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 2j8g_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKKNDLFVDV SSHNGYDITG ILEQMGTTNT IIKISESTTY LNPCLSAQVE DATA SEQUENCE QSNPIGFYHF ARFGGDVAEA EREAQFFLDN VPMQVKYLVL DYQDDPSGDA DATA SEQUENCE QANTNACLRF MQMIADAGYK PIYYSYKPFT HDNVDYQQIL AQFPNSLWIA DATA SEQUENCE GYGLNDGTAN FEYFPSMDGI RWWQYSSNPF DKNIVLLDDE EDDKPKTAGT DATA SEQUENCE WKQDSKGWWF RRNNGSFPYN KWEKIGGVWY YFDSKGYCLT SEWLKDNEKW DATA SEQUENCE YYLKDNGAMA TGWVLVGSEW YYMDDSGAMV TGWVKYKNNW YYMTNERGNM DATA SEQUENCE VSNEFIKSGK GWYFMNTNGE LADNPSFTKE PDGLITVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.210 176.094 0.193 0.000 1.182 2 V CA 0.000 62.391 62.300 0.152 0.000 1.235 2 V CB 0.000 31.897 31.823 0.124 0.000 1.184 3 K N 0.377 120.884 120.400 0.178 0.000 2.352 3 K HA 0.589 4.912 4.320 0.004 0.000 0.240 3 K C -0.640 176.091 176.600 0.218 0.000 1.017 3 K CA -1.003 55.395 56.287 0.186 0.000 0.851 3 K CB 1.870 34.456 32.500 0.143 0.000 1.261 3 K HN 0.854 nan 8.250 nan 0.000 0.451 4 K N 2.119 122.653 120.400 0.224 0.000 2.543 4 K HA -0.140 4.182 4.320 0.004 0.000 0.279 4 K C 0.126 176.875 176.600 0.249 0.000 1.001 4 K CA 0.734 57.172 56.287 0.251 0.000 1.088 4 K CB -0.042 32.605 32.500 0.245 0.000 0.863 4 K HN 0.579 nan 8.250 nan 0.000 0.488 5 N N 0.768 119.625 118.700 0.260 0.000 2.936 5 N HA -0.182 4.561 4.740 0.004 0.000 0.236 5 N C -0.641 174.986 175.510 0.196 0.000 0.930 5 N CA 1.163 54.351 53.050 0.230 0.000 0.966 5 N CB -0.922 37.711 38.487 0.243 0.000 1.090 5 N HN 0.637 nan 8.380 nan 0.000 0.592 6 D N 0.967 121.486 120.400 0.197 0.000 2.368 6 D HA 0.336 4.979 4.640 0.004 0.000 0.240 6 D C 0.969 177.368 176.300 0.166 0.000 1.169 6 D CA 0.242 54.342 54.000 0.166 0.000 0.906 6 D CB 0.777 41.672 40.800 0.158 0.000 1.187 6 D HN 0.136 nan 8.370 nan 0.000 0.435 7 L N 1.028 122.332 121.223 0.134 0.000 2.319 7 L HA 0.638 4.981 4.340 0.004 0.000 0.267 7 L C -0.459 176.487 176.870 0.127 0.000 1.011 7 L CA -1.030 53.863 54.840 0.088 0.000 0.818 7 L CB 1.110 43.221 42.059 0.087 0.000 1.316 7 L HN 0.389 nan 8.230 nan 0.000 0.432 8 F N 0.251 120.149 119.950 -0.086 0.000 2.693 8 F HA 0.739 5.269 4.527 0.004 0.000 0.309 8 F C -1.098 174.637 175.800 -0.107 0.000 1.129 8 F CA -1.209 56.701 58.000 -0.149 0.000 0.948 8 F CB 1.046 39.859 39.000 -0.311 0.000 1.315 8 F HN 0.187 nan 8.300 nan 0.000 0.447 9 V N -0.217 119.768 119.914 0.118 0.000 2.769 9 V HA 0.841 4.964 4.120 0.004 0.000 0.312 9 V C -1.147 175.066 176.094 0.198 0.000 1.058 9 V CA -0.523 61.818 62.300 0.069 0.000 0.952 9 V CB 1.575 33.402 31.823 0.006 0.000 1.019 9 V HN 1.016 nan 8.190 nan 0.000 0.445 10 D N 2.368 122.888 120.400 0.200 0.000 2.252 10 D HA 0.709 5.352 4.640 0.004 0.000 0.245 10 D C -0.233 176.189 176.300 0.202 0.000 1.009 10 D CA -0.709 53.457 54.000 0.278 0.000 0.870 10 D CB 2.197 43.242 40.800 0.408 0.000 1.251 10 D HN 0.956 nan 8.370 nan 0.000 0.460 11 V N -0.781 119.272 119.914 0.233 0.000 3.078 11 V HA 0.928 5.051 4.120 0.004 0.000 0.311 11 V C -0.296 175.905 176.094 0.177 0.000 1.138 11 V CA -0.498 61.893 62.300 0.152 0.000 1.007 11 V CB 1.170 33.023 31.823 0.049 0.000 1.045 11 V HN 1.001 nan 8.190 nan 0.000 0.432 12 S N 0.187 115.954 115.700 0.111 0.000 2.903 12 S HA 0.498 4.971 4.470 0.004 0.000 0.314 12 S C 1.161 175.772 174.600 0.018 0.000 1.177 12 S CA 0.124 58.362 58.200 0.063 0.000 0.859 12 S CB 0.871 64.138 63.200 0.113 0.000 1.265 12 S HN 2.212 nan 8.310 nan 0.000 0.584 13 S N -0.235 115.472 115.700 0.012 0.000 2.442 13 S HA -0.239 4.234 4.470 0.004 0.000 0.236 13 S C 1.510 176.125 174.600 0.025 0.000 1.007 13 S CA 1.586 59.763 58.200 -0.038 0.000 0.965 13 S CB -1.336 61.869 63.200 0.008 0.000 0.773 13 S HN 0.805 nan 8.310 nan 0.000 0.504 14 H N 1.583 120.626 119.070 -0.045 0.000 2.489 14 H HA -0.002 4.557 4.556 0.004 0.000 0.295 14 H C 1.157 176.467 175.328 -0.030 0.000 1.082 14 H CA 1.168 57.195 56.048 -0.034 0.000 1.295 14 H CB -0.021 29.725 29.762 -0.026 0.000 1.380 14 H HN 0.510 nan 8.280 nan 0.000 0.548 15 N N -0.060 118.648 118.700 0.013 0.000 2.236 15 N HA 0.081 4.824 4.740 0.004 0.000 0.196 15 N C 0.816 176.284 175.510 -0.069 0.000 1.114 15 N CA 0.709 53.721 53.050 -0.063 0.000 0.859 15 N CB 1.363 39.810 38.487 -0.066 0.000 0.982 15 N HN 0.453 nan 8.380 nan 0.000 0.493 16 G N 1.108 109.847 108.800 -0.101 0.000 2.741 16 G HA2 -0.312 3.650 3.960 0.004 0.000 0.222 16 G HA3 -0.312 3.650 3.960 0.004 0.000 0.222 16 G C -0.173 174.587 174.900 -0.234 0.000 1.364 16 G CA -0.292 44.723 45.100 -0.140 0.000 0.866 16 G HN 0.294 nan 8.290 nan 0.000 0.555 17 Y N 0.706 121.009 120.300 0.006 0.000 2.466 17 Y HA 0.400 4.953 4.550 0.005 0.000 0.272 17 Y C 1.255 177.151 175.900 -0.006 0.000 1.169 17 Y CA 0.822 58.924 58.100 0.002 0.000 1.285 17 Y CB 0.684 39.146 38.460 0.002 0.000 1.078 17 Y HN 0.575 nan 8.280 nan 0.000 0.523 18 D N 0.562 121.018 120.400 0.094 0.000 2.542 18 D HA 0.236 4.878 4.640 0.004 0.000 0.252 18 D C 0.047 176.337 176.300 -0.015 0.000 1.222 18 D CA -0.490 53.535 54.000 0.041 0.000 0.895 18 D CB 0.688 41.514 40.800 0.044 0.000 1.207 18 D HN 0.268 nan 8.370 nan 0.000 0.558 19 I N 0.950 121.496 120.570 -0.040 0.000 3.974 19 I HA 0.210 4.383 4.170 0.004 0.000 0.334 19 I C 1.329 177.380 176.117 -0.109 0.000 1.437 19 I CA -0.255 60.987 61.300 -0.095 0.000 1.113 19 I CB 0.300 38.239 38.000 -0.101 0.000 1.063 19 I HN 0.261 nan 8.210 nan 0.000 0.400 20 T N -1.206 113.308 114.554 -0.066 0.000 2.833 20 T HA -0.045 4.308 4.350 0.004 0.000 0.269 20 T C 1.954 176.606 174.700 -0.080 0.000 1.054 20 T CA 1.375 63.438 62.100 -0.061 0.000 1.135 20 T CB -0.982 67.867 68.868 -0.031 0.000 0.869 20 T HN 0.463 nan 8.240 nan 0.000 0.466 21 G N 2.594 111.344 108.800 -0.082 0.000 2.421 21 G HA2 -0.094 3.869 3.960 0.004 0.000 0.216 21 G HA3 -0.094 3.869 3.960 0.004 0.000 0.216 21 G C 1.610 176.422 174.900 -0.145 0.000 1.171 21 G CA 0.959 46.011 45.100 -0.081 0.000 0.775 21 G HN 0.763 nan 8.290 nan 0.000 0.543 22 I N -1.489 118.911 120.570 -0.283 0.000 2.546 22 I HA 0.046 4.219 4.170 0.004 0.000 0.255 22 I C 2.415 178.227 176.117 -0.507 0.000 1.163 22 I CA 0.827 61.752 61.300 -0.625 0.000 1.457 22 I CB -0.298 36.973 38.000 -1.216 0.000 1.092 22 I HN 0.080 nan 8.210 nan 0.000 0.434 23 L N 1.101 122.148 121.223 -0.294 0.000 2.056 23 L HA -0.104 4.238 4.340 0.004 0.000 0.207 23 L C 2.680 179.498 176.870 -0.087 0.000 1.078 23 L CA 1.432 56.170 54.840 -0.170 0.000 0.749 23 L CB -0.680 41.312 42.059 -0.112 0.000 0.901 23 L HN 0.275 nan 8.230 nan 0.000 0.433 24 E N -0.020 120.137 120.200 -0.072 0.000 2.077 24 E HA -0.258 4.095 4.350 0.004 0.000 0.193 24 E C 2.244 178.846 176.600 0.004 0.000 0.989 24 E CA 1.138 57.522 56.400 -0.026 0.000 0.800 24 E CB -0.084 29.603 29.700 -0.021 0.000 0.746 24 E HN 0.547 nan 8.360 nan 0.000 0.452 25 Q N -0.075 119.732 119.800 0.012 0.000 2.084 25 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 25 Q C 2.079 178.160 176.000 0.135 0.000 0.978 25 Q CA 1.360 57.219 55.803 0.093 0.000 0.844 25 Q CB -0.099 28.755 28.738 0.194 0.000 0.898 25 Q HN 0.183 nan 8.270 nan 0.000 0.426 26 M N -0.958 118.719 119.600 0.128 0.000 2.349 26 M HA 0.092 4.574 4.480 0.004 0.000 0.266 26 M C 0.897 177.250 176.300 0.089 0.000 1.076 26 M CA 1.606 57.001 55.300 0.158 0.000 1.126 26 M CB 0.286 32.977 32.600 0.151 0.000 1.392 26 M HN 0.300 nan 8.290 nan 0.000 0.440 27 G N -0.011 108.820 108.800 0.050 0.000 2.137 27 G HA2 -0.220 3.743 3.960 0.004 0.000 0.237 27 G HA3 -0.220 3.743 3.960 0.004 0.000 0.237 27 G C 0.306 175.228 174.900 0.036 0.000 1.002 27 G CA 0.437 45.562 45.100 0.041 0.000 0.702 27 G HN 0.720 nan 8.290 nan 0.000 0.515 28 T N -1.674 112.896 114.554 0.026 0.000 2.894 28 T HA 0.631 4.983 4.350 0.004 0.000 0.309 28 T C 1.177 175.878 174.700 0.001 0.000 1.208 28 T CA 1.074 63.188 62.100 0.024 0.000 1.016 28 T CB 1.339 70.234 68.868 0.046 0.000 1.192 28 T HN 0.900 nan 8.240 nan 0.000 0.491 29 T N 0.135 114.690 114.554 0.000 0.000 3.069 29 T HA 0.263 4.615 4.350 0.004 0.000 0.252 29 T C 0.471 175.161 174.700 -0.016 0.000 1.053 29 T CA -0.335 61.757 62.100 -0.013 0.000 0.964 29 T CB -0.273 68.588 68.868 -0.011 0.000 1.005 29 T HN 0.465 nan 8.240 nan 0.000 0.532 30 N N 4.053 122.752 118.700 -0.002 0.000 2.440 30 N HA 0.213 4.956 4.740 0.004 0.000 0.265 30 N C 0.033 175.537 175.510 -0.010 0.000 1.239 30 N CA 0.453 53.490 53.050 -0.022 0.000 0.909 30 N CB 1.086 39.578 38.487 0.008 0.000 1.066 30 N HN 0.682 nan 8.380 nan 0.000 0.474 31 T N -1.022 113.481 114.554 -0.085 0.000 2.906 31 T HA 0.694 5.047 4.350 0.004 0.000 0.295 31 T C 0.005 174.593 174.700 -0.186 0.000 1.061 31 T CA -0.853 61.211 62.100 -0.059 0.000 1.000 31 T CB 1.279 70.125 68.868 -0.037 0.000 1.103 31 T HN 0.226 nan 8.240 nan 0.000 0.486 32 I N 2.066 122.595 120.570 -0.068 0.000 2.418 32 I HA 0.471 4.644 4.170 0.004 0.000 0.287 32 I C -0.684 175.560 176.117 0.212 0.000 1.008 32 I CA -1.050 60.224 61.300 -0.044 0.000 1.104 32 I CB 1.612 39.578 38.000 -0.056 0.000 1.264 32 I HN 0.540 nan 8.210 nan 0.000 0.438 33 I N 5.648 126.330 120.570 0.185 0.000 2.493 33 I HA 0.312 4.485 4.170 0.004 0.000 0.298 33 I C 0.127 176.352 176.117 0.179 0.000 0.998 33 I CA -0.874 60.572 61.300 0.244 0.000 1.137 33 I CB 2.012 40.172 38.000 0.268 0.000 1.310 33 I HN 0.504 nan 8.210 nan 0.000 0.445 34 K N 5.107 125.384 120.400 -0.205 0.000 2.368 34 K HA 0.285 4.607 4.320 0.004 0.000 0.282 34 K C 0.245 176.745 176.600 -0.168 0.000 1.035 34 K CA 0.037 55.902 56.287 -0.703 0.000 0.973 34 K CB 0.830 32.846 32.500 -0.806 0.000 0.957 34 K HN 0.602 nan 8.250 nan 0.000 0.474 35 I N 1.636 122.169 120.570 -0.062 0.000 2.685 35 I HA -0.072 4.101 4.170 0.004 0.000 0.251 35 I C 0.446 176.575 176.117 0.020 0.000 1.102 35 I CA 0.255 61.565 61.300 0.017 0.000 1.442 35 I CB 0.346 38.435 38.000 0.149 0.000 1.194 35 I HN 0.679 nan 8.210 nan 0.000 0.448 36 S N -0.301 115.443 115.700 0.073 0.000 2.638 36 S HA 0.615 5.087 4.470 0.004 0.000 0.274 36 S C -0.869 173.785 174.600 0.088 0.000 1.157 36 S CA -0.749 57.586 58.200 0.224 0.000 0.826 36 S CB 2.869 66.258 63.200 0.315 0.000 1.139 36 S HN 0.224 nan 8.310 nan 0.000 0.474 37 E N 0.336 120.714 120.200 0.295 0.000 2.321 37 E HA 0.538 4.890 4.350 0.004 0.000 0.278 37 E C -0.162 176.618 176.600 0.300 0.000 0.902 37 E CA -0.201 56.223 56.400 0.040 0.000 0.758 37 E CB 1.910 31.573 29.700 -0.061 0.000 1.213 37 E HN 0.978 nan 8.360 nan 0.000 0.426 38 S N 1.786 117.660 115.700 0.290 0.000 3.330 38 S HA -0.290 4.183 4.470 0.004 0.000 0.630 38 S C 0.826 175.655 174.600 0.382 0.000 2.776 38 S CA 1.925 60.323 58.200 0.330 0.000 3.494 38 S CB -1.459 61.841 63.200 0.165 0.000 0.291 38 S HN 1.086 nan 8.310 nan 0.000 1.451 39 T N -1.669 112.909 114.554 0.039 0.000 3.085 39 T HA 0.448 4.800 4.350 0.004 0.000 0.264 39 T C 0.985 174.965 174.700 -1.199 0.000 1.019 39 T CA 1.024 62.882 62.100 -0.404 0.000 0.910 39 T CB 0.071 68.831 68.868 -0.181 0.000 1.059 39 T HN 1.187 nan 8.240 nan 0.000 0.542 40 T N -2.497 111.691 114.554 -0.611 0.000 3.009 40 T HA 0.292 4.645 4.350 0.004 0.000 0.267 40 T C -0.212 174.538 174.700 0.084 0.000 0.942 40 T CA -0.506 61.388 62.100 -0.344 0.000 0.883 40 T CB -0.329 68.475 68.868 -0.107 0.000 1.192 40 T HN 0.393 nan 8.240 nan 0.000 0.524 41 Y N 1.860 122.269 120.300 0.182 0.000 2.341 41 Y HA 0.716 5.269 4.550 0.004 0.000 0.337 41 Y C -1.324 174.764 175.900 0.313 0.000 1.014 41 Y CA -1.501 56.721 58.100 0.203 0.000 1.111 41 Y CB 1.037 39.552 38.460 0.092 0.000 1.194 41 Y HN 0.122 nan 8.280 nan 0.000 0.462 42 L N 5.781 126.720 121.223 -0.474 0.000 2.362 42 L HA 0.305 4.647 4.340 0.004 0.000 0.275 42 L C -0.599 175.846 176.870 -0.708 0.000 0.998 42 L CA -1.202 53.420 54.840 -0.364 0.000 0.820 42 L CB 1.673 43.634 42.059 -0.164 0.000 1.270 42 L HN 0.693 nan 8.230 nan 0.000 0.415 43 N N 5.410 123.925 118.700 -0.307 0.000 2.417 43 N HA 0.020 4.763 4.740 0.004 0.000 0.272 43 N C -1.519 173.895 175.510 -0.159 0.000 1.304 43 N CA -1.100 51.860 53.050 -0.150 0.000 0.906 43 N CB 0.800 39.273 38.487 -0.023 0.000 1.135 43 N HN 0.339 nan 8.380 nan 0.000 0.483 44 P HA -0.001 nan 4.420 nan 0.000 0.229 44 P C 0.418 177.714 177.300 -0.006 0.000 1.160 44 P CA 0.559 63.634 63.100 -0.042 0.000 0.777 44 P CB 0.054 31.779 31.700 0.043 0.000 0.814 45 C N -0.796 118.384 119.300 -0.201 0.000 2.576 45 C HA 0.126 4.589 4.460 0.004 0.000 0.267 45 C C 2.560 177.504 174.990 -0.077 0.000 1.364 45 C CA -0.379 58.457 59.018 -0.303 0.000 1.723 45 C CB -2.140 25.273 27.740 -0.546 0.000 1.778 45 C HN 0.173 nan 8.230 nan 0.000 0.572 46 L N 2.988 124.187 121.223 -0.041 0.000 1.997 46 L HA -0.208 4.135 4.340 0.004 0.000 0.216 46 L C 2.726 179.617 176.870 0.035 0.000 1.074 46 L CA 2.876 57.716 54.840 0.001 0.000 0.763 46 L CB -0.840 41.197 42.059 -0.038 0.000 0.890 46 L HN 0.426 nan 8.230 nan 0.000 0.434 47 S N -0.482 115.238 115.700 0.034 0.000 2.356 47 S HA -0.152 4.321 4.470 0.004 0.000 0.223 47 S C 2.129 176.769 174.600 0.066 0.000 1.032 47 S CA 1.034 59.262 58.200 0.046 0.000 1.005 47 S CB -1.224 61.998 63.200 0.038 0.000 0.867 47 S HN 0.588 nan 8.310 nan 0.000 0.449 48 A N 1.711 124.585 122.820 0.091 0.000 1.877 48 A HA -0.112 4.210 4.320 0.004 0.000 0.216 48 A C 2.366 179.989 177.584 0.064 0.000 1.186 48 A CA 1.588 53.685 52.037 0.100 0.000 0.620 48 A CB -0.905 18.208 19.000 0.188 0.000 0.822 48 A HN 0.675 nan 8.150 nan 0.000 0.443 49 Q N -0.602 119.226 119.800 0.046 0.000 2.119 49 Q HA -0.090 4.253 4.340 0.004 0.000 0.201 49 Q C 2.106 178.141 176.000 0.058 0.000 0.972 49 Q CA 1.466 57.290 55.803 0.034 0.000 0.847 49 Q CB -0.313 28.438 28.738 0.021 0.000 0.903 49 Q HN 0.484 nan 8.270 nan 0.000 0.433 50 V N 1.247 121.217 119.914 0.092 0.000 2.307 50 V HA -0.228 3.895 4.120 0.004 0.000 0.245 50 V C 2.341 178.478 176.094 0.071 0.000 1.045 50 V CA 1.787 64.155 62.300 0.115 0.000 1.024 50 V CB -0.478 31.441 31.823 0.159 0.000 0.651 50 V HN 0.399 nan 8.190 nan 0.000 0.449 51 E N 0.313 120.548 120.200 0.058 0.000 2.110 51 E HA -0.253 4.099 4.350 0.004 0.000 0.193 51 E C 2.088 178.706 176.600 0.030 0.000 0.988 51 E CA 1.502 57.927 56.400 0.042 0.000 0.804 51 E CB -0.077 29.647 29.700 0.040 0.000 0.745 51 E HN 0.704 nan 8.360 nan 0.000 0.458 52 Q N 0.147 119.963 119.800 0.026 0.000 2.444 52 Q HA 0.020 4.363 4.340 0.004 0.000 0.206 52 Q C 0.758 176.759 176.000 0.001 0.000 0.948 52 Q CA 0.425 56.234 55.803 0.011 0.000 0.946 52 Q CB 0.432 29.173 28.738 0.006 0.000 1.027 52 Q HN 0.174 nan 8.270 nan 0.000 0.513 53 S N -0.945 114.759 115.700 0.007 0.000 2.840 53 S HA 0.411 4.884 4.470 0.004 0.000 0.307 53 S C -1.032 173.566 174.600 -0.002 0.000 1.180 53 S CA -1.042 57.155 58.200 -0.005 0.000 0.846 53 S CB 1.155 64.346 63.200 -0.015 0.000 1.233 53 S HN 0.077 nan 8.310 nan 0.000 0.548 54 N N 1.411 120.100 118.700 -0.019 0.000 2.776 54 N HA 0.510 5.252 4.740 0.004 0.000 0.245 54 N C -3.157 172.311 175.510 -0.070 0.000 1.121 54 N CA -1.743 51.292 53.050 -0.026 0.000 0.852 54 N CB 1.216 39.692 38.487 -0.019 0.000 1.142 54 N HN 0.275 nan 8.380 nan 0.000 0.514 55 P HA 0.088 nan 4.420 nan 0.000 0.267 55 P C 0.579 177.740 177.300 -0.231 0.000 1.205 55 P CA 0.016 62.978 63.100 -0.230 0.000 0.765 55 P CB 0.568 32.069 31.700 -0.332 0.000 0.828 56 I N 0.639 121.033 120.570 -0.293 0.000 3.941 56 I HA 0.498 4.671 4.170 0.004 0.000 0.321 56 I C 0.656 176.677 176.117 -0.160 0.000 1.284 56 I CA 0.076 61.250 61.300 -0.210 0.000 1.226 56 I CB 0.348 38.170 38.000 -0.296 0.000 1.045 56 I HN 0.324 nan 8.210 nan 0.000 0.420 57 G N 0.522 109.099 108.800 -0.372 0.000 2.495 57 G HA2 0.539 4.501 3.960 0.004 0.000 0.294 57 G HA3 0.539 4.501 3.960 0.004 0.000 0.294 57 G C -1.861 172.704 174.900 -0.558 0.000 1.397 57 G CA -0.629 44.315 45.100 -0.260 0.000 0.790 57 G HN 0.053 nan 8.290 nan 0.000 0.486 58 F N -0.332 119.777 119.950 0.266 0.000 2.603 58 F HA 0.738 5.268 4.527 0.005 0.000 0.317 58 F C -0.251 175.918 175.800 0.614 0.000 1.066 58 F CA -0.846 57.364 58.000 0.350 0.000 0.941 58 F CB 2.541 41.698 39.000 0.262 0.000 1.291 58 F HN 0.714 nan 8.300 nan 0.000 0.472 59 Y N -0.566 120.089 120.300 0.593 0.000 2.576 59 Y HA 0.738 5.290 4.550 0.005 0.000 0.346 59 Y C -1.647 174.258 175.900 0.008 0.000 1.018 59 Y CA -1.362 56.954 58.100 0.360 0.000 1.050 59 Y CB 1.429 40.053 38.460 0.274 0.000 1.280 59 Y HN 0.672 nan 8.280 nan 0.000 0.474 60 H N 2.757 121.691 119.070 -0.226 0.000 2.547 60 H HA 0.386 4.945 4.556 0.004 0.000 0.342 60 H C -2.057 173.271 175.328 -0.000 0.000 1.048 60 H CA -1.262 54.538 56.048 -0.413 0.000 1.204 60 H CB 1.125 30.319 29.762 -0.946 0.000 1.493 60 H HN 0.753 nan 8.280 nan 0.000 0.511 61 F N 4.936 124.556 119.950 -0.551 0.000 2.404 61 F HA 0.479 5.009 4.527 0.004 0.000 0.359 61 F C 0.104 175.637 175.800 -0.445 0.000 1.134 61 F CA -0.506 57.295 58.000 -0.332 0.000 1.160 61 F CB -0.040 38.826 39.000 -0.223 0.000 1.186 61 F HN 0.752 nan 8.300 nan 0.000 0.526 62 A N 6.412 128.923 122.820 -0.515 0.000 2.477 62 A HA 0.366 4.689 4.320 0.004 0.000 0.246 62 A C 0.772 178.141 177.584 -0.358 0.000 1.078 62 A CA -0.382 51.435 52.037 -0.366 0.000 0.770 62 A CB 0.382 18.995 19.000 -0.646 0.000 1.011 62 A HN 0.835 nan 8.150 nan 0.000 0.494 63 R N 2.043 122.469 120.500 -0.123 0.000 2.572 63 R HA 0.090 4.433 4.340 0.004 0.000 0.370 63 R C 0.278 176.598 176.300 0.034 0.000 1.005 63 R CA 0.243 56.322 56.100 -0.034 0.000 1.146 63 R CB -0.236 30.127 30.300 0.105 0.000 1.390 63 R HN 0.876 nan 8.270 nan 0.000 0.553 64 F N -1.182 118.884 119.950 0.192 0.000 2.710 64 F HA 0.358 4.887 4.527 0.004 0.000 0.298 64 F C 1.288 177.201 175.800 0.189 0.000 1.137 64 F CA -0.065 58.048 58.000 0.189 0.000 1.444 64 F CB -0.395 38.731 39.000 0.210 0.000 1.111 64 F HN 0.105 nan 8.300 nan 0.000 0.580 65 G N 1.074 110.001 108.800 0.212 0.000 2.602 65 G HA2 -0.298 3.665 3.960 0.004 0.000 0.310 65 G HA3 -0.298 3.665 3.960 0.004 0.000 0.310 65 G C 1.100 176.288 174.900 0.479 0.000 1.183 65 G CA 0.268 45.536 45.100 0.280 0.000 0.979 65 G HN 1.048 nan 8.290 nan 0.000 0.545 66 G N 0.072 109.067 108.800 0.326 0.000 3.575 66 G HA2 0.427 4.390 3.960 0.004 0.000 0.273 66 G HA3 0.427 4.390 3.960 0.004 0.000 0.273 66 G C -0.076 174.945 174.900 0.202 0.000 1.053 66 G CA 1.085 46.341 45.100 0.260 0.000 0.803 66 G HN 0.679 nan 8.290 nan 0.000 0.528 67 D N 1.126 121.672 120.400 0.242 0.000 2.428 67 D HA 0.224 4.867 4.640 0.004 0.000 0.221 67 D C 1.516 177.861 176.300 0.075 0.000 1.123 67 D CA -0.385 53.705 54.000 0.150 0.000 0.869 67 D CB 1.717 42.617 40.800 0.166 0.000 1.032 67 D HN -0.088 nan 8.370 nan 0.000 0.506 68 V N 4.144 124.074 119.914 0.025 0.000 2.407 68 V HA -0.236 3.887 4.120 0.004 0.000 0.248 68 V C 2.439 178.510 176.094 -0.038 0.000 1.055 68 V CA 2.142 64.419 62.300 -0.038 0.000 1.049 68 V CB -0.584 31.232 31.823 -0.011 0.000 0.662 68 V HN 0.674 nan 8.190 nan 0.000 0.455 69 A N -0.247 122.577 122.820 0.006 0.000 1.969 69 A HA -0.217 4.106 4.320 0.004 0.000 0.218 69 A C 2.182 179.784 177.584 0.030 0.000 1.169 69 A CA 1.855 53.901 52.037 0.016 0.000 0.635 69 A CB -0.421 18.596 19.000 0.029 0.000 0.810 69 A HN 0.535 nan 8.150 nan 0.000 0.445 70 E N 0.248 120.485 120.200 0.060 0.000 2.106 70 E HA -0.010 4.343 4.350 0.004 0.000 0.192 70 E C 2.001 178.666 176.600 0.108 0.000 0.984 70 E CA 1.317 57.790 56.400 0.122 0.000 0.806 70 E CB -0.415 29.408 29.700 0.204 0.000 0.750 70 E HN 0.469 nan 8.360 nan 0.000 0.458 71 A N 0.722 123.481 122.820 -0.103 0.000 1.933 71 A HA -0.225 4.098 4.320 0.004 0.000 0.218 71 A C 2.012 179.549 177.584 -0.078 0.000 1.175 71 A CA 1.756 53.527 52.037 -0.442 0.000 0.628 71 A CB -0.539 17.856 19.000 -1.008 0.000 0.814 71 A HN 0.343 nan 8.150 nan 0.000 0.444 72 E N -0.580 119.584 120.200 -0.059 0.000 2.072 72 E HA -0.167 4.186 4.350 0.004 0.000 0.191 72 E C 2.356 178.960 176.600 0.006 0.000 0.985 72 E CA 0.966 57.344 56.400 -0.037 0.000 0.801 72 E CB -0.172 29.515 29.700 -0.020 0.000 0.750 72 E HN 0.537 nan 8.360 nan 0.000 0.452 73 R N 0.927 121.460 120.500 0.055 0.000 2.073 73 R HA -0.126 4.216 4.340 0.004 0.000 0.234 73 R C 2.277 178.676 176.300 0.164 0.000 1.134 73 R CA 1.230 57.386 56.100 0.094 0.000 0.952 73 R CB -0.155 30.200 30.300 0.092 0.000 0.850 73 R HN 0.230 nan 8.270 nan 0.000 0.433 74 E N 0.451 120.790 120.200 0.232 0.000 2.058 74 E HA -0.211 4.142 4.350 0.004 0.000 0.194 74 E C 2.058 178.759 176.600 0.167 0.000 0.997 74 E CA 1.290 57.893 56.400 0.338 0.000 0.801 74 E CB -0.145 29.899 29.700 0.573 0.000 0.746 74 E HN 0.356 nan 8.360 nan 0.000 0.450 75 A N 1.084 123.884 122.820 -0.033 0.000 1.940 75 A HA -0.268 4.054 4.320 0.004 0.000 0.219 75 A C 2.122 179.613 177.584 -0.156 0.000 1.176 75 A CA 1.768 53.509 52.037 -0.494 0.000 0.631 75 A CB -0.434 18.050 19.000 -0.860 0.000 0.814 75 A HN 0.119 nan 8.150 nan 0.000 0.446 76 Q N -1.453 118.330 119.800 -0.028 0.000 2.123 76 Q HA -0.089 4.254 4.340 0.004 0.000 0.199 76 Q C 1.665 177.735 176.000 0.116 0.000 0.966 76 Q CA 1.654 57.470 55.803 0.023 0.000 0.845 76 Q CB -0.516 28.246 28.738 0.040 0.000 0.907 76 Q HN 0.607 nan 8.270 nan 0.000 0.439 77 F N -0.080 119.903 119.950 0.055 0.000 2.102 77 F HA -0.178 4.352 4.527 0.004 0.000 0.298 77 F C 1.768 177.669 175.800 0.168 0.000 1.105 77 F CA 1.224 59.290 58.000 0.109 0.000 1.239 77 F CB -0.738 38.357 39.000 0.159 0.000 0.991 77 F HN 0.237 nan 8.300 nan 0.000 0.474 78 F N 1.115 121.001 119.950 -0.108 0.000 2.043 78 F HA -0.242 4.288 4.527 0.004 0.000 0.297 78 F C 2.096 177.774 175.800 -0.202 0.000 1.121 78 F CA 1.953 59.860 58.000 -0.154 0.000 1.199 78 F CB -1.184 37.769 39.000 -0.079 0.000 0.968 78 F HN 0.014 nan 8.300 nan 0.000 0.478 79 L N -0.024 121.050 121.223 -0.248 0.000 2.079 79 L HA -0.261 4.082 4.340 0.004 0.000 0.210 79 L C 2.050 178.786 176.870 -0.222 0.000 1.081 79 L CA 1.694 56.324 54.840 -0.349 0.000 0.752 79 L CB -0.875 41.057 42.059 -0.213 0.000 0.896 79 L HN 0.079 nan 8.230 nan 0.000 0.433 80 D N -0.418 119.899 120.400 -0.139 0.000 2.310 80 D HA -0.106 4.537 4.640 0.004 0.000 0.212 80 D C 1.376 177.583 176.300 -0.155 0.000 0.965 80 D CA 0.850 54.789 54.000 -0.100 0.000 0.879 80 D CB -0.106 40.682 40.800 -0.020 0.000 0.921 80 D HN 0.354 nan 8.370 nan 0.000 0.510 81 N N -0.131 118.422 118.700 -0.244 0.000 2.187 81 N HA 0.039 4.782 4.740 0.004 0.000 0.212 81 N C -0.382 174.937 175.510 -0.318 0.000 1.152 81 N CA -0.026 52.864 53.050 -0.266 0.000 0.872 81 N CB 1.932 40.209 38.487 -0.349 0.000 1.025 81 N HN -0.049 nan 8.380 nan 0.000 0.514 82 V N 4.004 123.701 119.914 -0.363 0.000 2.485 82 V HA 0.044 4.167 4.120 0.004 0.000 0.287 82 V C -0.858 175.034 176.094 -0.336 0.000 1.022 82 V CA -0.383 61.633 62.300 -0.472 0.000 1.067 82 V CB 1.052 32.638 31.823 -0.395 0.000 0.967 82 V HN 0.166 nan 8.190 nan 0.000 0.479 83 P HA 0.137 nan 4.420 nan 0.000 0.252 83 P C -0.125 177.139 177.300 -0.060 0.000 1.218 83 P CA 0.421 63.397 63.100 -0.207 0.000 0.807 83 P CB 0.419 31.985 31.700 -0.223 0.000 1.072 84 M N -2.979 116.634 119.600 0.021 0.000 2.643 84 M HA 0.384 4.867 4.480 0.004 0.000 0.276 84 M C -1.208 175.234 176.300 0.236 0.000 1.200 84 M CA -1.030 54.353 55.300 0.138 0.000 0.863 84 M CB 2.198 34.903 32.600 0.176 0.000 1.711 84 M HN -0.382 nan 8.290 nan 0.000 0.492 85 Q N 2.168 122.071 119.800 0.171 0.000 2.297 85 Q HA 0.558 4.901 4.340 0.004 0.000 0.267 85 Q C -1.164 174.956 176.000 0.200 0.000 1.006 85 Q CA -0.403 55.504 55.803 0.174 0.000 0.896 85 Q CB 0.851 29.624 28.738 0.059 0.000 1.186 85 Q HN 0.653 nan 8.270 nan 0.000 0.392 86 V N 0.744 120.822 119.914 0.274 0.000 3.159 86 V HA 0.397 4.520 4.120 0.004 0.000 0.308 86 V C 0.102 176.307 176.094 0.185 0.000 1.190 86 V CA -0.929 61.480 62.300 0.182 0.000 1.037 86 V CB 1.959 33.858 31.823 0.128 0.000 1.060 86 V HN 0.830 nan 8.190 nan 0.000 0.437 87 K N 0.106 120.534 120.400 0.047 0.000 2.103 87 K HA 0.169 4.492 4.320 0.004 0.000 0.204 87 K C -0.454 176.058 176.600 -0.148 0.000 1.052 87 K CA 1.474 57.669 56.287 -0.153 0.000 0.945 87 K CB -0.084 32.147 32.500 -0.448 0.000 0.722 87 K HN 0.682 nan 8.250 nan 0.000 0.443 88 Y N 0.320 120.760 120.300 0.234 0.000 2.393 88 Y HA 0.426 4.978 4.550 0.004 0.000 0.341 88 Y C -0.355 175.689 175.900 0.239 0.000 0.988 88 Y CA -1.078 57.176 58.100 0.257 0.000 1.078 88 Y CB 1.453 40.113 38.460 0.333 0.000 1.203 88 Y HN -0.207 nan 8.280 nan 0.000 0.453 89 L N 3.992 125.461 121.223 0.411 0.000 2.385 89 L HA 0.665 5.008 4.340 0.004 0.000 0.273 89 L C -1.138 176.096 176.870 0.605 0.000 0.990 89 L CA -1.119 53.969 54.840 0.414 0.000 0.821 89 L CB 1.936 44.005 42.059 0.016 0.000 1.279 89 L HN 0.342 nan 8.230 nan 0.000 0.412 90 V N 3.781 124.142 119.914 0.746 0.000 2.435 90 V HA 0.335 4.457 4.120 0.004 0.000 0.290 90 V C -0.273 176.137 176.094 0.527 0.000 1.030 90 V CA -0.636 62.049 62.300 0.640 0.000 0.881 90 V CB 2.163 34.419 31.823 0.722 0.000 0.983 90 V HN 0.458 nan 8.190 nan 0.000 0.445 91 L N 4.386 125.835 121.223 0.376 0.000 2.259 91 L HA 0.521 4.864 4.340 0.004 0.000 0.288 91 L C -0.166 176.689 176.870 -0.026 0.000 1.051 91 L CA 0.193 55.078 54.840 0.074 0.000 0.824 91 L CB 0.768 42.827 42.059 -0.000 0.000 1.206 91 L HN 0.667 nan 8.230 nan 0.000 0.429 92 D N 4.282 124.627 120.400 -0.091 0.000 2.411 92 D HA 0.082 4.725 4.640 0.004 0.000 0.225 92 D C -1.574 174.457 176.300 -0.448 0.000 1.156 92 D CA 0.000 53.880 54.000 -0.201 0.000 0.874 92 D CB 0.160 40.832 40.800 -0.213 0.000 1.034 92 D HN 0.513 nan 8.370 nan 0.000 0.502 93 Y N 3.624 123.564 120.300 -0.600 0.000 2.712 93 Y HA 0.206 4.758 4.550 0.004 0.000 0.328 93 Y C 0.372 175.835 175.900 -0.728 0.000 0.995 93 Y CA -0.253 57.485 58.100 -0.604 0.000 1.283 93 Y CB 0.706 38.973 38.460 -0.322 0.000 1.092 93 Y HN 0.462 nan 8.280 nan 0.000 0.519 94 Q N 1.679 120.776 119.800 -1.172 0.000 2.028 94 Q HA 0.334 4.677 4.340 0.004 0.000 0.207 94 Q C -1.240 173.972 176.000 -1.314 0.000 0.776 94 Q CA -0.327 54.566 55.803 -1.516 0.000 1.015 94 Q CB 0.995 29.301 28.738 -0.720 0.000 1.215 94 Q HN 0.434 nan 8.270 nan 0.000 0.445 95 D N -0.040 119.839 120.400 -0.869 0.000 2.622 95 D HA 0.203 4.846 4.640 0.004 0.000 0.255 95 D C -1.167 175.010 176.300 -0.204 0.000 1.246 95 D CA -0.010 53.816 54.000 -0.289 0.000 0.795 95 D CB 1.234 41.998 40.800 -0.060 0.000 1.369 95 D HN 0.097 nan 8.370 nan 0.000 0.425 96 D N 0.217 120.594 120.400 -0.039 0.000 2.689 96 D HA -0.103 4.539 4.640 0.004 0.000 0.237 96 D C -2.186 174.085 176.300 -0.048 0.000 1.148 96 D CA 0.411 54.390 54.000 -0.035 0.000 0.656 96 D CB -1.053 39.723 40.800 -0.040 0.000 1.050 96 D HN 0.267 nan 8.370 nan 0.000 0.426 97 P HA 0.136 nan 4.420 nan 0.000 0.275 97 P C 0.338 177.658 177.300 0.034 0.000 1.228 97 P CA -0.298 62.804 63.100 0.003 0.000 0.786 97 P CB 1.091 32.716 31.700 -0.126 0.000 0.927 98 S N 0.788 116.540 115.700 0.087 0.000 2.608 98 S HA 0.267 4.740 4.470 0.004 0.000 0.261 98 S C 1.651 176.265 174.600 0.023 0.000 1.314 98 S CA 0.095 58.333 58.200 0.063 0.000 0.992 98 S CB 0.054 63.308 63.200 0.091 0.000 0.935 98 S HN 0.569 nan 8.310 nan 0.000 0.564 99 G N -0.385 108.424 108.800 0.014 0.000 2.679 99 G HA2 0.038 4.001 3.960 0.004 0.000 0.212 99 G HA3 0.038 4.001 3.960 0.004 0.000 0.212 99 G C 0.141 175.037 174.900 -0.006 0.000 1.137 99 G CA 0.294 45.391 45.100 -0.005 0.000 0.787 99 G HN 0.790 nan 8.290 nan 0.000 0.534 100 D N 0.374 120.781 120.400 0.011 0.000 2.443 100 D HA 0.516 5.159 4.640 0.004 0.000 0.221 100 D C 1.381 177.688 176.300 0.012 0.000 1.097 100 D CA -0.178 53.828 54.000 0.009 0.000 0.865 100 D CB 1.253 42.065 40.800 0.021 0.000 1.034 100 D HN -0.021 nan 8.370 nan 0.000 0.511 101 A N 3.814 126.626 122.820 -0.013 0.000 1.972 101 A HA -0.222 4.101 4.320 0.004 0.000 0.219 101 A C 1.878 179.458 177.584 -0.006 0.000 1.169 101 A CA 1.425 53.451 52.037 -0.019 0.000 0.635 101 A CB -0.251 18.714 19.000 -0.057 0.000 0.810 101 A HN 0.552 nan 8.150 nan 0.000 0.446 102 Q N -0.208 119.588 119.800 -0.007 0.000 2.083 102 Q HA 0.059 4.401 4.340 0.004 0.000 0.198 102 Q C 2.061 178.070 176.000 0.015 0.000 0.969 102 Q CA 1.878 57.678 55.803 -0.004 0.000 0.838 102 Q CB -0.596 28.137 28.738 -0.009 0.000 0.900 102 Q HN 0.538 nan 8.270 nan 0.000 0.436 103 A N 0.379 123.217 122.820 0.030 0.000 1.908 103 A HA -0.252 4.070 4.320 0.004 0.000 0.218 103 A C 1.833 179.466 177.584 0.083 0.000 1.181 103 A CA 1.835 53.904 52.037 0.053 0.000 0.627 103 A CB -0.891 18.146 19.000 0.063 0.000 0.818 103 A HN 0.644 nan 8.150 nan 0.000 0.445 104 N N -0.838 117.921 118.700 0.098 0.000 2.120 104 N HA -0.113 4.630 4.740 0.004 0.000 0.188 104 N C 1.663 177.195 175.510 0.036 0.000 1.024 104 N CA 1.682 54.819 53.050 0.145 0.000 0.852 104 N CB -0.311 38.295 38.487 0.199 0.000 1.003 104 N HN 0.444 nan 8.380 nan 0.000 0.424 105 T N 1.091 115.650 114.554 0.008 0.000 2.708 105 T HA -0.086 4.267 4.350 0.004 0.000 0.266 105 T C 1.519 176.221 174.700 0.004 0.000 1.037 105 T CA 1.037 63.124 62.100 -0.022 0.000 1.146 105 T CB -0.276 68.576 68.868 -0.026 0.000 0.865 105 T HN 0.244 nan 8.240 nan 0.000 0.435 106 N N 1.402 120.113 118.700 0.018 0.000 2.120 106 N HA 0.009 4.752 4.740 0.004 0.000 0.188 106 N C 2.110 177.630 175.510 0.018 0.000 1.024 106 N CA 1.288 54.353 53.050 0.024 0.000 0.852 106 N CB -0.616 37.883 38.487 0.021 0.000 1.003 106 N HN 0.433 nan 8.380 nan 0.000 0.424 107 A N 0.481 123.310 122.820 0.015 0.000 1.902 107 A HA -0.138 4.185 4.320 0.004 0.000 0.217 107 A C 2.646 180.163 177.584 -0.112 0.000 1.181 107 A CA 1.287 53.275 52.037 -0.082 0.000 0.623 107 A CB -1.029 17.980 19.000 0.015 0.000 0.818 107 A HN 0.429 nan 8.150 nan 0.000 0.443 108 C N -0.818 118.501 119.300 0.032 0.000 2.429 108 C HA -0.033 4.429 4.460 0.004 0.000 0.277 108 C C 2.636 177.718 174.990 0.154 0.000 1.262 108 C CA 0.983 60.061 59.018 0.100 0.000 1.733 108 C CB -1.502 26.233 27.740 -0.008 0.000 2.010 108 C HN 0.623 nan 8.230 nan 0.000 0.483 109 L N 0.505 121.809 121.223 0.135 0.000 2.093 109 L HA -0.133 4.209 4.340 0.004 0.000 0.208 109 L C 2.780 179.785 176.870 0.225 0.000 1.085 109 L CA 1.360 56.343 54.840 0.239 0.000 0.755 109 L CB -0.591 41.584 42.059 0.193 0.000 0.904 109 L HN 0.280 nan 8.230 nan 0.000 0.435 110 R N 0.146 120.716 120.500 0.117 0.000 2.075 110 R HA -0.202 4.141 4.340 0.004 0.000 0.232 110 R C 2.215 178.563 176.300 0.081 0.000 1.126 110 R CA 1.525 57.670 56.100 0.074 0.000 0.963 110 R CB -0.694 29.604 30.300 -0.003 0.000 0.858 110 R HN 0.213 nan 8.270 nan 0.000 0.435 111 F N 0.403 120.306 119.950 -0.078 0.000 2.075 111 F HA -0.170 4.360 4.527 0.004 0.000 0.297 111 F C 2.002 177.813 175.800 0.018 0.000 1.113 111 F CA 2.029 60.005 58.000 -0.040 0.000 1.218 111 F CB -0.104 38.881 39.000 -0.025 0.000 0.984 111 F HN 0.022 nan 8.300 nan 0.000 0.472 112 M N -0.462 119.295 119.600 0.262 0.000 2.159 112 M HA -0.222 4.261 4.480 0.004 0.000 0.263 112 M C 2.186 178.394 176.300 -0.154 0.000 1.063 112 M CA 1.648 56.917 55.300 -0.052 0.000 1.110 112 M CB -0.470 31.884 32.600 -0.411 0.000 1.374 112 M HN 0.191 nan 8.290 nan 0.000 0.411 113 Q N 0.699 120.570 119.800 0.119 0.000 2.084 113 Q HA -0.091 4.252 4.340 0.004 0.000 0.202 113 Q C 1.832 177.901 176.000 0.114 0.000 0.978 113 Q CA 1.804 57.772 55.803 0.274 0.000 0.844 113 Q CB -0.177 28.736 28.738 0.293 0.000 0.898 113 Q HN 0.485 nan 8.270 nan 0.000 0.426 114 M N -0.790 118.822 119.600 0.020 0.000 2.159 114 M HA -0.167 4.315 4.480 0.004 0.000 0.263 114 M C 1.514 177.792 176.300 -0.037 0.000 1.063 114 M CA 0.856 56.132 55.300 -0.039 0.000 1.110 114 M CB -0.225 32.296 32.600 -0.132 0.000 1.374 114 M HN 0.251 nan 8.290 nan 0.000 0.411 115 I N 0.533 121.070 120.570 -0.055 0.000 2.179 115 I HA -0.194 3.979 4.170 0.004 0.000 0.242 115 I C 2.746 178.938 176.117 0.125 0.000 1.088 115 I CA 1.609 62.914 61.300 0.008 0.000 1.357 115 I CB -1.733 36.288 38.000 0.035 0.000 1.051 115 I HN 0.194 nan 8.210 nan 0.000 0.409 116 A N 0.554 123.437 122.820 0.105 0.000 1.902 116 A HA -0.219 4.104 4.320 0.004 0.000 0.217 116 A C 1.971 179.629 177.584 0.123 0.000 1.181 116 A CA 1.981 54.110 52.037 0.154 0.000 0.623 116 A CB -0.700 18.457 19.000 0.262 0.000 0.818 116 A HN 0.377 nan 8.150 nan 0.000 0.443 117 D N 0.060 120.522 120.400 0.103 0.000 2.218 117 D HA -0.036 4.607 4.640 0.004 0.000 0.204 117 D C 1.897 178.227 176.300 0.050 0.000 0.976 117 D CA 1.382 55.422 54.000 0.068 0.000 0.853 117 D CB -0.301 40.531 40.800 0.054 0.000 0.939 117 D HN 0.459 nan 8.370 nan 0.000 0.481 118 A N -0.425 122.443 122.820 0.079 0.000 2.238 118 A HA 0.395 4.717 4.320 0.004 0.000 0.208 118 A C 1.705 179.288 177.584 -0.003 0.000 1.177 118 A CA 1.070 53.162 52.037 0.091 0.000 0.804 118 A CB -0.107 19.005 19.000 0.186 0.000 0.823 118 A HN 0.253 nan 8.150 nan 0.000 0.482 119 G N -2.614 106.171 108.800 -0.025 0.000 2.134 119 G HA2 -0.230 3.732 3.960 0.004 0.000 0.209 119 G HA3 -0.230 3.732 3.960 0.004 0.000 0.209 119 G C -0.151 174.573 174.900 -0.293 0.000 0.993 119 G CA 0.229 45.223 45.100 -0.177 0.000 0.669 119 G HN 0.444 nan 8.290 nan 0.000 0.519 120 Y N -0.111 120.182 120.300 -0.011 0.000 2.602 120 Y HA 0.708 5.260 4.550 0.004 0.000 0.330 120 Y C 0.632 176.537 175.900 0.008 0.000 1.114 120 Y CA -1.231 56.861 58.100 -0.013 0.000 1.182 120 Y CB 0.918 39.382 38.460 0.007 0.000 1.305 120 Y HN -0.164 nan 8.280 nan 0.000 0.502 121 K N 3.515 124.018 120.400 0.171 0.000 2.262 121 K HA 0.294 4.617 4.320 0.004 0.000 0.282 121 K C -2.821 173.934 176.600 0.259 0.000 1.066 121 K CA -1.922 54.459 56.287 0.156 0.000 0.901 121 K CB 0.792 33.313 32.500 0.035 0.000 1.089 121 K HN 0.343 nan 8.250 nan 0.000 0.476 122 P HA 0.317 nan 4.420 nan 0.000 0.278 122 P C -0.400 177.003 177.300 0.172 0.000 1.238 122 P CA -0.408 62.767 63.100 0.124 0.000 0.794 122 P CB 1.074 32.661 31.700 -0.189 0.000 0.955 123 I N 2.867 123.595 120.570 0.263 0.000 2.582 123 I HA 0.263 4.436 4.170 0.004 0.000 0.292 123 I C -0.612 175.721 176.117 0.359 0.000 1.066 123 I CA -0.973 60.488 61.300 0.268 0.000 1.053 123 I CB 1.924 40.077 38.000 0.254 0.000 1.241 123 I HN 0.426 nan 8.210 nan 0.000 0.421 124 Y N 7.233 127.667 120.300 0.222 0.000 2.335 124 Y HA 0.435 4.988 4.550 0.004 0.000 0.339 124 Y C -1.294 174.755 175.900 0.249 0.000 0.987 124 Y CA -0.584 57.638 58.100 0.204 0.000 1.140 124 Y CB 1.038 39.583 38.460 0.141 0.000 1.173 124 Y HN 0.516 nan 8.280 nan 0.000 0.486 125 Y N 5.476 125.554 120.300 -0.370 0.000 2.377 125 Y HA 0.686 5.238 4.550 0.004 0.000 0.339 125 Y C -0.581 174.896 175.900 -0.706 0.000 1.011 125 Y CA -0.252 57.605 58.100 -0.405 0.000 1.093 125 Y CB 1.596 39.758 38.460 -0.496 0.000 1.201 125 Y HN 0.748 nan 8.280 nan 0.000 0.455 126 S N 3.547 118.456 115.700 -1.319 0.000 2.671 126 S HA 0.428 4.900 4.470 0.004 0.000 0.270 126 S C -1.952 172.216 174.600 -0.719 0.000 1.166 126 S CA -0.561 57.035 58.200 -1.006 0.000 0.868 126 S CB 0.065 62.939 63.200 -0.544 0.000 1.190 126 S HN 0.774 nan 8.310 nan 0.000 0.494 127 Y N 0.801 120.805 120.300 -0.493 0.000 2.587 127 Y HA 0.686 5.238 4.550 0.004 0.000 0.337 127 Y C 1.165 176.977 175.900 -0.148 0.000 1.065 127 Y CA -0.805 57.097 58.100 -0.330 0.000 1.126 127 Y CB 0.961 39.223 38.460 -0.329 0.000 1.279 127 Y HN 0.760 nan 8.280 nan 0.000 0.489 128 K N 1.024 121.391 120.400 -0.056 0.000 1.985 128 K HA -0.071 4.252 4.320 0.004 0.000 0.210 128 K C -0.967 175.584 176.600 -0.081 0.000 1.047 128 K CA 1.790 58.009 56.287 -0.113 0.000 0.932 128 K CB -1.258 31.163 32.500 -0.132 0.000 0.716 128 K HN 0.627 nan 8.250 nan 0.000 0.439 129 P HA -0.183 nan 4.420 nan 0.000 0.216 129 P C 1.335 178.591 177.300 -0.074 0.000 1.150 129 P CA 1.201 64.291 63.100 -0.015 0.000 0.837 129 P CB -0.170 31.568 31.700 0.063 0.000 0.786 130 F N 1.028 120.678 119.950 -0.501 0.000 2.134 130 F HA -0.159 4.370 4.527 0.004 0.000 0.299 130 F C 2.127 177.767 175.800 -0.266 0.000 1.097 130 F CA 1.925 59.586 58.000 -0.564 0.000 1.264 130 F CB -0.895 37.354 39.000 -1.252 0.000 1.001 130 F HN -0.134 nan 8.300 nan 0.000 0.479 131 T N -0.903 113.634 114.554 -0.029 0.000 2.777 131 T HA -0.238 4.115 4.350 0.004 0.000 0.266 131 T C 1.995 176.692 174.700 -0.006 0.000 1.040 131 T CA 1.558 63.694 62.100 0.059 0.000 1.141 131 T CB -0.643 68.255 68.868 0.051 0.000 0.868 131 T HN 0.463 nan 8.240 nan 0.000 0.444 132 H N 1.511 120.521 119.070 -0.100 0.000 2.353 132 H HA -0.096 4.462 4.556 0.005 0.000 0.300 132 H C 1.351 176.629 175.328 -0.084 0.000 1.090 132 H CA 1.625 57.639 56.048 -0.058 0.000 1.327 132 H CB -0.110 29.619 29.762 -0.056 0.000 1.383 132 H HN 0.241 nan 8.280 nan 0.000 0.508 133 D N -0.184 120.196 120.400 -0.032 0.000 2.277 133 D HA -0.056 4.587 4.640 0.004 0.000 0.208 133 D C 1.336 177.505 176.300 -0.219 0.000 0.962 133 D CA 0.575 54.503 54.000 -0.121 0.000 0.865 133 D CB 0.036 40.767 40.800 -0.115 0.000 0.939 133 D HN 0.438 nan 8.370 nan 0.000 0.510 134 N N -0.222 118.314 118.700 -0.274 0.000 2.257 134 N HA 0.055 4.798 4.740 0.004 0.000 0.200 134 N C 0.459 175.926 175.510 -0.071 0.000 1.163 134 N CA 0.183 53.080 53.050 -0.255 0.000 0.891 134 N CB 2.204 40.333 38.487 -0.596 0.000 1.067 134 N HN 0.130 nan 8.380 nan 0.000 0.497 135 V N -1.876 118.011 119.914 -0.046 0.000 3.156 135 V HA 0.558 4.681 4.120 0.004 0.000 0.310 135 V C -1.380 174.687 176.094 -0.045 0.000 1.234 135 V CA -0.933 61.355 62.300 -0.020 0.000 1.065 135 V CB 2.541 34.358 31.823 -0.009 0.000 1.088 135 V HN -0.236 nan 8.190 nan 0.000 0.451 136 D N 0.180 120.549 120.400 -0.051 0.000 2.473 136 D HA 0.308 4.951 4.640 0.004 0.000 0.226 136 D C 0.447 176.714 176.300 -0.055 0.000 1.089 136 D CA -0.368 53.598 54.000 -0.057 0.000 0.883 136 D CB 0.922 41.675 40.800 -0.079 0.000 1.029 136 D HN 0.765 nan 8.370 nan 0.000 0.517 137 Y N 2.489 122.699 120.300 -0.151 0.000 2.421 137 Y HA -0.072 4.480 4.550 0.004 0.000 0.292 137 Y C 1.540 177.372 175.900 -0.113 0.000 1.136 137 Y CA 0.791 58.779 58.100 -0.188 0.000 1.255 137 Y CB 0.037 38.387 38.460 -0.184 0.000 0.991 137 Y HN 0.208 nan 8.280 nan 0.000 0.552 138 Q N 1.158 120.609 119.800 -0.583 0.000 2.167 138 Q HA -0.180 4.163 4.340 0.004 0.000 0.202 138 Q C 2.010 177.877 176.000 -0.222 0.000 0.970 138 Q CA 1.647 57.166 55.803 -0.474 0.000 0.855 138 Q CB -0.304 28.187 28.738 -0.412 0.000 0.911 138 Q HN 0.754 nan 8.270 nan 0.000 0.438 139 Q N -0.130 119.576 119.800 -0.156 0.000 2.172 139 Q HA -0.032 4.311 4.340 0.004 0.000 0.200 139 Q C 2.145 178.116 176.000 -0.049 0.000 0.964 139 Q CA 0.678 56.426 55.803 -0.092 0.000 0.855 139 Q CB 0.036 28.732 28.738 -0.071 0.000 0.918 139 Q HN 0.378 nan 8.270 nan 0.000 0.444 140 I N 0.479 121.027 120.570 -0.036 0.000 2.202 140 I HA -0.278 3.895 4.170 0.004 0.000 0.242 140 I C 2.044 178.231 176.117 0.117 0.000 1.091 140 I CA 1.081 62.419 61.300 0.064 0.000 1.368 140 I CB -0.185 37.793 38.000 -0.036 0.000 1.058 140 I HN 0.194 nan 8.210 nan 0.000 0.410 141 L N 0.509 121.757 121.223 0.042 0.000 2.141 141 L HA -0.143 4.200 4.340 0.004 0.000 0.209 141 L C 2.777 179.646 176.870 -0.002 0.000 1.094 141 L CA 0.993 55.866 54.840 0.055 0.000 0.763 141 L CB -0.704 41.366 42.059 0.018 0.000 0.908 141 L HN 0.232 nan 8.230 nan 0.000 0.437 142 A N -0.506 122.280 122.820 -0.057 0.000 2.015 142 A HA -0.235 4.088 4.320 0.004 0.000 0.219 142 A C 2.222 179.725 177.584 -0.136 0.000 1.163 142 A CA 1.668 53.655 52.037 -0.084 0.000 0.646 142 A CB -0.270 18.675 19.000 -0.091 0.000 0.806 142 A HN 0.379 nan 8.150 nan 0.000 0.448 143 Q N -1.758 117.922 119.800 -0.201 0.000 2.349 143 Q HA 0.224 4.567 4.340 0.004 0.000 0.209 143 Q C -0.651 174.883 176.000 -0.775 0.000 0.920 143 Q CA 0.775 56.269 55.803 -0.514 0.000 0.901 143 Q CB 0.155 28.519 28.738 -0.622 0.000 1.021 143 Q HN 0.531 nan 8.270 nan 0.000 0.519 144 F N 1.088 121.065 119.950 0.045 0.000 2.686 144 F HA 0.450 4.980 4.527 0.004 0.000 0.365 144 F C -2.218 173.623 175.800 0.068 0.000 1.196 144 F CA -2.600 55.442 58.000 0.070 0.000 1.198 144 F CB 1.502 40.563 39.000 0.103 0.000 1.454 144 F HN -0.118 nan 8.300 nan 0.000 0.539 145 P HA -0.004 nan 4.420 nan 0.000 0.266 145 P C -0.249 177.138 177.300 0.145 0.000 1.195 145 P CA 0.373 63.547 63.100 0.124 0.000 0.768 145 P CB 0.328 32.078 31.700 0.084 0.000 0.838 146 N N -0.190 118.586 118.700 0.128 0.000 2.714 146 N HA -0.190 4.552 4.740 0.004 0.000 0.252 146 N C -0.043 175.521 175.510 0.091 0.000 1.014 146 N CA 0.664 53.782 53.050 0.113 0.000 0.735 146 N CB -1.164 37.383 38.487 0.099 0.000 0.924 146 N HN 0.452 nan 8.380 nan 0.000 0.540 147 S N -1.477 114.304 115.700 0.135 0.000 2.568 147 S HA 0.271 4.744 4.470 0.004 0.000 0.232 147 S C 0.322 175.007 174.600 0.143 0.000 0.975 147 S CA -0.579 57.695 58.200 0.124 0.000 0.949 147 S CB 0.476 63.805 63.200 0.216 0.000 0.829 147 S HN 0.269 nan 8.310 nan 0.000 0.479 148 L N 1.771 123.091 121.223 0.161 0.000 2.325 148 L HA 0.568 4.911 4.340 0.004 0.000 0.279 148 L C -0.658 176.401 176.870 0.315 0.000 1.054 148 L CA -0.744 54.257 54.840 0.269 0.000 0.804 148 L CB 0.823 43.032 42.059 0.250 0.000 1.200 148 L HN 0.360 nan 8.230 nan 0.000 0.436 149 W N 5.688 127.106 121.300 0.196 0.000 2.424 149 W HA 0.539 5.201 4.660 0.004 0.000 0.318 149 W C -1.587 175.079 176.519 0.245 0.000 1.016 149 W CA -1.052 56.506 57.345 0.355 0.000 1.268 149 W CB 0.881 30.686 29.460 0.575 0.000 1.297 149 W HN 0.134 nan 8.180 nan 0.000 0.428 150 I N 5.493 126.316 120.570 0.421 0.000 2.474 150 I HA 0.502 4.674 4.170 0.004 0.000 0.294 150 I C 0.278 176.502 176.117 0.179 0.000 1.005 150 I CA -1.062 60.278 61.300 0.066 0.000 1.113 150 I CB 0.879 38.870 38.000 -0.016 0.000 1.289 150 I HN 0.542 nan 8.210 nan 0.000 0.436 151 A N 4.202 126.976 122.820 -0.077 0.000 2.301 151 A HA 0.827 5.150 4.320 0.004 0.000 0.298 151 A C 0.258 177.824 177.584 -0.031 0.000 1.185 151 A CA -0.309 51.737 52.037 0.015 0.000 0.830 151 A CB 0.855 19.735 19.000 -0.202 0.000 1.112 151 A HN 0.956 nan 8.150 nan 0.000 0.508 152 G N 1.036 109.940 108.800 0.174 0.000 2.152 152 G HA2 0.451 4.414 3.960 0.004 0.000 0.290 152 G HA3 0.451 4.414 3.960 0.004 0.000 0.290 152 G C -0.396 174.769 174.900 0.442 0.000 1.307 152 G CA -0.312 44.881 45.100 0.154 0.000 1.289 152 G HN 0.695 nan 8.290 nan 0.000 0.612 153 Y N 2.138 122.518 120.300 0.134 0.000 2.478 153 Y HA 0.279 4.831 4.550 0.004 0.000 0.261 153 Y C 2.174 178.066 175.900 -0.013 0.000 1.127 153 Y CA -0.139 57.991 58.100 0.050 0.000 1.288 153 Y CB 0.698 39.120 38.460 -0.064 0.000 1.084 153 Y HN 0.905 nan 8.280 nan 0.000 0.530 154 G N 1.738 110.538 108.800 0.001 0.000 2.561 154 G HA2 -0.369 3.594 3.960 0.004 0.000 0.289 154 G HA3 -0.369 3.594 3.960 0.004 0.000 0.289 154 G C 0.570 175.171 174.900 -0.498 0.000 1.169 154 G CA 0.528 45.256 45.100 -0.620 0.000 0.980 154 G HN 0.231 nan 8.290 nan 0.000 0.550 155 L N 1.488 122.458 121.223 -0.421 0.000 2.554 155 L HA 0.215 4.558 4.340 0.004 0.000 0.226 155 L C 1.456 178.273 176.870 -0.089 0.000 1.137 155 L CA 1.053 55.774 54.840 -0.199 0.000 0.863 155 L CB -0.572 41.418 42.059 -0.114 0.000 0.985 155 L HN 0.768 nan 8.230 nan 0.000 0.451 156 N N 1.385 120.055 118.700 -0.051 0.000 2.738 156 N HA -0.191 4.551 4.740 0.004 0.000 0.249 156 N C 0.173 175.631 175.510 -0.087 0.000 1.047 156 N CA 0.451 53.471 53.050 -0.050 0.000 0.707 156 N CB -0.260 38.212 38.487 -0.025 0.000 0.937 156 N HN 0.544 nan 8.380 nan 0.000 0.545 157 D N -0.970 119.395 120.400 -0.058 0.000 2.349 157 D HA 0.202 4.845 4.640 0.004 0.000 0.214 157 D C 1.404 177.656 176.300 -0.080 0.000 1.063 157 D CA 0.897 54.862 54.000 -0.059 0.000 0.847 157 D CB 0.018 40.805 40.800 -0.022 0.000 0.933 157 D HN 0.505 nan 8.370 nan 0.000 0.513 158 G N -0.178 108.561 108.800 -0.102 0.000 2.179 158 G HA2 -0.208 3.755 3.960 0.004 0.000 0.220 158 G HA3 -0.208 3.755 3.960 0.004 0.000 0.220 158 G C 0.391 175.286 174.900 -0.008 0.000 0.990 158 G CA 0.295 45.311 45.100 -0.139 0.000 0.646 158 G HN 0.817 nan 8.290 nan 0.000 0.517 159 T N -1.761 112.817 114.554 0.040 0.000 2.942 159 T HA 0.834 5.187 4.350 0.004 0.000 0.289 159 T C 0.147 174.832 174.700 -0.026 0.000 1.044 159 T CA 0.312 62.430 62.100 0.030 0.000 1.023 159 T CB 2.216 71.091 68.868 0.011 0.000 1.123 159 T HN 1.699 nan 8.240 nan 0.000 0.512 160 A N 2.531 125.112 122.820 -0.399 0.000 2.347 160 A HA 0.504 4.826 4.320 0.004 0.000 0.287 160 A C 0.111 177.717 177.584 0.037 0.000 1.199 160 A CA -0.800 50.914 52.037 -0.538 0.000 0.851 160 A CB -0.367 17.986 19.000 -1.078 0.000 1.118 160 A HN 0.779 nan 8.150 nan 0.000 0.525 161 N N 2.908 121.811 118.700 0.337 0.000 2.564 161 N HA 0.157 4.900 4.740 0.004 0.000 0.248 161 N C -0.114 175.766 175.510 0.618 0.000 0.986 161 N CA -0.276 53.045 53.050 0.452 0.000 0.921 161 N CB 1.110 39.855 38.487 0.430 0.000 1.136 161 N HN 0.660 nan 8.380 nan 0.000 0.509 162 F N 2.455 122.609 119.950 0.339 0.000 2.333 162 F HA -0.066 4.463 4.527 0.005 0.000 0.300 162 F C 1.959 177.816 175.800 0.094 0.000 1.083 162 F CA 1.266 59.374 58.000 0.180 0.000 1.395 162 F CB 0.388 39.371 39.000 -0.029 0.000 1.056 162 F HN 0.389 nan 8.300 nan 0.000 0.529 163 E N -0.691 119.571 120.200 0.103 0.000 2.204 163 E HA -0.234 4.118 4.350 0.004 0.000 0.195 163 E C 1.055 177.414 176.600 -0.401 0.000 0.990 163 E CA 1.237 57.532 56.400 -0.176 0.000 0.821 163 E CB -0.497 29.084 29.700 -0.198 0.000 0.750 163 E HN 0.561 nan 8.360 nan 0.000 0.477 164 Y N -0.712 119.605 120.300 0.028 0.000 2.583 164 Y HA 0.117 4.670 4.550 0.005 0.000 0.294 164 Y C 0.315 176.163 175.900 -0.088 0.000 1.170 164 Y CA -0.798 57.315 58.100 0.021 0.000 1.265 164 Y CB -0.186 38.362 38.460 0.147 0.000 1.119 164 Y HN -0.130 nan 8.280 nan 0.000 0.522 165 F N 4.251 123.904 119.950 -0.495 0.000 2.571 165 F HA 0.229 4.759 4.527 0.005 0.000 0.384 165 F C -2.117 173.311 175.800 -0.619 0.000 1.058 165 F CA -3.566 53.843 58.000 -0.984 0.000 1.200 165 F CB 0.370 38.448 39.000 -1.536 0.000 1.077 165 F HN -0.052 nan 8.300 nan 0.000 0.558 166 P HA 0.054 nan 4.420 nan 0.000 0.264 166 P C -1.119 175.700 177.300 -0.801 0.000 1.193 166 P CA -0.012 62.623 63.100 -0.774 0.000 0.763 166 P CB 0.411 31.742 31.700 -0.615 0.000 0.810 167 S N 3.928 119.387 115.700 -0.401 0.000 2.464 167 S HA 0.634 5.107 4.470 0.004 0.000 0.313 167 S C -0.060 174.446 174.600 -0.158 0.000 1.078 167 S CA -0.654 57.415 58.200 -0.218 0.000 1.096 167 S CB -0.345 62.787 63.200 -0.113 0.000 1.032 167 S HN 0.300 nan 8.310 nan 0.000 0.498 168 M N 1.927 121.443 119.600 -0.139 0.000 2.531 168 M HA 0.423 4.906 4.480 0.004 0.000 0.286 168 M C -1.278 175.088 176.300 0.110 0.000 1.232 168 M CA -0.819 54.456 55.300 -0.041 0.000 0.877 168 M CB 1.957 34.400 32.600 -0.262 0.000 1.726 168 M HN 0.356 nan 8.290 nan 0.000 0.463 169 D N 0.666 121.232 120.400 0.276 0.000 2.357 169 D HA 0.353 4.995 4.640 0.004 0.000 0.242 169 D C 1.165 177.620 176.300 0.258 0.000 1.153 169 D CA 1.074 55.218 54.000 0.240 0.000 0.918 169 D CB 0.760 41.675 40.800 0.193 0.000 1.181 169 D HN 0.933 nan 8.370 nan 0.000 0.435 170 G N 0.489 109.404 108.800 0.192 0.000 2.155 170 G HA2 -0.284 3.679 3.960 0.004 0.000 0.257 170 G HA3 -0.284 3.679 3.960 0.004 0.000 0.257 170 G C 0.360 175.362 174.900 0.171 0.000 0.983 170 G CA -0.195 45.012 45.100 0.178 0.000 0.676 170 G HN 0.500 nan 8.290 nan 0.000 0.528 171 I N 0.411 121.089 120.570 0.181 0.000 2.505 171 I HA 0.181 4.354 4.170 0.004 0.000 0.287 171 I C 1.633 177.870 176.117 0.201 0.000 1.104 171 I CA -0.004 61.416 61.300 0.199 0.000 1.387 171 I CB 0.988 39.118 38.000 0.218 0.000 1.404 171 I HN 0.255 nan 8.210 nan 0.000 0.528 172 R N 6.388 126.949 120.500 0.101 0.000 2.090 172 R HA 0.065 4.407 4.340 0.004 0.000 0.219 172 R C -0.297 176.081 176.300 0.130 0.000 1.100 172 R CA 0.770 56.840 56.100 -0.050 0.000 0.991 172 R CB 0.495 30.502 30.300 -0.488 0.000 0.893 172 R HN 0.516 nan 8.270 nan 0.000 0.443 173 W N -1.164 120.335 121.300 0.331 0.000 2.950 173 W HA 0.289 4.951 4.660 0.004 0.000 0.340 173 W C -1.302 175.615 176.519 0.665 0.000 1.139 173 W CA -1.570 56.006 57.345 0.385 0.000 1.188 173 W CB 0.475 29.987 29.460 0.087 0.000 1.426 173 W HN -0.033 nan 8.180 nan 0.000 0.531 174 W N 3.690 125.394 121.300 0.673 0.000 2.554 174 W HA 0.417 5.079 4.660 0.004 0.000 0.324 174 W C -0.752 176.095 176.519 0.545 0.000 1.018 174 W CA -1.502 56.198 57.345 0.592 0.000 1.243 174 W CB 1.163 30.982 29.460 0.598 0.000 1.345 174 W HN 0.353 nan 8.180 nan 0.000 0.441 175 Q N 5.239 125.400 119.800 0.601 0.000 2.369 175 Q HA 0.026 4.369 4.340 0.004 0.000 0.247 175 Q C 0.275 176.242 176.000 -0.054 0.000 1.083 175 Q CA -0.121 55.815 55.803 0.222 0.000 0.905 175 Q CB 0.376 29.353 28.738 0.399 0.000 1.305 175 Q HN 0.685 nan 8.270 nan 0.000 0.465 176 Y N 1.194 121.155 120.300 -0.566 0.000 2.482 176 Y HA 0.443 4.996 4.550 0.005 0.000 0.270 176 Y C 0.083 175.805 175.900 -0.296 0.000 1.152 176 Y CA -0.480 57.148 58.100 -0.786 0.000 1.292 176 Y CB 0.661 38.201 38.460 -1.533 0.000 1.070 176 Y HN 0.315 nan 8.280 nan 0.000 0.528 177 S N -0.468 114.853 115.700 -0.632 0.000 2.567 177 S HA 0.427 4.899 4.470 0.004 0.000 0.270 177 S C -0.056 173.872 174.600 -1.120 0.000 1.152 177 S CA -0.195 57.513 58.200 -0.820 0.000 0.835 177 S CB 0.818 63.725 63.200 -0.489 0.000 1.115 177 S HN 0.392 nan 8.310 nan 0.000 0.459 178 S N 1.712 116.700 115.700 -1.186 0.000 2.629 178 S HA 0.290 4.763 4.470 0.004 0.000 0.236 178 S C 0.073 174.372 174.600 -0.502 0.000 1.010 178 S CA -0.388 57.360 58.200 -0.752 0.000 0.981 178 S CB -0.599 62.218 63.200 -0.639 0.000 0.919 178 S HN 0.653 nan 8.310 nan 0.000 0.514 179 N N 2.349 120.743 118.700 -0.511 0.000 2.469 179 N HA 0.348 5.090 4.740 0.004 0.000 0.253 179 N C -2.273 172.938 175.510 -0.497 0.000 0.970 179 N CA -1.986 50.831 53.050 -0.388 0.000 0.940 179 N CB 1.761 40.082 38.487 -0.277 0.000 1.128 179 N HN 0.037 nan 8.380 nan 0.000 0.503 180 P HA 0.128 nan 4.420 nan 0.000 0.261 180 P C -0.896 176.275 177.300 -0.215 0.000 1.268 180 P CA 0.160 63.086 63.100 -0.289 0.000 0.833 180 P CB -0.106 31.517 31.700 -0.128 0.000 1.231 181 F N -2.305 117.524 119.950 -0.202 0.000 2.650 181 F HA 0.641 5.170 4.527 0.004 0.000 0.320 181 F C -0.685 174.960 175.800 -0.260 0.000 1.091 181 F CA -1.946 55.929 58.000 -0.209 0.000 0.962 181 F CB -0.078 38.824 39.000 -0.163 0.000 1.363 181 F HN -0.447 nan 8.300 nan 0.000 0.482 182 D N 1.823 122.236 120.400 0.023 0.000 2.371 182 D HA 0.248 4.891 4.640 0.004 0.000 0.256 182 D C -0.689 175.529 176.300 -0.135 0.000 1.193 182 D CA 0.183 54.104 54.000 -0.132 0.000 0.881 182 D CB 0.914 41.691 40.800 -0.039 0.000 1.143 182 D HN 0.468 nan 8.370 nan 0.000 0.473 183 K N 2.679 122.794 120.400 -0.475 0.000 2.270 183 K HA 0.460 4.782 4.320 0.004 0.000 0.255 183 K C -0.278 175.747 176.600 -0.958 0.000 0.936 183 K CA -0.849 55.014 56.287 -0.706 0.000 0.809 183 K CB 1.930 33.797 32.500 -1.055 0.000 1.131 183 K HN 0.296 nan 8.250 nan 0.000 0.427 184 N N 2.566 120.806 118.700 -0.768 0.000 2.229 184 N HA 0.481 5.224 4.740 0.004 0.000 0.298 184 N C -1.316 173.995 175.510 -0.332 0.000 1.114 184 N CA -0.631 51.996 53.050 -0.705 0.000 0.776 184 N CB 2.610 40.176 38.487 -1.534 0.000 1.501 184 N HN 0.439 nan 8.380 nan 0.000 0.474 185 I N 0.838 121.436 120.570 0.047 0.000 2.647 185 I HA 0.354 4.527 4.170 0.004 0.000 0.295 185 I C -1.015 175.326 176.117 0.373 0.000 1.078 185 I CA -0.878 60.553 61.300 0.219 0.000 1.048 185 I CB 2.026 40.191 38.000 0.276 0.000 1.239 185 I HN 0.126 nan 8.210 nan 0.000 0.421 186 V N 7.592 127.731 119.914 0.376 0.000 2.461 186 V HA 0.169 4.292 4.120 0.004 0.000 0.275 186 V C 0.969 177.333 176.094 0.450 0.000 1.047 186 V CA -0.377 62.230 62.300 0.511 0.000 0.955 186 V CB 1.355 33.434 31.823 0.426 0.000 0.988 186 V HN 0.659 nan 8.190 nan 0.000 0.471 187 L N 4.834 126.345 121.223 0.479 0.000 2.354 187 L HA 0.346 4.688 4.340 0.004 0.000 0.212 187 L C 0.217 177.260 176.870 0.288 0.000 1.091 187 L CA 1.052 56.111 54.840 0.366 0.000 0.828 187 L CB 0.053 42.349 42.059 0.395 0.000 0.973 187 L HN 0.444 nan 8.230 nan 0.000 0.461 188 L N -0.366 121.026 121.223 0.283 0.000 2.408 188 L HA 0.370 4.713 4.340 0.004 0.000 0.268 188 L C -0.657 176.357 176.870 0.240 0.000 0.986 188 L CA -0.963 54.010 54.840 0.222 0.000 0.820 188 L CB 2.358 44.517 42.059 0.166 0.000 1.303 188 L HN -0.124 nan 8.230 nan 0.000 0.411 189 D N 1.350 121.876 120.400 0.210 0.000 2.400 189 D HA 0.025 4.668 4.640 0.004 0.000 0.238 189 D C -0.434 175.998 176.300 0.219 0.000 1.157 189 D CA 0.086 54.210 54.000 0.207 0.000 0.889 189 D CB 0.737 41.635 40.800 0.164 0.000 1.199 189 D HN 0.348 nan 8.370 nan 0.000 0.436 190 D N 1.568 122.116 120.400 0.247 0.000 2.472 190 D HA -0.020 4.622 4.640 0.004 0.000 0.237 190 D C 0.436 176.842 176.300 0.177 0.000 1.141 190 D CA 0.165 54.328 54.000 0.270 0.000 0.875 190 D CB 0.504 41.460 40.800 0.259 0.000 1.192 190 D HN 0.121 nan 8.370 nan 0.000 0.450 191 E N 1.311 121.606 120.200 0.159 0.000 2.442 191 E HA -0.017 4.336 4.350 0.004 0.000 0.262 191 E C -0.053 176.594 176.600 0.078 0.000 1.004 191 E CA 0.287 56.751 56.400 0.107 0.000 0.928 191 E CB 0.475 30.232 29.700 0.095 0.000 0.937 191 E HN 0.241 nan 8.360 nan 0.000 0.446 192 E N 1.843 122.083 120.200 0.066 0.000 2.101 192 E HA 0.126 4.479 4.350 0.004 0.000 0.260 192 E C -0.615 176.007 176.600 0.037 0.000 0.897 192 E CA -0.221 56.208 56.400 0.049 0.000 0.744 192 E CB 0.371 30.101 29.700 0.050 0.000 1.140 192 E HN 0.192 nan 8.360 nan 0.000 0.419 193 D N 2.718 123.133 120.400 0.025 0.000 2.328 193 D HA 0.013 4.655 4.640 0.004 0.000 0.221 193 D C -0.681 175.627 176.300 0.013 0.000 1.072 193 D CA 0.229 54.240 54.000 0.019 0.000 0.850 193 D CB 0.433 41.240 40.800 0.012 0.000 0.922 193 D HN 0.382 nan 8.370 nan 0.000 0.516 194 D N 1.648 122.057 120.400 0.014 0.000 2.428 194 D HA 0.077 4.720 4.640 0.004 0.000 0.221 194 D C 0.242 176.550 176.300 0.014 0.000 1.123 194 D CA -0.207 53.800 54.000 0.010 0.000 0.869 194 D CB 1.115 41.919 40.800 0.007 0.000 1.032 194 D HN -0.147 nan 8.370 nan 0.000 0.506 195 K N 3.162 123.571 120.400 0.015 0.000 2.395 195 K HA 0.134 4.457 4.320 0.004 0.000 0.283 195 K C -2.181 174.428 176.600 0.016 0.000 1.068 195 K CA -0.910 55.388 56.287 0.018 0.000 1.039 195 K CB 0.256 32.768 32.500 0.020 0.000 0.924 195 K HN 0.115 nan 8.250 nan 0.000 0.468 196 P HA 0.016 nan 4.420 nan 0.000 0.272 196 P C -1.247 176.064 177.300 0.019 0.000 1.223 196 P CA -0.395 62.711 63.100 0.009 0.000 0.784 196 P CB 0.595 32.297 31.700 0.005 0.000 0.923 197 K N 0.978 121.386 120.400 0.014 0.000 2.138 197 K HA 0.317 4.640 4.320 0.004 0.000 0.263 197 K C -0.986 175.636 176.600 0.037 0.000 0.965 197 K CA -0.295 56.008 56.287 0.026 0.000 0.868 197 K CB 0.790 33.301 32.500 0.018 0.000 1.083 197 K HN 0.296 nan 8.250 nan 0.000 0.443 198 T N 2.795 117.393 114.554 0.072 0.000 2.891 198 T HA 0.258 4.611 4.350 0.004 0.000 0.315 198 T C 0.042 174.838 174.700 0.160 0.000 1.054 198 T CA -0.358 61.815 62.100 0.121 0.000 0.958 198 T CB 0.614 69.593 68.868 0.186 0.000 1.008 198 T HN 0.587 nan 8.240 nan 0.000 0.521 199 A N 3.448 126.370 122.820 0.169 0.000 3.051 199 A HA 0.637 4.959 4.320 0.004 0.000 0.257 199 A C 1.157 178.807 177.584 0.109 0.000 1.785 199 A CA 0.128 52.238 52.037 0.122 0.000 1.420 199 A CB -0.990 18.058 19.000 0.079 0.000 1.063 199 A HN 1.090 nan 8.150 nan 0.000 0.630 200 G N -0.861 107.927 108.800 -0.020 0.000 2.350 200 G HA2 0.400 4.363 3.960 0.004 0.000 0.282 200 G HA3 0.400 4.363 3.960 0.004 0.000 0.282 200 G C -0.824 173.785 174.900 -0.484 0.000 1.314 200 G CA -0.150 44.653 45.100 -0.496 0.000 0.915 200 G HN 0.617 nan 8.290 nan 0.000 0.499 201 T N 0.316 114.382 114.554 -0.813 0.000 2.881 201 T HA 0.513 4.866 4.350 0.004 0.000 0.290 201 T C -0.898 173.531 174.700 -0.450 0.000 1.000 201 T CA -0.222 61.648 62.100 -0.385 0.000 0.978 201 T CB 1.402 70.112 68.868 -0.263 0.000 0.997 201 T HN 0.517 nan 8.240 nan 0.000 0.443 202 W N 3.254 124.565 121.300 0.017 0.000 2.253 202 W HA 0.400 5.063 4.660 0.005 0.000 0.322 202 W C 0.567 177.084 176.519 -0.002 0.000 1.342 202 W CA -0.502 56.922 57.345 0.132 0.000 1.218 202 W CB 0.651 30.262 29.460 0.252 0.000 1.205 202 W HN 0.138 nan 8.180 nan 0.000 0.551 203 K N 3.340 123.746 120.400 0.010 0.000 2.324 203 K HA 0.284 4.606 4.320 0.004 0.000 0.253 203 K C -1.083 175.384 176.600 -0.222 0.000 0.932 203 K CA -1.158 54.949 56.287 -0.301 0.000 0.799 203 K CB 2.009 33.939 32.500 -0.950 0.000 1.154 203 K HN 0.506 nan 8.250 nan 0.000 0.425 204 Q N 2.530 122.048 119.800 -0.469 0.000 2.333 204 Q HA 0.187 4.530 4.340 0.004 0.000 0.265 204 Q C -1.002 174.832 176.000 -0.277 0.000 0.989 204 Q CA -0.431 54.885 55.803 -0.812 0.000 0.842 204 Q CB 1.154 28.879 28.738 -1.688 0.000 1.262 204 Q HN 0.700 nan 8.270 nan 0.000 0.451 205 D N 0.896 121.257 120.400 -0.064 0.000 2.666 205 D HA 0.244 4.887 4.640 0.004 0.000 0.252 205 D C 0.268 176.515 176.300 -0.088 0.000 1.143 205 D CA -0.535 53.466 54.000 0.002 0.000 1.096 205 D CB 0.298 41.192 40.800 0.156 0.000 1.260 205 D HN 0.339 nan 8.370 nan 0.000 0.633 206 S N -1.126 114.531 115.700 -0.071 0.000 2.399 206 S HA -0.096 4.377 4.470 0.004 0.000 0.231 206 S C 1.531 176.044 174.600 -0.146 0.000 1.022 206 S CA 0.956 59.099 58.200 -0.096 0.000 0.983 206 S CB -0.205 62.951 63.200 -0.073 0.000 0.803 206 S HN 0.385 nan 8.310 nan 0.000 0.480 207 K N 0.023 120.285 120.400 -0.230 0.000 2.166 207 K HA 0.233 4.556 4.320 0.004 0.000 0.201 207 K C 1.154 177.489 176.600 -0.441 0.000 1.052 207 K CA 0.756 56.791 56.287 -0.420 0.000 0.969 207 K CB 0.312 32.338 32.500 -0.790 0.000 0.761 207 K HN 0.398 nan 8.250 nan 0.000 0.459 208 G N -0.390 108.212 108.800 -0.330 0.000 2.392 208 G HA2 0.148 4.111 3.960 0.004 0.000 0.260 208 G HA3 0.148 4.111 3.960 0.004 0.000 0.260 208 G C -2.034 172.997 174.900 0.217 0.000 1.226 208 G CA -1.015 44.066 45.100 -0.032 0.000 0.913 208 G HN 0.101 nan 8.290 nan 0.000 0.483 209 W N 1.807 123.360 121.300 0.421 0.000 2.433 209 W HA 0.721 5.383 4.660 0.004 0.000 0.315 209 W C 0.041 177.015 176.519 0.757 0.000 1.087 209 W CA -0.429 57.214 57.345 0.496 0.000 1.205 209 W CB 1.176 30.798 29.460 0.269 0.000 1.288 209 W HN 0.677 nan 8.180 nan 0.000 0.504 210 W N 3.167 124.872 121.300 0.675 0.000 2.902 210 W HA 0.702 5.365 4.660 0.004 0.000 0.346 210 W C -2.149 174.624 176.519 0.423 0.000 1.139 210 W CA -2.124 55.487 57.345 0.444 0.000 1.139 210 W CB 0.464 29.870 29.460 -0.088 0.000 1.439 210 W HN 0.276 nan 8.180 nan 0.000 0.558 211 F N 3.390 123.340 119.950 -0.001 0.000 2.403 211 F HA 0.450 4.980 4.527 0.004 0.000 0.355 211 F C 0.201 175.798 175.800 -0.338 0.000 1.119 211 F CA -1.391 56.282 58.000 -0.544 0.000 1.007 211 F CB 1.054 39.506 39.000 -0.913 0.000 1.194 211 F HN 0.465 nan 8.300 nan 0.000 0.443 212 R N 6.773 126.659 120.500 -1.023 0.000 2.220 212 R HA 0.325 4.668 4.340 0.004 0.000 0.340 212 R C 0.156 175.932 176.300 -0.873 0.000 1.076 212 R CA -0.421 55.285 56.100 -0.656 0.000 0.920 212 R CB 0.321 30.243 30.300 -0.631 0.000 1.062 212 R HN 0.754 nan 8.270 nan 0.000 0.469 213 R N 2.364 122.547 120.500 -0.528 0.000 2.863 213 R HA -0.016 4.327 4.340 0.004 0.000 0.273 213 R C 1.070 177.203 176.300 -0.278 0.000 1.057 213 R CA -0.534 55.328 56.100 -0.397 0.000 1.191 213 R CB 0.356 30.585 30.300 -0.119 0.000 1.104 213 R HN 0.644 nan 8.270 nan 0.000 0.519 214 N N 1.689 120.277 118.700 -0.186 0.000 2.205 214 N HA -0.176 4.566 4.740 0.004 0.000 0.186 214 N C 1.015 176.473 175.510 -0.086 0.000 1.015 214 N CA 1.498 54.472 53.050 -0.126 0.000 0.862 214 N CB -0.371 38.071 38.487 -0.076 0.000 0.986 214 N HN 0.560 nan 8.380 nan 0.000 0.429 215 N N -0.217 118.443 118.700 -0.067 0.000 2.449 215 N HA 0.052 4.795 4.740 0.004 0.000 0.191 215 N C 1.078 176.571 175.510 -0.028 0.000 1.161 215 N CA 0.846 53.871 53.050 -0.042 0.000 0.863 215 N CB -0.176 38.290 38.487 -0.035 0.000 0.980 215 N HN 0.227 nan 8.380 nan 0.000 0.458 216 G N -0.654 108.127 108.800 -0.031 0.000 2.225 216 G HA2 -0.335 3.627 3.960 0.004 0.000 0.254 216 G HA3 -0.335 3.627 3.960 0.004 0.000 0.254 216 G C 0.292 175.254 174.900 0.103 0.000 0.988 216 G CA 0.631 45.746 45.100 0.024 0.000 0.625 216 G HN 0.890 nan 8.290 nan 0.000 0.527 217 S N 0.035 115.765 115.700 0.050 0.000 2.641 217 S HA 0.824 5.297 4.470 0.004 0.000 0.261 217 S C -0.106 174.591 174.600 0.161 0.000 1.257 217 S CA 0.210 58.437 58.200 0.045 0.000 0.983 217 S CB 1.253 64.404 63.200 -0.082 0.000 0.990 217 S HN 1.691 nan 8.310 nan 0.000 0.572 218 F N -2.630 117.336 119.950 0.027 0.000 2.619 218 F HA 0.746 5.276 4.527 0.004 0.000 0.308 218 F C -3.179 172.599 175.800 -0.037 0.000 1.097 218 F CA -2.638 55.370 58.000 0.014 0.000 0.953 218 F CB 0.866 39.976 39.000 0.184 0.000 1.287 218 F HN 0.372 nan 8.300 nan 0.000 0.446 219 P HA 0.240 nan 4.420 nan 0.000 0.276 219 P C -1.680 175.570 177.300 -0.083 0.000 1.230 219 P CA 0.223 63.114 63.100 -0.349 0.000 0.776 219 P CB 0.732 31.988 31.700 -0.740 0.000 0.888 220 Y N -1.150 119.053 120.300 -0.162 0.000 2.571 220 Y HA 0.467 5.019 4.550 0.004 0.000 0.341 220 Y C 0.142 175.999 175.900 -0.072 0.000 1.076 220 Y CA -1.343 56.741 58.100 -0.028 0.000 1.029 220 Y CB 0.608 39.072 38.460 0.005 0.000 1.308 220 Y HN 0.246 nan 8.280 nan 0.000 0.461 221 N N 1.446 120.128 118.700 -0.029 0.000 2.716 221 N HA -0.253 4.490 4.740 0.004 0.000 0.250 221 N C -1.296 174.065 175.510 -0.248 0.000 1.033 221 N CA 1.679 54.672 53.050 -0.096 0.000 0.727 221 N CB -0.722 37.757 38.487 -0.014 0.000 0.950 221 N HN 0.933 nan 8.380 nan 0.000 0.541 222 K N -2.246 117.834 120.400 -0.533 0.000 2.625 222 K HA 0.347 4.670 4.320 0.004 0.000 0.284 222 K C -1.288 175.025 176.600 -0.478 0.000 0.984 222 K CA -0.879 55.195 56.287 -0.355 0.000 0.865 222 K CB 0.716 33.130 32.500 -0.145 0.000 1.468 222 K HN -0.046 nan 8.250 nan 0.000 0.407 223 W N 1.399 122.715 121.300 0.027 0.000 2.261 223 W HA 0.376 5.038 4.660 0.004 0.000 0.323 223 W C 0.019 176.779 176.519 0.402 0.000 1.243 223 W CA 0.426 57.940 57.345 0.281 0.000 1.210 223 W CB 1.211 30.800 29.460 0.216 0.000 1.149 223 W HN 0.690 nan 8.180 nan 0.000 0.562 224 E N 2.437 123.113 120.200 0.793 0.000 2.304 224 E HA 0.201 4.554 4.350 0.004 0.000 0.277 224 E C -1.307 175.459 176.600 0.276 0.000 0.898 224 E CA -0.902 55.782 56.400 0.472 0.000 0.764 224 E CB 1.270 31.114 29.700 0.239 0.000 1.216 224 E HN 0.296 nan 8.360 nan 0.000 0.419 225 K N 5.091 125.274 120.400 -0.361 0.000 2.227 225 K HA 0.442 4.765 4.320 0.004 0.000 0.280 225 K C -1.019 175.398 176.600 -0.304 0.000 1.041 225 K CA -0.387 55.481 56.287 -0.699 0.000 0.905 225 K CB 0.557 32.165 32.500 -1.487 0.000 1.068 225 K HN 0.515 nan 8.250 nan 0.000 0.470 226 I N 2.828 123.332 120.570 -0.111 0.000 2.512 226 I HA 0.200 4.373 4.170 0.004 0.000 0.287 226 I C 0.565 176.703 176.117 0.034 0.000 1.069 226 I CA -0.741 60.467 61.300 -0.154 0.000 1.056 226 I CB 2.036 39.770 38.000 -0.444 0.000 1.229 226 I HN 0.936 nan 8.210 nan 0.000 0.429 227 G N 4.191 112.981 108.800 -0.015 0.000 2.341 227 G HA2 -0.095 3.868 3.960 0.004 0.000 0.292 227 G HA3 -0.095 3.868 3.960 0.004 0.000 0.292 227 G C 0.992 175.905 174.900 0.021 0.000 1.021 227 G CA 0.777 45.902 45.100 0.041 0.000 0.905 227 G HN 1.620 nan 8.290 nan 0.000 0.508 228 G N -3.554 105.213 108.800 -0.054 0.000 2.176 228 G HA2 0.011 3.974 3.960 0.004 0.000 0.253 228 G HA3 0.011 3.974 3.960 0.004 0.000 0.253 228 G C 0.280 175.107 174.900 -0.122 0.000 0.979 228 G CA 0.497 45.548 45.100 -0.082 0.000 0.641 228 G HN 1.690 nan 8.290 nan 0.000 0.530 229 V N -0.265 119.577 119.914 -0.119 0.000 2.735 229 V HA 0.697 4.819 4.120 0.004 0.000 0.310 229 V C -0.184 175.760 176.094 -0.249 0.000 1.061 229 V CA -1.077 61.126 62.300 -0.161 0.000 0.913 229 V CB 1.659 33.381 31.823 -0.170 0.000 1.005 229 V HN 0.288 nan 8.190 nan 0.000 0.428 230 W N 3.100 124.320 121.300 -0.134 0.000 2.315 230 W HA 0.624 5.287 4.660 0.004 0.000 0.316 230 W C -0.605 175.828 176.519 -0.142 0.000 1.211 230 W CA 0.047 57.408 57.345 0.026 0.000 1.201 230 W CB 0.763 30.265 29.460 0.070 0.000 1.184 230 W HN 0.475 nan 8.180 nan 0.000 0.544 231 Y N 1.554 122.187 120.300 0.555 0.000 2.570 231 Y HA 0.391 4.943 4.550 0.004 0.000 0.345 231 Y C -0.961 175.043 175.900 0.174 0.000 1.014 231 Y CA -1.608 56.644 58.100 0.253 0.000 1.063 231 Y CB 1.506 39.991 38.460 0.043 0.000 1.272 231 Y HN 0.287 nan 8.280 nan 0.000 0.477 232 Y N 1.867 122.026 120.300 -0.235 0.000 2.341 232 Y HA 0.604 5.157 4.550 0.005 0.000 0.338 232 Y C -1.764 173.893 175.900 -0.405 0.000 0.965 232 Y CA -1.510 56.275 58.100 -0.524 0.000 1.108 232 Y CB 0.723 38.527 38.460 -1.093 0.000 1.180 232 Y HN 0.472 nan 8.280 nan 0.000 0.458 233 F N 4.960 124.531 119.950 -0.632 0.000 2.436 233 F HA 0.273 4.803 4.527 0.005 0.000 0.340 233 F C 0.207 175.844 175.800 -0.271 0.000 1.113 233 F CA -0.923 56.943 58.000 -0.223 0.000 1.022 233 F CB 0.923 39.880 39.000 -0.072 0.000 1.128 233 F HN 0.585 nan 8.300 nan 0.000 0.466 234 D N 0.017 120.541 120.400 0.207 0.000 2.414 234 D HA 0.062 4.705 4.640 0.004 0.000 0.259 234 D C 1.295 177.750 176.300 0.258 0.000 1.269 234 D CA -0.107 54.044 54.000 0.252 0.000 1.028 234 D CB 0.161 41.123 40.800 0.270 0.000 1.093 234 D HN 0.404 nan 8.370 nan 0.000 0.545 235 S N -1.156 114.689 115.700 0.242 0.000 2.442 235 S HA -0.165 4.308 4.470 0.004 0.000 0.236 235 S C 1.229 175.955 174.600 0.211 0.000 1.007 235 S CA 0.678 59.026 58.200 0.246 0.000 0.965 235 S CB -0.456 62.852 63.200 0.179 0.000 0.773 235 S HN 0.509 nan 8.310 nan 0.000 0.504 236 K N 0.447 120.968 120.400 0.201 0.000 2.374 236 K HA 0.296 4.619 4.320 0.004 0.000 0.196 236 K C 1.040 177.611 176.600 -0.049 0.000 1.023 236 K CA 0.356 56.711 56.287 0.113 0.000 1.103 236 K CB 0.226 32.870 32.500 0.240 0.000 0.848 236 K HN 0.526 nan 8.250 nan 0.000 0.528 237 G N 1.193 110.087 108.800 0.156 0.000 2.132 237 G HA2 -0.273 3.690 3.960 0.004 0.000 0.234 237 G HA3 -0.273 3.690 3.960 0.004 0.000 0.234 237 G C -0.452 174.532 174.900 0.141 0.000 0.989 237 G CA -0.202 45.020 45.100 0.202 0.000 0.676 237 G HN 0.280 nan 8.290 nan 0.000 0.522 238 Y N 0.351 120.909 120.300 0.429 0.000 2.330 238 Y HA 0.490 5.043 4.550 0.005 0.000 0.336 238 Y C 1.626 177.710 175.900 0.306 0.000 1.036 238 Y CA -0.630 57.719 58.100 0.415 0.000 1.125 238 Y CB 0.962 39.571 38.460 0.248 0.000 1.194 238 Y HN 0.584 nan 8.280 nan 0.000 0.469 239 C N 3.605 123.108 119.300 0.338 0.000 2.644 239 C HA 0.532 4.995 4.460 0.004 0.000 0.417 239 C C 0.272 175.292 174.990 0.050 0.000 1.304 239 C CA -1.309 57.618 59.018 -0.151 0.000 2.035 239 C CB -1.017 26.516 27.740 -0.344 0.000 2.673 239 C HN 0.754 nan 8.230 nan 0.000 0.602 240 L N 3.999 125.218 121.223 -0.007 0.000 2.417 240 L HA 0.499 4.841 4.340 0.004 0.000 0.268 240 L C 0.994 177.838 176.870 -0.042 0.000 1.158 240 L CA 0.442 55.288 54.840 0.010 0.000 0.819 240 L CB 0.934 42.986 42.059 -0.011 0.000 1.112 240 L HN 1.007 nan 8.230 nan 0.000 0.458 241 T N -2.337 112.186 114.554 -0.051 0.000 2.916 241 T HA 0.361 4.714 4.350 0.004 0.000 0.298 241 T C 0.005 174.614 174.700 -0.152 0.000 1.031 241 T CA -0.762 61.279 62.100 -0.098 0.000 0.993 241 T CB 1.626 70.478 68.868 -0.026 0.000 1.045 241 T HN 0.523 nan 8.240 nan 0.000 0.454 242 S N 0.622 116.159 115.700 -0.272 0.000 3.628 242 S HA -0.154 4.318 4.470 0.004 0.000 0.373 242 S C -0.137 174.282 174.600 -0.302 0.000 0.968 242 S CA 1.064 59.098 58.200 -0.276 0.000 1.215 242 S CB -1.493 61.680 63.200 -0.045 0.000 0.912 242 S HN 0.955 nan 8.310 nan 0.000 0.495 243 E N -0.949 118.897 120.200 -0.590 0.000 2.308 243 E HA 0.413 4.766 4.350 0.004 0.000 0.275 243 E C -0.797 175.625 176.600 -0.296 0.000 0.890 243 E CA -0.839 55.400 56.400 -0.267 0.000 0.754 243 E CB 1.139 30.779 29.700 -0.100 0.000 1.207 243 E HN 0.386 nan 8.360 nan 0.000 0.426 244 W N 3.662 125.049 121.300 0.145 0.000 2.190 244 W HA 0.368 5.030 4.660 0.004 0.000 0.330 244 W C -0.342 176.327 176.519 0.251 0.000 1.299 244 W CA -0.306 57.219 57.345 0.300 0.000 1.215 244 W CB 0.619 30.261 29.460 0.303 0.000 1.147 244 W HN 0.275 nan 8.180 nan 0.000 0.563 245 L N 3.918 125.481 121.223 0.566 0.000 2.470 245 L HA 0.397 4.739 4.340 0.004 0.000 0.268 245 L C -0.800 176.120 176.870 0.083 0.000 0.964 245 L CA -1.153 53.801 54.840 0.190 0.000 0.839 245 L CB 1.531 43.520 42.059 -0.118 0.000 1.276 245 L HN 0.346 nan 8.230 nan 0.000 0.403 246 K N 3.220 123.374 120.400 -0.410 0.000 2.234 246 K HA 0.502 4.824 4.320 0.004 0.000 0.277 246 K C -1.493 174.906 176.600 -0.335 0.000 1.038 246 K CA -0.325 55.475 56.287 -0.812 0.000 0.888 246 K CB 0.931 32.504 32.500 -1.545 0.000 1.091 246 K HN 0.699 nan 8.250 nan 0.000 0.467 247 D N 3.134 123.470 120.400 -0.107 0.000 2.788 247 D HA 0.225 4.868 4.640 0.004 0.000 0.247 247 D C -1.163 175.163 176.300 0.043 0.000 1.236 247 D CA -0.189 53.816 54.000 0.007 0.000 0.898 247 D CB 0.607 41.474 40.800 0.111 0.000 1.401 247 D HN 0.759 nan 8.370 nan 0.000 0.549 248 N N 3.822 122.513 118.700 -0.015 0.000 2.725 248 N HA -0.213 4.530 4.740 0.004 0.000 0.251 248 N C -0.592 174.895 175.510 -0.039 0.000 1.031 248 N CA 0.511 53.552 53.050 -0.014 0.000 0.720 248 N CB -0.185 38.310 38.487 0.012 0.000 0.930 248 N HN 0.524 nan 8.380 nan 0.000 0.543 249 E N -3.451 116.690 120.200 -0.099 0.000 3.799 249 E HA -0.227 4.126 4.350 0.004 0.000 0.320 249 E C -0.343 176.177 176.600 -0.134 0.000 0.760 249 E CA 1.456 57.789 56.400 -0.111 0.000 1.153 249 E CB -0.987 28.686 29.700 -0.045 0.000 1.589 249 E HN 0.683 nan 8.360 nan 0.000 0.448 250 K N -0.560 119.752 120.400 -0.148 0.000 2.267 250 K HA 0.535 4.858 4.320 0.004 0.000 0.246 250 K C -0.351 176.069 176.600 -0.300 0.000 0.954 250 K CA -0.629 55.558 56.287 -0.166 0.000 0.824 250 K CB 1.037 33.440 32.500 -0.162 0.000 1.167 250 K HN -0.145 nan 8.250 nan 0.000 0.431 251 W N 1.413 122.605 121.300 -0.180 0.000 2.478 251 W HA 0.355 5.018 4.660 0.006 0.000 0.318 251 W C -0.633 175.801 176.519 -0.142 0.000 1.062 251 W CA -0.237 57.086 57.345 -0.037 0.000 1.210 251 W CB 0.797 30.219 29.460 -0.062 0.000 1.325 251 W HN 0.428 nan 8.180 nan 0.000 0.496 252 Y N 1.624 122.238 120.300 0.522 0.000 2.562 252 Y HA 0.430 4.982 4.550 0.004 0.000 0.343 252 Y C -0.980 175.186 175.900 0.443 0.000 1.025 252 Y CA -1.549 56.797 58.100 0.410 0.000 1.082 252 Y CB 1.659 40.357 38.460 0.397 0.000 1.264 252 Y HN 0.271 nan 8.280 nan 0.000 0.478 253 Y N 2.887 123.294 120.300 0.179 0.000 2.326 253 Y HA 0.512 5.064 4.550 0.004 0.000 0.329 253 Y C -1.697 174.159 175.900 -0.074 0.000 0.973 253 Y CA -1.243 56.732 58.100 -0.208 0.000 1.162 253 Y CB 0.815 38.849 38.460 -0.710 0.000 1.147 253 Y HN 0.412 nan 8.280 nan 0.000 0.456 254 L N 6.853 127.709 121.223 -0.612 0.000 2.281 254 L HA 0.355 4.697 4.340 0.004 0.000 0.285 254 L C 0.294 176.762 176.870 -0.670 0.000 1.074 254 L CA -0.285 54.300 54.840 -0.426 0.000 0.817 254 L CB 0.788 42.691 42.059 -0.260 0.000 1.168 254 L HN 0.715 nan 8.230 nan 0.000 0.434 255 K N 1.489 121.699 120.400 -0.316 0.000 2.136 255 K HA 0.026 4.348 4.320 0.004 0.000 0.237 255 K C 0.875 177.385 176.600 -0.149 0.000 1.048 255 K CA -0.332 55.856 56.287 -0.166 0.000 0.880 255 K CB 0.641 33.123 32.500 -0.029 0.000 1.105 255 K HN 0.547 nan 8.250 nan 0.000 0.507 256 D N 0.131 120.488 120.400 -0.072 0.000 2.218 256 D HA -0.201 4.441 4.640 0.004 0.000 0.204 256 D C 0.867 177.117 176.300 -0.084 0.000 0.976 256 D CA 1.227 55.190 54.000 -0.062 0.000 0.853 256 D CB -0.375 40.407 40.800 -0.030 0.000 0.939 256 D HN 0.524 nan 8.370 nan 0.000 0.481 257 N N -0.586 118.054 118.700 -0.100 0.000 2.314 257 N HA 0.118 4.861 4.740 0.004 0.000 0.200 257 N C 1.547 176.980 175.510 -0.128 0.000 1.135 257 N CA 0.541 53.500 53.050 -0.152 0.000 0.835 257 N CB 0.210 38.612 38.487 -0.141 0.000 0.989 257 N HN 0.352 nan 8.380 nan 0.000 0.478 258 G N -0.803 107.947 108.800 -0.084 0.000 2.267 258 G HA2 -0.271 3.691 3.960 0.004 0.000 0.257 258 G HA3 -0.271 3.691 3.960 0.004 0.000 0.257 258 G C 0.306 175.173 174.900 -0.055 0.000 0.998 258 G CA 0.250 45.359 45.100 0.014 0.000 0.620 258 G HN 0.856 nan 8.290 nan 0.000 0.529 259 A N 0.920 123.628 122.820 -0.186 0.000 2.440 259 A HA 0.656 4.979 4.320 0.004 0.000 0.251 259 A C 0.753 178.264 177.584 -0.122 0.000 1.089 259 A CA 0.675 52.505 52.037 -0.343 0.000 0.779 259 A CB 0.286 19.140 19.000 -0.244 0.000 1.022 259 A HN 1.253 nan 8.150 nan 0.000 0.492 260 M N 3.305 122.893 119.600 -0.020 0.000 2.269 260 M HA 0.329 4.811 4.480 0.004 0.000 0.350 260 M C 0.509 176.863 176.300 0.090 0.000 1.429 260 M CA -0.033 55.354 55.300 0.146 0.000 1.063 260 M CB 0.121 32.899 32.600 0.296 0.000 1.841 260 M HN 0.811 nan 8.290 nan 0.000 0.455 261 A N 4.491 127.374 122.820 0.105 0.000 2.440 261 A HA 0.482 4.805 4.320 0.004 0.000 0.251 261 A C 0.053 177.665 177.584 0.046 0.000 1.089 261 A CA -0.026 52.062 52.037 0.085 0.000 0.779 261 A CB -0.025 19.049 19.000 0.123 0.000 1.022 261 A HN 0.845 nan 8.150 nan 0.000 0.492 262 T N 0.013 114.573 114.554 0.010 0.000 2.876 262 T HA 0.762 5.115 4.350 0.004 0.000 0.289 262 T C 0.395 175.033 174.700 -0.104 0.000 1.014 262 T CA 0.228 62.289 62.100 -0.064 0.000 0.986 262 T CB 1.254 70.110 68.868 -0.020 0.000 1.021 262 T HN 2.612 nan 8.240 nan 0.000 0.458 263 G N 1.431 110.032 108.800 -0.330 0.000 2.593 263 G HA2 -0.180 3.783 3.960 0.004 0.000 0.237 263 G HA3 -0.180 3.783 3.960 0.004 0.000 0.237 263 G C -0.679 174.051 174.900 -0.282 0.000 1.312 263 G CA -0.439 44.418 45.100 -0.404 0.000 0.896 263 G HN 0.975 nan 8.290 nan 0.000 0.574 264 W N -0.642 120.754 121.300 0.159 0.000 2.216 264 W HA 0.496 5.159 4.660 0.004 0.000 0.326 264 W C 0.629 177.334 176.519 0.309 0.000 1.319 264 W CA 0.571 58.088 57.345 0.286 0.000 1.213 264 W CB 1.160 30.679 29.460 0.097 0.000 1.171 264 W HN 0.603 nan 8.180 nan 0.000 0.557 265 V N 6.321 126.568 119.914 0.556 0.000 2.808 265 V HA 0.488 4.611 4.120 0.004 0.000 0.308 265 V C -1.463 174.451 176.094 -0.299 0.000 1.099 265 V CA -1.281 61.098 62.300 0.131 0.000 0.920 265 V CB 1.766 33.600 31.823 0.018 0.000 1.014 265 V HN 0.341 nan 8.190 nan 0.000 0.425 266 L N 7.378 128.122 121.223 -0.799 0.000 2.265 266 L HA 0.680 5.023 4.340 0.004 0.000 0.288 266 L C -0.715 175.806 176.870 -0.581 0.000 1.058 266 L CA 0.371 54.525 54.840 -1.144 0.000 0.809 266 L CB 1.466 42.754 42.059 -1.284 0.000 1.179 266 L HN 0.505 nan 8.230 nan 0.000 0.429 267 V N 7.314 126.955 119.914 -0.456 0.000 2.305 267 V HA 0.700 4.823 4.120 0.004 0.000 0.275 267 V C 0.874 176.873 176.094 -0.159 0.000 1.020 267 V CA 0.296 62.376 62.300 -0.367 0.000 0.811 267 V CB -0.089 31.458 31.823 -0.460 0.000 1.031 267 V HN 1.159 nan 8.190 nan 0.000 0.439 268 G N 5.210 113.932 108.800 -0.130 0.000 2.595 268 G HA2 -0.315 3.647 3.960 0.004 0.000 0.297 268 G HA3 -0.315 3.647 3.960 0.004 0.000 0.297 268 G C 0.929 175.761 174.900 -0.114 0.000 1.181 268 G CA 0.799 45.858 45.100 -0.069 0.000 0.963 268 G HN 1.479 nan 8.290 nan 0.000 0.541 269 S N 0.717 116.370 115.700 -0.079 0.000 2.578 269 S HA 0.526 4.998 4.470 0.004 0.000 0.231 269 S C 0.310 174.851 174.600 -0.098 0.000 0.994 269 S CA 0.794 58.943 58.200 -0.085 0.000 0.956 269 S CB 0.593 63.780 63.200 -0.023 0.000 0.870 269 S HN 0.751 nan 8.310 nan 0.000 0.494 270 E N 0.220 120.342 120.200 -0.129 0.000 2.221 270 E HA 0.430 4.783 4.350 0.004 0.000 0.268 270 E C -1.654 174.779 176.600 -0.280 0.000 0.933 270 E CA -0.819 55.521 56.400 -0.101 0.000 0.809 270 E CB 1.065 30.755 29.700 -0.016 0.000 1.190 270 E HN 0.405 nan 8.360 nan 0.000 0.406 271 W N 1.508 122.672 121.300 -0.227 0.000 2.433 271 W HA 0.366 5.028 4.660 0.004 0.000 0.315 271 W C -0.747 175.592 176.519 -0.301 0.000 1.087 271 W CA -0.224 56.989 57.345 -0.221 0.000 1.205 271 W CB 0.772 29.934 29.460 -0.496 0.000 1.288 271 W HN 0.468 nan 8.180 nan 0.000 0.504 272 Y N 1.594 122.143 120.300 0.414 0.000 2.562 272 Y HA 0.420 4.972 4.550 0.004 0.000 0.343 272 Y C -0.955 175.063 175.900 0.197 0.000 1.025 272 Y CA -1.480 56.801 58.100 0.303 0.000 1.082 272 Y CB 1.681 40.291 38.460 0.249 0.000 1.264 272 Y HN 0.263 nan 8.280 nan 0.000 0.478 273 Y N 3.358 123.570 120.300 -0.147 0.000 2.331 273 Y HA 0.592 5.145 4.550 0.004 0.000 0.334 273 Y C -1.343 174.420 175.900 -0.229 0.000 0.960 273 Y CA -1.385 56.369 58.100 -0.577 0.000 1.130 273 Y CB 0.956 38.692 38.460 -1.207 0.000 1.164 273 Y HN 0.433 nan 8.280 nan 0.000 0.458 274 M N 4.896 124.107 119.600 -0.650 0.000 2.436 274 M HA 0.267 4.749 4.480 0.004 0.000 0.331 274 M C -0.429 175.487 176.300 -0.641 0.000 1.135 274 M CA -0.991 54.054 55.300 -0.425 0.000 0.987 274 M CB 1.129 33.612 32.600 -0.196 0.000 1.687 274 M HN 0.750 nan 8.290 nan 0.000 0.445 275 D N 0.933 121.119 120.400 -0.357 0.000 2.380 275 D HA 0.055 4.697 4.640 0.004 0.000 0.254 275 D C 0.124 176.317 176.300 -0.178 0.000 1.288 275 D CA -0.140 53.712 54.000 -0.247 0.000 1.008 275 D CB 0.630 41.369 40.800 -0.102 0.000 1.099 275 D HN 0.457 nan 8.370 nan 0.000 0.537 276 D N -1.478 118.869 120.400 -0.088 0.000 2.371 276 D HA -0.085 4.557 4.640 0.004 0.000 0.221 276 D C 1.132 177.411 176.300 -0.036 0.000 0.986 276 D CA 0.604 54.580 54.000 -0.041 0.000 0.899 276 D CB -0.065 40.741 40.800 0.010 0.000 0.902 276 D HN 0.335 nan 8.370 nan 0.000 0.530 277 S N -0.938 114.722 115.700 -0.066 0.000 2.556 277 S HA 0.283 4.755 4.470 0.004 0.000 0.216 277 S C 1.531 176.083 174.600 -0.079 0.000 0.970 277 S CA 0.790 58.934 58.200 -0.093 0.000 0.912 277 S CB 0.018 63.163 63.200 -0.091 0.000 0.790 277 S HN 0.317 nan 8.310 nan 0.000 0.504 278 G N 0.550 109.312 108.800 -0.062 0.000 2.199 278 G HA2 -0.182 3.781 3.960 0.004 0.000 0.254 278 G HA3 -0.182 3.781 3.960 0.004 0.000 0.254 278 G C 0.234 175.030 174.900 -0.172 0.000 0.982 278 G CA 0.013 45.118 45.100 0.008 0.000 0.632 278 G HN 1.221 nan 8.290 nan 0.000 0.529 279 A N 0.752 123.379 122.820 -0.321 0.000 2.362 279 A HA 0.721 5.044 4.320 0.004 0.000 0.276 279 A C 0.648 178.088 177.584 -0.239 0.000 1.153 279 A CA 0.612 52.343 52.037 -0.510 0.000 0.813 279 A CB 0.344 19.119 19.000 -0.375 0.000 1.081 279 A HN 1.353 nan 8.150 nan 0.000 0.507 280 M N 3.713 123.229 119.600 -0.141 0.000 2.251 280 M HA 0.250 4.733 4.480 0.004 0.000 0.343 280 M C -0.919 175.374 176.300 -0.011 0.000 1.245 280 M CA 0.400 55.703 55.300 0.005 0.000 1.061 280 M CB 0.232 32.903 32.600 0.119 0.000 1.723 280 M HN 0.383 nan 8.290 nan 0.000 0.449 281 V N 5.286 125.212 119.914 0.020 0.000 2.407 281 V HA 0.380 4.503 4.120 0.004 0.000 0.278 281 V C 0.457 176.571 176.094 0.033 0.000 1.037 281 V CA -0.538 61.791 62.300 0.048 0.000 0.900 281 V CB 1.195 33.104 31.823 0.143 0.000 0.983 281 V HN 1.012 nan 8.190 nan 0.000 0.459 282 T N 1.835 116.381 114.554 -0.013 0.000 2.912 282 T HA 0.842 5.195 4.350 0.004 0.000 0.280 282 T C 0.532 175.145 174.700 -0.144 0.000 0.989 282 T CA 0.252 62.292 62.100 -0.100 0.000 0.995 282 T CB 1.626 70.423 68.868 -0.119 0.000 1.077 282 T HN 1.751 nan 8.240 nan 0.000 0.531 283 G N 0.120 108.676 108.800 -0.405 0.000 2.542 283 G HA2 -0.189 3.773 3.960 0.004 0.000 0.235 283 G HA3 -0.189 3.773 3.960 0.004 0.000 0.235 283 G C -0.886 173.847 174.900 -0.278 0.000 1.286 283 G CA -0.369 44.434 45.100 -0.494 0.000 0.904 283 G HN 0.950 nan 8.290 nan 0.000 0.577 284 W N 0.065 121.456 121.300 0.152 0.000 2.335 284 W HA 0.553 5.215 4.660 0.004 0.000 0.306 284 W C 0.153 176.917 176.519 0.407 0.000 1.216 284 W CA -0.587 56.956 57.345 0.331 0.000 1.237 284 W CB 1.598 31.145 29.460 0.145 0.000 1.243 284 W HN 0.362 nan 8.180 nan 0.000 0.493 285 V N 4.099 124.480 119.914 0.778 0.000 2.638 285 V HA 0.315 4.438 4.120 0.004 0.000 0.306 285 V C -0.276 176.101 176.094 0.472 0.000 1.052 285 V CA -1.660 60.931 62.300 0.484 0.000 0.885 285 V CB 1.607 33.511 31.823 0.134 0.000 0.999 285 V HN 0.383 nan 8.190 nan 0.000 0.424 286 K N 2.875 123.170 120.400 -0.175 0.000 2.156 286 K HA 0.497 4.819 4.320 0.004 0.000 0.271 286 K C -1.722 174.833 176.600 -0.076 0.000 0.995 286 K CA -0.612 55.320 56.287 -0.591 0.000 0.890 286 K CB 1.173 32.688 32.500 -1.643 0.000 1.073 286 K HN 0.702 nan 8.250 nan 0.000 0.454 287 Y N 5.544 125.725 120.300 -0.199 0.000 2.345 287 Y HA 0.189 4.741 4.550 0.004 0.000 0.331 287 Y C 0.051 175.656 175.900 -0.492 0.000 0.959 287 Y CA -0.146 57.730 58.100 -0.373 0.000 1.204 287 Y CB 0.494 38.439 38.460 -0.858 0.000 1.135 287 Y HN 0.902 nan 8.280 nan 0.000 0.477 288 K N 1.649 121.353 120.400 -1.160 0.000 1.902 288 K HA -0.381 3.942 4.320 0.004 0.000 0.144 288 K C 0.435 176.614 176.600 -0.701 0.000 0.912 288 K CA 1.947 57.295 56.287 -1.564 0.000 0.315 288 K CB -0.993 30.356 32.500 -1.918 0.000 0.723 288 K HN 0.636 nan 8.250 nan 0.000 0.785 289 N N 1.753 120.222 118.700 -0.384 0.000 2.373 289 N HA 0.042 4.784 4.740 0.004 0.000 0.181 289 N C -0.299 175.318 175.510 0.180 0.000 1.082 289 N CA 0.405 53.461 53.050 0.009 0.000 0.885 289 N CB -0.122 38.405 38.487 0.067 0.000 0.977 289 N HN 0.264 nan 8.380 nan 0.000 0.462 290 N N -0.124 118.602 118.700 0.044 0.000 2.456 290 N HA 0.186 4.929 4.740 0.004 0.000 0.296 290 N C -0.729 174.834 175.510 0.088 0.000 1.102 290 N CA -0.220 52.935 53.050 0.176 0.000 0.924 290 N CB 1.031 39.550 38.487 0.054 0.000 1.186 290 N HN 0.029 nan 8.380 nan 0.000 0.492 291 W N 1.027 122.476 121.300 0.248 0.000 2.520 291 W HA 0.407 5.070 4.660 0.004 0.000 0.323 291 W C -0.642 176.046 176.519 0.281 0.000 1.062 291 W CA -0.521 57.019 57.345 0.324 0.000 1.215 291 W CB 0.929 30.547 29.460 0.262 0.000 1.340 291 W HN 0.367 nan 8.180 nan 0.000 0.516 292 Y N 2.310 123.170 120.300 0.935 0.000 2.425 292 Y HA 0.297 4.849 4.550 0.004 0.000 0.344 292 Y C -1.007 175.262 175.900 0.615 0.000 0.969 292 Y CA -1.432 57.105 58.100 0.727 0.000 1.052 292 Y CB 1.378 40.168 38.460 0.551 0.000 1.215 292 Y HN 0.270 nan 8.280 nan 0.000 0.451 293 Y N 4.493 124.953 120.300 0.267 0.000 2.402 293 Y HA 0.654 5.207 4.550 0.004 0.000 0.332 293 Y C -1.109 174.777 175.900 -0.024 0.000 0.960 293 Y CA -1.123 56.794 58.100 -0.304 0.000 1.228 293 Y CB 0.685 38.499 38.460 -1.076 0.000 1.120 293 Y HN 0.625 nan 8.280 nan 0.000 0.491 294 M N 5.468 124.843 119.600 -0.374 0.000 2.364 294 M HA 0.563 5.046 4.480 0.004 0.000 0.334 294 M C -0.450 175.662 176.300 -0.313 0.000 1.107 294 M CA -0.549 54.652 55.300 -0.165 0.000 0.988 294 M CB 2.231 34.860 32.600 0.050 0.000 1.673 294 M HN 0.678 nan 8.290 nan 0.000 0.441 295 T N -1.537 112.923 114.554 -0.156 0.000 2.883 295 T HA 0.674 5.027 4.350 0.004 0.000 0.296 295 T C -0.392 174.194 174.700 -0.189 0.000 1.117 295 T CA -0.899 61.097 62.100 -0.173 0.000 1.006 295 T CB 1.425 70.223 68.868 -0.115 0.000 1.191 295 T HN 0.771 nan 8.240 nan 0.000 0.508 296 N N -1.138 117.420 118.700 -0.235 0.000 2.390 296 N HA 0.075 4.817 4.740 0.004 0.000 0.259 296 N C -0.261 175.084 175.510 -0.274 0.000 1.395 296 N CA -0.610 52.188 53.050 -0.421 0.000 0.852 296 N CB 0.321 38.412 38.487 -0.659 0.000 1.371 296 N HN 0.780 nan 8.380 nan 0.000 0.491 297 E N 2.456 122.572 120.200 -0.141 0.000 2.606 297 E HA -0.092 4.261 4.350 0.004 0.000 0.248 297 E C -0.156 176.407 176.600 -0.061 0.000 1.005 297 E CA 0.382 56.747 56.400 -0.059 0.000 0.946 297 E CB 0.173 29.851 29.700 -0.036 0.000 0.928 297 E HN 0.362 nan 8.360 nan 0.000 0.494 298 R N 2.891 123.398 120.500 0.011 0.000 3.641 298 R HA -0.246 4.097 4.340 0.004 0.000 0.286 298 R C 1.045 177.350 176.300 0.008 0.000 1.153 298 R CA 0.613 56.737 56.100 0.040 0.000 0.775 298 R CB -2.313 27.997 30.300 0.016 0.000 1.215 298 R HN 0.926 nan 8.270 nan 0.000 0.474 299 G N -0.250 108.500 108.800 -0.084 0.000 2.166 299 G HA2 -0.338 3.625 3.960 0.004 0.000 0.260 299 G HA3 -0.338 3.625 3.960 0.004 0.000 0.260 299 G C -0.154 174.452 174.900 -0.491 0.000 0.986 299 G CA 0.324 45.162 45.100 -0.437 0.000 0.683 299 G HN 0.444 nan 8.290 nan 0.000 0.527 300 N N 1.209 119.710 118.700 -0.332 0.000 2.482 300 N HA 0.319 5.062 4.740 0.004 0.000 0.242 300 N C 0.598 175.900 175.510 -0.347 0.000 1.100 300 N CA 0.191 53.082 53.050 -0.265 0.000 0.946 300 N CB 0.475 38.882 38.487 -0.133 0.000 1.227 300 N HN 0.173 nan 8.380 nan 0.000 0.508 301 M N 2.044 121.368 119.600 -0.460 0.000 2.146 301 M HA 0.282 4.764 4.480 0.004 0.000 0.352 301 M C -0.095 176.166 176.300 -0.064 0.000 1.343 301 M CA -0.586 54.422 55.300 -0.487 0.000 1.115 301 M CB 0.299 32.334 32.600 -0.941 0.000 1.657 301 M HN -0.025 nan 8.290 nan 0.000 0.471 302 V N 2.117 122.080 119.914 0.082 0.000 2.638 302 V HA 0.528 4.651 4.120 0.004 0.000 0.306 302 V C -0.258 175.946 176.094 0.184 0.000 1.052 302 V CA -0.697 61.692 62.300 0.149 0.000 0.885 302 V CB 2.173 34.045 31.823 0.083 0.000 0.999 302 V HN 0.885 nan 8.190 nan 0.000 0.424 303 S N 4.251 120.008 115.700 0.096 0.000 2.718 303 S HA 0.413 4.886 4.470 0.004 0.000 0.294 303 S C -0.495 174.222 174.600 0.195 0.000 1.157 303 S CA -0.740 57.474 58.200 0.023 0.000 1.121 303 S CB 0.109 63.102 63.200 -0.345 0.000 1.015 303 S HN 0.743 nan 8.310 nan 0.000 0.479 304 N N 4.132 123.018 118.700 0.311 0.000 2.406 304 N HA 0.111 4.854 4.740 0.004 0.000 0.251 304 N C -0.387 175.364 175.510 0.401 0.000 1.069 304 N CA -0.101 53.196 53.050 0.411 0.000 0.947 304 N CB 1.276 40.110 38.487 0.577 0.000 1.111 304 N HN 0.731 nan 8.380 nan 0.000 0.497 305 E N 2.339 122.580 120.200 0.068 0.000 2.197 305 E HA 0.286 4.638 4.350 0.004 0.000 0.281 305 E C -1.217 175.243 176.600 -0.233 0.000 0.995 305 E CA -0.478 55.846 56.400 -0.128 0.000 0.808 305 E CB 0.599 30.212 29.700 -0.144 0.000 1.093 305 E HN 0.258 nan 8.360 nan 0.000 0.394 306 F N 5.251 125.259 119.950 0.097 0.000 2.434 306 F HA 0.347 4.878 4.527 0.006 0.000 0.355 306 F C -0.206 175.742 175.800 0.247 0.000 1.115 306 F CA -0.877 57.295 58.000 0.287 0.000 1.010 306 F CB 0.851 40.175 39.000 0.540 0.000 1.234 306 F HN 0.320 nan 8.300 nan 0.000 0.439 307 I N 3.248 123.962 120.570 0.241 0.000 2.395 307 I HA 0.163 4.336 4.170 0.004 0.000 0.289 307 I C 0.375 176.540 176.117 0.081 0.000 1.023 307 I CA -0.608 60.769 61.300 0.128 0.000 1.350 307 I CB 1.271 39.269 38.000 -0.003 0.000 1.409 307 I HN 0.550 nan 8.210 nan 0.000 0.507 308 K N 4.148 124.488 120.400 -0.099 0.000 2.298 308 K HA 0.236 4.558 4.320 0.004 0.000 0.280 308 K C -0.334 176.082 176.600 -0.306 0.000 1.032 308 K CA 0.090 56.058 56.287 -0.532 0.000 0.958 308 K CB 0.637 32.762 32.500 -0.625 0.000 0.978 308 K HN 0.618 nan 8.250 nan 0.000 0.472 309 S N 2.919 118.453 115.700 -0.276 0.000 2.680 309 S HA 0.522 4.995 4.470 0.004 0.000 0.262 309 S C -0.218 174.306 174.600 -0.127 0.000 1.138 309 S CA 0.286 58.370 58.200 -0.193 0.000 1.072 309 S CB 0.520 63.543 63.200 -0.296 0.000 1.097 309 S HN 1.135 nan 8.310 nan 0.000 0.468 310 G N 5.110 113.814 108.800 -0.160 0.000 2.509 310 G HA2 -0.202 3.761 3.960 0.004 0.000 0.259 310 G HA3 -0.202 3.761 3.960 0.004 0.000 0.259 310 G C -0.023 174.762 174.900 -0.191 0.000 1.169 310 G CA 0.103 45.131 45.100 -0.120 0.000 0.953 310 G HN 0.632 nan 8.290 nan 0.000 0.563 311 K N 1.871 122.194 120.400 -0.129 0.000 2.446 311 K HA 0.347 4.670 4.320 0.004 0.000 0.203 311 K C 0.933 177.436 176.600 -0.161 0.000 1.027 311 K CA 0.858 57.068 56.287 -0.128 0.000 1.166 311 K CB 0.495 32.992 32.500 -0.006 0.000 0.869 311 K HN 0.898 nan 8.250 nan 0.000 0.504 312 G N -0.442 108.205 108.800 -0.255 0.000 2.569 312 G HA2 0.485 4.448 3.960 0.004 0.000 0.300 312 G HA3 0.485 4.448 3.960 0.004 0.000 0.300 312 G C -1.386 173.258 174.900 -0.427 0.000 1.269 312 G CA -0.572 44.387 45.100 -0.235 0.000 0.959 312 G HN 0.048 nan 8.290 nan 0.000 0.478 313 W N 0.481 121.527 121.300 -0.423 0.000 2.587 313 W HA 0.475 5.137 4.660 0.004 0.000 0.324 313 W C -1.475 174.845 176.519 -0.332 0.000 1.040 313 W CA -0.648 56.465 57.345 -0.387 0.000 1.222 313 W CB 2.190 31.043 29.460 -1.012 0.000 1.381 313 W HN 0.349 nan 8.180 nan 0.000 0.483 314 Y N 2.455 122.818 120.300 0.104 0.000 2.335 314 Y HA 0.244 4.796 4.550 0.004 0.000 0.338 314 Y C 0.032 176.003 175.900 0.118 0.000 0.977 314 Y CA -1.386 56.786 58.100 0.120 0.000 1.114 314 Y CB 0.949 39.415 38.460 0.011 0.000 1.182 314 Y HN 0.166 nan 8.280 nan 0.000 0.463 315 F N 4.944 124.914 119.950 0.032 0.000 2.538 315 F HA 0.235 4.764 4.527 0.003 0.000 0.371 315 F C 0.063 175.746 175.800 -0.195 0.000 1.087 315 F CA -0.532 57.207 58.000 -0.435 0.000 1.250 315 F CB 0.440 39.200 39.000 -0.401 0.000 1.110 315 F HN 0.496 nan 8.300 nan 0.000 0.570 316 M N 7.665 126.687 119.600 -0.963 0.000 2.080 316 M HA 0.236 4.719 4.480 0.004 0.000 0.350 316 M C -0.306 175.382 176.300 -1.019 0.000 1.173 316 M CA -0.377 54.499 55.300 -0.707 0.000 1.052 316 M CB -0.017 32.337 32.600 -0.411 0.000 1.577 316 M HN 0.632 nan 8.290 nan 0.000 0.455 317 N N 2.182 120.547 118.700 -0.560 0.000 2.294 317 N HA 0.092 4.834 4.740 0.004 0.000 0.248 317 N C 0.704 176.103 175.510 -0.185 0.000 1.300 317 N CA 0.090 52.969 53.050 -0.285 0.000 0.925 317 N CB 0.493 38.961 38.487 -0.031 0.000 1.188 317 N HN 0.603 nan 8.380 nan 0.000 0.512 318 T N 0.635 115.156 114.554 -0.055 0.000 2.788 318 T HA -0.065 4.287 4.350 0.004 0.000 0.268 318 T C 1.128 175.808 174.700 -0.032 0.000 1.044 318 T CA 0.957 63.040 62.100 -0.028 0.000 1.139 318 T CB -0.167 68.712 68.868 0.018 0.000 0.867 318 T HN 0.424 nan 8.240 nan 0.000 0.454 319 N N 0.861 119.544 118.700 -0.028 0.000 2.575 319 N HA 0.075 4.818 4.740 0.004 0.000 0.192 319 N C 1.447 176.934 175.510 -0.039 0.000 1.200 319 N CA 0.729 53.765 53.050 -0.023 0.000 0.897 319 N CB -0.017 38.463 38.487 -0.012 0.000 0.990 319 N HN 0.572 nan 8.380 nan 0.000 0.449 320 G N 0.850 109.611 108.800 -0.066 0.000 2.148 320 G HA2 -0.287 3.676 3.960 0.004 0.000 0.254 320 G HA3 -0.287 3.676 3.960 0.004 0.000 0.254 320 G C -0.161 174.689 174.900 -0.083 0.000 0.981 320 G CA -0.014 45.040 45.100 -0.077 0.000 0.670 320 G HN 0.426 nan 8.290 nan 0.000 0.528 321 E N -0.354 119.799 120.200 -0.078 0.000 2.216 321 E HA 0.566 4.918 4.350 0.004 0.000 0.279 321 E C 0.580 177.139 176.600 -0.070 0.000 0.997 321 E CA -0.672 55.692 56.400 -0.059 0.000 0.817 321 E CB 1.025 30.709 29.700 -0.027 0.000 1.096 321 E HN 0.282 nan 8.360 nan 0.000 0.393 322 L N 2.479 123.669 121.223 -0.055 0.000 2.350 322 L HA 0.342 4.685 4.340 0.004 0.000 0.275 322 L C 0.504 177.413 176.870 0.066 0.000 1.099 322 L CA -0.680 54.148 54.840 -0.019 0.000 0.808 322 L CB 1.104 43.111 42.059 -0.086 0.000 1.149 322 L HN 0.623 nan 8.230 nan 0.000 0.442 323 A N 2.194 125.113 122.820 0.166 0.000 2.586 323 A HA -0.062 4.261 4.320 0.004 0.000 0.231 323 A C 0.905 178.635 177.584 0.243 0.000 1.055 323 A CA -0.060 52.105 52.037 0.213 0.000 0.756 323 A CB 0.027 19.181 19.000 0.256 0.000 0.988 323 A HN 0.866 nan 8.150 nan 0.000 0.509 324 D N 0.606 121.107 120.400 0.169 0.000 2.178 324 D HA -0.054 4.589 4.640 0.004 0.000 0.202 324 D C 0.115 176.559 176.300 0.240 0.000 0.974 324 D CA 1.257 55.347 54.000 0.150 0.000 0.841 324 D CB -0.049 40.804 40.800 0.089 0.000 0.953 324 D HN 0.546 nan 8.370 nan 0.000 0.478 325 N N 0.356 119.178 118.700 0.203 0.000 2.312 325 N HA 0.290 5.033 4.740 0.004 0.000 0.296 325 N C -2.639 172.760 175.510 -0.185 0.000 1.193 325 N CA -1.385 51.726 53.050 0.102 0.000 0.773 325 N CB 2.094 40.603 38.487 0.037 0.000 1.435 325 N HN -0.160 nan 8.380 nan 0.000 0.484 326 P HA 0.103 nan 4.420 nan 0.000 0.266 326 P C 0.223 177.338 177.300 -0.307 0.000 1.195 326 P CA 0.138 62.696 63.100 -0.903 0.000 0.768 326 P CB 0.803 32.101 31.700 -0.669 0.000 0.838 327 S N 1.857 117.454 115.700 -0.171 0.000 2.377 327 S HA 0.068 4.541 4.470 0.004 0.000 0.223 327 S C 0.673 175.369 174.600 0.160 0.000 1.030 327 S CA 0.960 59.229 58.200 0.116 0.000 0.970 327 S CB -0.557 62.913 63.200 0.450 0.000 0.830 327 S HN 0.707 nan 8.310 nan 0.000 0.473 328 F N -0.941 119.031 119.950 0.037 0.000 2.645 328 F HA 0.670 5.200 4.527 0.004 0.000 0.310 328 F C 0.325 176.188 175.800 0.106 0.000 1.102 328 F CA -0.586 57.400 58.000 -0.025 0.000 0.952 328 F CB 1.124 40.004 39.000 -0.201 0.000 1.326 328 F HN -0.097 nan 8.300 nan 0.000 0.456 329 T N -2.738 112.006 114.554 0.316 0.000 2.986 329 T HA 0.245 4.597 4.350 0.004 0.000 0.264 329 T C 0.085 174.979 174.700 0.323 0.000 0.964 329 T CA -0.094 62.211 62.100 0.340 0.000 0.895 329 T CB -0.044 68.923 68.868 0.165 0.000 1.163 329 T HN 0.699 nan 8.240 nan 0.000 0.517 330 K N 2.202 122.699 120.400 0.162 0.000 2.263 330 K HA 0.319 4.641 4.320 0.004 0.000 0.272 330 K C -0.595 175.829 176.600 -0.293 0.000 1.033 330 K CA -0.389 55.879 56.287 -0.032 0.000 0.884 330 K CB 0.844 33.283 32.500 -0.102 0.000 1.107 330 K HN 0.272 nan 8.250 nan 0.000 0.460 331 E N 4.957 124.927 120.200 -0.383 0.000 2.392 331 E HA 0.079 4.432 4.350 0.004 0.000 0.264 331 E C -1.994 173.966 176.600 -1.067 0.000 1.024 331 E CA -1.689 54.200 56.400 -0.850 0.000 0.903 331 E CB 0.362 29.757 29.700 -0.509 0.000 0.963 331 E HN 0.534 nan 8.360 nan 0.000 0.432 332 P HA -0.005 nan 4.420 nan 0.000 0.272 332 P C -0.583 176.121 177.300 -0.993 0.000 1.230 332 P CA -0.134 62.025 63.100 -1.569 0.000 0.788 332 P CB 0.589 30.701 31.700 -2.647 0.000 0.949 333 D N 0.657 120.723 120.400 -0.556 0.000 2.741 333 D HA 0.333 4.975 4.640 0.004 0.000 0.233 333 D C 0.658 176.911 176.300 -0.078 0.000 1.160 333 D CA -0.167 53.694 54.000 -0.231 0.000 1.003 333 D CB -0.610 40.102 40.800 -0.146 0.000 1.064 333 D HN 0.444 nan 8.370 nan 0.000 0.503 334 G N 0.439 109.262 108.800 0.038 0.000 2.828 334 G HA2 0.423 4.385 3.960 0.004 0.000 0.244 334 G HA3 0.423 4.385 3.960 0.004 0.000 0.244 334 G C -0.803 174.306 174.900 0.348 0.000 1.365 334 G CA -0.709 44.568 45.100 0.294 0.000 1.041 334 G HN 0.344 nan 8.290 nan 0.000 0.560 335 L N 0.798 122.212 121.223 0.318 0.000 2.319 335 L HA 0.422 4.764 4.340 0.004 0.000 0.280 335 L C -0.380 176.519 176.870 0.048 0.000 1.099 335 L CA -0.567 54.359 54.840 0.143 0.000 0.828 335 L CB 0.480 42.583 42.059 0.073 0.000 1.150 335 L HN 0.154 nan 8.230 nan 0.000 0.442 336 I N 4.798 125.356 120.570 -0.020 0.000 2.331 336 I HA 0.353 4.526 4.170 0.004 0.000 0.292 336 I C 0.498 176.557 176.117 -0.096 0.000 0.998 336 I CA -0.165 61.060 61.300 -0.125 0.000 1.267 336 I CB 0.926 38.850 38.000 -0.127 0.000 1.386 336 I HN 0.746 nan 8.210 nan 0.000 0.476 337 T N 2.649 117.145 114.554 -0.096 0.000 2.924 337 T HA 0.674 5.026 4.350 0.004 0.000 0.291 337 T C 0.325 174.986 174.700 -0.064 0.000 1.045 337 T CA -0.530 61.575 62.100 0.008 0.000 1.015 337 T CB 2.292 71.226 68.868 0.110 0.000 1.103 337 T HN 0.402 nan 8.240 nan 0.000 0.496 338 V N -2.324 117.579 119.914 -0.018 0.000 3.392 338 V HA 0.811 4.934 4.120 0.004 0.000 0.294 338 V C 0.225 176.207 176.094 -0.187 0.000 1.561 338 V CA 0.275 62.437 62.300 -0.230 0.000 1.056 338 V CB -0.552 31.290 31.823 0.032 0.000 0.882 338 V HN 1.361 nan 8.190 nan 0.000 0.440 339 A N 0.000 122.893 122.820 0.122 0.000 2.254 339 A HA 0.000 4.323 4.320 0.004 0.000 0.244 339 A CA 0.000 52.194 52.037 0.262 0.000 0.836 339 A CB 0.000 19.131 19.000 0.218 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486