.182 55.300 -0.113 0.000 0.826 237 M CB 2.051 34.537 32.600 -0.190 0.000 1.657 237 M HN -0.054 nan 8.290 nan 0.000 0.492 238 K N 1.226 121.598 120.400 -0.046 0.000 2.426 238 K HA 0.796 5.112 4.320 -0.006 0.000 0.251 238 K C -1.660 175.069 176.600 0.214 0.000 0.941 238 K CA -0.657 55.673 56.287 0.071 0.000 0.808 238 K CB 3.002 35.578 32.500 0.126 0.000 1.265 238 K HN 0.677 nan 8.250 nan 0.000 0.432 239 I N 2.852 123.536 120.570 0.190 0.000 2.465 239 I HA 0.310 4.476 4.170 -0.006 0.000 0.291 239 I C -1.098 175.026 176.117 0.011 0.000 1.014 239 I CA -1.120 60.273 61.300 0.154 0.000 1.093 239 I CB 1.630 39.691 38.000 0.102 0.000 1.267 239 I HN 0.319 nan 8.210 nan 0.000 0.431 240 L N 6.258 127.319 121.223 -0.270 0.000 2.334 240 L HA 0.506 4.842 4.340 -0.006 0.000 0.276 240 L C -0.455 176.235 176.870 -0.300 0.000 1.014 240 L CA -0.012 54.498 54.840 -0.549 0.000 0.815 240 L CB 1.690 42.876 42.059 -1.455 0.000 1.268 240 L HN 0.592 nan 8.230 nan 0.000 0.428 241 E N 4.528 124.606 120.200 -0.202 0.000 2.145 241 E HA 0.469 4.815 4.350 -0.006 0.000 0.270 241 E C -1.679 174.840 176.600 -0.135 0.000 0.906 241 E CA -0.531 55.815 56.400 -0.091 0.000 0.761 241 E CB 1.011 30.721 29.700 0.017 0.000 1.116 241 E HN 0.664 nan 8.360 nan 0.000 0.408 242 L N 7.040 128.152 121.223 -0.184 0.000 2.294 242 L HA 0.459 4.795 4.340 -0.006 0.000 0.283 242 L C -2.220 174.636 176.870 -0.024 0.000 1.015 242 L CA -2.314 52.379 54.840 -0.244 0.000 0.831 242 L CB 1.302 42.964 42.059 -0.663 0.000 1.217 242 L HN 0.426 nan 8.230 nan 0.000 0.420 243 P HA 0.184 nan 4.420 nan 0.000 0.275 243 P C -0.333 177.103 177.300 0.226 0.000 1.227 243 P CA -0.099 63.101 63.100 0.167 0.000 0.781 243 P CB 0.852 32.645 31.700 0.154 0.000 0.906 244 F N 0.733 120.888 119.950 0.341 0.000 2.444 244 F HA 0.041 4.564 4.527 -0.006 0.000 0.227 244 F C 2.092 178.040 175.800 0.247 0.000 1.217 244 F CA 0.733 58.916 58.000 0.306 0.000 0.983 244 F CB -1.404 37.736 39.000 0.232 0.000 1.355 244 F HN 0.182 nan 8.300 nan 0.000 0.636 245 S N 0.171 116.001 115.700 0.217 0.000 2.828 245 S HA -0.244 4.222 4.470 -0.006 0.000 0.411 245 S C 1.189 175.901 174.600 0.186 0.000 1.098 245 S CA 0.958 59.272 58.200 0.189 0.000 1.063 245 S CB -1.858 61.451 63.200 0.181 0.000 0.857 245 S HN 1.192 nan 8.310 nan 0.000 0.589 246 G N -0.370 108.545 108.800 0.191 0.000 2.176 246 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.252 246 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.252 246 G C 0.584 175.555 174.900 0.118 0.000 1.024 246 G CA 1.157 46.344 45.100 0.144 0.000 0.755 246 G HN 1.200 nan 8.290 nan 0.000 0.507 247 T N -3.600 111.043 114.554 0.148 0.000 2.971 247 T HA 0.653 4.999 4.350 -0.006 0.000 0.252 247 T C 0.907 175.603 174.700 -0.007 0.000 1.022 247 T CA 0.707 62.831 62.100 0.040 0.000 0.980 247 T CB 0.341 69.275 68.868 0.109 0.000 1.044 247 T HN 0.390 nan 8.240 nan 0.000 0.501 248 M N 1.656 121.340 119.600 0.140 0.000 2.619 248 M HA 0.648 5.124 4.480 -0.006 0.000 0.297 248 M C -1.039 175.521 176.300 0.432 0.000 1.229 248 M CA -0.870 54.564 55.300 0.222 0.000 0.860 248 M CB 2.761 35.447 32.600 0.143 0.000 1.741 248 M HN 0.262 nan 8.290 nan 0.000 0.462 249 S N 1.108 117.071 115.700 0.438 0.000 2.579 249 S HA 0.763 5.229 4.470 -0.006 0.000 0.272 249 S C -1.183 173.682 174.600 0.441 0.000 1.141 249 S CA -1.015 57.427 58.200 0.402 0.000 0.843 249 S CB 2.121 65.455 63.200 0.224 0.000 1.122 249 S HN 0.850 nan 8.310 nan 0.000 0.468 250 M N 2.528 122.317 119.600 0.316 0.000 2.149 250 M HA 0.531 5.008 4.480 -0.006 0.000 0.342 250 M C -1.901 174.516 176.300 0.194 0.000 1.068 250 M CA -0.787 54.719 55.300 0.344 0.000 0.991 250 M CB 0.687 33.522 32.600 0.392 0.000 1.596 250 M HN 0.733 nan 8.290 nan 0.000 0.439 251 L N 5.488 126.849 121.223 0.230 0.000 2.307 251 L HA 0.620 4.956 4.340 -0.006 0.000 0.282 251 L C -0.933 176.054 176.870 0.197 0.000 1.051 251 L CA -0.948 53.990 54.840 0.163 0.000 0.804 251 L CB 1.684 43.867 42.059 0.206 0.000 1.197 251 L HN 0.423 nan 8.230 nan 0.000 0.431 252 V N 4.667 124.639 119.914 0.096 0.000 2.409 252 V HA 0.356 4.472 4.120 -0.006 0.000 0.291 252 V C -0.267 175.977 176.094 0.249 0.000 1.020 252 V CA -0.477 61.925 62.300 0.170 0.000 0.848 252 V CB 1.819 33.616 31.823 -0.044 0.000 0.990 252 V HN 0.441 nan 8.190 nan 0.000 0.430 253 L N 6.194 127.594 121.223 0.295 0.000 2.264 253 L HA 0.521 4.857 4.340 -0.006 0.000 0.287 253 L C -0.510 176.496 176.870 0.226 0.000 1.039 253 L CA -0.044 54.939 54.840 0.239 0.000 0.829 253 L CB 1.258 43.454 42.059 0.228 0.000 1.211 253 L HN 0.510 nan 8.230 nan 0.000 0.427 254 L N 7.235 128.538 121.223 0.133 0.000 2.295 254 L HA 0.641 4.977 4.340 -0.006 0.000 0.281 254 L C -2.219 174.635 176.870 -0.027 0.000 1.018 254 L CA -1.572 53.255 54.840 -0.022 0.000 0.841 254 L CB 1.060 42.867 42.059 -0.420 0.000 1.218 254 L HN 0.256 nan 8.230 nan 0.000 0.424 255 P HA 0.020 nan 4.420 nan 0.000 0.335 255 P C -0.509 176.844 177.300 0.089 0.000 1.416 255 P CA -0.276 62.861 63.100 0.061 0.000 0.828 255 P CB 0.030 31.793 31.700 0.105 0.000 1.966 256 E N -1.561 118.586 120.200 -0.088 0.000 3.375 256 E HA -0.123 4.223 4.350 -0.006 0.000 0.315 256 E C 1.447 177.913 176.600 -0.223 0.000 0.905 256 E CA 0.596 56.887 56.400 -0.182 0.000 1.015 256 E CB -1.300 28.337 29.700 -0.106 0.000 1.061 256 E HN 0.235 nan 8.360 nan 0.000 0.491 257 V N 0.448 120.149 119.914 -0.355 0.000 3.284 257 V HA -0.138 3.978 4.120 -0.006 0.000 0.273 257 V C 1.552 177.603 176.094 -0.072 0.000 1.178 257 V CA 2.007 64.112 62.300 -0.325 0.000 1.177 257 V CB -1.102 30.553 31.823 -0.281 0.000 0.793 257 V HN 0.926 nan 8.190 nan 0.000 0.536 258 S N -1.659 114.015 115.700 -0.043 0.000 3.078 258 S HA 0.271 4.738 4.470 -0.006 0.000 0.248 258 S C 1.108 175.723 174.600 0.026 0.000 0.857 258 S CA 0.213 58.420 58.200 0.012 0.000 1.139 258 S CB 0.334 63.532 63.200 -0.003 0.000 1.186 258 S HN 0.391 nan 8.310 nan 0.000 0.567 259 G N 1.112 109.932 108.800 0.034 0.000 2.985 259 G HA2 0.198 4.154 3.960 -0.006 0.000 0.209 259 G HA3 0.198 4.154 3.960 -0.006 0.000 0.209 259 G C 0.954 175.903 174.900 0.082 0.000 1.165 259 G CA 0.247 45.372 45.100 0.043 0.000 0.776 259 G HN 0.449 nan 8.290 nan 0.000 0.541 260 L N 0.852 122.141 121.223 0.110 0.000 2.056 260 L HA -0.005 4.331 4.340 -0.006 0.000 0.207 260 L C 2.791 179.755 176.870 0.156 0.000 1.078 260 L CA 1.801 56.732 54.840 0.152 0.000 0.749 260 L CB -0.593 41.570 42.059 0.172 0.000 0.901 260 L HN 0.196 nan 8.230 nan 0.000 0.433 261 E N -1.365 118.908 120.200 0.122 0.000 2.070 261 E HA -0.341 4.005 4.350 -0.006 0.000 0.197 261 E C 2.200 178.869 176.600 0.116 0.000 1.004 261 E CA 1.358 57.825 56.400 0.112 0.000 0.805 261 E CB -0.879 28.866 29.700 0.075 0.000 0.744 261 E HN 0.722 nan 8.360 nan 0.000 0.451 262 Q N -0.288 119.570 119.800 0.096 0.000 2.084 262 Q HA -0.150 4.186 4.340 -0.006 0.000 0.202 262 Q C 2.342 178.421 176.000 0.132 0.000 0.978 262 Q CA 1.696 57.556 55.803 0.095 0.000 0.844 262 Q CB -0.762 28.017 28.738 0.067 0.000 0.898 262 Q HN 0.527 nan 8.270 nan 0.000 0.426 263 L N 0.755 122.066 121.223 0.147 0.000 2.046 263 L HA -0.037 4.299 4.340 -0.006 0.000 0.208 263 L C 2.270 179.298 176.870 0.264 0.000 1.077 263 L CA 2.422 57.375 54.840 0.187 0.000 0.747 263 L CB -0.732 41.415 42.059 0.147 0.000 0.896 263 L HN 0.435 nan 8.230 nan 0.000 0.432 264 E N -0.602 119.767 120.200 0.281 0.000 2.153 264 E HA -0.177 4.169 4.350 -0.006 0.000 0.194 264 E C 2.050 178.830 176.600 0.300 0.000 0.988 264 E CA 1.330 57.965 56.400 0.392 0.000 0.811 264 E CB -0.120 29.827 29.700 0.411 0.000 0.746 264 E HN 0.584 nan 8.360 nan 0.000 0.466 265 S N 1.191 117.009 115.700 0.196 0.000 2.382 265 S HA -0.127 4.339 4.470 -0.006 0.000 0.228 265 S C 2.105 176.774 174.600 0.115 0.000 1.027 265 S CA 1.131 59.410 58.200 0.132 0.000 0.991 265 S CB -0.141 63.117 63.200 0.097 0.000 0.823 265 S HN 0.401 nan 8.310 nan 0.000 0.469 266 I N -0.168 120.489 120.570 0.144 0.000 3.081 266 I HA 0.327 4.493 4.170 -0.006 0.000 0.274 266 I C 0.824 176.965 176.117 0.039 0.000 1.178 266 I CA 0.087 61.455 61.300 0.113 0.000 1.460 266 I CB -0.746 37.358 38.000 0.172 0.000 1.137 266 I HN 0.176 nan 8.210 nan 0.000 0.443 267 I N 4.533 125.163 120.570 0.101 0.000 2.826 267 I HA -0.127 4.040 4.170 -0.006 0.000 0.295 267 I C -0.314 175.478 176.117 -0.541 0.000 1.213 267 I CA 0.613 61.845 61.300 -0.114 0.000 1.436 267 I CB 0.002 38.081 38.000 0.133 0.000 1.348 267 I HN 0.673 nan 8.210 nan 0.000 0.570 268 N N 5.042 123.248 118.700 -0.824 0.000 3.106 268 N HA 0.111 4.847 4.740 -0.006 0.000 0.253 268 N C 0.005 175.053 175.510 -0.770 0.000 1.506 268 N CA -0.754 51.708 53.050 -0.981 0.000 0.876 268 N CB 0.036 38.266 38.487 -0.427 0.000 1.452 268 N HN 0.376 nan 8.380 nan 0.000 0.542 269 F N 0.756 120.442 119.950 -0.440 0.000 2.091 269 F HA -0.064 4.459 4.527 -0.006 0.000 0.299 269 F C 1.638 177.328 175.800 -0.183 0.000 1.103 269 F CA 2.050 59.992 58.000 -0.097 0.000 1.228 269 F CB -0.345 38.688 39.000 0.054 0.000 0.984 269 F HN 0.680 nan 8.300 nan 0.000 0.477 270 E N 0.032 119.962 120.200 -0.450 0.000 2.051 270 E HA -0.195 4.151 4.350 -0.006 0.000 0.192 270 E C 2.187 178.446 176.600 -0.567 0.000 0.991 270 E CA 1.218 57.287 56.400 -0.552 0.000 0.799 270 E CB -0.294 29.195 29.700 -0.351 0.000 0.748 270 E HN 0.306 nan 8.360 nan 0.000 0.449 271 K N 0.842 120.850 120.400 -0.653 0.000 2.026 271 K HA -0.145 4.172 4.320 -0.006 0.000 0.208 271 K C 2.325 178.227 176.600 -1.163 0.000 1.048 271 K CA 0.696 56.321 56.287 -1.103 0.000 0.929 271 K CB -0.520 31.173 32.500 -1.345 0.000 0.713 271 K HN 0.096 nan 8.250 nan 0.000 0.439 272 L N 1.506 122.334 121.223 -0.658 0.000 2.042 272 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 272 L C 2.161 178.976 176.870 -0.091 0.000 1.076 272 L CA 1.881 56.623 54.840 -0.163 0.000 0.749 272 L CB -0.785 41.355 42.059 0.135 0.000 0.893 272 L HN 0.154 nan 8.230 nan 0.000 0.432 273 T N -1.119 113.297 114.554 -0.230 0.000 2.746 273 T HA -0.183 4.163 4.350 -0.006 0.000 0.267 273 T C 1.866 176.479 174.700 -0.145 0.000 1.039 273 T CA 1.472 63.458 62.100 -0.191 0.000 1.142 273 T CB -0.222 68.381 68.868 -0.443 0.000 0.866 273 T HN 0.391 nan 8.240 nan 0.000 0.444 274 E N 0.116 120.161 120.200 -0.259 0.000 2.051 274 E HA -0.114 4.232 4.350 -0.006 0.000 0.192 274 E C 1.988 178.613 176.600 0.041 0.000 0.991 274 E CA 1.103 57.407 56.400 -0.161 0.000 0.799 274 E CB -0.468 29.076 29.700 -0.260 0.000 0.748 274 E HN 0.715 nan 8.360 nan 0.000 0.449 275 W N 0.866 122.160 121.300 -0.009 0.000 2.421 275 W HA -0.017 4.639 4.660 -0.006 0.000 0.270 275 W C 2.139 178.678 176.519 0.034 0.000 1.233 275 W CA 1.660 59.017 57.345 0.020 0.000 1.226 275 W CB -1.166 28.315 29.460 0.035 0.000 1.121 275 W HN 0.449 nan 8.180 nan 0.000 0.579 276 T N -4.074 110.620 114.554 0.233 0.000 3.132 276 T HA 0.190 4.537 4.350 -0.006 0.000 0.274 276 T C 0.667 175.433 174.700 0.110 0.000 1.011 276 T CA 0.014 62.217 62.100 0.171 0.000 0.899 276 T CB 0.022 68.998 68.868 0.181 0.000 1.089 276 T HN -0.097 nan 8.240 nan 0.000 0.543 277 S N 1.178 116.933 115.700 0.092 0.000 2.562 277 S HA 0.235 4.702 4.470 -0.006 0.000 0.281 277 S C 1.765 176.400 174.600 0.059 0.000 1.333 277 S CA 0.278 58.512 58.200 0.058 0.000 1.052 277 S CB 0.962 64.184 63.200 0.036 0.000 0.884 277 S HN 0.429 nan 8.310 nan 0.000 0.506 278 S N 4.457 120.185 115.700 0.047 0.000 2.429 278 S HA -0.339 4.128 4.470 -0.006 0.000 0.251 278 S C 2.256 176.878 174.600 0.036 0.000 1.104 278 S CA 2.968 61.191 58.200 0.039 0.000 1.130 278 S CB -1.947 61.271 63.200 0.031 0.000 1.000 278 S HN 1.106 nan 8.310 nan 0.000 0.449 279 N N 0.173 118.894 118.700 0.035 0.000 2.021 279 N HA -0.132 4.604 4.740 -0.006 0.000 0.198 279 N C 1.618 177.152 175.510 0.040 0.000 1.041 279 N CA 2.230 55.300 53.050 0.033 0.000 0.862 279 N CB -1.129 37.378 38.487 0.034 0.000 1.048 279 N HN 0.457 nan 8.380 nan 0.000 0.427 280 V N 1.426 121.372 119.914 0.054 0.000 3.350 280 V HA 0.155 4.272 4.120 -0.006 0.000 0.354 280 V C -0.040 176.089 176.094 0.059 0.000 1.257 280 V CA 0.077 62.416 62.300 0.065 0.000 1.323 280 V CB -0.877 31.005 31.823 0.099 0.000 1.201 280 V HN 0.514 nan 8.190 nan 0.000 0.447 281 E N 1.386 121.586 120.200 -0.000 0.000 2.109 281 E HA 0.563 4.909 4.350 -0.006 0.000 0.278 281 E C -0.088 176.498 176.600 -0.023 0.000 0.954 281 E CA -0.478 55.910 56.400 -0.020 0.000 0.779 281 E CB 1.656 31.331 29.700 -0.041 0.000 1.093 281 E HN 0.567 nan 8.360 nan 0.000 0.401 282 R N 1.446 121.935 120.500 -0.017 0.000 2.795 282 R HA 0.426 4.762 4.340 -0.006 0.000 0.275 282 R C -0.287 175.993 176.300 -0.033 0.000 0.981 282 R CA -1.084 55.006 56.100 -0.016 0.000 0.917 282 R CB 2.160 32.467 30.300 0.012 0.000 1.202 282 R HN 0.260 nan 8.270 nan 0.000 0.469 283 K N 2.313 122.687 120.400 -0.044 0.000 2.378 283 K HA 0.225 4.541 4.320 -0.006 0.000 0.288 283 K C -0.310 176.290 176.600 0.000 0.000 1.057 283 K CA 0.348 56.604 56.287 -0.052 0.000 0.971 283 K CB 0.467 32.933 32.500 -0.056 0.000 0.975 283 K HN 0.452 nan 8.250 nan 0.000 0.475 284 I N 2.088 122.677 120.570 0.031 0.000 2.865 284 I HA 0.214 4.380 4.170 -0.006 0.000 0.302 284 I C -0.989 175.144 176.117 0.026 0.000 1.140 284 I CA -0.978 60.360 61.300 0.062 0.000 1.021 284 I CB 1.975 40.033 38.000 0.097 0.000 1.233 284 I HN 0.388 nan 8.210 nan 0.000 0.427 285 K N 5.241 125.665 120.400 0.040 0.000 2.276 285 K HA 0.458 4.774 4.320 -0.006 0.000 0.285 285 K C -1.207 175.364 176.600 -0.049 0.000 1.062 285 K CA -0.508 55.752 56.287 -0.046 0.000 0.918 285 K CB 1.563 34.165 32.500 0.171 0.000 1.055 285 K HN 0.290 nan 8.250 nan 0.000 0.477 286 V N 4.653 124.400 119.914 -0.279 0.000 2.398 286 V HA 0.248 4.364 4.120 -0.006 0.000 0.286 286 V C -0.997 174.992 176.094 -0.175 0.000 1.026 286 V CA -0.816 61.377 62.300 -0.178 0.000 0.868 286 V CB 0.375 31.963 31.823 -0.391 0.000 0.982 286 V HN 0.546 nan 8.190 nan 0.000 0.443 287 Y N 5.421 125.812 120.300 0.151 0.000 2.328 287 Y HA 0.744 5.290 4.550 -0.006 0.000 0.336 287 Y C -0.299 175.629 175.900 0.048 0.000 0.960 287 Y CA -0.825 57.369 58.100 0.156 0.000 1.134 287 Y CB 1.743 40.288 38.460 0.141 0.000 1.166 287 Y HN 0.534 nan 8.280 nan 0.000 0.464 288 L N 6.754 128.025 121.223 0.080 0.000 2.436 288 L HA 0.724 5.060 4.340 -0.006 0.000 0.268 288 L C -2.810 174.015 176.870 -0.075 0.000 0.974 288 L CA -2.392 52.409 54.840 -0.064 0.000 0.826 288 L CB 2.259 44.192 42.059 -0.210 0.000 1.291 288 L HN 0.252 nan 8.230 nan 0.000 0.406 289 P HA 0.115 nan 4.420 nan 0.000 0.268 289 P C -0.906 176.338 177.300 -0.095 0.000 1.205 289 P CA -0.079 63.027 63.100 0.010 0.000 0.771 289 P CB 0.395 32.131 31.700 0.059 0.000 0.858 290 R N 2.638 123.068 120.500 -0.116 0.000 2.570 290 R HA 0.262 4.598 4.340 -0.006 0.000 0.277 290 R C 0.242 176.458 176.300 -0.139 0.000 1.039 290 R CA 0.480 56.505 56.100 -0.127 0.000 1.065 290 R CB -0.093 30.146 30.300 -0.103 0.000 0.964 290 R HN 0.538 nan 8.270 nan 0.000 0.428 291 M N 2.044 121.544 119.600 -0.167 0.000 2.446 291 M HA 0.297 4.773 4.480 -0.006 0.000 0.294 291 M C -0.655 175.489 176.300 -0.260 0.000 1.158 291 M CA -0.454 54.708 55.300 -0.230 0.000 0.899 291 M CB 2.704 35.131 32.600 -0.289 0.000 1.687 291 M HN 0.268 nan 8.290 nan 0.000 0.455 292 K N 3.341 123.576 120.400 -0.276 0.000 2.575 292 K HA 0.490 4.807 4.320 -0.006 0.000 0.236 292 K C -1.512 174.849 176.600 -0.398 0.000 0.976 292 K CA -0.390 55.701 56.287 -0.326 0.000 0.985 292 K CB 0.896 33.270 32.500 -0.210 0.000 1.198 292 K HN 0.638 nan 8.250 nan 0.000 0.464 293 M N 2.934 122.190 119.600 -0.574 0.000 2.157 293 M HA 0.304 4.781 4.480 -0.006 0.000 0.354 293 M C -0.714 175.306 176.300 -0.467 0.000 1.170 293 M CA -0.058 54.893 55.300 -0.581 0.000 1.060 293 M CB 1.176 33.119 32.600 -1.096 0.000 1.615 293 M HN 0.605 nan 8.290 nan 0.000 0.460 294 E N 2.308 122.407 120.200 -0.169 0.000 2.287 294 E HA 0.373 4.719 4.350 -0.006 0.000 0.274 294 E C -1.400 175.250 176.600 0.083 0.000 0.896 294 E CA -0.322 56.100 56.400 0.037 0.000 0.788 294 E CB 1.959 31.700 29.700 0.068 0.000 1.244 294 E HN 0.514 nan 8.360 nan 0.000 0.408 295 E N 2.642 122.930 120.200 0.146 0.000 2.367 295 E HA 0.400 4.746 4.350 -0.006 0.000 0.273 295 E C -1.266 175.223 176.600 -0.185 0.000 0.903 295 E CA -0.792 55.575 56.400 -0.054 0.000 0.764 295 E CB 2.558 32.276 29.700 0.031 0.000 1.252 295 E HN 0.329 nan 8.360 nan 0.000 0.446 296 K N 1.689 121.831 120.400 -0.430 0.000 2.443 296 K HA 0.490 4.806 4.320 -0.006 0.000 0.252 296 K C -1.659 174.607 176.600 -0.558 0.000 0.933 296 K CA -0.498 55.596 56.287 -0.322 0.000 0.792 296 K CB 1.021 33.438 32.500 -0.138 0.000 1.185 296 K HN 0.366 nan 8.250 nan 0.000 0.425 297 Y N 1.309 121.659 120.300 0.083 0.000 2.446 297 Y HA 0.261 4.807 4.550 -0.007 0.000 0.345 297 Y C 0.177 176.114 175.900 0.061 0.000 0.984 297 Y CA -1.127 57.011 58.100 0.063 0.000 1.058 297 Y CB 1.618 40.110 38.460 0.054 0.000 1.220 297 Y HN 0.546 nan 8.280 nan 0.000 0.455 298 N N 3.327 122.126 118.700 0.165 0.000 2.406 298 N HA 0.041 4.777 4.740 -0.006 0.000 0.269 298 N C 0.667 176.205 175.510 0.047 0.000 1.210 298 N CA 0.515 53.608 53.050 0.072 0.000 0.966 298 N CB 0.309 38.802 38.487 0.010 0.000 1.293 298 N HN 0.828 nan 8.380 nan 0.000 0.491 299 L N 1.897 123.156 121.223 0.060 0.000 2.265 299 L HA -0.170 4.166 4.340 -0.006 0.000 0.215 299 L C 1.807 178.600 176.870 -0.127 0.000 1.117 299 L CA 0.932 55.785 54.840 0.023 0.000 0.782 299 L CB -0.392 41.732 42.059 0.110 0.000 0.914 299 L HN 0.470 nan 8.230 nan 0.000 0.441 300 T N -0.471 113.922 114.554 -0.267 0.000 2.674 300 T HA -0.176 4.170 4.350 -0.006 0.000 0.265 300 T C 2.091 176.510 174.700 -0.469 0.000 1.039 300 T CA 1.834 63.522 62.100 -0.688 0.000 1.150 300 T CB -0.242 68.251 68.868 -0.625 0.000 0.864 300 T HN 0.503 nan 8.240 nan 0.000 0.427 301 S N 1.511 117.048 115.700 -0.272 0.000 2.382 301 S HA -0.100 4.366 4.470 -0.006 0.000 0.228 301 S C 2.248 176.751 174.600 -0.161 0.000 1.027 301 S CA 1.039 59.115 58.200 -0.208 0.000 0.991 301 S CB -0.949 62.130 63.200 -0.202 0.000 0.823 301 S HN 0.315 nan 8.310 nan 0.000 0.469 302 V N 2.715 122.548 119.914 -0.135 0.000 2.229 302 V HA -0.111 4.005 4.120 -0.006 0.000 0.243 302 V C 2.474 178.526 176.094 -0.070 0.000 1.042 302 V CA 1.683 63.921 62.300 -0.104 0.000 1.000 302 V CB -1.003 30.745 31.823 -0.125 0.000 0.637 302 V HN 0.423 nan 8.190 nan 0.000 0.446 303 L N -1.127 120.076 121.223 -0.033 0.000 2.083 303 L HA -0.231 4.105 4.340 -0.006 0.000 0.209 303 L C 2.572 179.501 176.870 0.098 0.000 1.083 303 L CA 1.679 56.563 54.840 0.075 0.000 0.752 303 L CB -0.566 41.615 42.059 0.203 0.000 0.899 303 L HN 0.326 nan 8.230 nan 0.000 0.433 304 M N -0.386 119.236 119.600 0.037 0.000 2.117 304 M HA -0.184 4.293 4.480 -0.006 0.000 0.262 304 M C 2.496 178.809 176.300 0.022 0.000 1.065 304 M CA 1.886 57.215 55.300 0.048 0.000 1.114 304 M CB -0.373 32.202 32.600 -0.042 0.000 1.361 304 M HN 0.341 nan 8.290 nan 0.000 0.408 305 A N -0.169 122.645 122.820 -0.010 0.000 2.019 305 A HA -0.139 4.177 4.320 -0.006 0.000 0.219 305 A C 1.967 179.555 177.584 0.006 0.000 1.164 305 A CA 1.368 53.406 52.037 0.002 0.000 0.644 305 A CB -0.596 18.407 19.000 0.006 0.000 0.805 305 A HN 0.514 nan 8.150 nan 0.000 0.449 306 M N -1.861 117.743 119.600 0.006 0.000 2.558 306 M HA 0.144 4.620 4.480 -0.006 0.000 0.255 306 M C 1.395 177.711 176.300 0.027 0.000 1.113 306 M CA 1.019 56.324 55.300 0.008 0.000 1.097 306 M CB 0.295 32.895 32.600 0.001 0.000 1.426 306 M HN 0.614 nan 8.290 nan 0.000 0.488 307 G N 0.992 109.819 108.800 0.045 0.000 2.205 307 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.180 307 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.180 307 G C 0.015 174.954 174.900 0.065 0.000 1.004 307 G CA -0.731 44.397 45.100 0.046 0.000 0.670 307 G HN 0.373 nan 8.290 nan 0.000 0.496 308 I N 2.979 123.613 120.570 0.107 0.000 2.287 308 I HA 0.349 4.515 4.170 -0.006 0.000 0.290 308 I C 1.548 177.796 176.117 0.218 0.000 1.069 308 I CA 0.387 61.765 61.300 0.129 0.000 1.237 308 I CB 1.224 39.310 38.000 0.143 0.000 1.418 308 I HN 0.244 nan 8.210 nan 0.000 0.481 309 T N -1.091 113.541 114.554 0.130 0.000 2.987 309 T HA 0.053 4.399 4.350 -0.006 0.000 0.248 309 T C 1.142 175.898 174.700 0.093 0.000 0.997 309 T CA 0.033 62.242 62.100 0.182 0.000 1.013 309 T CB 0.115 69.050 68.868 0.111 0.000 1.077 309 T HN 0.281 nan 8.240 nan 0.000 0.483 310 D N 2.441 122.838 120.400 -0.006 0.000 2.178 310 D HA -0.061 4.575 4.640 -0.006 0.000 0.202 310 D C 2.386 178.602 176.300 -0.141 0.000 0.974 310 D CA 1.419 55.392 54.000 -0.046 0.000 0.841 310 D CB -0.399 40.375 40.800 -0.043 0.000 0.953 310 D HN 0.489 nan 8.370 nan 0.000 0.478 311 V N -1.366 118.354 119.914 -0.323 0.000 2.594 311 V HA -0.187 3.929 4.120 -0.006 0.000 0.253 311 V C 1.648 177.458 176.094 -0.474 0.000 1.069 311 V CA 1.291 63.303 62.300 -0.480 0.000 1.082 311 V CB -1.034 30.387 31.823 -0.668 0.000 0.680 311 V HN -0.024 nan 8.190 nan 0.000 0.469 312 F N 1.712 121.655 119.950 -0.011 0.000 2.727 312 F HA 0.413 4.938 4.527 -0.004 0.000 0.302 312 F C 1.261 177.051 175.800 -0.017 0.000 1.097 312 F CA 0.218 58.209 58.000 -0.015 0.000 1.330 312 F CB -0.262 38.733 39.000 -0.009 0.000 1.084 312 F HN 0.394 nan 8.300 nan 0.000 0.578 313 S N -2.320 113.421 115.700 0.068 0.000 2.740 313 S HA 0.357 4.823 4.470 -0.006 0.000 0.300 313 S C 1.105 175.712 174.600 0.011 0.000 1.147 313 S CA -0.235 57.997 58.200 0.053 0.000 0.871 313 S CB 1.304 64.538 63.200 0.056 0.000 1.173 313 S HN -0.097 nan 8.310 nan 0.000 0.510 314 S N 1.565 117.275 115.700 0.017 0.000 2.413 314 S HA -0.179 4.287 4.470 -0.006 0.000 0.237 314 S C 1.874 176.472 174.600 -0.003 0.000 1.044 314 S CA 1.999 60.205 58.200 0.010 0.000 1.024 314 S CB -0.947 62.263 63.200 0.016 0.000 0.829 314 S HN 1.004 nan 8.310 nan 0.000 0.475 315 S N 1.511 117.208 115.700 -0.005 0.000 2.561 315 S HA 0.393 4.859 4.470 -0.006 0.000 0.225 315 S C 0.786 175.366 174.600 -0.033 0.000 0.977 315 S CA 0.201 58.393 58.200 -0.014 0.000 0.926 315 S CB -0.468 62.729 63.200 -0.006 0.000 0.769 315 S HN 0.567 nan 8.310 nan 0.000 0.533 316 A N 2.372 125.162 122.820 -0.050 0.000 2.567 316 A HA 0.155 4.471 4.320 -0.006 0.000 0.240 316 A C 0.375 177.913 177.584 -0.076 0.000 1.053 316 A CA -0.105 51.882 52.037 -0.083 0.000 0.755 316 A CB -0.467 18.466 19.000 -0.112 0.000 0.978 316 A HN 0.633 nan 8.150 nan 0.000 0.507 317 N N 2.717 121.369 118.700 -0.080 0.000 2.801 317 N HA 0.396 5.132 4.740 -0.006 0.000 0.235 317 N C -0.450 174.992 175.510 -0.113 0.000 1.069 317 N CA -0.410 52.590 53.050 -0.084 0.000 0.946 317 N CB -0.004 38.443 38.487 -0.067 0.000 1.212 317 N HN 0.638 nan 8.380 nan 0.000 0.509 318 L N 2.457 123.600 121.223 -0.133 0.000 3.036 318 L HA 0.216 4.552 4.340 -0.006 0.000 0.237 318 L C 1.364 178.126 176.870 -0.179 0.000 1.319 318 L CA -0.236 54.498 54.840 -0.176 0.000 1.112 318 L CB 0.301 42.239 42.059 -0.202 0.000 1.480 318 L HN 0.468 nan 8.230 nan 0.000 0.506 319 S N 0.677 116.294 115.700 -0.138 0.000 2.440 319 S HA -0.145 4.322 4.470 -0.006 0.000 0.238 319 S C 2.010 176.529 174.600 -0.136 0.000 1.010 319 S CA 1.412 59.545 58.200 -0.113 0.000 0.972 319 S CB -0.081 63.070 63.200 -0.082 0.000 0.774 319 S HN 0.731 nan 8.310 nan 0.000 0.501 320 G N 0.188 108.876 108.800 -0.187 0.000 2.920 320 G HA2 0.180 4.136 3.960 -0.006 0.000 0.208 320 G HA3 0.180 4.136 3.960 -0.006 0.000 0.208 320 G C 1.063 175.765 174.900 -0.329 0.000 1.159 320 G CA 0.079 45.060 45.100 -0.198 0.000 0.784 320 G HN 0.476 nan 8.290 nan 0.000 0.535 321 I N -1.129 119.201 120.570 -0.399 0.000 3.132 321 I HA 0.202 4.369 4.170 -0.006 0.000 0.255 321 I C 0.901 176.893 176.117 -0.208 0.000 1.118 321 I CA 0.255 61.239 61.300 -0.526 0.000 1.463 321 I CB 0.483 38.120 38.000 -0.606 0.000 1.356 321 I HN 0.113 nan 8.210 nan 0.000 0.463 322 S N -0.351 115.258 115.700 -0.152 0.000 2.599 322 S HA 0.312 4.778 4.470 -0.006 0.000 0.287 322 S C 0.642 175.216 174.600 -0.044 0.000 1.105 322 S CA -0.247 57.919 58.200 -0.056 0.000 0.899 322 S CB 1.712 64.897 63.200 -0.025 0.000 1.100 322 S HN 0.271 nan 8.310 nan 0.000 0.482 323 S N 1.940 117.639 115.700 -0.002 0.000 2.503 323 S HA 0.300 4.766 4.470 -0.006 0.000 0.217 323 S C 0.845 175.462 174.600 0.029 0.000 0.999 323 S CA 0.277 58.478 58.200 0.001 0.000 0.914 323 S CB -0.327 62.876 63.200 0.004 0.000 0.782 323 S HN 1.066 nan 8.310 nan 0.000 0.520 324 A N 1.902 124.768 122.820 0.077 0.000 2.496 324 A HA 0.515 4.832 4.320 -0.006 0.000 0.278 324 A C 1.479 179.144 177.584 0.136 0.000 1.137 324 A CA 0.494 52.625 52.037 0.156 0.000 0.805 324 A CB -0.919 18.284 19.000 0.337 0.000 1.077 324 A HN 0.671 nan 8.150 nan 0.000 0.513 325 E N 2.243 122.497 120.200 0.090 0.000 2.197 325 E HA -0.281 4.065 4.350 -0.006 0.000 0.205 325 E C 1.677 178.317 176.600 0.067 0.000 1.029 325 E CA 2.222 58.656 56.400 0.057 0.000 0.828 325 E CB -0.791 28.936 29.700 0.044 0.000 0.737 325 E HN 1.662 nan 8.360 nan 0.000 0.464 326 S N -1.050 114.747 115.700 0.162 0.000 2.574 326 S HA 0.447 4.913 4.470 -0.006 0.000 0.242 326 S C 0.311 174.931 174.600 0.033 0.000 0.982 326 S CA -0.119 58.169 58.200 0.146 0.000 0.977 326 S CB -0.345 62.983 63.200 0.213 0.000 0.814 326 S HN 0.475 nan 8.310 nan 0.000 0.464 327 L N 3.267 124.386 121.223 -0.173 0.000 2.313 327 L HA 0.555 4.891 4.340 -0.006 0.000 0.282 327 L C -0.252 176.471 176.870 -0.244 0.000 1.092 327 L CA 0.205 54.752 54.840 -0.488 0.000 0.831 327 L CB 0.411 42.135 42.059 -0.559 0.000 1.159 327 L HN 0.457 nan 8.230 nan 0.000 0.442 328 K N 4.114 124.393 120.400 -0.202 0.000 2.283 328 K HA 0.593 4.909 4.320 -0.006 0.000 0.257 328 K C -1.101 175.438 176.600 -0.102 0.000 1.066 328 K CA -1.004 55.203 56.287 -0.133 0.000 0.891 328 K CB 1.093 33.552 32.500 -0.068 0.000 1.438 328 K HN 0.435 nan 8.250 nan 0.000 0.464 329 I N 2.300 122.829 120.570 -0.067 0.000 2.312 329 I HA 0.076 4.242 4.170 -0.006 0.000 0.291 329 I C 0.413 176.626 176.117 0.160 0.000 1.031 329 I CA -0.347 60.978 61.300 0.042 0.000 1.293 329 I CB 1.667 39.686 38.000 0.031 0.000 1.403 329 I HN 0.720 nan 8.210 nan 0.000 0.484 330 S N 4.526 120.270 115.700 0.074 0.000 2.404 330 S HA 0.121 4.587 4.470 -0.006 0.000 0.223 330 S C 0.488 175.114 174.600 0.043 0.000 1.040 330 S CA 0.349 58.572 58.200 0.038 0.000 0.957 330 S CB 0.189 63.343 63.200 -0.075 0.000 0.826 330 S HN 0.595 nan 8.310 nan 0.000 0.491 331 Q N -0.389 119.440 119.800 0.049 0.000 2.389 331 Q HA 0.724 5.060 4.340 -0.006 0.000 0.277 331 Q C -1.540 174.529 176.000 0.114 0.000 1.082 331 Q CA -0.507 55.323 55.803 0.045 0.000 0.810 331 Q CB 2.350 31.090 28.738 0.004 0.000 1.374 331 Q HN 0.214 nan 8.270 nan 0.000 0.422 332 A N 1.251 124.134 122.820 0.104 0.000 2.414 332 A HA 0.622 4.938 4.320 -0.006 0.000 0.286 332 A C -1.391 176.272 177.584 0.131 0.000 1.073 332 A CA -0.590 51.543 52.037 0.159 0.000 0.727 332 A CB 1.461 20.610 19.000 0.248 0.000 1.215 332 A HN 0.367 nan 8.150 nan 0.000 0.430 333 V N 2.947 122.957 119.914 0.160 0.000 2.628 333 V HA 0.754 4.870 4.120 -0.006 0.000 0.306 333 V C -1.101 175.143 176.094 0.249 0.000 1.045 333 V CA -0.557 61.844 62.300 0.169 0.000 0.905 333 V CB 1.950 33.845 31.823 0.121 0.000 0.997 333 V HN 1.055 nan 8.190 nan 0.000 0.436 334 H N 4.411 123.579 119.070 0.163 0.000 2.529 334 H HA 0.848 5.400 4.556 -0.006 0.000 0.348 334 H C -0.507 174.941 175.328 0.200 0.000 1.079 334 H CA 0.247 56.413 56.048 0.198 0.000 1.198 334 H CB 1.771 31.673 29.762 0.233 0.000 1.521 334 H HN 0.989 nan 8.280 nan 0.000 0.514 335 A N 3.501 126.131 122.820 -0.316 0.000 2.398 335 A HA 0.836 5.152 4.320 -0.006 0.000 0.301 335 A C -1.417 176.032 177.584 -0.224 0.000 1.041 335 A CA -0.113 51.811 52.037 -0.188 0.000 0.711 335 A CB 1.060 20.042 19.000 -0.030 0.000 1.240 335 A HN 0.948 nan 8.150 nan 0.000 0.420 336 A N 1.648 124.467 122.820 -0.002 0.000 2.398 336 A HA 0.742 5.058 4.320 -0.006 0.000 0.301 336 A C -1.157 176.714 177.584 0.479 0.000 1.041 336 A CA -0.341 51.825 52.037 0.216 0.000 0.711 336 A CB 0.950 20.042 19.000 0.153 0.000 1.240 336 A HN 1.339 nan 8.150 nan 0.000 0.420 337 H N 0.978 120.269 119.070 0.369 0.000 2.689 337 H HA 0.737 5.289 4.556 -0.007 0.000 0.346 337 H C -0.646 174.774 175.328 0.152 0.000 1.037 337 H CA 0.223 56.404 56.048 0.222 0.000 1.234 337 H CB 1.551 31.362 29.762 0.081 0.000 1.572 337 H HN 1.072 nan 8.280 nan 0.000 0.524 338 A N 4.518 127.169 122.820 -0.283 0.000 2.459 338 A HA 0.420 4.737 4.320 -0.006 0.000 0.296 338 A C -1.154 176.137 177.584 -0.487 0.000 1.039 338 A CA -0.836 51.030 52.037 -0.284 0.000 0.698 338 A CB 1.506 20.367 19.000 -0.232 0.000 1.261 338 A HN 0.795 nan 8.150 nan 0.000 0.405 339 E N 1.903 121.925 120.200 -0.297 0.000 2.166 339 E HA 0.539 4.885 4.350 -0.006 0.000 0.275 339 E C -1.003 175.467 176.600 -0.216 0.000 0.941 339 E CA -0.667 55.579 56.400 -0.256 0.000 0.784 339 E CB 1.974 31.589 29.700 -0.141 0.000 1.115 339 E HN 0.479 nan 8.360 nan 0.000 0.399 340 I N 3.752 124.209 120.570 -0.189 0.000 2.418 340 I HA 0.297 4.464 4.170 -0.006 0.000 0.287 340 I C 0.027 176.107 176.117 -0.061 0.000 1.008 340 I CA -0.353 60.883 61.300 -0.106 0.000 1.104 340 I CB 0.548 38.501 38.000 -0.080 0.000 1.264 340 I HN 0.732 nan 8.210 nan 0.000 0.438 341 N N 3.271 121.972 118.700 0.001 0.000 3.587 341 N HA 0.334 5.070 4.740 -0.006 0.000 0.339 341 N C -0.020 175.588 175.510 0.163 0.000 1.636 341 N CA -0.567 52.487 53.050 0.007 0.000 0.788 341 N CB 1.211 39.679 38.487 -0.032 0.000 2.205 341 N HN 0.126 nan 8.380 nan 0.000 0.600 342 E N 0.440 120.715 120.200 0.124 0.000 2.158 342 E HA 0.184 4.530 4.350 -0.006 0.000 0.191 342 E C 0.332 177.187 176.600 0.425 0.000 0.982 342 E CA 0.626 57.193 56.400 0.277 0.000 0.823 342 E CB -0.317 29.488 29.700 0.175 0.000 0.766 342 E HN 0.583 nan 8.360 nan 0.000 0.468 343 A N 0.849 123.809 122.820 0.233 0.000 2.584 343 A HA 0.429 4.745 4.320 -0.006 0.000 0.239 343 A C 0.684 178.422 177.584 0.257 0.000 1.043 343 A CA 1.131 53.272 52.037 0.173 0.000 0.756 343 A CB -0.164 18.866 19.000 0.049 0.000 0.963 343 A HN 0.225 nan 8.150 nan 0.000 0.511 344 G N 0.729 109.666 108.800 0.229 0.000 2.645 344 G HA2 0.461 4.417 3.960 -0.006 0.000 0.292 344 G HA3 0.461 4.417 3.960 -0.006 0.000 0.292 344 G C 0.364 175.355 174.900 0.151 0.000 1.415 344 G CA -0.184 45.065 45.100 0.249 0.000 0.785 344 G HN 0.687 nan 8.290 nan 0.000 0.483 345 R N -0.673 119.912 120.500 0.140 0.000 2.080 345 R HA 0.191 4.528 4.340 -0.006 0.000 0.222 345 R C 0.231 176.568 176.300 0.061 0.000 1.107 345 R CA 1.065 57.220 56.100 0.092 0.000 0.980 345 R CB 0.099 30.455 30.300 0.095 0.000 0.879 345 R HN 0.592 nan 8.270 nan 0.000 0.439 346 E N -0.563 119.667 120.200 0.051 0.000 2.312 346 E HA 0.374 4.721 4.350 -0.006 0.000 0.267 346 E C -1.868 174.729 176.600 -0.005 0.000 0.894 346 E CA -0.693 55.716 56.400 0.015 0.000 0.773 346 E CB 3.167 32.865 29.700 -0.004 0.000 1.241 346 E HN -0.147 nan 8.360 nan 0.000 0.432 347 V N 1.940 121.842 119.914 -0.019 0.000 2.962 347 V HA 0.396 4.512 4.120 -0.006 0.000 0.313 347 V C -0.833 175.227 176.094 -0.056 0.000 1.099 347 V CA -0.854 61.422 62.300 -0.040 0.000 0.971 347 V CB 2.242 34.058 31.823 -0.011 0.000 1.028 347 V HN 0.554 nan 8.190 nan 0.000 0.430 348 V N 3.456 123.322 119.914 -0.080 0.000 2.637 348 V HA 0.722 4.838 4.120 -0.006 0.000 0.296 348 V C 0.966 177.032 176.094 -0.046 0.000 1.046 348 V CA 0.398 62.653 62.300 -0.075 0.000 1.066 348 V CB 0.349 32.111 31.823 -0.102 0.000 0.968 348 V HN 1.184 nan 8.190 nan 0.000 0.483 352 E N 1.050 121.240 120.200 -0.017 0.000 2.077 352 E HA -0.080 4.266 4.350 -0.006 0.000 0.193 352 E C 2.173 178.758 176.600 -0.025 0.000 0.989 352 E CA 1.679 58.063 56.400 -0.027 0.000 0.800 352 E CB -0.448 29.228 29.700 -0.040 0.000 0.746 352 E HN 0.705 nan 8.360 nan 0.000 0.452 353 A N 0.518 123.325 122.820 -0.021 0.000 1.968 353 A HA 0.023 4.339 4.320 -0.006 0.000 0.217 353 A C 2.414 180.006 177.584 0.013 0.000 1.169 353 A CA 1.543 53.571 52.037 -0.015 0.000 0.638 353 A CB -0.770 18.224 19.000 -0.009 0.000 0.812 353 A HN 0.319 nan 8.150 nan 0.000 0.446 354 G N -0.265 108.544 108.800 0.015 0.000 2.418 354 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.217 354 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.217 354 G C 1.487 176.397 174.900 0.017 0.000 1.158 354 G CA 1.354 46.467 45.100 0.022 0.000 0.771 354 G HN 0.304 nan 8.290 nan 0.000 0.545 355 V N 1.281 121.198 119.914 0.006 0.000 2.307 355 V HA -0.135 3.981 4.120 -0.006 0.000 0.245 355 V C 2.576 178.672 176.094 0.004 0.000 1.045 355 V CA 1.997 64.298 62.300 0.003 0.000 1.024 355 V CB -0.483 31.336 31.823 -0.005 0.000 0.651 355 V HN 0.244 nan 8.190 nan 0.000 0.449 356 D N 0.910 121.308 120.400 -0.003 0.000 2.127 356 D HA -0.251 4.385 4.640 -0.006 0.000 0.190 356 D C 2.268 178.582 176.300 0.022 0.000 1.000 356 D CA 2.063 56.061 54.000 -0.004 0.000 0.839 356 D CB -0.593 40.191 40.800 -0.028 0.000 0.955 356 D HN 0.419 nan 8.370 nan 0.000 0.446 357 A N 1.000 123.845 122.820 0.042 0.000 1.940 357 A HA -0.230 4.086 4.320 -0.006 0.000 0.221 357 A C 2.321 179.941 177.584 0.059 0.000 1.190 357 A CA 3.157 55.240 52.037 0.077 0.000 0.647 357 A CB -0.817 18.231 19.000 0.081 0.000 0.821 357 A HN 0.315 nan 8.150 nan 0.000 0.457 358 A N -2.114 120.729 122.820 0.038 0.000 1.898 358 A HA 0.061 4.377 4.320 -0.006 0.000 0.214 358 A C 2.433 180.034 177.584 0.027 0.000 1.183 358 A CA 1.983 54.038 52.037 0.029 0.000 0.622 358 A CB -0.595 18.416 19.000 0.019 0.000 0.824 358 A HN 0.470 nan 8.150 nan 0.000 0.444 359 S N -1.341 114.372 115.700 0.022 0.000 2.470 359 S HA 0.184 4.650 4.470 -0.006 0.000 0.222 359 S C 0.482 175.094 174.600 0.020 0.000 1.024 359 S CA 0.046 58.255 58.200 0.016 0.000 0.931 359 S CB -0.019 63.185 63.200 0.006 0.000 0.791 359 S HN 0.163 nan 8.310 nan 0.000 0.513 360 V N 3.280 123.211 119.914 0.028 0.000 2.432 360 V HA 0.420 4.536 4.120 -0.006 0.000 0.275 360 V C 0.179 176.305 176.094 0.053 0.000 1.043 360 V CA -0.467 61.853 62.300 0.033 0.000 0.925 360 V CB 1.113 32.951 31.823 0.025 0.000 0.985 360 V HN 0.460 nan 8.190 nan 0.000 0.466 364 F N 1.774 121.776 119.950 0.087 0.000 2.500 364 F HA 0.485 5.008 4.527 -0.007 0.000 0.349 364 F C -0.843 175.007 175.800 0.083 0.000 1.127 364 F CA -0.628 57.382 58.000 0.017 0.000 0.998 364 F CB 1.470 40.430 39.000 -0.066 0.000 1.237 364 F HN 0.518 nan 8.300 nan 0.000 0.439 365 R N 5.178 125.622 120.500 -0.093 0.000 2.335 365 R HA 0.645 4.981 4.340 -0.006 0.000 0.302 365 R C -0.923 175.246 176.300 -0.217 0.000 1.147 365 R CA -0.403 55.691 56.100 -0.010 0.000 1.111 365 R CB 0.760 30.972 30.300 -0.148 0.000 1.122 365 R HN 0.711 nan 8.270 nan 0.000 0.557 366 A N 4.271 127.019 122.820 -0.121 0.000 3.037 366 A HA 0.061 4.377 4.320 -0.006 0.000 0.272 366 A C 0.146 177.673 177.584 -0.096 0.000 1.723 366 A CA -0.393 51.474 52.037 -0.284 0.000 1.413 366 A CB -0.272 18.503 19.000 -0.376 0.000 1.112 366 A HN 0.826 nan 8.150 nan 0.000 0.606 367 D N 0.566 120.802 120.400 -0.274 0.000 2.501 367 D HA 0.052 4.689 4.640 -0.006 0.000 0.226 367 D C 0.113 175.898 176.300 -0.858 0.000 1.198 367 D CA -0.010 53.810 54.000 -0.299 0.000 0.830 367 D CB -0.184 40.534 40.800 -0.136 0.000 1.014 367 D HN 0.652 nan 8.370 nan 0.000 0.496 368 H N -2.855 115.708 119.070 -0.845 0.000 3.017 368 H HA 0.481 5.033 4.556 -0.006 0.000 0.346 368 H C -3.308 171.946 175.328 -0.123 0.000 1.286 368 H CA -2.020 53.556 56.048 -0.787 0.000 1.120 368 H CB 0.014 29.565 29.762 -0.352 0.000 1.860 368 H HN -0.301 nan 8.280 nan 0.000 0.542 369 P HA 0.063 nan 4.420 nan 0.000 0.266 369 P C -0.760 176.718 177.300 0.296 0.000 1.195 369 P CA 0.526 63.793 63.100 0.278 0.000 0.768 369 P CB 0.061 31.894 31.700 0.221 0.000 0.838 370 F N 0.315 120.390 119.950 0.207 0.000 2.662 370 F HA 0.654 5.177 4.527 -0.006 0.000 0.312 370 F C -1.615 174.312 175.800 0.211 0.000 1.113 370 F CA -1.499 56.601 58.000 0.166 0.000 0.951 370 F CB 0.715 39.794 39.000 0.131 0.000 1.344 370 F HN -0.036 nan 8.300 nan 0.000 0.462 371 L N 2.112 123.576 121.223 0.403 0.000 2.375 371 L HA 0.721 5.057 4.340 -0.006 0.000 0.268 371 L C -0.875 176.229 176.870 0.389 0.000 1.058 371 L CA -0.974 53.972 54.840 0.178 0.000 0.803 371 L CB 1.620 43.697 42.059 0.031 0.000 1.212 371 L HN 0.788 nan 8.230 nan 0.000 0.451 372 F N -0.012 119.902 119.950 -0.059 0.000 2.619 372 F HA 0.685 5.209 4.527 -0.006 0.000 0.308 372 F C -1.007 174.714 175.800 -0.132 0.000 1.097 372 F CA -1.582 56.449 58.000 0.051 0.000 0.953 372 F CB 1.114 40.254 39.000 0.233 0.000 1.287 372 F HN 0.493 nan 8.300 nan 0.000 0.446 373 C N 4.653 124.024 119.300 0.118 0.000 2.551 373 C HA 0.803 5.259 4.460 -0.006 0.000 0.332 373 C C -0.853 174.321 174.990 0.307 0.000 1.139 373 C CA -0.690 58.410 59.018 0.138 0.000 1.328 373 C CB 0.239 28.142 27.740 0.272 0.000 1.903 373 C HN 0.850 nan 8.230 nan 0.000 0.459 374 I N 6.552 127.316 120.570 0.323 0.000 2.315 374 I HA 0.394 4.560 4.170 -0.006 0.000 0.291 374 I C 0.099 176.350 176.117 0.224 0.000 1.006 374 I CA 0.045 61.556 61.300 0.352 0.000 1.265 374 I CB 0.951 39.181 38.000 0.384 0.000 1.387 374 I HN 0.708 nan 8.210 nan 0.000 0.475 375 K N 5.237 125.771 120.400 0.224 0.000 2.328 375 K HA 0.446 4.762 4.320 -0.006 0.000 0.246 375 K C -0.637 176.062 176.600 0.164 0.000 0.955 375 K CA -0.874 55.512 56.287 0.166 0.000 0.817 375 K CB 2.037 34.637 32.500 0.167 0.000 1.208 375 K HN 0.489 nan 8.250 nan 0.000 0.432 376 H N 3.460 122.555 119.070 0.041 0.000 2.819 376 H HA 0.125 4.678 4.556 -0.006 0.000 0.303 376 H C 0.685 176.052 175.328 0.066 0.000 1.058 376 H CA 0.016 56.083 56.048 0.032 0.000 1.471 376 H CB 0.705 30.456 29.762 -0.018 0.000 1.480 376 H HN 0.710 nan 8.280 nan 0.000 0.517 377 I N 4.279 124.707 120.570 -0.236 0.000 2.179 377 I HA -0.298 3.868 4.170 -0.006 0.000 0.242 377 I C 2.554 178.634 176.117 -0.062 0.000 1.088 377 I CA 1.362 62.612 61.300 -0.083 0.000 1.357 377 I CB -0.283 37.688 38.000 -0.049 0.000 1.051 377 I HN 0.663 nan 8.210 nan 0.000 0.409 378 A N 0.475 123.192 122.820 -0.172 0.000 1.877 378 A HA -0.217 4.099 4.320 -0.006 0.000 0.216 378 A C 2.338 179.980 177.584 0.096 0.000 1.186 378 A CA 2.487 54.510 52.037 -0.023 0.000 0.620 378 A CB -1.000 18.002 19.000 0.004 0.000 0.822 378 A HN 0.516 nan 8.150 nan 0.000 0.443 379 T N -5.319 109.363 114.554 0.213 0.000 3.040 379 T HA 0.129 4.476 4.350 -0.006 0.000 0.250 379 T C 0.675 175.461 174.700 0.143 0.000 1.058 379 T CA 0.569 62.779 62.100 0.184 0.000 0.988 379 T CB -0.122 68.865 68.868 0.197 0.000 0.993 379 T HN 0.366 nan 8.240 nan 0.000 0.519 380 N N 1.187 119.976 118.700 0.148 0.000 2.713 380 N HA -0.144 4.592 4.740 -0.006 0.000 0.251 380 N C 0.258 175.838 175.510 0.117 0.000 1.117 380 N CA 0.822 53.958 53.050 0.142 0.000 0.770 380 N CB -1.638 36.951 38.487 0.169 0.000 1.137 380 N HN 0.934 nan 8.380 nan 0.000 0.566 381 A N 0.160 123.045 122.820 0.109 0.000 2.531 381 A HA 0.319 4.635 4.320 -0.006 0.000 0.236 381 A C 0.749 178.346 177.584 0.022 0.000 1.062 381 A CA 0.219 52.271 52.037 0.024 0.000 0.760 381 A CB 0.674 19.660 19.000 -0.024 0.000 0.995 381 A HN 0.355 nan 8.150 nan 0.000 0.501 382 V N 5.022 124.910 119.914 -0.043 0.000 2.408 382 V HA 0.255 4.371 4.120 -0.006 0.000 0.267 382 V C 0.640 176.647 176.094 -0.145 0.000 1.047 382 V CA -0.342 61.921 62.300 -0.063 0.000 0.937 382 V CB 0.480 32.237 31.823 -0.109 0.000 0.999 382 V HN 0.835 nan 8.190 nan 0.000 0.472 383 L N 7.105 128.238 121.223 -0.150 0.000 2.102 383 L HA 0.440 4.776 4.340 -0.006 0.000 0.202 383 L C 0.260 176.725 176.870 -0.674 0.000 1.076 383 L CA 1.523 56.142 54.840 -0.368 0.000 0.761 383 L CB -0.484 41.454 42.059 -0.201 0.000 0.921 383 L HN 0.617 nan 8.230 nan 0.000 0.444 384 F N -2.612 117.269 119.950 -0.115 0.000 2.588 384 F HA 0.476 5.000 4.527 -0.006 0.000 0.310 384 F C -0.670 174.982 175.800 -0.247 0.000 1.082 384 F CA -1.056 56.813 58.000 -0.219 0.000 0.929 384 F CB 1.911 40.874 39.000 -0.060 0.000 1.254 384 F HN -0.324 nan 8.300 nan 0.000 0.455 385 F N 0.775 120.427 119.950 -0.497 0.000 2.581 385 F HA 0.823 5.346 4.527 -0.006 0.000 0.311 385 F C -0.479 174.878 175.800 -0.738 0.000 1.113 385 F CA -0.491 57.094 58.000 -0.690 0.000 0.935 385 F CB 1.966 40.468 39.000 -0.829 0.000 1.232 385 F HN 0.600 nan 8.300 nan 0.000 0.445 386 G N 4.095 111.896 108.800 -1.666 0.000 2.649 386 G HA2 0.517 4.473 3.960 -0.006 0.000 0.290 386 G HA3 0.517 4.473 3.960 -0.006 0.000 0.290 386 G C -2.238 172.241 174.900 -0.701 0.000 1.426 386 G CA -1.104 43.450 45.100 -0.910 0.000 0.794 386 G HN 0.719 nan 8.290 nan 0.000 0.483 387 R N -0.564 119.904 120.500 -0.053 0.000 2.439 387 R HA 0.493 4.829 4.340 -0.006 0.000 0.310 387 R C -1.338 175.024 176.300 0.103 0.000 0.955 387 R CA -0.498 55.654 56.100 0.087 0.000 0.853 387 R CB 1.237 31.693 30.300 0.261 0.000 1.171 387 R HN 0.570 nan 8.270 nan 0.000 0.449 388 C N 6.698 125.941 119.300 -0.096 0.000 2.223 388 C HA 0.317 4.773 4.460 -0.006 0.000 0.324 388 C C 1.541 176.365 174.990 -0.278 0.000 1.196 388 C CA -0.502 58.309 59.018 -0.345 0.000 1.628 388 C CB -0.326 26.852 27.740 -0.936 0.000 2.229 388 C HN 0.765 nan 8.230 nan 0.000 0.486 389 V N 3.261 123.110 119.914 -0.108 0.000 3.523 389 V HA 0.406 4.522 4.120 -0.006 0.000 0.255 389 V C 0.764 176.806 176.094 -0.087 0.000 1.226 389 V CA 0.757 63.069 62.300 0.020 0.000 1.092 389 V CB 0.219 32.092 31.823 0.083 0.000 0.817 389 V HN 0.714 nan 8.190 nan 0.000 0.458 390 S N 1.994 117.542 115.700 -0.253 0.000 2.381 390 S HA 0.581 5.047 4.470 -0.006 0.000 0.193 390 S C -2.547 171.826 174.600 -0.378 0.000 1.287 390 S CA -0.652 57.366 58.200 -0.304 0.000 1.199 390 S CB 1.304 64.427 63.200 -0.127 0.000 1.214 390 S HN 0.391 nan 8.310 nan 0.000 0.444 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 62.858 63.100 -0.404 0.000 0.800 391 P CB 0.000 31.452 31.700 -0.413 0.000 0.726