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 1tvn_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVEKLTVSGN QILAGGENTS FAGPSLFWSN TGWGAEKFYT AETVAKAKTE DATA SEQUENCE FNATLIRAAI GHGTSTGGSL NFDWEGNMSR LDTVVNAAIA EDMYVIIDFH DATA SEQUENCE SHEAHTDQAT AVRFFEDVAT KYGQYDNVIY EIYNEPLQIS WVNDIKPYAE DATA SEQUENCE TVIDKIRAID PDNLIVVGTP TWSQDVDVAS QNPIDRANIA YTLHFYAGTH DATA SEQUENCE GQSYRNKAQT ALDNGIALFA TEWGTVNADG NGGVNINETD AWMAFFKTNN DATA SEQUENCE ISHANWALND KNEGASLFTP GGSWNSLTSS GSKVKEIIQG W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N -1.328 118.505 119.914 -0.135 0.000 2.881 2 V HA 0.837 4.958 4.120 0.001 0.000 0.316 2 V C -0.100 175.960 176.094 -0.056 0.000 1.070 2 V CA -0.957 61.208 62.300 -0.225 0.000 0.976 2 V CB 1.652 33.072 31.823 -0.672 0.000 1.038 2 V HN 0.812 nan 8.190 nan 0.000 0.446 3 E N 1.487 121.720 120.200 0.055 0.000 2.354 3 E HA 0.207 4.558 4.350 0.001 0.000 0.269 3 E C -0.338 176.388 176.600 0.210 0.000 1.036 3 E CA -0.291 56.199 56.400 0.149 0.000 0.876 3 E CB 1.256 31.081 29.700 0.209 0.000 1.009 3 E HN 0.737 nan 8.360 nan 0.000 0.416 4 K N 2.954 123.447 120.400 0.156 0.000 2.401 4 K HA 0.115 4.436 4.320 0.001 0.000 0.278 4 K C -0.438 176.254 176.600 0.153 0.000 1.018 4 K CA -0.188 56.190 56.287 0.152 0.000 0.981 4 K CB 0.348 32.911 32.500 0.104 0.000 0.933 4 K HN 0.365 nan 8.250 nan 0.000 0.477 5 L N 4.408 125.714 121.223 0.137 0.000 2.289 5 L HA 0.362 4.703 4.340 0.001 0.000 0.285 5 L C 0.236 177.160 176.870 0.090 0.000 1.049 5 L CA -0.574 54.325 54.840 0.099 0.000 0.804 5 L CB 1.488 43.570 42.059 0.038 0.000 1.195 5 L HN 0.871 nan 8.230 nan 0.000 0.428 6 T N -0.328 114.278 114.554 0.086 0.000 2.865 6 T HA 0.713 5.064 4.350 0.001 0.000 0.294 6 T C -0.688 174.055 174.700 0.072 0.000 1.119 6 T CA -0.770 61.374 62.100 0.074 0.000 1.007 6 T CB 2.073 70.981 68.868 0.067 0.000 1.225 6 T HN 0.136 nan 8.240 nan 0.000 0.515 7 V N 1.462 121.416 119.914 0.067 0.000 2.495 7 V HA 0.769 4.889 4.120 0.001 0.000 0.298 7 V C -0.220 175.911 176.094 0.061 0.000 1.031 7 V CA -0.669 61.672 62.300 0.068 0.000 0.871 7 V CB 1.629 33.498 31.823 0.078 0.000 0.988 7 V HN 1.093 nan 8.190 nan 0.000 0.432 8 S N 3.535 119.268 115.700 0.055 0.000 2.756 8 S HA 0.683 5.154 4.470 0.001 0.000 0.303 8 S C 0.381 175.008 174.600 0.045 0.000 1.135 8 S CA 0.550 58.778 58.200 0.046 0.000 1.066 8 S CB 0.640 63.863 63.200 0.038 0.000 1.008 8 S HN 1.867 nan 8.310 nan 0.000 0.482 9 G N 5.276 114.105 108.800 0.049 0.000 2.583 9 G HA2 -0.353 3.607 3.960 0.001 0.000 0.292 9 G HA3 -0.353 3.607 3.960 0.001 0.000 0.292 9 G C 0.296 175.230 174.900 0.057 0.000 1.203 9 G CA 0.593 45.721 45.100 0.046 0.000 0.987 9 G HN 1.296 nan 8.290 nan 0.000 0.554 10 N N 1.020 119.745 118.700 0.043 0.000 2.322 10 N HA 0.229 4.969 4.740 0.001 0.000 0.216 10 N C 0.280 175.812 175.510 0.036 0.000 1.144 10 N CA 0.586 53.664 53.050 0.048 0.000 0.830 10 N CB 0.571 39.077 38.487 0.032 0.000 1.034 10 N HN 0.600 nan 8.380 nan 0.000 0.484 11 Q N 0.389 120.210 119.800 0.034 0.000 2.365 11 Q HA 0.435 4.776 4.340 0.001 0.000 0.269 11 Q C -0.551 175.469 176.000 0.033 0.000 1.061 11 Q CA -0.439 55.375 55.803 0.018 0.000 0.816 11 Q CB 2.672 31.415 28.738 0.007 0.000 1.325 11 Q HN 0.255 nan 8.270 nan 0.000 0.446 12 I N 3.348 123.932 120.570 0.022 0.000 2.321 12 I HA 0.303 4.473 4.170 0.001 0.000 0.291 12 I C -0.232 175.912 176.117 0.045 0.000 0.998 12 I CA -0.436 60.890 61.300 0.044 0.000 1.227 12 I CB 0.783 38.807 38.000 0.041 0.000 1.368 12 I HN 0.259 nan 8.210 nan 0.000 0.466 13 L N 6.006 127.268 121.223 0.065 0.000 2.334 13 L HA 0.730 5.071 4.340 0.001 0.000 0.275 13 L C 0.142 177.086 176.870 0.124 0.000 1.036 13 L CA -0.703 54.182 54.840 0.076 0.000 0.807 13 L CB 1.656 43.753 42.059 0.063 0.000 1.231 13 L HN 0.604 nan 8.230 nan 0.000 0.438 14 A N 1.209 124.127 122.820 0.164 0.000 2.285 14 A HA 0.602 4.922 4.320 0.001 0.000 0.310 14 A C 0.678 178.372 177.584 0.183 0.000 1.266 14 A CA 0.075 52.259 52.037 0.244 0.000 0.832 14 A CB 0.837 20.118 19.000 0.468 0.000 1.163 14 A HN 1.027 nan 8.150 nan 0.000 0.499 15 G N 1.381 110.271 108.800 0.149 0.000 2.249 15 G HA2 0.128 4.089 3.960 0.001 0.000 0.273 15 G HA3 0.128 4.089 3.960 0.001 0.000 0.273 15 G C 1.564 176.516 174.900 0.086 0.000 1.036 15 G CA 1.171 46.338 45.100 0.112 0.000 0.824 15 G HN 2.758 nan 8.290 nan 0.000 0.504 16 G N -1.917 106.931 108.800 0.080 0.000 2.184 16 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 16 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 16 G C 0.122 175.052 174.900 0.051 0.000 0.975 16 G CA 1.100 46.235 45.100 0.059 0.000 0.642 16 G HN 0.995 nan 8.290 nan 0.000 0.536 17 E N 0.038 120.274 120.200 0.060 0.000 2.263 17 E HA 0.379 4.730 4.350 0.001 0.000 0.264 17 E C -0.244 176.373 176.600 0.027 0.000 0.923 17 E CA -0.924 55.500 56.400 0.039 0.000 0.802 17 E CB 0.836 30.558 29.700 0.037 0.000 1.228 17 E HN 0.376 nan 8.360 nan 0.000 0.417 18 N N 0.390 119.089 118.700 -0.001 0.000 2.430 18 N HA 0.265 5.005 4.740 0.001 0.000 0.265 18 N C -0.255 175.217 175.510 -0.063 0.000 1.100 18 N CA 0.417 53.451 53.050 -0.027 0.000 0.961 18 N CB 0.947 39.413 38.487 -0.034 0.000 1.075 18 N HN 0.284 nan 8.380 nan 0.000 0.478 19 T N -0.005 114.487 114.554 -0.104 0.000 2.677 19 T HA 0.614 4.965 4.350 0.001 0.000 0.305 19 T C -1.772 172.739 174.700 -0.316 0.000 1.569 19 T CA -0.641 61.331 62.100 -0.214 0.000 0.984 19 T CB 0.598 69.321 68.868 -0.241 0.000 1.629 19 T HN 0.513 nan 8.240 nan 0.000 0.494 20 S N 0.322 115.728 115.700 -0.491 0.000 2.596 20 S HA 0.881 5.352 4.470 0.001 0.000 0.270 20 S C -1.921 172.305 174.600 -0.623 0.000 1.155 20 S CA -0.812 57.142 58.200 -0.410 0.000 0.827 20 S CB 1.353 64.587 63.200 0.057 0.000 1.130 20 S HN 0.555 nan 8.310 nan 0.000 0.467 21 F N 0.013 120.004 119.950 0.068 0.000 2.603 21 F HA 0.911 5.438 4.527 0.001 0.000 0.317 21 F C 0.305 175.841 175.800 -0.440 0.000 1.066 21 F CA -0.568 57.428 58.000 -0.008 0.000 0.941 21 F CB 2.286 41.306 39.000 0.034 0.000 1.291 21 F HN 1.047 nan 8.300 nan 0.000 0.472 22 A N 0.649 123.315 122.820 -0.257 0.000 2.475 22 A HA 0.969 5.290 4.320 0.001 0.000 0.301 22 A C -0.590 176.925 177.584 -0.115 0.000 1.059 22 A CA -0.195 51.475 52.037 -0.613 0.000 0.710 22 A CB 1.696 20.107 19.000 -0.982 0.000 1.288 22 A HN 1.269 nan 8.150 nan 0.000 0.408 23 G N 0.491 109.259 108.800 -0.053 0.000 2.495 23 G HA2 0.753 4.713 3.960 0.001 0.000 0.294 23 G HA3 0.753 4.713 3.960 0.001 0.000 0.294 23 G C -3.538 171.425 174.900 0.105 0.000 1.397 23 G CA -0.801 44.354 45.100 0.091 0.000 0.790 23 G HN 0.599 nan 8.290 nan 0.000 0.486 24 P HA 0.466 nan 4.420 nan 0.000 0.290 24 P C -0.666 176.605 177.300 -0.049 0.000 1.283 24 P CA -0.364 62.739 63.100 0.004 0.000 0.869 24 P CB 2.204 33.891 31.700 -0.022 0.000 1.100 25 S N 2.209 117.852 115.700 -0.095 0.000 2.462 25 S HA 0.429 4.899 4.470 0.001 0.000 0.294 25 S C 0.066 174.520 174.600 -0.244 0.000 1.144 25 S CA -0.696 57.459 58.200 -0.074 0.000 1.088 25 S CB -0.281 62.971 63.200 0.088 0.000 1.009 25 S HN 0.269 nan 8.310 nan 0.000 0.484 26 L N 4.283 125.355 121.223 -0.252 0.000 2.464 26 L HA 0.399 4.739 4.340 0.001 0.000 0.264 26 L C 0.490 177.140 176.870 -0.366 0.000 1.199 26 L CA -0.506 54.130 54.840 -0.340 0.000 0.818 26 L CB 0.330 42.100 42.059 -0.480 0.000 1.102 26 L HN 0.691 nan 8.230 nan 0.000 0.473 27 F N 0.409 120.030 119.950 -0.549 0.000 2.390 27 F HA 0.194 4.721 4.527 0.001 0.000 0.307 27 F C -0.244 175.539 175.800 -0.027 0.000 1.227 27 F CA -0.682 56.916 58.000 -0.669 0.000 1.179 27 F CB 0.419 39.223 39.000 -0.325 0.000 1.280 27 F HN 0.228 nan 8.300 nan 0.000 0.548 28 W N 1.926 122.956 121.300 -0.450 0.000 2.480 28 W HA 0.014 4.674 4.660 0.001 0.000 0.337 28 W C 1.575 178.053 176.519 -0.069 0.000 1.201 28 W CA 0.791 57.948 57.345 -0.314 0.000 1.309 28 W CB -0.094 29.091 29.460 -0.459 0.000 1.168 28 W HN 0.522 nan 8.180 nan 0.000 0.566 29 S N 0.948 116.640 115.700 -0.013 0.000 2.562 29 S HA -0.050 4.420 4.470 0.001 0.000 0.221 29 S C 0.315 174.747 174.600 -0.280 0.000 0.975 29 S CA -0.227 57.723 58.200 -0.418 0.000 0.918 29 S CB -0.509 62.293 63.200 -0.663 0.000 0.772 29 S HN 0.530 nan 8.310 nan 0.000 0.531 30 N N 3.187 121.727 118.700 -0.267 0.000 2.225 30 N HA 0.028 4.768 4.740 0.001 0.000 0.257 30 N C -0.372 175.016 175.510 -0.204 0.000 1.252 30 N CA 0.672 53.462 53.050 -0.433 0.000 0.833 30 N CB -0.081 37.648 38.487 -1.262 0.000 1.068 30 N HN 0.182 nan 8.380 nan 0.000 0.468 31 T N 1.455 115.936 114.554 -0.122 0.000 2.853 31 T HA 0.373 4.723 4.350 0.001 0.000 0.298 31 T C 1.447 176.221 174.700 0.124 0.000 0.978 31 T CA 0.780 62.882 62.100 0.004 0.000 1.152 31 T CB 0.295 69.172 68.868 0.014 0.000 0.914 31 T HN 0.729 nan 8.240 nan 0.000 0.539 32 G N 2.651 111.560 108.800 0.180 0.000 2.176 32 G HA2 -0.201 3.760 3.960 0.001 0.000 0.232 32 G HA3 -0.201 3.760 3.960 0.001 0.000 0.232 32 G C 0.535 175.667 174.900 0.387 0.000 0.986 32 G CA -0.303 44.944 45.100 0.246 0.000 0.643 32 G HN 0.721 nan 8.290 nan 0.000 0.522 33 W N 0.661 121.988 121.300 0.046 0.000 3.290 33 W HA 0.493 5.154 4.660 0.001 0.000 0.287 33 W C 1.884 178.499 176.519 0.160 0.000 1.288 33 W CA 0.147 57.563 57.345 0.120 0.000 1.725 33 W CB -0.083 29.478 29.460 0.169 0.000 1.103 33 W HN 1.239 nan 8.180 nan 0.000 0.670 34 G N 0.101 109.069 108.800 0.280 0.000 2.205 34 G HA2 -0.274 3.687 3.960 0.001 0.000 0.261 34 G HA3 -0.274 3.687 3.960 0.001 0.000 0.261 34 G C 1.106 176.113 174.900 0.179 0.000 0.980 34 G CA 0.396 45.592 45.100 0.160 0.000 0.632 34 G HN 0.467 nan 8.290 nan 0.000 0.533 35 A N -0.213 122.805 122.820 0.330 0.000 2.348 35 A HA 0.594 4.915 4.320 0.001 0.000 0.224 35 A C 1.620 179.440 177.584 0.393 0.000 1.227 35 A CA 1.342 53.660 52.037 0.468 0.000 0.885 35 A CB -0.042 19.355 19.000 0.662 0.000 0.933 35 A HN 0.437 nan 8.150 nan 0.000 0.506 36 E N 1.370 121.683 120.200 0.189 0.000 2.118 36 E HA -0.247 4.103 4.350 0.001 0.000 0.195 36 E C 1.837 178.488 176.600 0.086 0.000 0.992 36 E CA 1.699 58.163 56.400 0.107 0.000 0.804 36 E CB -0.299 29.413 29.700 0.020 0.000 0.741 36 E HN 0.820 nan 8.360 nan 0.000 0.458 37 K N 0.122 120.458 120.400 -0.107 0.000 2.442 37 K HA -0.107 4.214 4.320 0.001 0.000 0.198 37 K C 0.990 177.389 176.600 -0.335 0.000 1.044 37 K CA 1.129 57.246 56.287 -0.284 0.000 0.948 37 K CB -0.153 32.061 32.500 -0.477 0.000 0.762 37 K HN 0.189 nan 8.250 nan 0.000 0.472 38 F N -0.421 119.620 119.950 0.153 0.000 2.721 38 F HA 0.175 4.703 4.527 0.001 0.000 0.301 38 F C 0.177 175.994 175.800 0.028 0.000 1.096 38 F CA -0.825 57.226 58.000 0.086 0.000 1.308 38 F CB 0.301 39.319 39.000 0.029 0.000 1.086 38 F HN -0.125 nan 8.300 nan 0.000 0.587 39 Y N 1.965 122.350 120.300 0.141 0.000 2.735 39 Y HA 0.226 4.777 4.550 0.001 0.000 0.354 39 Y C 0.739 176.668 175.900 0.048 0.000 1.288 39 Y CA -0.700 57.450 58.100 0.084 0.000 1.836 39 Y CB -0.658 37.835 38.460 0.055 0.000 1.920 39 Y HN -0.090 nan 8.280 nan 0.000 0.438 40 T N -3.701 110.921 114.554 0.113 0.000 2.883 40 T HA 0.673 5.023 4.350 0.001 0.000 0.296 40 T C 0.956 175.678 174.700 0.036 0.000 1.117 40 T CA -0.441 61.703 62.100 0.073 0.000 1.006 40 T CB 1.568 70.477 68.868 0.067 0.000 1.191 40 T HN 0.170 nan 8.240 nan 0.000 0.508 41 A N 0.445 123.275 122.820 0.017 0.000 1.930 41 A HA 0.009 4.330 4.320 0.001 0.000 0.217 41 A C 2.132 179.711 177.584 -0.008 0.000 1.175 41 A CA 2.069 54.101 52.037 -0.009 0.000 0.627 41 A CB -1.114 17.876 19.000 -0.017 0.000 0.815 41 A HN 1.025 nan 8.150 nan 0.000 0.443 42 E N -0.045 120.162 120.200 0.012 0.000 2.058 42 E HA -0.148 4.203 4.350 0.001 0.000 0.194 42 E C 1.889 178.513 176.600 0.041 0.000 0.997 42 E CA 2.269 58.677 56.400 0.015 0.000 0.801 42 E CB -0.731 28.989 29.700 0.033 0.000 0.746 42 E HN 0.438 nan 8.360 nan 0.000 0.450 43 T N -0.088 114.534 114.554 0.114 0.000 2.777 43 T HA -0.092 4.258 4.350 0.001 0.000 0.266 43 T C 1.848 176.610 174.700 0.104 0.000 1.040 43 T CA 1.328 63.562 62.100 0.224 0.000 1.141 43 T CB -0.276 68.771 68.868 0.299 0.000 0.868 43 T HN 0.037 nan 8.240 nan 0.000 0.444 44 V N 1.711 121.634 119.914 0.015 0.000 2.343 44 V HA -0.157 3.964 4.120 0.001 0.000 0.247 44 V C 2.875 178.917 176.094 -0.088 0.000 1.051 44 V CA 1.668 63.944 62.300 -0.041 0.000 1.036 44 V CB -1.186 30.599 31.823 -0.062 0.000 0.654 44 V HN 0.515 nan 8.190 nan 0.000 0.451 45 A N -0.457 122.305 122.820 -0.096 0.000 1.902 45 A HA -0.196 4.125 4.320 0.001 0.000 0.217 45 A C 2.289 179.731 177.584 -0.236 0.000 1.181 45 A CA 1.599 53.556 52.037 -0.134 0.000 0.623 45 A CB -0.396 18.540 19.000 -0.106 0.000 0.818 45 A HN 0.392 nan 8.150 nan 0.000 0.443 46 K N -0.131 120.067 120.400 -0.336 0.000 2.097 46 K HA -0.004 4.316 4.320 0.001 0.000 0.205 46 K C 2.223 178.217 176.600 -1.010 0.000 1.050 46 K CA 1.203 57.037 56.287 -0.754 0.000 0.938 46 K CB -0.728 31.155 32.500 -1.027 0.000 0.718 46 K HN 0.457 nan 8.250 nan 0.000 0.442 47 A N 1.633 124.084 122.820 -0.615 0.000 1.933 47 A HA -0.210 4.111 4.320 0.001 0.000 0.218 47 A C 2.214 179.649 177.584 -0.249 0.000 1.175 47 A CA 1.878 53.663 52.037 -0.420 0.000 0.628 47 A CB -0.299 18.660 19.000 -0.070 0.000 0.814 47 A HN 0.307 nan 8.150 nan 0.000 0.444 48 K N -0.565 119.716 120.400 -0.197 0.000 2.021 48 K HA -0.120 4.201 4.320 0.001 0.000 0.205 48 K C 2.230 178.768 176.600 -0.103 0.000 1.047 48 K CA 1.859 58.089 56.287 -0.095 0.000 0.943 48 K CB -0.330 32.121 32.500 -0.082 0.000 0.725 48 K HN 0.582 nan 8.250 nan 0.000 0.439 49 T N -0.833 113.609 114.554 -0.186 0.000 2.867 49 T HA -0.048 4.303 4.350 0.001 0.000 0.268 49 T C 1.604 176.225 174.700 -0.132 0.000 1.057 49 T CA 0.858 62.867 62.100 -0.151 0.000 1.136 49 T CB -0.078 68.686 68.868 -0.173 0.000 0.874 49 T HN 0.172 nan 8.240 nan 0.000 0.466 50 E N 0.428 120.473 120.200 -0.259 0.000 2.060 50 E HA 0.118 4.469 4.350 0.001 0.000 0.189 50 E C 1.489 178.290 176.600 0.335 0.000 0.974 50 E CA 0.805 57.162 56.400 -0.071 0.000 0.808 50 E CB -0.121 29.364 29.700 -0.357 0.000 0.768 50 E HN 0.533 nan 8.360 nan 0.000 0.453 51 F N 0.313 120.244 119.950 -0.032 0.000 2.704 51 F HA 0.228 4.756 4.527 0.001 0.000 0.304 51 F C 0.760 176.602 175.800 0.070 0.000 1.094 51 F CA -0.444 57.601 58.000 0.074 0.000 1.275 51 F CB -0.389 38.696 39.000 0.142 0.000 1.073 51 F HN -0.062 nan 8.300 nan 0.000 0.586 52 N N 0.740 119.565 118.700 0.209 0.000 2.776 52 N HA -0.187 4.554 4.740 0.001 0.000 0.249 52 N C -0.051 175.566 175.510 0.177 0.000 1.111 52 N CA 0.643 53.783 53.050 0.150 0.000 0.711 52 N CB -1.115 37.457 38.487 0.143 0.000 1.065 52 N HN 0.238 nan 8.380 nan 0.000 0.556 53 A N -0.434 122.494 122.820 0.180 0.000 2.462 53 A HA 0.417 4.738 4.320 0.001 0.000 0.243 53 A C 1.495 179.160 177.584 0.134 0.000 1.076 53 A CA 0.772 52.913 52.037 0.173 0.000 0.773 53 A CB 0.193 19.283 19.000 0.151 0.000 1.010 53 A HN 0.614 nan 8.150 nan 0.000 0.493 54 T N -1.122 113.537 114.554 0.176 0.000 3.054 54 T HA 0.434 4.785 4.350 0.001 0.000 0.255 54 T C 0.062 174.852 174.700 0.149 0.000 1.035 54 T CA 0.589 62.801 62.100 0.186 0.000 0.941 54 T CB -0.887 68.213 68.868 0.388 0.000 1.026 54 T HN 1.259 nan 8.240 nan 0.000 0.533 55 L N -1.813 119.494 121.223 0.141 0.000 2.568 55 L HA 0.859 5.200 4.340 0.001 0.000 0.257 55 L C -1.536 175.379 176.870 0.075 0.000 1.024 55 L CA -1.578 53.342 54.840 0.133 0.000 0.854 55 L CB 1.913 44.097 42.059 0.209 0.000 1.460 55 L HN 0.085 nan 8.230 nan 0.000 0.409 56 I N 0.490 121.086 120.570 0.042 0.000 2.692 56 I HA 0.591 4.761 4.170 0.001 0.000 0.293 56 I C -1.309 174.802 176.117 -0.010 0.000 1.200 56 I CA -0.640 60.658 61.300 -0.003 0.000 1.036 56 I CB 1.988 39.959 38.000 -0.048 0.000 1.258 56 I HN 0.924 nan 8.210 nan 0.000 0.421 57 R N 5.863 126.353 120.500 -0.018 0.000 2.338 57 R HA 0.768 5.109 4.340 0.001 0.000 0.317 57 R C -1.140 175.144 176.300 -0.027 0.000 0.968 57 R CA -0.478 55.623 56.100 0.001 0.000 0.849 57 R CB 1.643 31.971 30.300 0.045 0.000 1.128 57 R HN 0.682 nan 8.270 nan 0.000 0.448 58 A N 3.635 126.468 122.820 0.022 0.000 2.280 58 A HA 0.519 4.839 4.320 0.001 0.000 0.320 58 A C -0.165 177.516 177.584 0.162 0.000 1.366 58 A CA -0.522 51.575 52.037 0.099 0.000 0.938 58 A CB 0.866 19.951 19.000 0.142 0.000 1.157 58 A HN 0.806 nan 8.150 nan 0.000 0.536 59 A N 4.373 127.274 122.820 0.134 0.000 2.807 59 A HA 0.503 4.823 4.320 0.001 0.000 0.307 59 A C 0.080 177.625 177.584 -0.066 0.000 1.532 59 A CA -0.329 51.672 52.037 -0.059 0.000 1.215 59 A CB -0.602 18.151 19.000 -0.411 0.000 1.127 59 A HN 0.625 nan 8.150 nan 0.000 0.543 60 I N 2.819 123.390 120.570 0.001 0.000 2.347 60 I HA 0.121 4.291 4.170 0.001 0.000 0.294 60 I C 1.264 177.281 176.117 -0.166 0.000 1.090 60 I CA -0.267 60.986 61.300 -0.079 0.000 1.314 60 I CB -0.203 37.794 38.000 -0.004 0.000 1.423 60 I HN 0.560 nan 8.210 nan 0.000 0.503 61 G N 6.470 115.206 108.800 -0.106 0.000 2.305 61 G HA2 0.006 3.966 3.960 0.001 0.000 0.243 61 G HA3 0.006 3.966 3.960 0.001 0.000 0.243 61 G C -0.214 174.626 174.900 -0.100 0.000 1.288 61 G CA -0.001 45.112 45.100 0.022 0.000 0.901 61 G HN 0.800 nan 8.290 nan 0.000 0.516 62 H N 0.925 119.853 119.070 -0.237 0.000 2.806 62 H HA 0.624 5.181 4.556 0.001 0.000 0.367 62 H C -0.252 174.987 175.328 -0.148 0.000 1.136 62 H CA -0.136 55.682 56.048 -0.383 0.000 1.178 62 H CB 2.182 31.290 29.762 -1.090 0.000 1.718 62 H HN 1.023 nan 8.280 nan 0.000 0.540 63 G N 2.027 110.286 108.800 -0.902 0.000 2.169 63 G HA2 -0.028 3.933 3.960 0.001 0.000 0.286 63 G HA3 -0.028 3.933 3.960 0.001 0.000 0.286 63 G C 0.642 175.405 174.900 -0.228 0.000 1.742 63 G CA -0.016 44.783 45.100 -0.502 0.000 0.904 63 G HN 0.641 nan 8.290 nan 0.000 0.735 64 T N -1.416 113.029 114.554 -0.181 0.000 2.977 64 T HA 0.048 4.399 4.350 0.001 0.000 0.271 64 T C 1.590 176.410 174.700 0.200 0.000 1.105 64 T CA 1.881 63.959 62.100 -0.037 0.000 1.116 64 T CB 0.090 68.940 68.868 -0.030 0.000 0.878 64 T HN 0.514 nan 8.240 nan 0.000 0.509 65 S N 0.243 116.057 115.700 0.190 0.000 2.819 65 S HA 0.234 4.705 4.470 0.001 0.000 0.249 65 S C 0.007 174.690 174.600 0.139 0.000 1.030 65 S CA -0.543 57.769 58.200 0.187 0.000 1.052 65 S CB 0.802 64.063 63.200 0.101 0.000 1.017 65 S HN 0.483 nan 8.310 nan 0.000 0.576 66 T N 2.830 117.506 114.554 0.203 0.000 2.781 66 T HA 0.447 4.798 4.350 0.001 0.000 0.305 66 T C 0.707 175.457 174.700 0.083 0.000 1.001 66 T CA -0.454 61.727 62.100 0.134 0.000 0.950 66 T CB 1.028 69.946 68.868 0.082 0.000 0.955 66 T HN 0.320 nan 8.240 nan 0.000 0.471 67 G N 1.279 110.069 108.800 -0.016 0.000 2.321 67 G HA2 0.358 4.318 3.960 0.001 0.000 0.237 67 G HA3 0.358 4.318 3.960 0.001 0.000 0.237 67 G C 1.198 176.091 174.900 -0.012 0.000 1.282 67 G CA 0.101 45.106 45.100 -0.159 0.000 0.886 67 G HN 1.291 nan 8.290 nan 0.000 0.528 68 G N 0.634 109.405 108.800 -0.048 0.000 2.175 68 G HA2 -0.185 3.776 3.960 0.001 0.000 0.265 68 G HA3 -0.185 3.776 3.960 0.001 0.000 0.265 68 G C 0.951 175.823 174.900 -0.048 0.000 0.979 68 G CA 1.353 46.451 45.100 -0.003 0.000 0.663 68 G HN 1.938 nan 8.290 nan 0.000 0.533 69 S N -0.946 114.798 115.700 0.072 0.000 2.632 69 S HA 0.611 5.081 4.470 0.001 0.000 0.267 69 S C 1.688 176.324 174.600 0.060 0.000 1.193 69 S CA -0.078 58.120 58.200 -0.005 0.000 1.003 69 S CB 0.770 63.977 63.200 0.010 0.000 1.073 69 S HN 0.383 nan 8.310 nan 0.000 0.553 70 L N 0.711 121.940 121.223 0.010 0.000 2.187 70 L HA -0.126 4.215 4.340 0.001 0.000 0.213 70 L C 1.894 178.879 176.870 0.191 0.000 1.100 70 L CA 1.325 56.228 54.840 0.105 0.000 0.765 70 L CB -0.959 41.174 42.059 0.124 0.000 0.904 70 L HN 0.666 nan 8.230 nan 0.000 0.437 71 N N -1.197 117.481 118.700 -0.036 0.000 2.515 71 N HA -0.062 4.678 4.740 0.001 0.000 0.185 71 N C 0.953 175.986 175.510 -0.795 0.000 1.109 71 N CA 0.893 53.716 53.050 -0.379 0.000 0.903 71 N CB 0.142 38.264 38.487 -0.608 0.000 0.969 71 N HN 0.237 nan 8.380 nan 0.000 0.450 72 F N -1.262 118.734 119.950 0.077 0.000 2.699 72 F HA 0.284 4.812 4.527 0.001 0.000 0.295 72 F C 0.231 176.078 175.800 0.078 0.000 1.052 72 F CA -0.299 57.737 58.000 0.060 0.000 1.239 72 F CB 0.632 39.648 39.000 0.027 0.000 1.018 72 F HN -0.166 nan 8.300 nan 0.000 0.627 73 D N -0.385 120.144 120.400 0.215 0.000 2.468 73 D HA 0.017 4.658 4.640 0.001 0.000 0.272 73 D C 0.677 177.072 176.300 0.158 0.000 1.221 73 D CA -0.386 53.713 54.000 0.164 0.000 0.860 73 D CB -0.108 40.758 40.800 0.109 0.000 1.190 73 D HN 0.200 nan 8.370 nan 0.000 0.509 74 W N 2.878 124.197 121.300 0.033 0.000 2.333 74 W HA -0.158 4.503 4.660 0.001 0.000 0.316 74 W C 1.528 178.078 176.519 0.050 0.000 1.215 74 W CA 1.588 58.960 57.345 0.046 0.000 1.278 74 W CB 0.083 29.567 29.460 0.040 0.000 1.154 74 W HN 0.477 nan 8.180 nan 0.000 0.486 75 E N -0.154 120.195 120.200 0.249 0.000 2.058 75 E HA -0.177 4.174 4.350 0.001 0.000 0.194 75 E C 2.327 178.937 176.600 0.018 0.000 0.997 75 E CA 2.018 58.498 56.400 0.134 0.000 0.801 75 E CB -0.878 28.913 29.700 0.151 0.000 0.746 75 E HN 0.235 nan 8.360 nan 0.000 0.450 76 G N 1.083 109.892 108.800 0.015 0.000 2.446 76 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 76 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 76 G C 1.542 176.389 174.900 -0.089 0.000 1.168 76 G CA 0.865 45.951 45.100 -0.024 0.000 0.771 76 G HN 0.233 nan 8.290 nan 0.000 0.551 77 N N 0.170 118.793 118.700 -0.129 0.000 2.142 77 N HA -0.063 4.678 4.740 0.001 0.000 0.186 77 N C 2.264 177.660 175.510 -0.190 0.000 1.023 77 N CA 1.080 54.012 53.050 -0.198 0.000 0.852 77 N CB -0.223 38.139 38.487 -0.210 0.000 0.998 77 N HN 0.160 nan 8.380 nan 0.000 0.424 78 M N 0.433 119.888 119.600 -0.242 0.000 2.229 78 M HA -0.021 4.459 4.480 0.001 0.000 0.264 78 M C 2.294 178.560 176.300 -0.056 0.000 1.063 78 M CA 0.773 55.955 55.300 -0.198 0.000 1.114 78 M CB -1.236 31.150 32.600 -0.355 0.000 1.387 78 M HN 0.042 nan 8.290 nan 0.000 0.420 79 S N 0.267 115.944 115.700 -0.039 0.000 2.387 79 S HA -0.075 4.396 4.470 0.001 0.000 0.226 79 S C 2.069 176.679 174.600 0.017 0.000 1.026 79 S CA 0.940 59.145 58.200 0.009 0.000 0.972 79 S CB 0.052 63.258 63.200 0.011 0.000 0.814 79 S HN 0.447 nan 8.310 nan 0.000 0.477 80 R N 0.150 120.638 120.500 -0.021 0.000 2.096 80 R HA -0.010 4.331 4.340 0.001 0.000 0.235 80 R C 2.321 178.705 176.300 0.139 0.000 1.127 80 R CA 1.463 57.576 56.100 0.022 0.000 0.968 80 R CB -0.556 29.608 30.300 -0.226 0.000 0.861 80 R HN 0.400 nan 8.270 nan 0.000 0.440 81 L N 1.242 122.504 121.223 0.066 0.000 2.017 81 L HA -0.179 4.162 4.340 0.001 0.000 0.208 81 L C 1.670 178.544 176.870 0.007 0.000 1.073 81 L CA 2.085 56.979 54.840 0.089 0.000 0.745 81 L CB -0.580 41.519 42.059 0.066 0.000 0.894 81 L HN 0.076 nan 8.230 nan 0.000 0.432 82 D N -1.666 118.761 120.400 0.045 0.000 2.123 82 D HA -0.209 4.432 4.640 0.001 0.000 0.196 82 D C 1.891 178.186 176.300 -0.007 0.000 0.992 82 D CA 1.793 55.829 54.000 0.061 0.000 0.833 82 D CB 0.027 40.922 40.800 0.159 0.000 0.954 82 D HN 0.409 nan 8.370 nan 0.000 0.455 83 T N -0.823 113.747 114.554 0.027 0.000 2.708 83 T HA -0.123 4.228 4.350 0.001 0.000 0.266 83 T C 2.015 176.704 174.700 -0.020 0.000 1.037 83 T CA 1.190 63.300 62.100 0.018 0.000 1.146 83 T CB -0.317 68.584 68.868 0.055 0.000 0.865 83 T HN 0.004 nan 8.240 nan 0.000 0.435 84 V N 1.036 120.947 119.914 -0.005 0.000 2.358 84 V HA -0.109 4.012 4.120 0.001 0.000 0.246 84 V C 2.629 178.636 176.094 -0.144 0.000 1.047 84 V CA 1.118 63.383 62.300 -0.060 0.000 1.035 84 V CB -0.581 31.218 31.823 -0.041 0.000 0.658 84 V HN 0.300 nan 8.190 nan 0.000 0.452 85 V N 0.556 120.332 119.914 -0.231 0.000 2.295 85 V HA -0.235 3.885 4.120 0.001 0.000 0.246 85 V C 2.343 178.234 176.094 -0.338 0.000 1.049 85 V CA 2.094 64.164 62.300 -0.383 0.000 1.024 85 V CB -0.783 30.551 31.823 -0.814 0.000 0.648 85 V HN 0.571 nan 8.190 nan 0.000 0.447 86 N N 0.328 118.871 118.700 -0.261 0.000 2.166 86 N HA -0.128 4.612 4.740 0.001 0.000 0.186 86 N C 1.883 177.287 175.510 -0.177 0.000 1.019 86 N CA 1.638 54.565 53.050 -0.205 0.000 0.856 86 N CB -0.275 38.155 38.487 -0.096 0.000 0.993 86 N HN 0.503 nan 8.380 nan 0.000 0.426 87 A N 1.070 123.809 122.820 -0.136 0.000 1.898 87 A HA 0.064 4.385 4.320 0.001 0.000 0.216 87 A C 2.393 179.897 177.584 -0.134 0.000 1.181 87 A CA 1.688 53.658 52.037 -0.111 0.000 0.620 87 A CB -0.666 18.287 19.000 -0.079 0.000 0.819 87 A HN 0.308 nan 8.150 nan 0.000 0.442 88 A N 0.087 122.812 122.820 -0.157 0.000 1.902 88 A HA -0.104 4.216 4.320 0.001 0.000 0.217 88 A C 2.104 179.573 177.584 -0.193 0.000 1.181 88 A CA 1.559 53.500 52.037 -0.160 0.000 0.623 88 A CB -0.626 18.277 19.000 -0.161 0.000 0.818 88 A HN 0.502 nan 8.150 nan 0.000 0.443 89 I N -0.249 120.172 120.570 -0.249 0.000 2.226 89 I HA -0.287 3.883 4.170 0.001 0.000 0.245 89 I C 2.938 178.939 176.117 -0.194 0.000 1.100 89 I CA 1.119 62.248 61.300 -0.285 0.000 1.374 89 I CB -0.328 37.368 38.000 -0.507 0.000 1.057 89 I HN 0.353 nan 8.210 nan 0.000 0.413 90 A N 0.079 122.801 122.820 -0.164 0.000 1.972 90 A HA -0.152 4.169 4.320 0.001 0.000 0.219 90 A C 1.995 179.522 177.584 -0.096 0.000 1.169 90 A CA 1.398 53.369 52.037 -0.109 0.000 0.635 90 A CB -0.290 18.656 19.000 -0.090 0.000 0.810 90 A HN 0.359 nan 8.150 nan 0.000 0.446 91 E N 0.167 120.302 120.200 -0.108 0.000 2.465 91 E HA 0.038 4.388 4.350 0.001 0.000 0.191 91 E C -0.649 175.888 176.600 -0.106 0.000 1.053 91 E CA 0.163 56.506 56.400 -0.096 0.000 0.869 91 E CB -0.096 29.548 29.700 -0.094 0.000 0.977 91 E HN 0.498 nan 8.360 nan 0.000 0.483 92 D N 0.590 120.911 120.400 -0.132 0.000 2.699 92 D HA -0.196 4.445 4.640 0.001 0.000 0.239 92 D C -0.199 175.966 176.300 -0.224 0.000 1.136 92 D CA 0.902 54.803 54.000 -0.165 0.000 0.668 92 D CB -1.277 39.454 40.800 -0.115 0.000 1.060 92 D HN 0.277 nan 8.370 nan 0.000 0.429 93 M N -0.530 118.927 119.600 -0.238 0.000 2.602 93 M HA 0.402 4.883 4.480 0.001 0.000 0.312 93 M C -0.112 176.005 176.300 -0.306 0.000 1.181 93 M CA -0.861 54.295 55.300 -0.241 0.000 0.910 93 M CB 1.775 34.304 32.600 -0.117 0.000 1.723 93 M HN -0.149 nan 8.290 nan 0.000 0.459 94 Y N 0.379 120.593 120.300 -0.144 0.000 2.301 94 Y HA 0.486 5.037 4.550 0.001 0.000 0.328 94 Y C -0.054 175.779 175.900 -0.112 0.000 1.242 94 Y CA -0.417 57.597 58.100 -0.145 0.000 1.323 94 Y CB 1.008 39.366 38.460 -0.168 0.000 1.266 94 Y HN 0.345 nan 8.280 nan 0.000 0.527 95 V N 5.286 125.226 119.914 0.044 0.000 2.483 95 V HA 0.474 4.595 4.120 0.001 0.000 0.297 95 V C -0.833 175.237 176.094 -0.040 0.000 1.027 95 V CA -0.815 61.466 62.300 -0.032 0.000 0.855 95 V CB 0.903 32.654 31.823 -0.119 0.000 0.995 95 V HN 0.646 nan 8.190 nan 0.000 0.424 96 I N 7.836 128.388 120.570 -0.029 0.000 2.301 96 I HA 0.375 4.546 4.170 0.001 0.000 0.292 96 I C 0.039 176.168 176.117 0.021 0.000 1.046 96 I CA -0.137 61.133 61.300 -0.050 0.000 1.282 96 I CB 1.172 39.119 38.000 -0.087 0.000 1.409 96 I HN 0.461 nan 8.210 nan 0.000 0.484 97 I N 5.843 126.447 120.570 0.057 0.000 2.294 97 I HA 0.068 4.238 4.170 0.001 0.000 0.295 97 I C -0.077 176.261 176.117 0.369 0.000 1.098 97 I CA -0.075 61.340 61.300 0.192 0.000 1.277 97 I CB 0.320 38.423 38.000 0.172 0.000 1.434 97 I HN 0.542 nan 8.210 nan 0.000 0.498 98 D N 6.820 127.410 120.400 0.317 0.000 2.317 98 D HA 0.111 4.751 4.640 0.001 0.000 0.234 98 D C -0.647 175.836 176.300 0.306 0.000 1.112 98 D CA -0.333 53.866 54.000 0.333 0.000 0.840 98 D CB 0.685 41.628 40.800 0.237 0.000 1.078 98 D HN 0.290 nan 8.370 nan 0.000 0.486 99 F N 4.410 124.462 119.950 0.171 0.000 2.464 99 F HA 0.159 4.686 4.527 0.001 0.000 0.353 99 F C 0.169 175.928 175.800 -0.068 0.000 1.191 99 F CA -0.682 57.191 58.000 -0.211 0.000 1.147 99 F CB 0.130 39.091 39.000 -0.066 0.000 1.294 99 F HN 0.491 nan 8.300 nan 0.000 0.583 100 H N 4.193 123.041 119.070 -0.369 0.000 3.198 100 H HA 0.225 4.781 4.556 0.001 0.000 0.255 100 H C -0.421 174.593 175.328 -0.525 0.000 1.729 100 H CA 0.163 55.939 56.048 -0.452 0.000 1.495 100 H CB -0.085 29.337 29.762 -0.567 0.000 1.807 100 H HN 0.467 nan 8.280 nan 0.000 0.554 101 S N 1.547 116.935 115.700 -0.521 0.000 2.599 101 S HA 0.287 4.758 4.470 0.001 0.000 0.294 101 S C -0.079 174.399 174.600 -0.202 0.000 1.094 101 S CA -0.728 57.267 58.200 -0.342 0.000 0.931 101 S CB 0.854 63.868 63.200 -0.311 0.000 1.093 101 S HN 0.732 nan 8.310 nan 0.000 0.488 102 H N 1.652 120.803 119.070 0.134 0.000 2.785 102 H HA 0.305 4.861 4.556 0.001 0.000 0.268 102 H C 0.063 175.542 175.328 0.252 0.000 1.153 102 H CA 0.229 56.393 56.048 0.194 0.000 1.111 102 H CB 0.458 30.289 29.762 0.114 0.000 1.633 102 H HN 0.825 nan 8.280 nan 0.000 0.576 103 E N -0.694 119.653 120.200 0.246 0.000 3.313 103 E HA 0.334 4.685 4.350 0.001 0.000 0.164 103 E C 0.648 177.180 176.600 -0.114 0.000 0.947 103 E CA 0.004 56.474 56.400 0.117 0.000 1.390 103 E CB 0.027 29.768 29.700 0.069 0.000 1.058 103 E HN 0.056 nan 8.360 nan 0.000 0.436 104 A N 2.106 124.574 122.820 -0.586 0.000 1.940 104 A HA -0.248 4.073 4.320 0.001 0.000 0.219 104 A C 2.181 179.408 177.584 -0.594 0.000 1.176 104 A CA 1.875 53.493 52.037 -0.699 0.000 0.631 104 A CB -1.108 17.120 19.000 -1.286 0.000 0.814 104 A HN 0.655 nan 8.150 nan 0.000 0.446 105 H N -0.228 118.440 119.070 -0.669 0.000 2.521 105 H HA -0.041 4.516 4.556 0.001 0.000 0.286 105 H C 1.367 176.681 175.328 -0.023 0.000 1.034 105 H CA 1.729 57.628 56.048 -0.248 0.000 1.278 105 H CB -1.025 28.698 29.762 -0.064 0.000 1.386 105 H HN 0.502 nan 8.280 nan 0.000 0.567 106 T N -2.844 111.392 114.554 -0.529 0.000 3.069 106 T HA 0.092 4.443 4.350 0.001 0.000 0.252 106 T C 0.217 174.865 174.700 -0.087 0.000 1.053 106 T CA 0.160 62.075 62.100 -0.309 0.000 0.964 106 T CB 0.122 68.773 68.868 -0.361 0.000 1.005 106 T HN 0.163 nan 8.240 nan 0.000 0.532 107 D N 0.639 121.035 120.400 -0.007 0.000 2.945 107 D HA 0.188 4.828 4.640 0.001 0.000 0.369 107 D C 1.195 177.561 176.300 0.111 0.000 1.294 107 D CA -0.328 53.733 54.000 0.102 0.000 0.778 107 D CB 0.438 41.403 40.800 0.275 0.000 1.188 107 D HN 0.251 nan 8.370 nan 0.000 0.479 108 Q N 0.318 120.173 119.800 0.093 0.000 2.096 108 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 108 Q C 1.787 177.831 176.000 0.073 0.000 0.982 108 Q CA 1.725 57.608 55.803 0.133 0.000 0.850 108 Q CB 0.170 28.997 28.738 0.148 0.000 0.901 108 Q HN 0.402 nan 8.270 nan 0.000 0.422 109 A N -0.121 122.728 122.820 0.048 0.000 1.940 109 A HA -0.192 4.128 4.320 0.001 0.000 0.219 109 A C 2.190 179.792 177.584 0.030 0.000 1.176 109 A CA 1.972 54.021 52.037 0.020 0.000 0.631 109 A CB -0.934 18.067 19.000 0.002 0.000 0.814 109 A HN 0.488 nan 8.150 nan 0.000 0.446 110 T N 0.223 114.823 114.554 0.078 0.000 2.777 110 T HA 0.017 4.367 4.350 0.001 0.000 0.266 110 T C 2.243 177.015 174.700 0.118 0.000 1.040 110 T CA 1.490 63.680 62.100 0.149 0.000 1.141 110 T CB -0.457 68.584 68.868 0.288 0.000 0.868 110 T HN 0.603 nan 8.240 nan 0.000 0.444 111 A N 1.030 123.828 122.820 -0.036 0.000 1.908 111 A HA -0.066 4.255 4.320 0.001 0.000 0.218 111 A C 2.581 180.105 177.584 -0.101 0.000 1.181 111 A CA 1.411 53.189 52.037 -0.432 0.000 0.627 111 A CB -1.048 17.819 19.000 -0.221 0.000 0.818 111 A HN 0.356 nan 8.150 nan 0.000 0.445 112 V N 0.035 119.943 119.914 -0.010 0.000 2.358 112 V HA -0.237 3.883 4.120 0.001 0.000 0.246 112 V C 2.650 178.771 176.094 0.045 0.000 1.047 112 V CA 2.208 64.515 62.300 0.012 0.000 1.035 112 V CB -0.801 31.007 31.823 -0.025 0.000 0.658 112 V HN 0.688 nan 8.190 nan 0.000 0.452 113 R N -0.554 119.980 120.500 0.057 0.000 2.081 113 R HA -0.213 4.128 4.340 0.001 0.000 0.235 113 R C 2.307 178.744 176.300 0.229 0.000 1.131 113 R CA 2.134 58.280 56.100 0.077 0.000 0.960 113 R CB -0.441 29.844 30.300 -0.025 0.000 0.856 113 R HN 0.468 nan 8.270 nan 0.000 0.436 114 F N 0.491 120.519 119.950 0.130 0.000 2.102 114 F HA -0.169 4.359 4.527 0.001 0.000 0.298 114 F C 1.596 177.237 175.800 -0.266 0.000 1.105 114 F CA 1.570 59.566 58.000 -0.006 0.000 1.239 114 F CB -0.355 38.465 39.000 -0.300 0.000 0.991 114 F HN -0.043 nan 8.300 nan 0.000 0.474 115 F N 0.968 120.953 119.950 0.059 0.000 2.234 115 F HA -0.086 4.441 4.527 0.001 0.000 0.299 115 F C 2.385 178.112 175.800 -0.122 0.000 1.087 115 F CA 1.476 59.427 58.000 -0.081 0.000 1.340 115 F CB -0.826 38.113 39.000 -0.102 0.000 1.031 115 F HN 0.060 nan 8.300 nan 0.000 0.500 116 E N -0.341 119.880 120.200 0.036 0.000 2.107 116 E HA -0.210 4.140 4.350 0.001 0.000 0.191 116 E C 1.620 178.200 176.600 -0.034 0.000 0.982 116 E CA 1.198 57.593 56.400 -0.007 0.000 0.809 116 E CB -0.165 29.527 29.700 -0.013 0.000 0.756 116 E HN 0.304 nan 8.360 nan 0.000 0.459 117 D N 0.208 120.578 120.400 -0.050 0.000 2.097 117 D HA -0.143 4.498 4.640 0.001 0.000 0.197 117 D C 2.127 178.326 176.300 -0.168 0.000 0.984 117 D CA 1.546 55.499 54.000 -0.078 0.000 0.826 117 D CB 0.124 40.933 40.800 0.015 0.000 0.973 117 D HN 0.115 nan 8.370 nan 0.000 0.460 118 V N -0.977 118.802 119.914 -0.226 0.000 2.427 118 V HA -0.033 4.087 4.120 0.001 0.000 0.248 118 V C 2.318 178.493 176.094 0.135 0.000 1.051 118 V CA 1.679 63.931 62.300 -0.080 0.000 1.048 118 V CB -1.214 30.533 31.823 -0.126 0.000 0.666 118 V HN 0.198 nan 8.190 nan 0.000 0.456 119 A N 0.764 123.687 122.820 0.170 0.000 1.930 119 A HA -0.129 4.192 4.320 0.001 0.000 0.217 119 A C 2.347 179.971 177.584 0.066 0.000 1.175 119 A CA 2.526 54.685 52.037 0.203 0.000 0.627 119 A CB -1.263 17.753 19.000 0.026 0.000 0.815 119 A HN 0.567 nan 8.150 nan 0.000 0.443 120 T N -0.044 114.492 114.554 -0.031 0.000 2.737 120 T HA -0.099 4.252 4.350 0.001 0.000 0.265 120 T C 1.921 176.539 174.700 -0.136 0.000 1.038 120 T CA 1.695 63.753 62.100 -0.071 0.000 1.144 120 T CB -0.150 68.669 68.868 -0.081 0.000 0.866 120 T HN 0.529 nan 8.240 nan 0.000 0.434 121 K N -0.187 120.030 120.400 -0.305 0.000 2.167 121 K HA 0.015 4.336 4.320 0.001 0.000 0.203 121 K C 1.076 177.404 176.600 -0.454 0.000 1.052 121 K CA 1.056 57.011 56.287 -0.554 0.000 0.956 121 K CB 0.084 31.900 32.500 -1.139 0.000 0.735 121 K HN 0.442 nan 8.250 nan 0.000 0.451 122 Y N -1.631 118.744 120.300 0.125 0.000 2.563 122 Y HA 0.265 4.816 4.550 0.001 0.000 0.250 122 Y C 1.865 177.890 175.900 0.208 0.000 1.126 122 Y CA -0.551 57.678 58.100 0.216 0.000 1.231 122 Y CB -0.201 38.333 38.460 0.122 0.000 1.288 122 Y HN -0.019 nan 8.280 nan 0.000 0.537 123 G N 1.023 109.982 108.800 0.266 0.000 2.485 123 G HA2 -0.318 3.642 3.960 0.001 0.000 0.221 123 G HA3 -0.318 3.642 3.960 0.001 0.000 0.221 123 G C 1.485 176.450 174.900 0.109 0.000 1.115 123 G CA 1.244 46.487 45.100 0.239 0.000 0.751 123 G HN 0.588 nan 8.290 nan 0.000 0.567 124 Q N -0.997 118.782 119.800 -0.035 0.000 2.437 124 Q HA 0.005 4.345 4.340 0.001 0.000 0.210 124 Q C -0.068 175.765 176.000 -0.278 0.000 0.972 124 Q CA 0.331 56.011 55.803 -0.206 0.000 0.903 124 Q CB -0.316 28.206 28.738 -0.359 0.000 0.967 124 Q HN 0.520 nan 8.270 nan 0.000 0.486 125 Y N 1.248 121.585 120.300 0.060 0.000 2.313 125 Y HA 0.138 4.689 4.550 0.001 0.000 0.332 125 Y C 0.544 176.459 175.900 0.024 0.000 1.071 125 Y CA -0.976 57.142 58.100 0.030 0.000 1.169 125 Y CB 1.185 39.655 38.460 0.017 0.000 1.192 125 Y HN -0.020 nan 8.280 nan 0.000 0.487 126 D N 1.521 122.020 120.400 0.164 0.000 2.350 126 D HA -0.120 4.521 4.640 0.001 0.000 0.216 126 D C 0.965 177.353 176.300 0.146 0.000 0.968 126 D CA 0.976 55.055 54.000 0.131 0.000 0.894 126 D CB -0.058 40.805 40.800 0.106 0.000 0.909 126 D HN 0.652 nan 8.370 nan 0.000 0.520 127 N N -0.380 118.375 118.700 0.091 0.000 2.396 127 N HA -0.054 4.686 4.740 0.001 0.000 0.180 127 N C 0.240 175.804 175.510 0.090 0.000 1.028 127 N CA 0.255 53.317 53.050 0.020 0.000 0.893 127 N CB 0.221 38.642 38.487 -0.109 0.000 0.967 127 N HN -0.018 nan 8.380 nan 0.000 0.440 128 V N 2.057 121.991 119.914 0.033 0.000 2.470 128 V HA 0.174 4.294 4.120 0.001 0.000 0.276 128 V C 0.169 176.142 176.094 -0.201 0.000 1.040 128 V CA -0.135 62.096 62.300 -0.115 0.000 1.008 128 V CB 0.366 32.090 31.823 -0.166 0.000 0.990 128 V HN 0.121 nan 8.190 nan 0.000 0.477 129 I N 5.457 125.895 120.570 -0.220 0.000 2.433 129 I HA 0.426 4.596 4.170 0.001 0.000 0.292 129 I C -0.988 175.000 176.117 -0.216 0.000 1.001 129 I CA -0.639 60.550 61.300 -0.184 0.000 1.119 129 I CB 1.754 39.665 38.000 -0.149 0.000 1.289 129 I HN 0.462 nan 8.210 nan 0.000 0.438 130 Y N 4.051 124.379 120.300 0.046 0.000 2.328 130 Y HA 0.355 4.906 4.550 0.001 0.000 0.337 130 Y C 0.254 176.173 175.900 0.032 0.000 1.008 130 Y CA -0.586 57.584 58.100 0.116 0.000 1.129 130 Y CB 1.080 39.558 38.460 0.030 0.000 1.185 130 Y HN 0.467 nan 8.280 nan 0.000 0.476 131 E N 5.105 125.483 120.200 0.298 0.000 2.149 131 E HA 0.235 4.586 4.350 0.001 0.000 0.255 131 E C 0.451 177.268 176.600 0.362 0.000 0.888 131 E CA -0.276 56.245 56.400 0.201 0.000 0.742 131 E CB 0.507 30.299 29.700 0.153 0.000 1.164 131 E HN 0.879 nan 8.360 nan 0.000 0.422 132 I N 2.558 123.213 120.570 0.140 0.000 3.111 132 I HA 0.117 4.287 4.170 0.001 0.000 0.272 132 I C -0.306 176.127 176.117 0.527 0.000 1.268 132 I CA 0.376 61.747 61.300 0.119 0.000 1.467 132 I CB 0.205 37.996 38.000 -0.347 0.000 1.087 132 I HN 0.365 nan 8.210 nan 0.000 0.467 133 Y N 2.304 122.773 120.300 0.281 0.000 2.323 133 Y HA 0.231 4.782 4.550 0.001 0.000 0.333 133 Y C 0.658 176.591 175.900 0.055 0.000 1.173 133 Y CA -1.868 56.351 58.100 0.198 0.000 1.342 133 Y CB -0.145 38.384 38.460 0.116 0.000 1.168 133 Y HN 0.065 nan 8.280 nan 0.000 0.464 134 N N 3.096 121.953 118.700 0.261 0.000 2.055 134 N HA -0.222 4.519 4.740 0.001 0.000 0.200 134 N C -0.323 175.143 175.510 -0.073 0.000 1.037 134 N CA 2.532 55.589 53.050 0.011 0.000 0.881 134 N CB 0.162 38.425 38.487 -0.372 0.000 1.075 134 N HN 0.724 nan 8.380 nan 0.000 0.470 135 E N -0.383 119.763 120.200 -0.090 0.000 2.621 135 E HA 0.324 4.675 4.350 0.001 0.000 0.263 135 E C -2.585 173.917 176.600 -0.164 0.000 1.033 135 E CA -1.707 54.638 56.400 -0.091 0.000 0.778 135 E CB 2.214 32.018 29.700 0.173 0.000 1.426 135 E HN 0.335 nan 8.360 nan 0.000 0.394 136 P HA 0.000 nan 4.420 nan 0.000 0.270 136 P C -0.047 176.936 177.300 -0.528 0.000 1.223 136 P CA 0.217 62.920 63.100 -0.662 0.000 0.785 136 P CB 0.895 32.122 31.700 -0.790 0.000 0.923 137 L N 1.306 122.238 121.223 -0.485 0.000 2.945 137 L HA 0.231 4.571 4.340 0.001 0.000 0.171 137 L C 1.028 177.569 176.870 -0.548 0.000 1.669 137 L CA -0.456 53.900 54.840 -0.806 0.000 1.963 137 L CB -0.347 41.383 42.059 -0.548 0.000 2.719 137 L HN 0.242 nan 8.230 nan 0.000 0.570 138 Q N 2.075 121.645 119.800 -0.383 0.000 3.181 138 Q HA 0.297 4.638 4.340 0.001 0.000 0.293 138 Q C -0.476 175.468 176.000 -0.093 0.000 1.406 138 Q CA -0.063 55.646 55.803 -0.156 0.000 1.026 138 Q CB -0.289 28.432 28.738 -0.029 0.000 1.630 138 Q HN 0.347 nan 8.270 nan 0.000 0.553 139 I N -3.598 116.897 120.570 -0.125 0.000 3.217 139 I HA 0.584 4.755 4.170 0.001 0.000 0.308 139 I C -0.029 176.052 176.117 -0.060 0.000 1.091 139 I CA -1.192 60.046 61.300 -0.104 0.000 1.013 139 I CB 1.829 39.708 38.000 -0.201 0.000 1.250 139 I HN -0.081 nan 8.210 nan 0.000 0.496 140 S N 2.345 118.012 115.700 -0.054 0.000 2.499 140 S HA 0.074 4.545 4.470 0.001 0.000 0.275 140 S C 0.548 175.158 174.600 0.018 0.000 1.257 140 S CA -0.627 57.574 58.200 0.001 0.000 1.050 140 S CB 0.295 63.489 63.200 -0.009 0.000 0.937 140 S HN 0.859 nan 8.310 nan 0.000 0.490 141 W N 6.243 127.506 121.300 -0.062 0.000 2.378 141 W HA -0.162 4.499 4.660 0.001 0.000 0.313 141 W C 1.647 178.158 176.519 -0.013 0.000 1.197 141 W CA 2.081 59.400 57.345 -0.044 0.000 1.304 141 W CB -0.692 28.748 29.460 -0.033 0.000 1.148 141 W HN 0.703 nan 8.180 nan 0.000 0.494 142 V N 0.487 120.342 119.914 -0.098 0.000 2.427 142 V HA -0.249 3.872 4.120 0.001 0.000 0.248 142 V C 1.693 177.681 176.094 -0.178 0.000 1.051 142 V CA 2.335 64.520 62.300 -0.191 0.000 1.048 142 V CB -1.106 30.722 31.823 0.008 0.000 0.666 142 V HN 0.165 nan 8.190 nan 0.000 0.456 143 N N -0.099 118.538 118.700 -0.104 0.000 2.388 143 N HA 0.032 4.773 4.740 0.001 0.000 0.176 143 N C 1.192 176.658 175.510 -0.074 0.000 1.062 143 N CA 1.186 54.192 53.050 -0.073 0.000 0.895 143 N CB 0.200 38.671 38.487 -0.026 0.000 1.018 143 N HN 0.616 nan 8.380 nan 0.000 0.456 144 D N 0.366 120.693 120.400 -0.121 0.000 2.995 144 D HA 0.216 4.856 4.640 0.001 0.000 0.289 144 D C 2.069 178.288 176.300 -0.136 0.000 1.116 144 D CA 0.061 53.980 54.000 -0.135 0.000 0.994 144 D CB 0.391 41.013 40.800 -0.298 0.000 1.209 144 D HN 0.065 nan 8.370 nan 0.000 0.458 145 I N 1.357 121.797 120.570 -0.217 0.000 2.193 145 I HA -0.168 4.003 4.170 0.001 0.000 0.240 145 I C 2.528 178.485 176.117 -0.267 0.000 1.084 145 I CA 0.926 62.122 61.300 -0.174 0.000 1.365 145 I CB -0.114 37.782 38.000 -0.174 0.000 1.064 145 I HN -0.107 nan 8.210 nan 0.000 0.410 146 K N 1.043 121.044 120.400 -0.665 0.000 2.032 146 K HA -0.173 4.147 4.320 0.001 0.000 0.209 146 K C -0.574 175.878 176.600 -0.247 0.000 1.048 146 K CA 1.828 57.738 56.287 -0.627 0.000 0.927 146 K CB -0.811 31.190 32.500 -0.831 0.000 0.712 146 K HN 0.163 nan 8.250 nan 0.000 0.441 147 P HA -0.157 nan 4.420 nan 0.000 0.216 147 P C 0.900 178.189 177.300 -0.018 0.000 1.153 147 P CA 1.010 64.069 63.100 -0.068 0.000 0.848 147 P CB -0.123 31.558 31.700 -0.032 0.000 0.787 148 Y N 0.880 121.142 120.300 -0.063 0.000 2.181 148 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 148 Y C 2.289 178.159 175.900 -0.051 0.000 1.146 148 Y CA 1.797 59.886 58.100 -0.017 0.000 1.164 148 Y CB -1.016 37.488 38.460 0.074 0.000 0.982 148 Y HN -0.125 nan 8.280 nan 0.000 0.515 149 A N 0.492 123.278 122.820 -0.057 0.000 1.877 149 A HA -0.204 4.116 4.320 0.001 0.000 0.216 149 A C 2.065 179.512 177.584 -0.229 0.000 1.186 149 A CA 1.932 53.871 52.037 -0.163 0.000 0.620 149 A CB -0.793 18.199 19.000 -0.013 0.000 0.822 149 A HN 0.656 nan 8.150 nan 0.000 0.443 150 E N -0.910 119.192 120.200 -0.164 0.000 2.077 150 E HA -0.138 4.213 4.350 0.001 0.000 0.193 150 E C 2.108 178.603 176.600 -0.174 0.000 0.989 150 E CA 1.648 57.965 56.400 -0.139 0.000 0.800 150 E CB -0.326 29.315 29.700 -0.098 0.000 0.746 150 E HN 0.591 nan 8.360 nan 0.000 0.452 151 T N 0.626 115.058 114.554 -0.202 0.000 2.708 151 T HA -0.135 4.215 4.350 0.001 0.000 0.266 151 T C 2.071 176.608 174.700 -0.271 0.000 1.037 151 T CA 1.218 63.194 62.100 -0.205 0.000 1.146 151 T CB -0.189 68.566 68.868 -0.188 0.000 0.865 151 T HN -0.022 nan 8.240 nan 0.000 0.435 152 V N 1.118 120.775 119.914 -0.429 0.000 2.358 152 V HA -0.088 4.033 4.120 0.001 0.000 0.246 152 V C 2.368 178.240 176.094 -0.370 0.000 1.047 152 V CA 1.274 63.303 62.300 -0.452 0.000 1.035 152 V CB -0.592 30.801 31.823 -0.718 0.000 0.658 152 V HN 0.461 nan 8.190 nan 0.000 0.452 153 I N 0.345 120.716 120.570 -0.332 0.000 2.208 153 I HA -0.259 3.912 4.170 0.001 0.000 0.245 153 I C 2.246 178.237 176.117 -0.210 0.000 1.097 153 I CA 1.711 62.850 61.300 -0.268 0.000 1.363 153 I CB -0.441 37.446 38.000 -0.189 0.000 1.051 153 I HN 0.324 nan 8.210 nan 0.000 0.413 154 D N 0.641 120.937 120.400 -0.174 0.000 2.144 154 D HA -0.133 4.507 4.640 0.001 0.000 0.200 154 D C 2.176 178.398 176.300 -0.129 0.000 0.978 154 D CA 0.915 54.837 54.000 -0.130 0.000 0.833 154 D CB -0.178 40.559 40.800 -0.105 0.000 0.961 154 D HN 0.195 nan 8.370 nan 0.000 0.470 155 K N 0.529 120.839 120.400 -0.150 0.000 2.057 155 K HA 0.000 4.321 4.320 0.001 0.000 0.206 155 K C 2.353 178.873 176.600 -0.134 0.000 1.050 155 K CA 0.305 56.518 56.287 -0.123 0.000 0.935 155 K CB -0.351 32.079 32.500 -0.116 0.000 0.715 155 K HN 0.268 nan 8.250 nan 0.000 0.439 156 I N 0.768 121.219 120.570 -0.199 0.000 2.226 156 I HA -0.249 3.922 4.170 0.001 0.000 0.245 156 I C 2.277 178.280 176.117 -0.191 0.000 1.100 156 I CA 1.197 62.344 61.300 -0.255 0.000 1.374 156 I CB -0.156 37.548 38.000 -0.493 0.000 1.057 156 I HN 0.106 nan 8.210 nan 0.000 0.413 157 R N 0.634 121.036 120.500 -0.164 0.000 2.237 157 R HA -0.029 4.312 4.340 0.001 0.000 0.219 157 R C 2.199 178.457 176.300 -0.070 0.000 1.080 157 R CA 0.949 56.987 56.100 -0.103 0.000 0.995 157 R CB -0.275 29.973 30.300 -0.088 0.000 0.875 157 R HN 0.342 nan 8.270 nan 0.000 0.462 158 A N 0.499 123.275 122.820 -0.073 0.000 2.119 158 A HA -0.027 4.293 4.320 0.001 0.000 0.217 158 A C 1.850 179.407 177.584 -0.045 0.000 1.153 158 A CA 0.939 52.943 52.037 -0.054 0.000 0.692 158 A CB -0.056 18.911 19.000 -0.055 0.000 0.799 158 A HN 0.181 nan 8.150 nan 0.000 0.458 159 I N -1.734 118.805 120.570 -0.050 0.000 3.194 159 I HA 0.096 4.266 4.170 0.001 0.000 0.271 159 I C 0.099 176.205 176.117 -0.018 0.000 1.150 159 I CA 0.345 61.623 61.300 -0.035 0.000 1.440 159 I CB 0.429 38.407 38.000 -0.038 0.000 1.276 159 I HN 0.151 nan 8.210 nan 0.000 0.457 160 D N 1.496 121.885 120.400 -0.017 0.000 2.408 160 D HA 0.192 4.833 4.640 0.001 0.000 0.261 160 D C -1.943 174.363 176.300 0.010 0.000 1.190 160 D CA -2.272 51.743 54.000 0.026 0.000 0.910 160 D CB 1.493 42.359 40.800 0.110 0.000 1.097 160 D HN -0.067 nan 8.370 nan 0.000 0.522 161 P HA 0.029 nan 4.420 nan 0.000 0.225 161 P C -0.534 176.781 177.300 0.025 0.000 1.156 161 P CA 0.443 63.544 63.100 0.001 0.000 0.787 161 P CB 0.454 32.153 31.700 -0.002 0.000 0.802 162 D N 1.355 121.786 120.400 0.052 0.000 2.349 162 D HA 0.348 4.988 4.640 0.001 0.000 0.232 162 D C 0.150 176.521 176.300 0.117 0.000 1.071 162 D CA 0.087 54.129 54.000 0.070 0.000 0.832 162 D CB 0.470 41.306 40.800 0.059 0.000 1.086 162 D HN 0.260 nan 8.370 nan 0.000 0.504 163 N N 0.391 119.164 118.700 0.121 0.000 3.951 163 N HA 0.252 4.993 4.740 0.001 0.000 0.222 163 N C -1.991 173.600 175.510 0.136 0.000 1.352 163 N CA -0.940 52.213 53.050 0.172 0.000 0.852 163 N CB 0.638 39.339 38.487 0.357 0.000 1.444 163 N HN 0.179 nan 8.380 nan 0.000 0.473 164 L N 0.089 121.392 121.223 0.133 0.000 2.295 164 L HA 0.739 5.080 4.340 0.001 0.000 0.285 164 L C -1.280 175.659 176.870 0.114 0.000 1.035 164 L CA -0.431 54.466 54.840 0.095 0.000 0.806 164 L CB 0.531 42.638 42.059 0.081 0.000 1.214 164 L HN 0.693 nan 8.230 nan 0.000 0.426 165 I N 5.619 126.223 120.570 0.056 0.000 2.436 165 I HA 0.407 4.578 4.170 0.001 0.000 0.289 165 I C -0.904 175.179 176.117 -0.058 0.000 1.010 165 I CA -0.893 60.423 61.300 0.025 0.000 1.098 165 I CB 2.069 40.040 38.000 -0.048 0.000 1.266 165 I HN 0.271 nan 8.210 nan 0.000 0.434 166 V N 7.117 126.994 119.914 -0.061 0.000 2.398 166 V HA 0.383 4.503 4.120 0.001 0.000 0.286 166 V C -0.046 176.018 176.094 -0.050 0.000 1.026 166 V CA -0.665 61.582 62.300 -0.089 0.000 0.868 166 V CB 1.804 33.550 31.823 -0.127 0.000 0.982 166 V HN 0.378 nan 8.190 nan 0.000 0.443 167 V N 3.844 123.711 119.914 -0.078 0.000 2.398 167 V HA 0.614 4.735 4.120 0.001 0.000 0.286 167 V C 0.948 177.135 176.094 0.155 0.000 1.026 167 V CA -0.472 61.870 62.300 0.070 0.000 0.868 167 V CB 1.601 33.489 31.823 0.108 0.000 0.982 167 V HN 0.965 nan 8.190 nan 0.000 0.443 168 G N 3.237 112.122 108.800 0.142 0.000 2.554 168 G HA2 0.445 4.406 3.960 0.001 0.000 0.238 168 G HA3 0.445 4.406 3.960 0.001 0.000 0.238 168 G C 0.214 175.174 174.900 0.101 0.000 1.259 168 G CA 0.406 45.514 45.100 0.013 0.000 0.843 168 G HN 0.869 nan 8.290 nan 0.000 0.582 169 T N -0.107 114.442 114.554 -0.007 0.000 2.942 169 T HA 0.701 5.052 4.350 0.001 0.000 0.289 169 T C -2.877 171.795 174.700 -0.047 0.000 1.044 169 T CA -1.957 60.157 62.100 0.024 0.000 1.023 169 T CB 2.401 71.225 68.868 -0.074 0.000 1.123 169 T HN 0.266 nan 8.240 nan 0.000 0.512 170 P HA 0.226 nan 4.420 nan 0.000 0.270 170 P C -0.211 177.066 177.300 -0.038 0.000 1.223 170 P CA 0.395 63.463 63.100 -0.053 0.000 0.785 170 P CB -0.163 31.544 31.700 0.012 0.000 0.923 171 T N 0.301 114.793 114.554 -0.103 0.000 3.655 171 T HA -0.173 4.177 4.350 0.001 0.000 0.396 171 T C -0.326 174.564 174.700 0.318 0.000 0.764 171 T CA 0.468 62.611 62.100 0.072 0.000 2.058 171 T CB -2.339 66.675 68.868 0.243 0.000 1.737 171 T HN 0.599 nan 8.240 nan 0.000 0.746 172 W N -0.841 120.459 121.300 0.001 0.000 5.361 172 W HA -0.304 4.357 4.660 0.001 0.000 0.385 172 W C 0.761 177.266 176.519 -0.023 0.000 1.458 172 W CA 0.577 57.933 57.345 0.019 0.000 0.922 172 W CB -2.743 26.748 29.460 0.051 0.000 2.606 172 W HN 0.972 nan 8.180 nan 0.000 1.450 173 S N -1.331 114.373 115.700 0.007 0.000 3.641 173 S HA -0.289 4.182 4.470 0.001 0.000 0.346 173 S C 1.098 175.734 174.600 0.060 0.000 1.074 173 S CA 1.726 59.881 58.200 -0.075 0.000 1.026 173 S CB -1.086 61.866 63.200 -0.413 0.000 0.908 173 S HN 0.694 nan 8.310 nan 0.000 0.479 174 Q N -0.129 119.748 119.800 0.128 0.000 2.402 174 Q HA 0.088 4.428 4.340 0.001 0.000 0.231 174 Q C 0.077 176.168 176.000 0.152 0.000 0.888 174 Q CA 0.120 56.039 55.803 0.193 0.000 0.938 174 Q CB 0.296 29.194 28.738 0.266 0.000 1.086 174 Q HN 0.399 nan 8.270 nan 0.000 0.543 175 D N 1.602 122.047 120.400 0.074 0.000 3.032 175 D HA -0.027 4.613 4.640 0.001 0.000 0.241 175 D C 1.287 177.525 176.300 -0.104 0.000 1.196 175 D CA 0.120 54.120 54.000 -0.001 0.000 0.927 175 D CB 0.511 41.305 40.800 -0.009 0.000 1.129 175 D HN 0.128 nan 8.370 nan 0.000 0.458 176 V N -1.126 118.753 119.914 -0.058 0.000 2.626 176 V HA -0.238 3.883 4.120 0.001 0.000 0.252 176 V C 1.823 177.788 176.094 -0.216 0.000 1.067 176 V CA 1.463 63.682 62.300 -0.135 0.000 1.081 176 V CB -0.407 31.422 31.823 0.010 0.000 0.686 176 V HN 0.163 nan 8.190 nan 0.000 0.468 177 D N 1.350 121.672 120.400 -0.131 0.000 2.117 177 D HA -0.162 4.479 4.640 0.001 0.000 0.197 177 D C 2.076 178.253 176.300 -0.204 0.000 0.987 177 D CA 1.798 55.716 54.000 -0.137 0.000 0.829 177 D CB -0.913 39.839 40.800 -0.079 0.000 0.961 177 D HN 0.413 nan 8.370 nan 0.000 0.460 178 V N 1.587 121.374 119.914 -0.213 0.000 2.295 178 V HA -0.194 3.926 4.120 0.001 0.000 0.246 178 V C 2.913 178.710 176.094 -0.496 0.000 1.049 178 V CA 1.959 64.121 62.300 -0.230 0.000 1.024 178 V CB -1.043 30.699 31.823 -0.135 0.000 0.648 178 V HN 0.392 nan 8.190 nan 0.000 0.447 179 A N 0.732 123.028 122.820 -0.874 0.000 1.940 179 A HA -0.226 4.095 4.320 0.001 0.000 0.219 179 A C 2.520 179.517 177.584 -0.978 0.000 1.176 179 A CA 2.265 53.253 52.037 -1.748 0.000 0.631 179 A CB -0.782 17.056 19.000 -1.937 0.000 0.814 179 A HN 0.708 nan 8.150 nan 0.000 0.446 180 S N -0.526 114.793 115.700 -0.635 0.000 2.474 180 S HA -0.198 4.272 4.470 0.001 0.000 0.235 180 S C 1.709 176.168 174.600 -0.236 0.000 0.997 180 S CA 1.296 59.246 58.200 -0.417 0.000 0.949 180 S CB -0.479 62.550 63.200 -0.285 0.000 0.766 180 S HN 0.703 nan 8.310 nan 0.000 0.517 181 Q N 0.784 120.465 119.800 -0.199 0.000 2.378 181 Q HA 0.160 4.500 4.340 0.001 0.000 0.205 181 Q C -0.157 175.841 176.000 -0.003 0.000 0.954 181 Q CA 0.683 56.438 55.803 -0.079 0.000 0.901 181 Q CB -0.125 28.582 28.738 -0.053 0.000 0.981 181 Q HN 0.681 nan 8.270 nan 0.000 0.483 182 N N 0.293 119.018 118.700 0.042 0.000 2.716 182 N HA 0.197 4.937 4.740 0.001 0.000 0.245 182 N C -2.861 172.845 175.510 0.327 0.000 1.495 182 N CA -1.013 52.157 53.050 0.201 0.000 0.759 182 N CB 1.603 40.275 38.487 0.308 0.000 1.261 182 N HN -0.054 nan 8.380 nan 0.000 0.515 183 P HA 0.096 nan 4.420 nan 0.000 0.271 183 P C -0.151 177.348 177.300 0.331 0.000 1.233 183 P CA -0.083 63.142 63.100 0.208 0.000 0.789 183 P CB 1.050 32.802 31.700 0.086 0.000 0.951 184 I N 1.378 122.229 120.570 0.468 0.000 2.441 184 I HA 0.059 4.230 4.170 0.001 0.000 0.287 184 I C 0.791 177.028 176.117 0.200 0.000 1.049 184 I CA 0.119 61.598 61.300 0.298 0.000 1.381 184 I CB 0.334 38.509 38.000 0.292 0.000 1.409 184 I HN 0.246 nan 8.210 nan 0.000 0.523 185 D N 7.753 128.224 120.400 0.117 0.000 2.563 185 D HA 0.205 4.845 4.640 0.001 0.000 0.222 185 D C -0.497 175.835 176.300 0.053 0.000 1.145 185 D CA -0.118 53.931 54.000 0.082 0.000 1.001 185 D CB 0.081 40.916 40.800 0.058 0.000 1.049 185 D HN 0.256 nan 8.370 nan 0.000 0.515 186 R N 0.819 121.354 120.500 0.058 0.000 2.739 186 R HA 0.659 4.999 4.340 0.001 0.000 0.271 186 R C -0.726 175.596 176.300 0.037 0.000 1.010 186 R CA -0.984 55.133 56.100 0.028 0.000 0.897 186 R CB 1.136 31.437 30.300 0.002 0.000 1.236 186 R HN 0.211 nan 8.270 nan 0.000 0.466 187 A N 1.338 124.173 122.820 0.025 0.000 2.351 187 A HA 0.302 4.622 4.320 0.001 0.000 0.257 187 A C 0.123 177.725 177.584 0.030 0.000 1.087 187 A CA -0.189 51.867 52.037 0.033 0.000 0.798 187 A CB 0.001 19.017 19.000 0.027 0.000 1.033 187 A HN 0.774 nan 8.150 nan 0.000 0.488 188 N N -0.707 118.019 118.700 0.043 0.000 2.714 188 N HA -0.134 4.607 4.740 0.001 0.000 0.252 188 N C -0.708 174.813 175.510 0.019 0.000 1.014 188 N CA 0.989 54.065 53.050 0.043 0.000 0.735 188 N CB -1.114 37.403 38.487 0.050 0.000 0.924 188 N HN 0.486 nan 8.380 nan 0.000 0.540 189 I N -0.140 120.430 120.570 0.001 0.000 2.404 189 I HA 0.656 4.827 4.170 0.001 0.000 0.293 189 I C 0.818 176.833 176.117 -0.169 0.000 0.992 189 I CA -1.206 60.029 61.300 -0.109 0.000 1.149 189 I CB 1.446 39.364 38.000 -0.137 0.000 1.315 189 I HN 0.177 nan 8.210 nan 0.000 0.446 190 A N 6.082 128.745 122.820 -0.260 0.000 2.387 190 A HA 0.866 5.187 4.320 0.001 0.000 0.303 190 A C -1.731 175.574 177.584 -0.464 0.000 1.145 190 A CA -0.429 51.520 52.037 -0.148 0.000 0.801 190 A CB 1.304 20.367 19.000 0.105 0.000 1.342 190 A HN 0.514 nan 8.150 nan 0.000 0.440 191 Y N -0.269 120.096 120.300 0.110 0.000 2.446 191 Y HA 0.473 5.023 4.550 0.001 0.000 0.345 191 Y C 0.616 176.570 175.900 0.090 0.000 0.984 191 Y CA -0.536 57.609 58.100 0.075 0.000 1.058 191 Y CB 1.960 40.414 38.460 -0.011 0.000 1.220 191 Y HN 0.569 nan 8.280 nan 0.000 0.455 192 T N 4.466 119.116 114.554 0.160 0.000 2.870 192 T HA 0.324 4.675 4.350 0.001 0.000 0.300 192 T C -0.818 173.942 174.700 0.101 0.000 0.989 192 T CA -0.121 62.040 62.100 0.101 0.000 1.139 192 T CB 0.243 69.070 68.868 -0.067 0.000 0.920 192 T HN 0.384 nan 8.240 nan 0.000 0.537 193 L N 4.472 125.824 121.223 0.216 0.000 2.376 193 L HA 0.460 4.801 4.340 0.001 0.000 0.275 193 L C -0.963 176.188 176.870 0.468 0.000 0.987 193 L CA -0.381 54.637 54.840 0.297 0.000 0.828 193 L CB 1.105 43.389 42.059 0.374 0.000 1.249 193 L HN 0.740 nan 8.230 nan 0.000 0.409 194 H N 5.273 124.474 119.070 0.219 0.000 2.572 194 H HA 0.732 5.288 4.556 0.001 0.000 0.359 194 H C -1.375 174.019 175.328 0.110 0.000 1.134 194 H CA -0.640 55.498 56.048 0.150 0.000 1.187 194 H CB 2.055 31.895 29.762 0.129 0.000 1.597 194 H HN 0.636 nan 8.280 nan 0.000 0.524 195 F N 0.409 120.355 119.950 -0.007 0.000 2.693 195 F HA 0.470 4.998 4.527 0.001 0.000 0.309 195 F C -2.440 173.310 175.800 -0.083 0.000 1.129 195 F CA -1.065 56.873 58.000 -0.104 0.000 0.948 195 F CB 1.216 39.752 39.000 -0.773 0.000 1.315 195 F HN 0.354 nan 8.300 nan 0.000 0.447 196 Y N 1.620 122.036 120.300 0.192 0.000 2.338 196 Y HA 0.607 5.158 4.550 0.001 0.000 0.333 196 Y C 0.916 176.906 175.900 0.150 0.000 0.968 196 Y CA -0.566 57.500 58.100 -0.057 0.000 1.123 196 Y CB 2.342 40.731 38.460 -0.118 0.000 1.165 196 Y HN 0.995 nan 8.280 nan 0.000 0.452 197 A N 2.466 125.470 122.820 0.306 0.000 2.024 197 A HA -0.146 4.174 4.320 0.001 0.000 0.220 197 A C 2.159 179.891 177.584 0.246 0.000 1.164 197 A CA 2.042 54.316 52.037 0.394 0.000 0.643 197 A CB -0.858 18.392 19.000 0.417 0.000 0.806 197 A HN 1.029 nan 8.150 nan 0.000 0.451 198 G N -2.472 106.422 108.800 0.157 0.000 2.813 198 G HA2 0.183 4.143 3.960 0.001 0.000 0.209 198 G HA3 0.183 4.143 3.960 0.001 0.000 0.209 198 G C 1.119 176.024 174.900 0.007 0.000 1.150 198 G CA 1.405 46.554 45.100 0.083 0.000 0.785 198 G HN 0.456 nan 8.290 nan 0.000 0.535 199 T N -1.110 113.394 114.554 -0.083 0.000 3.057 199 T HA 0.161 4.511 4.350 0.001 0.000 0.254 199 T C 0.074 174.620 174.700 -0.256 0.000 0.965 199 T CA -0.145 61.797 62.100 -0.263 0.000 0.978 199 T CB 0.253 68.758 68.868 -0.605 0.000 1.169 199 T HN 0.382 nan 8.240 nan 0.000 0.489 200 H N 1.060 120.197 119.070 0.111 0.000 2.641 200 H HA 0.629 5.185 4.556 0.001 0.000 0.295 200 H C 0.722 176.333 175.328 0.472 0.000 1.070 200 H CA -0.663 55.443 56.048 0.096 0.000 1.257 200 H CB 1.171 30.854 29.762 -0.131 0.000 1.393 200 H HN 0.329 nan 8.280 nan 0.000 0.464 201 G N 1.158 110.270 108.800 0.521 0.000 2.773 201 G HA2 -0.033 3.927 3.960 0.001 0.000 0.186 201 G HA3 -0.033 3.927 3.960 0.001 0.000 0.186 201 G C 0.878 175.814 174.900 0.060 0.000 1.411 201 G CA -0.323 44.941 45.100 0.274 0.000 1.054 201 G HN 0.527 nan 8.290 nan 0.000 0.579 202 Q N 0.001 119.737 119.800 -0.106 0.000 2.152 202 Q HA -0.181 4.160 4.340 0.001 0.000 0.206 202 Q C 2.676 178.550 176.000 -0.211 0.000 0.985 202 Q CA 2.748 58.401 55.803 -0.250 0.000 0.863 202 Q CB -0.525 28.092 28.738 -0.202 0.000 0.904 202 Q HN 0.556 nan 8.270 nan 0.000 0.422 203 S N -1.438 114.201 115.700 -0.101 0.000 2.399 203 S HA -0.178 4.292 4.470 0.001 0.000 0.231 203 S C 1.730 176.187 174.600 -0.239 0.000 1.022 203 S CA 1.183 59.276 58.200 -0.178 0.000 0.983 203 S CB -0.673 62.407 63.200 -0.200 0.000 0.803 203 S HN 0.532 nan 8.310 nan 0.000 0.480 204 Y N 1.619 121.917 120.300 -0.003 0.000 2.286 204 Y HA 0.248 4.798 4.550 0.001 0.000 0.293 204 Y C 2.863 178.735 175.900 -0.048 0.000 1.124 204 Y CA 0.619 58.784 58.100 0.109 0.000 1.178 204 Y CB -0.161 38.523 38.460 0.374 0.000 1.010 204 Y HN 0.138 nan 8.280 nan 0.000 0.536 205 R N 0.064 120.338 120.500 -0.377 0.000 2.115 205 R HA -0.130 4.211 4.340 0.001 0.000 0.230 205 R C 1.630 177.582 176.300 -0.580 0.000 1.111 205 R CA 1.175 56.713 56.100 -0.937 0.000 0.976 205 R CB -0.238 29.184 30.300 -1.464 0.000 0.870 205 R HN 0.349 nan 8.270 nan 0.000 0.445 206 N N 1.037 119.520 118.700 -0.362 0.000 2.166 206 N HA -0.134 4.607 4.740 0.001 0.000 0.186 206 N C 1.378 176.805 175.510 -0.138 0.000 1.019 206 N CA 1.263 54.171 53.050 -0.236 0.000 0.856 206 N CB -0.037 38.337 38.487 -0.189 0.000 0.993 206 N HN 0.217 nan 8.380 nan 0.000 0.426 207 K N 0.656 120.996 120.400 -0.101 0.000 2.097 207 K HA 0.043 4.363 4.320 0.001 0.000 0.206 207 K C 2.029 178.644 176.600 0.026 0.000 1.049 207 K CA 1.200 57.466 56.287 -0.035 0.000 0.933 207 K CB -0.092 32.404 32.500 -0.006 0.000 0.717 207 K HN 0.119 nan 8.250 nan 0.000 0.442 208 A N 1.008 123.874 122.820 0.078 0.000 1.930 208 A HA -0.222 4.099 4.320 0.001 0.000 0.217 208 A C 2.157 179.890 177.584 0.247 0.000 1.175 208 A CA 1.476 53.651 52.037 0.230 0.000 0.627 208 A CB -0.426 18.845 19.000 0.452 0.000 0.815 208 A HN 0.221 nan 8.150 nan 0.000 0.443 209 Q N -0.266 119.618 119.800 0.140 0.000 2.084 209 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 209 Q C 1.988 178.034 176.000 0.077 0.000 0.978 209 Q CA 2.481 58.383 55.803 0.165 0.000 0.844 209 Q CB -0.897 27.867 28.738 0.044 0.000 0.898 209 Q HN 0.551 nan 8.270 nan 0.000 0.426 210 T N 0.248 114.813 114.554 0.019 0.000 2.720 210 T HA -0.164 4.187 4.350 0.001 0.000 0.268 210 T C 1.675 176.368 174.700 -0.011 0.000 1.037 210 T CA 1.424 63.518 62.100 -0.009 0.000 1.144 210 T CB -0.601 68.246 68.868 -0.035 0.000 0.864 210 T HN 0.486 nan 8.240 nan 0.000 0.444 211 A N 1.188 124.007 122.820 -0.003 0.000 1.877 211 A HA -0.007 4.314 4.320 0.001 0.000 0.216 211 A C 2.311 179.891 177.584 -0.006 0.000 1.186 211 A CA 1.263 53.278 52.037 -0.036 0.000 0.620 211 A CB -0.873 18.110 19.000 -0.029 0.000 0.822 211 A HN 0.480 nan 8.150 nan 0.000 0.443 212 L N -0.493 120.761 121.223 0.053 0.000 2.046 212 L HA -0.202 4.139 4.340 0.001 0.000 0.208 212 L C 2.045 178.931 176.870 0.025 0.000 1.077 212 L CA 1.456 56.326 54.840 0.049 0.000 0.747 212 L CB -0.705 41.401 42.059 0.078 0.000 0.896 212 L HN 0.307 nan 8.230 nan 0.000 0.432 213 D N -0.100 120.315 120.400 0.024 0.000 2.178 213 D HA -0.148 4.492 4.640 0.001 0.000 0.201 213 D C 1.672 177.969 176.300 -0.005 0.000 0.980 213 D CA 0.981 54.986 54.000 0.009 0.000 0.842 213 D CB -0.310 40.493 40.800 0.005 0.000 0.948 213 D HN 0.241 nan 8.370 nan 0.000 0.472 214 N N -0.268 118.421 118.700 -0.019 0.000 2.521 214 N HA 0.069 4.810 4.740 0.001 0.000 0.188 214 N C 1.177 176.670 175.510 -0.027 0.000 1.146 214 N CA 0.870 53.900 53.050 -0.033 0.000 0.893 214 N CB 0.702 39.151 38.487 -0.062 0.000 0.975 214 N HN 0.258 nan 8.380 nan 0.000 0.451 215 G N 0.791 109.585 108.800 -0.011 0.000 2.141 215 G HA2 -0.250 3.710 3.960 0.001 0.000 0.231 215 G HA3 -0.250 3.710 3.960 0.001 0.000 0.231 215 G C 0.116 175.029 174.900 0.021 0.000 0.984 215 G CA 0.327 45.431 45.100 0.006 0.000 0.660 215 G HN 0.456 nan 8.290 nan 0.000 0.525 216 I N -1.666 118.905 120.570 0.002 0.000 2.525 216 I HA 0.897 5.067 4.170 0.001 0.000 0.301 216 I C 0.406 176.596 176.117 0.122 0.000 0.992 216 I CA -0.964 60.370 61.300 0.056 0.000 1.162 216 I CB 2.031 39.948 38.000 -0.138 0.000 1.332 216 I HN 0.367 nan 8.210 nan 0.000 0.458 217 A N 6.631 129.581 122.820 0.217 0.000 2.327 217 A HA 0.763 5.083 4.320 0.001 0.000 0.283 217 A C -0.440 177.282 177.584 0.230 0.000 1.127 217 A CA -0.581 51.559 52.037 0.170 0.000 0.810 217 A CB 0.551 19.634 19.000 0.138 0.000 1.066 217 A HN 0.759 nan 8.150 nan 0.000 0.492 218 L N 1.113 122.423 121.223 0.146 0.000 2.342 218 L HA 0.646 4.986 4.340 0.001 0.000 0.271 218 L C -1.102 175.845 176.870 0.130 0.000 1.008 218 L CA -0.514 54.429 54.840 0.170 0.000 0.818 218 L CB 1.875 44.021 42.059 0.145 0.000 1.296 218 L HN 0.708 nan 8.230 nan 0.000 0.427 219 F N 1.518 121.488 119.950 0.033 0.000 2.579 219 F HA 0.558 5.086 4.527 0.001 0.000 0.325 219 F C -0.017 175.806 175.800 0.039 0.000 1.162 219 F CA -1.047 56.953 58.000 0.001 0.000 0.946 219 F CB 1.665 40.681 39.000 0.026 0.000 1.211 219 F HN 0.426 nan 8.300 nan 0.000 0.447 220 A N 3.932 126.906 122.820 0.257 0.000 3.056 220 A HA 0.300 4.620 4.320 0.001 0.000 0.274 220 A C 1.264 179.159 177.584 0.518 0.000 1.661 220 A CA 0.383 52.611 52.037 0.319 0.000 1.363 220 A CB -1.117 17.892 19.000 0.014 0.000 1.139 220 A HN 0.884 nan 8.150 nan 0.000 0.598 221 T N -1.573 113.297 114.554 0.527 0.000 3.025 221 T HA -0.044 4.306 4.350 0.001 0.000 0.270 221 T C 0.454 175.282 174.700 0.212 0.000 1.126 221 T CA 1.413 63.731 62.100 0.365 0.000 1.105 221 T CB -0.129 68.869 68.868 0.217 0.000 0.884 221 T HN 0.673 nan 8.240 nan 0.000 0.522 222 E N 0.129 120.334 120.200 0.007 0.000 2.343 222 E HA 0.453 4.803 4.350 0.001 0.000 0.286 222 E C -1.782 174.595 176.600 -0.373 0.000 0.915 222 E CA -1.145 55.039 56.400 -0.360 0.000 0.784 222 E CB 1.460 30.622 29.700 -0.897 0.000 1.251 222 E HN 0.518 nan 8.360 nan 0.000 0.407 223 W N 2.876 123.847 121.300 -0.548 0.000 3.248 223 W HA 0.735 5.395 4.660 0.001 0.000 0.311 223 W C -1.505 174.387 176.519 -1.046 0.000 1.258 223 W CA -0.848 55.846 57.345 -1.085 0.000 1.191 223 W CB 0.784 29.511 29.460 -1.222 0.000 1.389 223 W HN 0.641 nan 8.180 nan 0.000 0.561 224 G N 0.173 108.050 108.800 -1.538 0.000 2.533 224 G HA2 0.488 4.448 3.960 0.001 0.000 0.304 224 G HA3 0.488 4.448 3.960 0.001 0.000 0.304 224 G C 0.303 174.992 174.900 -0.352 0.000 1.263 224 G CA -0.161 44.313 45.100 -1.043 0.000 0.964 224 G HN 0.696 nan 8.290 nan 0.000 0.479 225 T N -2.178 112.292 114.554 -0.140 0.000 3.081 225 T HA 0.163 4.513 4.350 0.001 0.000 0.255 225 T C 1.325 176.107 174.700 0.136 0.000 1.113 225 T CA 1.044 63.233 62.100 0.148 0.000 1.082 225 T CB -0.411 68.530 68.868 0.122 0.000 0.939 225 T HN 0.871 nan 8.240 nan 0.000 0.506 226 V N -0.685 119.306 119.914 0.129 0.000 3.842 226 V HA 0.588 4.709 4.120 0.001 0.000 0.281 226 V C -0.050 176.152 176.094 0.180 0.000 1.228 226 V CA -1.533 60.852 62.300 0.141 0.000 0.897 226 V CB 0.141 32.031 31.823 0.111 0.000 1.257 226 V HN 0.085 nan 8.190 nan 0.000 0.451 227 N N 0.133 118.889 118.700 0.092 0.000 2.399 227 N HA 0.385 5.125 4.740 0.001 0.000 0.250 227 N C 1.069 176.517 175.510 -0.103 0.000 1.272 227 N CA 0.350 53.402 53.050 0.002 0.000 0.928 227 N CB 0.964 39.424 38.487 -0.045 0.000 1.158 227 N HN 0.960 nan 8.380 nan 0.000 0.463 228 A N 0.437 123.096 122.820 -0.269 0.000 2.131 228 A HA -0.190 4.131 4.320 0.001 0.000 0.220 228 A C 1.176 178.354 177.584 -0.677 0.000 1.158 228 A CA 1.695 53.373 52.037 -0.597 0.000 0.665 228 A CB -0.430 18.323 19.000 -0.411 0.000 0.795 228 A HN 0.766 nan 8.150 nan 0.000 0.460 229 D N -2.100 118.074 120.400 -0.376 0.000 2.340 229 D HA 0.243 4.884 4.640 0.001 0.000 0.220 229 D C 1.109 177.315 176.300 -0.156 0.000 1.039 229 D CA 0.823 54.674 54.000 -0.249 0.000 0.866 229 D CB -0.620 40.093 40.800 -0.145 0.000 0.913 229 D HN 0.771 nan 8.370 nan 0.000 0.523 230 G N 0.036 108.716 108.800 -0.200 0.000 2.143 230 G HA2 -0.281 3.679 3.960 0.001 0.000 0.249 230 G HA3 -0.281 3.679 3.960 0.001 0.000 0.249 230 G C 0.115 175.069 174.900 0.089 0.000 0.981 230 G CA 0.178 45.313 45.100 0.058 0.000 0.665 230 G HN 0.586 nan 8.290 nan 0.000 0.528 231 N N -0.272 118.444 118.700 0.027 0.000 3.038 231 N HA 0.733 5.473 4.740 0.001 0.000 0.307 231 N C 0.527 176.049 175.510 0.020 0.000 1.441 231 N CA 1.464 54.528 53.050 0.024 0.000 0.772 231 N CB 1.402 39.892 38.487 0.005 0.000 1.651 231 N HN 1.576 nan 8.380 nan 0.000 0.593 232 G N -1.216 107.593 108.800 0.015 0.000 2.710 232 G HA2 0.143 4.103 3.960 0.001 0.000 0.668 232 G HA3 0.143 4.103 3.960 0.001 0.000 0.668 232 G C -0.018 174.898 174.900 0.027 0.000 1.320 232 G CA -0.328 44.782 45.100 0.016 0.000 0.860 232 G HN 0.756 nan 8.290 nan 0.000 0.538 233 G N -1.559 107.258 108.800 0.029 0.000 2.572 233 G HA2 0.606 4.566 3.960 0.001 0.000 0.261 233 G HA3 0.606 4.566 3.960 0.001 0.000 0.261 233 G C 0.324 175.255 174.900 0.052 0.000 1.197 233 G CA 0.245 45.367 45.100 0.035 0.000 0.870 233 G HN 1.449 nan 8.290 nan 0.000 0.548 234 V N 2.126 122.074 119.914 0.055 0.000 2.470 234 V HA 0.041 4.162 4.120 0.001 0.000 0.276 234 V C 0.478 176.623 176.094 0.086 0.000 1.040 234 V CA -0.665 61.681 62.300 0.076 0.000 1.008 234 V CB 1.017 32.882 31.823 0.071 0.000 0.990 234 V HN 0.706 nan 8.190 nan 0.000 0.477 235 N N 5.896 124.663 118.700 0.112 0.000 2.521 235 N HA 0.174 4.914 4.740 0.001 0.000 0.236 235 N C 0.872 176.459 175.510 0.128 0.000 1.067 235 N CA -0.371 52.746 53.050 0.112 0.000 0.939 235 N CB 0.802 39.366 38.487 0.128 0.000 1.201 235 N HN 0.516 nan 8.380 nan 0.000 0.511 236 I N 2.253 122.882 120.570 0.099 0.000 2.286 236 I HA -0.234 3.937 4.170 0.001 0.000 0.248 236 I C 1.581 177.748 176.117 0.084 0.000 1.115 236 I CA 0.681 62.038 61.300 0.095 0.000 1.392 236 I CB -0.667 37.375 38.000 0.071 0.000 1.065 236 I HN 0.460 nan 8.210 nan 0.000 0.418 237 N N 1.139 119.879 118.700 0.067 0.000 2.043 237 N HA -0.190 4.550 4.740 0.001 0.000 0.193 237 N C 1.727 177.268 175.510 0.053 0.000 1.037 237 N CA 1.333 54.410 53.050 0.045 0.000 0.851 237 N CB -0.285 38.221 38.487 0.032 0.000 1.027 237 N HN 0.361 nan 8.380 nan 0.000 0.422 238 E N 0.176 120.436 120.200 0.099 0.000 2.106 238 E HA -0.052 4.299 4.350 0.001 0.000 0.192 238 E C 1.900 178.647 176.600 0.245 0.000 0.984 238 E CA 0.852 57.347 56.400 0.159 0.000 0.806 238 E CB -0.587 29.262 29.700 0.250 0.000 0.750 238 E HN 0.366 nan 8.360 nan 0.000 0.458 239 T N 1.907 116.600 114.554 0.231 0.000 2.708 239 T HA -0.139 4.212 4.350 0.001 0.000 0.266 239 T C 1.335 176.084 174.700 0.081 0.000 1.037 239 T CA 1.562 63.793 62.100 0.217 0.000 1.146 239 T CB -0.245 68.771 68.868 0.246 0.000 0.865 239 T HN 0.059 nan 8.240 nan 0.000 0.435 240 D N 1.105 121.544 120.400 0.065 0.000 2.144 240 D HA 0.006 4.646 4.640 0.001 0.000 0.199 240 D C 2.304 178.586 176.300 -0.030 0.000 0.984 240 D CA 1.152 55.166 54.000 0.023 0.000 0.834 240 D CB -0.440 40.377 40.800 0.027 0.000 0.955 240 D HN 0.400 nan 8.370 nan 0.000 0.465 241 A N -0.112 122.671 122.820 -0.062 0.000 1.898 241 A HA -0.143 4.177 4.320 0.001 0.000 0.216 241 A C 2.168 179.603 177.584 -0.249 0.000 1.181 241 A CA 1.047 52.985 52.037 -0.165 0.000 0.620 241 A CB -1.153 17.705 19.000 -0.237 0.000 0.819 241 A HN 0.287 nan 8.150 nan 0.000 0.442 242 W N -0.714 120.330 121.300 -0.426 0.000 2.381 242 W HA -0.141 4.519 4.660 0.001 0.000 0.301 242 W C 2.449 178.476 176.519 -0.819 0.000 1.205 242 W CA 1.179 58.048 57.345 -0.793 0.000 1.285 242 W CB -0.236 28.458 29.460 -1.277 0.000 1.133 242 W HN 0.174 nan 8.180 nan 0.000 0.521 243 M N -0.225 119.199 119.600 -0.294 0.000 2.213 243 M HA -0.088 4.392 4.480 0.001 0.000 0.263 243 M C 2.159 178.503 176.300 0.073 0.000 1.062 243 M CA 1.713 56.941 55.300 -0.121 0.000 1.105 243 M CB -1.947 30.669 32.600 0.026 0.000 1.385 243 M HN 0.099 nan 8.290 nan 0.000 0.417 244 A N -0.474 122.347 122.820 0.001 0.000 1.929 244 A HA -0.161 4.160 4.320 0.001 0.000 0.216 244 A C 2.069 179.687 177.584 0.055 0.000 1.176 244 A CA 1.015 53.058 52.037 0.011 0.000 0.628 244 A CB -0.959 18.030 19.000 -0.019 0.000 0.816 244 A HN 0.416 nan 8.150 nan 0.000 0.444 245 F N 0.043 119.923 119.950 -0.117 0.000 2.134 245 F HA -0.128 4.400 4.527 0.001 0.000 0.299 245 F C 1.927 177.842 175.800 0.192 0.000 1.097 245 F CA 1.345 59.310 58.000 -0.058 0.000 1.264 245 F CB -0.450 38.419 39.000 -0.218 0.000 1.001 245 F HN 0.278 nan 8.300 nan 0.000 0.479 246 F N 0.404 120.348 119.950 -0.009 0.000 2.146 246 F HA -0.167 4.360 4.527 0.001 0.000 0.298 246 F C 2.586 178.428 175.800 0.071 0.000 1.096 246 F CA 0.945 58.942 58.000 -0.005 0.000 1.275 246 F CB -0.481 38.630 39.000 0.186 0.000 1.008 246 F HN -0.070 nan 8.300 nan 0.000 0.480 247 K N 0.906 121.471 120.400 0.276 0.000 2.057 247 K HA -0.179 4.142 4.320 0.001 0.000 0.207 247 K C 1.711 178.256 176.600 -0.091 0.000 1.049 247 K CA 1.877 58.130 56.287 -0.056 0.000 0.931 247 K CB -0.293 32.036 32.500 -0.285 0.000 0.714 247 K HN 0.245 nan 8.250 nan 0.000 0.440 248 T N -1.608 112.901 114.554 -0.075 0.000 3.194 248 T HA 0.113 4.463 4.350 0.001 0.000 0.251 248 T C 0.815 175.444 174.700 -0.118 0.000 1.132 248 T CA 0.134 62.179 62.100 -0.092 0.000 1.028 248 T CB -0.013 68.817 68.868 -0.063 0.000 0.976 248 T HN 0.156 nan 8.240 nan 0.000 0.535 249 N N 1.285 119.896 118.700 -0.148 0.000 2.143 249 N HA 0.111 4.852 4.740 0.001 0.000 0.229 249 N C -0.481 174.956 175.510 -0.122 0.000 1.294 249 N CA -0.209 52.737 53.050 -0.174 0.000 0.883 249 N CB 0.495 38.774 38.487 -0.347 0.000 1.148 249 N HN 0.231 nan 8.380 nan 0.000 0.511 250 N N 1.141 119.795 118.700 -0.076 0.000 2.727 250 N HA -0.181 4.559 4.740 0.001 0.000 0.249 250 N C -0.632 174.827 175.510 -0.086 0.000 1.048 250 N CA 0.721 53.736 53.050 -0.059 0.000 0.714 250 N CB -1.334 37.104 38.487 -0.082 0.000 0.959 250 N HN 0.446 nan 8.380 nan 0.000 0.544 251 I N 0.747 121.273 120.570 -0.073 0.000 2.304 251 I HA 0.097 4.268 4.170 0.001 0.000 0.291 251 I C 0.850 176.809 176.117 -0.263 0.000 1.018 251 I CA -0.186 60.956 61.300 -0.264 0.000 1.260 251 I CB 1.196 38.916 38.000 -0.467 0.000 1.390 251 I HN -0.044 nan 8.210 nan 0.000 0.475 252 S N 4.980 120.361 115.700 -0.531 0.000 2.603 252 S HA 0.394 4.865 4.470 0.001 0.000 0.268 252 S C -0.520 173.804 174.600 -0.460 0.000 1.317 252 S CA -0.332 57.495 58.200 -0.621 0.000 1.012 252 S CB 0.646 63.227 63.200 -1.030 0.000 0.926 252 S HN 0.756 nan 8.310 nan 0.000 0.539 253 H N -2.158 116.776 119.070 -0.226 0.000 3.042 253 H HA 0.754 5.310 4.556 0.001 0.000 0.346 253 H C -1.257 174.242 175.328 0.284 0.000 1.294 253 H CA -1.167 54.943 56.048 0.103 0.000 1.141 253 H CB 0.906 30.702 29.762 0.057 0.000 1.872 253 H HN 0.672 nan 8.280 nan 0.000 0.541 254 A N 2.148 125.275 122.820 0.511 0.000 2.353 254 A HA 0.340 4.660 4.320 0.001 0.000 0.299 254 A C -0.882 176.755 177.584 0.089 0.000 1.089 254 A CA -0.912 51.292 52.037 0.278 0.000 0.736 254 A CB 1.012 20.128 19.000 0.194 0.000 1.195 254 A HN 0.834 nan 8.150 nan 0.000 0.447 255 N N 3.083 121.703 118.700 -0.135 0.000 2.514 255 N HA 0.090 4.831 4.740 0.001 0.000 0.277 255 N C -0.871 174.407 175.510 -0.387 0.000 1.126 255 N CA -0.145 52.471 53.050 -0.725 0.000 0.978 255 N CB 0.758 38.833 38.487 -0.686 0.000 1.106 255 N HN 0.782 nan 8.380 nan 0.000 0.461 256 W N 3.826 124.742 121.300 -0.640 0.000 2.335 256 W HA 0.549 5.209 4.660 0.001 0.000 0.307 256 W C -1.419 174.924 176.519 -0.293 0.000 1.117 256 W CA -0.440 56.709 57.345 -0.326 0.000 1.228 256 W CB 1.006 30.355 29.460 -0.186 0.000 1.240 256 W HN 0.538 nan 8.180 nan 0.000 0.468 257 A N 6.251 128.793 122.820 -0.464 0.000 2.594 257 A HA 0.437 4.757 4.320 0.001 0.000 0.295 257 A C -1.948 175.208 177.584 -0.714 0.000 1.071 257 A CA -0.902 50.689 52.037 -0.744 0.000 0.685 257 A CB 1.718 19.895 19.000 -1.372 0.000 1.285 257 A HN 0.718 nan 8.150 nan 0.000 0.405 258 L N 2.457 123.253 121.223 -0.712 0.000 2.433 258 L HA 0.481 4.821 4.340 0.001 0.000 0.284 258 L C -0.305 175.931 176.870 -1.056 0.000 1.120 258 L CA 0.209 54.482 54.840 -0.944 0.000 0.879 258 L CB -0.405 41.260 42.059 -0.656 0.000 1.232 258 L HN 0.862 nan 8.230 nan 0.000 0.454 259 N N 2.028 119.973 118.700 -1.259 0.000 3.355 259 N HA 0.181 4.921 4.740 0.001 0.000 0.238 259 N C -1.359 173.775 175.510 -0.626 0.000 1.466 259 N CA -0.204 52.260 53.050 -0.977 0.000 0.882 259 N CB 1.236 39.288 38.487 -0.724 0.000 1.406 259 N HN 0.520 nan 8.380 nan 0.000 0.500 260 D N -0.558 119.744 120.400 -0.162 0.000 2.620 260 D HA 0.128 4.769 4.640 0.001 0.000 0.260 260 D C -0.266 175.992 176.300 -0.070 0.000 1.367 260 D CA -0.207 53.792 54.000 -0.002 0.000 0.805 260 D CB -0.019 40.934 40.800 0.254 0.000 1.096 260 D HN 0.465 nan 8.370 nan 0.000 0.488 261 K N 0.725 121.000 120.400 -0.207 0.000 2.380 261 K HA 0.014 4.335 4.320 0.001 0.000 0.267 261 K C 0.290 176.815 176.600 -0.125 0.000 0.990 261 K CA -0.465 55.703 56.287 -0.198 0.000 0.946 261 K CB 0.452 32.736 32.500 -0.361 0.000 0.937 261 K HN -0.194 nan 8.250 nan 0.000 0.491 262 N N 3.485 122.136 118.700 -0.081 0.000 2.892 262 N HA -0.039 4.702 4.740 0.001 0.000 0.300 262 N C -1.562 173.923 175.510 -0.042 0.000 1.211 262 N CA 0.056 53.074 53.050 -0.053 0.000 1.158 262 N CB -0.266 38.197 38.487 -0.040 0.000 1.455 262 N HN 0.619 nan 8.380 nan 0.000 0.524 263 E N -1.676 118.497 120.200 -0.045 0.000 2.390 263 E HA 0.388 4.738 4.350 0.001 0.000 0.280 263 E C 0.446 177.035 176.600 -0.018 0.000 0.992 263 E CA -1.169 55.221 56.400 -0.016 0.000 0.790 263 E CB 0.109 29.820 29.700 0.017 0.000 1.248 263 E HN 0.013 nan 8.360 nan 0.000 0.447 264 G N 1.268 110.071 108.800 0.004 0.000 2.462 264 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 264 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 264 G C 1.307 176.206 174.900 -0.002 0.000 1.121 264 G CA 0.949 46.051 45.100 0.004 0.000 0.758 264 G HN 0.628 nan 8.290 nan 0.000 0.559 265 A N 0.275 123.118 122.820 0.039 0.000 2.067 265 A HA 0.294 4.614 4.320 0.001 0.000 0.219 265 A C 1.730 179.243 177.584 -0.118 0.000 1.158 265 A CA 0.682 52.746 52.037 0.044 0.000 0.661 265 A CB -0.202 18.969 19.000 0.285 0.000 0.801 265 A HN 0.252 nan 8.150 nan 0.000 0.452 266 S N -0.021 115.576 115.700 -0.172 0.000 2.549 266 S HA 0.213 4.684 4.470 0.001 0.000 0.286 266 S C 1.196 175.570 174.600 -0.376 0.000 1.314 266 S CA -0.308 57.692 58.200 -0.334 0.000 1.062 266 S CB 0.735 63.762 63.200 -0.288 0.000 0.865 266 S HN 0.409 nan 8.310 nan 0.000 0.498 267 L N 1.852 122.689 121.223 -0.643 0.000 2.093 267 L HA 0.035 4.376 4.340 0.001 0.000 0.208 267 L C 0.111 176.694 176.870 -0.479 0.000 1.085 267 L CA 1.168 55.614 54.840 -0.657 0.000 0.755 267 L CB -0.109 41.243 42.059 -1.179 0.000 0.904 267 L HN 0.552 nan 8.230 nan 0.000 0.435 268 F N -0.900 118.860 119.950 -0.316 0.000 2.470 268 F HA 0.278 4.806 4.527 0.001 0.000 0.329 268 F C 0.967 176.671 175.800 -0.160 0.000 1.072 268 F CA -1.417 56.435 58.000 -0.247 0.000 0.989 268 F CB 1.157 39.967 39.000 -0.316 0.000 1.193 268 F HN -0.172 nan 8.300 nan 0.000 0.481 269 T N -0.480 114.138 114.554 0.107 0.000 2.860 269 T HA 0.239 4.589 4.350 0.001 0.000 0.299 269 T C -2.697 172.027 174.700 0.039 0.000 1.045 269 T CA -1.888 60.235 62.100 0.039 0.000 1.071 269 T CB 0.566 69.450 68.868 0.027 0.000 0.985 269 T HN 0.175 nan 8.240 nan 0.000 0.537 270 P HA 0.216 nan 4.420 nan 0.000 0.261 270 P C 1.144 178.451 177.300 0.012 0.000 1.183 270 P CA 1.259 64.365 63.100 0.010 0.000 0.761 270 P CB -0.061 31.634 31.700 -0.008 0.000 0.785 271 G N 2.271 111.086 108.800 0.024 0.000 2.189 271 G HA2 -0.191 3.770 3.960 0.001 0.000 0.267 271 G HA3 -0.191 3.770 3.960 0.001 0.000 0.267 271 G C 0.641 175.530 174.900 -0.019 0.000 0.975 271 G CA -0.012 45.089 45.100 0.002 0.000 0.644 271 G HN 0.866 nan 8.290 nan 0.000 0.537 272 G N -1.234 107.557 108.800 -0.015 0.000 2.537 272 G HA2 0.767 4.728 3.960 0.001 0.000 0.297 272 G HA3 0.767 4.728 3.960 0.001 0.000 0.297 272 G C 0.102 174.823 174.900 -0.298 0.000 1.310 272 G CA 0.848 45.893 45.100 -0.091 0.000 1.027 272 G HN 1.111 nan 8.290 nan 0.000 0.505 273 S N -2.479 112.921 115.700 -0.500 0.000 3.359 273 S HA 0.297 4.767 4.470 0.001 0.000 0.323 273 S C 0.563 174.522 174.600 -1.068 0.000 1.143 273 S CA -0.522 56.996 58.200 -1.136 0.000 0.989 273 S CB -0.234 62.647 63.200 -0.533 0.000 1.375 273 S HN 0.513 nan 8.310 nan 0.000 0.728 274 W N 1.944 122.856 121.300 -0.646 0.000 2.341 274 W HA 0.004 4.665 4.660 0.001 0.000 0.283 274 W C 1.632 178.147 176.519 -0.007 0.000 1.215 274 W CA 0.732 57.977 57.345 -0.166 0.000 1.211 274 W CB -0.328 29.066 29.460 -0.109 0.000 1.131 274 W HN 0.444 nan 8.180 nan 0.000 0.552 275 N N -0.849 117.914 118.700 0.105 0.000 2.412 275 N HA -0.018 4.723 4.740 0.001 0.000 0.184 275 N C 0.161 175.712 175.510 0.068 0.000 1.101 275 N CA 0.667 53.777 53.050 0.099 0.000 0.881 275 N CB 0.430 38.952 38.487 0.058 0.000 0.969 275 N HN -0.145 nan 8.380 nan 0.000 0.459 276 S N 0.753 116.473 115.700 0.034 0.000 2.112 276 S HA 0.409 4.880 4.470 0.001 0.000 0.151 276 S C -0.509 174.149 174.600 0.097 0.000 1.723 276 S CA -0.547 57.679 58.200 0.044 0.000 1.263 276 S CB -0.512 62.690 63.200 0.002 0.000 1.194 276 S HN 0.040 nan 8.310 nan 0.000 0.419 277 L N 3.002 124.311 121.223 0.144 0.000 2.418 277 L HA 0.469 4.809 4.340 0.001 0.000 0.265 277 L C 1.369 178.293 176.870 0.090 0.000 1.143 277 L CA -0.705 54.237 54.840 0.170 0.000 0.809 277 L CB 1.077 43.259 42.059 0.204 0.000 1.124 277 L HN 0.508 nan 8.230 nan 0.000 0.456 278 T N -2.325 112.260 114.554 0.051 0.000 2.771 278 T HA 0.042 4.392 4.350 0.001 0.000 0.290 278 T C 1.204 175.918 174.700 0.022 0.000 1.005 278 T CA -0.098 62.013 62.100 0.019 0.000 0.944 278 T CB 1.248 70.103 68.868 -0.021 0.000 1.147 278 T HN 0.573 nan 8.240 nan 0.000 0.534 279 S N -0.362 115.348 115.700 0.017 0.000 2.368 279 S HA -0.149 4.322 4.470 0.001 0.000 0.225 279 S C 2.264 176.876 174.600 0.019 0.000 1.030 279 S CA 1.858 60.072 58.200 0.024 0.000 0.999 279 S CB -1.014 62.201 63.200 0.025 0.000 0.844 279 S HN 0.770 nan 8.310 nan 0.000 0.459 280 S N 0.155 115.855 115.700 0.000 0.000 2.356 280 S HA -0.004 4.466 4.470 0.001 0.000 0.223 280 S C 2.032 176.614 174.600 -0.029 0.000 1.032 280 S CA 1.682 59.871 58.200 -0.018 0.000 1.005 280 S CB -1.134 62.033 63.200 -0.055 0.000 0.867 280 S HN 0.702 nan 8.310 nan 0.000 0.449 281 G N 0.403 109.183 108.800 -0.033 0.000 2.442 281 G HA2 -0.152 3.808 3.960 0.001 0.000 0.219 281 G HA3 -0.152 3.808 3.960 0.001 0.000 0.219 281 G C 1.657 176.576 174.900 0.033 0.000 1.141 281 G CA 1.179 46.286 45.100 0.012 0.000 0.763 281 G HN 0.582 nan 8.290 nan 0.000 0.554 282 S N 0.455 116.176 115.700 0.035 0.000 2.368 282 S HA -0.086 4.385 4.470 0.001 0.000 0.225 282 S C 2.213 176.808 174.600 -0.009 0.000 1.030 282 S CA 1.629 59.844 58.200 0.024 0.000 0.999 282 S CB -0.160 63.065 63.200 0.042 0.000 0.844 282 S HN 0.392 nan 8.310 nan 0.000 0.459 283 K N 1.760 122.170 120.400 0.016 0.000 2.057 283 K HA 0.066 4.387 4.320 0.001 0.000 0.206 283 K C 1.774 178.400 176.600 0.044 0.000 1.050 283 K CA 1.099 57.414 56.287 0.047 0.000 0.935 283 K CB -0.794 31.758 32.500 0.088 0.000 0.715 283 K HN 0.167 nan 8.250 nan 0.000 0.439 284 V N 1.368 121.288 119.914 0.010 0.000 2.407 284 V HA -0.219 3.901 4.120 0.001 0.000 0.248 284 V C 2.434 178.395 176.094 -0.223 0.000 1.055 284 V CA 2.077 64.382 62.300 0.007 0.000 1.049 284 V CB -0.492 31.323 31.823 -0.013 0.000 0.662 284 V HN 0.444 nan 8.190 nan 0.000 0.455 285 K N 0.263 120.342 120.400 -0.535 0.000 2.032 285 K HA -0.249 4.072 4.320 0.001 0.000 0.209 285 K C 2.099 178.473 176.600 -0.375 0.000 1.048 285 K CA 2.085 57.763 56.287 -1.015 0.000 0.927 285 K CB -0.156 31.917 32.500 -0.712 0.000 0.712 285 K HN 0.580 nan 8.250 nan 0.000 0.441 286 E N 0.346 120.459 120.200 -0.145 0.000 2.072 286 E HA -0.170 4.181 4.350 0.001 0.000 0.191 286 E C 2.109 178.752 176.600 0.073 0.000 0.985 286 E CA 1.354 57.746 56.400 -0.013 0.000 0.801 286 E CB -0.099 29.615 29.700 0.025 0.000 0.750 286 E HN 0.370 nan 8.360 nan 0.000 0.452 287 I N 0.977 121.622 120.570 0.124 0.000 2.179 287 I HA -0.280 3.891 4.170 0.001 0.000 0.242 287 I C 2.364 178.689 176.117 0.347 0.000 1.088 287 I CA 1.157 62.627 61.300 0.282 0.000 1.357 287 I CB -0.217 37.993 38.000 0.350 0.000 1.051 287 I HN 0.093 nan 8.210 nan 0.000 0.409 288 I N 0.161 120.862 120.570 0.219 0.000 2.252 288 I HA -0.291 3.880 4.170 0.001 0.000 0.245 288 I C 2.547 178.806 176.117 0.236 0.000 1.102 288 I CA 1.373 62.811 61.300 0.230 0.000 1.385 288 I CB -0.411 37.710 38.000 0.200 0.000 1.064 288 I HN 0.302 nan 8.210 nan 0.000 0.414 289 Q N 0.385 120.268 119.800 0.138 0.000 2.119 289 Q HA -0.109 4.231 4.340 0.001 0.000 0.201 289 Q C 2.065 178.156 176.000 0.153 0.000 0.972 289 Q CA 1.430 57.312 55.803 0.133 0.000 0.847 289 Q CB -0.265 28.515 28.738 0.070 0.000 0.903 289 Q HN 0.608 nan 8.270 nan 0.000 0.433 290 G N -0.794 108.110 108.800 0.173 0.000 3.141 290 G HA2 -0.076 3.885 3.960 0.001 0.000 0.218 290 G HA3 -0.076 3.885 3.960 0.001 0.000 0.218 290 G C -0.067 174.935 174.900 0.169 0.000 1.170 290 G CA -0.592 44.593 45.100 0.142 0.000 0.769 290 G HN 0.157 nan 8.290 nan 0.000 0.546 291 W N 0.000 121.344 121.300 0.073 0.000 2.388 291 W HA 0.000 4.660 4.660 0.001 0.000 0.303 291 W CA 0.000 57.386 57.345 0.069 0.000 1.226 291 W CB 0.000 29.518 29.460 0.097 0.000 1.126 291 W HN 0.000 nan 8.180 nan 0.000 0.535