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 1poy_1_1 DATA FIRST_RESID 26 DATA SEQUENCE NNTLYFYNWT EYVPPGLLEQ FTKETGIKVI YSTYESNETM YAKLKTYKDG DATA SEQUENCE AYDLVVPSTY YVDKMRKEGM IQKIDKSKLT NFSNLDPDML NKPFDPNNDY DATA SEQUENCE SIPYIWGATA IGVNGDAVDP KSVTSWADLW KPEYKGSLLL TDDAREVFQM DATA SEQUENCE ALRKLGYSGN TTDPKEIEAA YNELKKLMPN VAAFNSDNPA NPYMEGEVNL DATA SEQUENCE GMIWNGSAFV ARQAGTPIDV VWPKEGGIFW MDSLAIPANA KNKEGALKLI DATA SEQUENCE NFLLRPDVAK QVAETIGYPT PNLAARKLLS PEVANDKTLY PDAETIKNGE DATA SEQUENCE WQNDVGAASS IYEEYYQKLK AGR 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.510 175.510 0.000 0.000 1.280 26 N CA 0.000 53.058 53.050 0.014 0.000 0.885 26 N CB 0.000 38.502 38.487 0.026 0.000 1.341 27 N N 0.252 118.955 118.700 0.005 0.000 2.591 27 N HA 0.099 4.869 4.740 0.051 0.000 0.200 27 N C 0.341 175.841 175.510 -0.016 0.000 1.040 27 N CA 1.176 54.221 53.050 -0.007 0.000 0.911 27 N CB -0.104 38.383 38.487 -0.001 0.000 1.259 27 N HN 0.468 nan 8.380 nan 0.000 0.438 28 T N -1.072 113.474 114.554 -0.013 0.000 2.916 28 T HA 0.702 5.083 4.350 0.051 0.000 0.292 28 T C -0.907 173.761 174.700 -0.053 0.000 1.064 28 T CA -0.791 61.267 62.100 -0.070 0.000 1.011 28 T CB 2.232 71.008 68.868 -0.153 0.000 1.152 28 T HN 0.081 nan 8.240 nan 0.000 0.510 29 L N 0.643 121.780 121.223 -0.143 0.000 2.445 29 L HA 0.595 4.965 4.340 0.051 0.000 0.262 29 L C -2.045 174.708 176.870 -0.195 0.000 0.974 29 L CA -0.890 53.922 54.840 -0.047 0.000 0.822 29 L CB 2.000 44.072 42.059 0.022 0.000 1.339 29 L HN 0.796 nan 8.230 nan 0.000 0.409 30 Y N 4.587 124.978 120.300 0.152 0.000 2.686 30 Y HA 0.401 4.983 4.550 0.054 0.000 0.331 30 Y C -0.711 175.369 175.900 0.300 0.000 0.996 30 Y CA -0.442 57.774 58.100 0.194 0.000 1.293 30 Y CB 1.019 39.569 38.460 0.150 0.000 1.092 30 Y HN 0.372 nan 8.280 nan 0.000 0.524 31 F N 4.330 124.427 119.950 0.246 0.000 2.404 31 F HA 0.316 4.872 4.527 0.047 0.000 0.358 31 F C -1.180 174.799 175.800 0.298 0.000 1.120 31 F CA -1.615 56.542 58.000 0.262 0.000 1.144 31 F CB 0.185 39.346 39.000 0.268 0.000 1.133 31 F HN 0.276 nan 8.300 nan 0.000 0.495 32 Y N 7.140 127.542 120.300 0.170 0.000 2.342 32 Y HA 0.379 4.959 4.550 0.050 0.000 0.338 32 Y C -0.386 175.381 175.900 -0.222 0.000 0.965 32 Y CA -1.191 56.884 58.100 -0.041 0.000 1.159 32 Y CB 0.682 39.228 38.460 0.142 0.000 1.157 32 Y HN 0.767 nan 8.280 nan 0.000 0.486 33 N N 2.615 120.878 118.700 -0.730 0.000 2.902 33 N HA 0.360 5.131 4.740 0.051 0.000 0.268 33 N C -1.553 173.151 175.510 -1.343 0.000 1.450 33 N CA -0.799 51.733 53.050 -0.863 0.000 0.819 33 N CB 1.279 39.361 38.487 -0.675 0.000 1.540 33 N HN 0.396 nan 8.380 nan 0.000 0.545 34 W N 0.825 121.524 121.300 -1.001 0.000 2.202 34 W HA 0.179 4.868 4.660 0.048 0.000 0.332 34 W C 1.937 178.081 176.519 -0.625 0.000 1.263 34 W CA -0.188 56.553 57.345 -1.007 0.000 1.223 34 W CB 0.297 29.119 29.460 -1.063 0.000 1.128 34 W HN 0.656 nan 8.180 nan 0.000 0.573 35 T N -0.826 113.579 114.554 -0.247 0.000 2.656 35 T HA -0.383 3.997 4.350 0.051 0.000 0.262 35 T C 0.691 175.399 174.700 0.013 0.000 1.070 35 T CA 2.228 64.270 62.100 -0.097 0.000 1.160 35 T CB -0.468 68.388 68.868 -0.019 0.000 0.855 35 T HN 0.662 nan 8.240 nan 0.000 0.456 36 E N -0.486 119.705 120.200 -0.014 0.000 2.585 36 E HA 0.266 4.646 4.350 0.051 0.000 0.206 36 E C 0.646 177.392 176.600 0.243 0.000 1.007 36 E CA -0.489 55.983 56.400 0.120 0.000 1.028 36 E CB 0.095 29.896 29.700 0.169 0.000 1.087 36 E HN 0.426 nan 8.360 nan 0.000 0.455 37 Y N 1.164 121.508 120.300 0.073 0.000 2.301 37 Y HA 0.042 4.623 4.550 0.051 0.000 0.295 37 Y C 1.412 177.386 175.900 0.123 0.000 1.119 37 Y CA -0.162 57.977 58.100 0.066 0.000 1.162 37 Y CB 0.271 38.783 38.460 0.087 0.000 1.046 37 Y HN 0.069 nan 8.280 nan 0.000 0.538 38 V N 1.600 121.684 119.914 0.284 0.000 2.364 38 V HA 0.513 4.664 4.120 0.051 0.000 0.272 38 V C -2.716 173.429 176.094 0.084 0.000 1.036 38 V CA -2.216 60.162 62.300 0.129 0.000 0.880 38 V CB 0.979 32.748 31.823 -0.089 0.000 0.991 38 V HN -0.082 nan 8.190 nan 0.000 0.460 39 P HA 0.455 nan 4.420 nan 0.000 0.277 39 P C -2.792 174.541 177.300 0.054 0.000 1.240 39 P CA -1.701 61.452 63.100 0.087 0.000 0.798 39 P CB -0.232 31.526 31.700 0.096 0.000 0.979 40 P HA 0.149 nan 4.420 nan 0.000 0.263 40 P C 0.875 178.202 177.300 0.044 0.000 1.195 40 P CA 1.192 64.317 63.100 0.042 0.000 0.762 40 P CB -0.003 31.727 31.700 0.049 0.000 0.799 41 G N 2.182 111.004 108.800 0.036 0.000 2.201 41 G HA2 -0.259 3.731 3.960 0.051 0.000 0.212 41 G HA3 -0.259 3.731 3.960 0.051 0.000 0.212 41 G C 0.570 175.511 174.900 0.068 0.000 0.994 41 G CA 0.173 45.303 45.100 0.049 0.000 0.644 41 G HN 0.550 nan 8.290 nan 0.000 0.508 42 L N 0.630 121.896 121.223 0.071 0.000 2.095 42 L HA 0.375 4.745 4.340 0.051 0.000 0.204 42 L C 2.411 179.318 176.870 0.061 0.000 1.080 42 L CA 1.863 56.781 54.840 0.131 0.000 0.759 42 L CB -0.317 41.837 42.059 0.159 0.000 0.914 42 L HN 0.206 nan 8.230 nan 0.000 0.439 43 L N -0.554 120.661 121.223 -0.014 0.000 2.162 43 L HA -0.012 4.359 4.340 0.051 0.000 0.205 43 L C 2.411 179.281 176.870 -0.001 0.000 1.086 43 L CA 1.207 56.015 54.840 -0.053 0.000 0.778 43 L CB -1.332 40.688 42.059 -0.064 0.000 0.928 43 L HN 0.386 nan 8.230 nan 0.000 0.446 44 E N -0.389 119.815 120.200 0.007 0.000 2.333 44 E HA -0.255 4.126 4.350 0.051 0.000 0.198 44 E C 1.988 178.590 176.600 0.005 0.000 1.007 44 E CA 0.641 57.047 56.400 0.010 0.000 0.845 44 E CB 0.096 29.805 29.700 0.016 0.000 0.766 44 E HN 0.512 nan 8.360 nan 0.000 0.507 45 Q N -0.098 119.713 119.800 0.018 0.000 2.163 45 Q HA -0.122 4.249 4.340 0.051 0.000 0.198 45 Q C 1.917 177.888 176.000 -0.048 0.000 0.954 45 Q CA 0.544 56.371 55.803 0.039 0.000 0.851 45 Q CB -0.023 28.806 28.738 0.151 0.000 0.928 45 Q HN 0.259 nan 8.270 nan 0.000 0.459 46 F N 1.336 121.028 119.950 -0.430 0.000 2.102 46 F HA -0.194 4.356 4.527 0.040 0.000 0.298 46 F C 2.049 177.666 175.800 -0.304 0.000 1.105 46 F CA 2.102 59.696 58.000 -0.677 0.000 1.239 46 F CB -0.647 37.825 39.000 -0.880 0.000 0.991 46 F HN 0.001 nan 8.300 nan 0.000 0.474 47 T N 0.430 114.877 114.554 -0.178 0.000 2.720 47 T HA -0.225 4.155 4.350 0.051 0.000 0.268 47 T C 1.832 176.405 174.700 -0.212 0.000 1.037 47 T CA 1.719 63.688 62.100 -0.219 0.000 1.144 47 T CB -0.270 68.558 68.868 -0.067 0.000 0.864 47 T HN 0.044 nan 8.240 nan 0.000 0.444 48 K N 1.335 121.654 120.400 -0.134 0.000 2.015 48 K HA -0.120 4.230 4.320 0.051 0.000 0.216 48 K C 2.300 178.829 176.600 -0.118 0.000 1.052 48 K CA 1.615 57.847 56.287 -0.091 0.000 0.937 48 K CB -0.383 32.094 32.500 -0.038 0.000 0.719 48 K HN 0.547 nan 8.250 nan 0.000 0.446 49 E N -0.759 119.356 120.200 -0.142 0.000 1.998 49 E HA -0.176 4.204 4.350 0.051 0.000 0.196 49 E C 2.064 178.535 176.600 -0.214 0.000 1.003 49 E CA 1.907 58.226 56.400 -0.134 0.000 0.829 49 E CB -0.515 29.133 29.700 -0.087 0.000 0.777 49 E HN 0.543 nan 8.360 nan 0.000 0.460 50 T N -2.303 112.007 114.554 -0.408 0.000 2.915 50 T HA 0.038 4.418 4.350 0.051 0.000 0.269 50 T C 1.675 176.179 174.700 -0.327 0.000 1.071 50 T CA 1.152 62.987 62.100 -0.443 0.000 1.132 50 T CB -0.078 68.279 68.868 -0.852 0.000 0.878 50 T HN 0.492 nan 8.240 nan 0.000 0.479 51 G N 1.249 109.864 108.800 -0.310 0.000 2.176 51 G HA2 -0.202 3.788 3.960 0.051 0.000 0.253 51 G HA3 -0.202 3.788 3.960 0.051 0.000 0.253 51 G C 0.064 174.864 174.900 -0.165 0.000 0.979 51 G CA 0.063 45.050 45.100 -0.187 0.000 0.641 51 G HN 0.683 nan 8.290 nan 0.000 0.530 52 I N 1.336 121.763 120.570 -0.239 0.000 2.322 52 I HA 0.289 4.489 4.170 0.051 0.000 0.292 52 I C 0.671 176.783 176.117 -0.010 0.000 1.060 52 I CA -0.690 60.553 61.300 -0.095 0.000 1.309 52 I CB 1.147 39.145 38.000 -0.004 0.000 1.415 52 I HN 0.038 nan 8.210 nan 0.000 0.492 53 K N 6.633 127.023 120.400 -0.016 0.000 2.379 53 K HA 0.286 4.636 4.320 0.051 0.000 0.284 53 K C -0.919 175.672 176.600 -0.016 0.000 1.044 53 K CA -0.120 56.158 56.287 -0.016 0.000 0.974 53 K CB 0.941 33.417 32.500 -0.041 0.000 0.962 53 K HN 0.395 nan 8.250 nan 0.000 0.474 54 V N 6.743 126.663 119.914 0.010 0.000 2.487 54 V HA 0.478 4.628 4.120 0.051 0.000 0.298 54 V C -0.952 175.138 176.094 -0.006 0.000 1.028 54 V CA -0.927 61.369 62.300 -0.006 0.000 0.860 54 V CB 1.157 33.010 31.823 0.051 0.000 0.991 54 V HN 0.668 nan 8.190 nan 0.000 0.427 55 I N 7.429 127.931 120.570 -0.113 0.000 2.337 55 I HA 0.260 4.461 4.170 0.051 0.000 0.291 55 I C -0.302 175.936 176.117 0.202 0.000 1.046 55 I CA -0.254 61.029 61.300 -0.029 0.000 1.324 55 I CB 0.582 38.449 38.000 -0.222 0.000 1.409 55 I HN 0.682 nan 8.210 nan 0.000 0.494 56 Y N 5.281 125.630 120.300 0.082 0.000 2.316 56 Y HA 0.369 4.955 4.550 0.061 0.000 0.331 56 Y C 0.364 176.337 175.900 0.122 0.000 1.083 56 Y CA -0.135 58.034 58.100 0.114 0.000 1.206 56 Y CB 1.238 39.751 38.460 0.088 0.000 1.195 56 Y HN 0.581 nan 8.280 nan 0.000 0.497 57 S N 3.375 118.846 115.700 -0.383 0.000 2.571 57 S HA 0.644 5.144 4.470 0.051 0.000 0.284 57 S C -0.820 173.556 174.600 -0.372 0.000 1.128 57 S CA -0.559 57.527 58.200 -0.189 0.000 0.970 57 S CB 0.736 63.986 63.200 0.083 0.000 1.039 57 S HN 0.812 nan 8.310 nan 0.000 0.485 58 T N 1.471 115.832 114.554 -0.321 0.000 2.927 58 T HA 0.878 5.259 4.350 0.051 0.000 0.286 58 T C -0.955 173.528 174.700 -0.360 0.000 1.040 58 T CA -0.667 61.124 62.100 -0.515 0.000 1.010 58 T CB 1.251 69.871 68.868 -0.413 0.000 1.177 58 T HN 0.751 nan 8.240 nan 0.000 0.546 59 Y N -2.059 117.879 120.300 -0.603 0.000 2.670 59 Y HA 0.707 5.289 4.550 0.053 0.000 0.334 59 Y C -0.081 175.554 175.900 -0.442 0.000 1.185 59 Y CA -1.268 56.490 58.100 -0.570 0.000 1.053 59 Y CB 1.099 39.005 38.460 -0.923 0.000 1.298 59 Y HN 0.652 nan 8.280 nan 0.000 0.459 60 E N 0.225 120.384 120.200 -0.068 0.000 2.562 60 E HA 0.317 4.698 4.350 0.051 0.000 0.214 60 E C -0.559 176.117 176.600 0.128 0.000 0.979 60 E CA 0.046 56.491 56.400 0.075 0.000 1.002 60 E CB 1.262 31.044 29.700 0.137 0.000 1.048 60 E HN 0.449 nan 8.360 nan 0.000 0.488 61 S N -0.376 115.239 115.700 -0.142 0.000 2.547 61 S HA 0.205 4.705 4.470 0.051 0.000 0.270 61 S C -0.068 174.248 174.600 -0.473 0.000 1.150 61 S CA -0.720 57.390 58.200 -0.150 0.000 0.850 61 S CB 0.992 64.197 63.200 0.009 0.000 1.118 61 S HN 0.081 nan 8.310 nan 0.000 0.461 62 N N 1.536 120.007 118.700 -0.381 0.000 2.244 62 N HA -0.109 4.662 4.740 0.051 0.000 0.183 62 N C 0.823 176.019 175.510 -0.524 0.000 1.016 62 N CA 1.120 53.798 53.050 -0.619 0.000 0.866 62 N CB 0.016 37.984 38.487 -0.864 0.000 0.980 62 N HN 0.567 nan 8.380 nan 0.000 0.430 63 E N 0.501 120.540 120.200 -0.270 0.000 2.077 63 E HA -0.091 4.290 4.350 0.051 0.000 0.193 63 E C 1.987 178.572 176.600 -0.025 0.000 0.989 63 E CA 1.331 57.703 56.400 -0.047 0.000 0.800 63 E CB -0.303 29.427 29.700 0.049 0.000 0.746 63 E HN 0.271 nan 8.360 nan 0.000 0.452 64 T N 1.104 115.588 114.554 -0.116 0.000 2.737 64 T HA -0.125 4.255 4.350 0.051 0.000 0.265 64 T C 1.727 176.312 174.700 -0.191 0.000 1.038 64 T CA 1.214 63.249 62.100 -0.107 0.000 1.144 64 T CB -0.182 68.621 68.868 -0.109 0.000 0.866 64 T HN 0.132 nan 8.240 nan 0.000 0.434 65 M N 0.397 119.703 119.600 -0.490 0.000 2.080 65 M HA -0.153 4.357 4.480 0.051 0.000 0.260 65 M C 2.182 178.350 176.300 -0.219 0.000 1.068 65 M CA 1.852 56.767 55.300 -0.641 0.000 1.109 65 M CB -0.680 31.049 32.600 -1.453 0.000 1.342 65 M HN 0.338 nan 8.290 nan 0.000 0.405 66 Y N 1.038 121.179 120.300 -0.266 0.000 2.145 66 Y HA -0.125 4.455 4.550 0.050 0.000 0.286 66 Y C 2.374 178.247 175.900 -0.044 0.000 1.145 66 Y CA 2.194 60.247 58.100 -0.078 0.000 1.148 66 Y CB -0.783 37.726 38.460 0.081 0.000 0.981 66 Y HN 0.346 nan 8.280 nan 0.000 0.507 67 A N 0.368 123.178 122.820 -0.016 0.000 1.851 67 A HA -0.275 4.075 4.320 0.051 0.000 0.216 67 A C 2.218 179.728 177.584 -0.123 0.000 1.195 67 A CA 2.298 54.290 52.037 -0.075 0.000 0.622 67 A CB -0.910 18.095 19.000 0.008 0.000 0.831 67 A HN 0.418 nan 8.150 nan 0.000 0.444 68 K N -0.772 119.585 120.400 -0.071 0.000 2.044 68 K HA -0.123 4.228 4.320 0.051 0.000 0.210 68 K C 1.577 178.098 176.600 -0.131 0.000 1.049 68 K CA 1.451 57.707 56.287 -0.052 0.000 0.927 68 K CB -0.618 31.879 32.500 -0.004 0.000 0.713 68 K HN 0.278 nan 8.250 nan 0.000 0.443 69 L N 0.945 122.064 121.223 -0.172 0.000 2.551 69 L HA -0.115 4.255 4.340 0.051 0.000 0.230 69 L C 1.263 177.970 176.870 -0.273 0.000 1.163 69 L CA 1.640 56.346 54.840 -0.224 0.000 0.826 69 L CB -0.224 41.733 42.059 -0.170 0.000 0.943 69 L HN 0.145 nan 8.230 nan 0.000 0.452 70 K N -2.301 117.925 120.400 -0.291 0.000 2.358 70 K HA 0.132 4.483 4.320 0.051 0.000 0.197 70 K C 1.392 177.864 176.600 -0.213 0.000 1.025 70 K CA 0.884 57.006 56.287 -0.275 0.000 1.104 70 K CB 0.454 32.755 32.500 -0.331 0.000 0.855 70 K HN 0.449 nan 8.250 nan 0.000 0.531 71 T N -3.610 110.819 114.554 -0.208 0.000 3.336 71 T HA 0.090 4.470 4.350 0.051 0.000 0.273 71 T C -0.100 174.426 174.700 -0.291 0.000 0.932 71 T CA -0.334 61.615 62.100 -0.251 0.000 0.995 71 T CB -0.186 68.512 68.868 -0.284 0.000 1.213 71 T HN -0.137 nan 8.240 nan 0.000 0.502 72 Y N 3.119 123.345 120.300 -0.124 0.000 2.350 72 Y HA 0.549 5.130 4.550 0.051 0.000 0.340 72 Y C 1.569 177.473 175.900 0.006 0.000 1.006 72 Y CA -1.651 56.398 58.100 -0.086 0.000 1.166 72 Y CB 1.822 40.217 38.460 -0.109 0.000 1.168 72 Y HN 0.286 nan 8.280 nan 0.000 0.502 73 K N 1.284 122.015 120.400 0.552 0.000 2.025 73 K HA -0.122 4.228 4.320 0.051 0.000 0.207 73 K C -0.183 176.505 176.600 0.147 0.000 1.049 73 K CA 1.986 58.543 56.287 0.450 0.000 0.933 73 K CB 0.064 32.668 32.500 0.174 0.000 0.714 73 K HN 0.614 nan 8.250 nan 0.000 0.438 74 D N 0.325 120.752 120.400 0.044 0.000 2.870 74 D HA 0.132 4.802 4.640 0.051 0.000 0.241 74 D C 0.517 176.587 176.300 -0.382 0.000 1.234 74 D CA 0.054 53.872 54.000 -0.303 0.000 0.844 74 D CB 0.972 41.469 40.800 -0.505 0.000 1.051 74 D HN 0.436 nan 8.370 nan 0.000 0.469 75 G N -0.172 108.508 108.800 -0.201 0.000 2.534 75 G HA2 0.593 4.584 3.960 0.051 0.000 0.220 75 G HA3 0.593 4.584 3.960 0.051 0.000 0.220 75 G C -0.131 174.373 174.900 -0.659 0.000 1.699 75 G CA 0.152 45.021 45.100 -0.386 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.632 76 A N -1.946 120.629 122.820 -0.408 0.000 2.573 76 A HA 0.555 4.905 4.320 0.051 0.000 0.312 76 A C -0.831 176.754 177.584 0.003 0.000 1.041 76 A CA -0.455 51.454 52.037 -0.213 0.000 0.880 76 A CB -0.142 18.595 19.000 -0.439 0.000 1.249 76 A HN 0.282 nan 8.150 nan 0.000 0.385 77 Y N 0.631 120.924 120.300 -0.010 0.000 2.506 77 Y HA 0.097 4.677 4.550 0.050 0.000 0.287 77 Y C 1.804 177.774 175.900 0.117 0.000 1.147 77 Y CA 1.563 59.683 58.100 0.033 0.000 1.241 77 Y CB 0.441 38.888 38.460 -0.023 0.000 1.279 77 Y HN 0.736 nan 8.280 nan 0.000 0.527 78 D N -0.142 120.476 120.400 0.364 0.000 2.144 78 D HA 0.007 4.678 4.640 0.051 0.000 0.207 78 D C -0.048 176.371 176.300 0.198 0.000 0.970 78 D CA 1.030 55.186 54.000 0.260 0.000 0.853 78 D CB 0.124 41.069 40.800 0.241 0.000 1.007 78 D HN 0.044 nan 8.370 nan 0.000 0.469 79 L N 0.773 122.142 121.223 0.245 0.000 2.386 79 L HA 0.421 4.791 4.340 0.051 0.000 0.271 79 L C -1.064 176.074 176.870 0.448 0.000 0.993 79 L CA -0.623 54.349 54.840 0.220 0.000 0.819 79 L CB 2.322 44.343 42.059 -0.063 0.000 1.294 79 L HN -0.303 nan 8.230 nan 0.000 0.414 80 V N 4.382 124.513 119.914 0.362 0.000 3.007 80 V HA 0.545 4.695 4.120 0.051 0.000 0.311 80 V C -0.929 175.362 176.094 0.329 0.000 1.120 80 V CA -0.690 61.826 62.300 0.361 0.000 0.980 80 V CB 2.589 34.560 31.823 0.247 0.000 1.033 80 V HN 0.390 nan 8.190 nan 0.000 0.429 81 V N 4.910 125.025 119.914 0.335 0.000 2.260 81 V HA 0.333 4.484 4.120 0.051 0.000 0.263 81 V C -2.260 174.092 176.094 0.430 0.000 1.036 81 V CA -1.286 61.248 62.300 0.390 0.000 0.874 81 V CB 0.877 32.995 31.823 0.493 0.000 1.116 81 V HN 0.692 nan 8.190 nan 0.000 0.454 82 P HA 0.319 nan 4.420 nan 0.000 0.278 82 P C 0.013 177.411 177.300 0.163 0.000 1.266 82 P CA -0.165 63.036 63.100 0.168 0.000 0.807 82 P CB 1.347 33.121 31.700 0.124 0.000 1.094 83 S N -0.481 115.199 115.700 -0.033 0.000 2.617 83 S HA 0.123 4.624 4.470 0.051 0.000 0.269 83 S C 1.718 176.141 174.600 -0.295 0.000 1.292 83 S CA -0.171 57.875 58.200 -0.257 0.000 1.010 83 S CB 0.108 62.815 63.200 -0.821 0.000 0.944 83 S HN 0.450 nan 8.310 nan 0.000 0.536 84 T N 1.459 115.829 114.554 -0.307 0.000 2.680 84 T HA -0.214 4.167 4.350 0.051 0.000 0.268 84 T C 1.508 175.888 174.700 -0.533 0.000 1.033 84 T CA 2.289 64.028 62.100 -0.601 0.000 1.152 84 T CB -0.598 67.935 68.868 -0.558 0.000 0.859 84 T HN 0.791 nan 8.240 nan 0.000 0.452 85 Y N -1.823 118.389 120.300 -0.147 0.000 2.571 85 Y HA 0.167 4.749 4.550 0.052 0.000 0.294 85 Y C 1.624 177.544 175.900 0.033 0.000 1.141 85 Y CA 0.028 58.102 58.100 -0.042 0.000 1.308 85 Y CB -0.694 37.786 38.460 0.032 0.000 1.002 85 Y HN 0.221 nan 8.280 nan 0.000 0.551 86 Y N -0.599 119.660 120.300 -0.069 0.000 2.458 86 Y HA 0.215 4.796 4.550 0.051 0.000 0.256 86 Y C 1.985 177.868 175.900 -0.028 0.000 1.159 86 Y CA -0.456 57.619 58.100 -0.043 0.000 1.261 86 Y CB 0.376 38.778 38.460 -0.097 0.000 1.119 86 Y HN 0.052 nan 8.280 nan 0.000 0.524 87 V N -0.306 119.671 119.914 0.105 0.000 2.358 87 V HA -0.245 3.905 4.120 0.051 0.000 0.246 87 V C 1.999 178.156 176.094 0.105 0.000 1.047 87 V CA 2.261 64.648 62.300 0.145 0.000 1.035 87 V CB -0.265 31.693 31.823 0.225 0.000 0.658 87 V HN 0.289 nan 8.190 nan 0.000 0.452 88 D N -0.137 120.318 120.400 0.091 0.000 2.149 88 D HA -0.143 4.527 4.640 0.051 0.000 0.201 88 D C 2.193 178.465 176.300 -0.046 0.000 0.972 88 D CA 0.957 54.976 54.000 0.032 0.000 0.835 88 D CB -0.108 40.733 40.800 0.068 0.000 0.966 88 D HN 0.122 nan 8.370 nan 0.000 0.476 89 K N 0.541 120.881 120.400 -0.100 0.000 1.978 89 K HA -0.137 4.213 4.320 0.051 0.000 0.214 89 K C 2.058 178.593 176.600 -0.109 0.000 1.049 89 K CA 1.601 57.766 56.287 -0.204 0.000 0.939 89 K CB -0.448 31.738 32.500 -0.524 0.000 0.721 89 K HN 0.354 nan 8.250 nan 0.000 0.441 90 M N -0.449 119.134 119.600 -0.029 0.000 2.618 90 M HA 0.050 4.560 4.480 0.051 0.000 0.240 90 M C 1.823 178.145 176.300 0.037 0.000 1.123 90 M CA 0.901 56.266 55.300 0.108 0.000 1.060 90 M CB -0.052 32.705 32.600 0.261 0.000 1.535 90 M HN -0.002 nan 8.290 nan 0.000 0.507 91 R N 2.841 123.310 120.500 -0.051 0.000 2.057 91 R HA -0.030 4.340 4.340 0.051 0.000 0.224 91 R C 1.846 178.041 176.300 -0.175 0.000 1.136 91 R CA 1.449 57.426 56.100 -0.205 0.000 0.968 91 R CB -0.068 30.009 30.300 -0.371 0.000 0.863 91 R HN 0.557 nan 8.270 nan 0.000 0.433 92 K N -0.246 120.082 120.400 -0.120 0.000 2.611 92 K HA -0.035 4.315 4.320 0.051 0.000 0.193 92 K C 0.743 177.321 176.600 -0.036 0.000 1.026 92 K CA 0.932 57.172 56.287 -0.079 0.000 1.063 92 K CB 0.406 32.869 32.500 -0.063 0.000 0.839 92 K HN 0.132 nan 8.250 nan 0.000 0.505 93 E N 0.388 120.579 120.200 -0.015 0.000 2.489 93 E HA 0.118 4.499 4.350 0.051 0.000 0.204 93 E C 0.585 177.192 176.600 0.010 0.000 1.006 93 E CA 0.554 56.965 56.400 0.019 0.000 0.936 93 E CB 0.798 30.546 29.700 0.080 0.000 1.002 93 E HN 0.477 nan 8.360 nan 0.000 0.488 94 G N 1.275 110.072 108.800 -0.004 0.000 2.198 94 G HA2 -0.326 3.665 3.960 0.051 0.000 0.257 94 G HA3 -0.326 3.665 3.960 0.051 0.000 0.257 94 G C 0.789 175.705 174.900 0.027 0.000 1.042 94 G CA 0.776 45.882 45.100 0.010 0.000 0.791 94 G HN 0.255 nan 8.290 nan 0.000 0.502 95 M N -0.638 118.985 119.600 0.038 0.000 2.334 95 M HA 0.264 4.774 4.480 0.051 0.000 0.266 95 M C 1.561 177.902 176.300 0.067 0.000 1.082 95 M CA 1.235 56.562 55.300 0.045 0.000 1.141 95 M CB 0.024 32.673 32.600 0.082 0.000 1.380 95 M HN 0.578 nan 8.290 nan 0.000 0.440 96 I N -0.910 119.723 120.570 0.105 0.000 2.693 96 I HA 0.439 4.639 4.170 0.051 0.000 0.303 96 I C -0.598 175.663 176.117 0.239 0.000 1.025 96 I CA -1.110 60.288 61.300 0.164 0.000 1.086 96 I CB 1.675 39.798 38.000 0.205 0.000 1.268 96 I HN 0.116 nan 8.210 nan 0.000 0.440 97 Q N 2.956 122.898 119.800 0.237 0.000 2.240 97 Q HA 0.547 4.918 4.340 0.051 0.000 0.260 97 Q C -1.195 174.908 176.000 0.171 0.000 1.018 97 Q CA -1.168 54.783 55.803 0.247 0.000 0.898 97 Q CB 1.557 30.378 28.738 0.137 0.000 1.301 97 Q HN 0.498 nan 8.270 nan 0.000 0.469 98 K N 1.200 121.598 120.400 -0.003 0.000 2.416 98 K HA 0.233 4.583 4.320 0.051 0.000 0.283 98 K C -0.568 175.942 176.600 -0.150 0.000 1.037 98 K CA 0.259 56.353 56.287 -0.322 0.000 0.995 98 K CB 0.231 32.557 32.500 -0.291 0.000 0.938 98 K HN 0.396 nan 8.250 nan 0.000 0.475 99 I N 1.671 122.147 120.570 -0.157 0.000 2.472 99 I HA 0.032 4.232 4.170 0.051 0.000 0.290 99 I C 0.448 176.523 176.117 -0.070 0.000 1.016 99 I CA -0.481 60.785 61.300 -0.056 0.000 1.348 99 I CB 0.899 38.897 38.000 -0.003 0.000 1.417 99 I HN 0.557 nan 8.210 nan 0.000 0.521 100 D N 6.665 127.042 120.400 -0.037 0.000 2.402 100 D HA 0.017 4.687 4.640 0.051 0.000 0.235 100 D C 0.944 177.216 176.300 -0.047 0.000 1.226 100 D CA -0.145 53.828 54.000 -0.045 0.000 0.918 100 D CB 0.815 41.602 40.800 -0.021 0.000 1.043 100 D HN 0.394 nan 8.370 nan 0.000 0.506 101 K N 1.483 121.826 120.400 -0.096 0.000 2.074 101 K HA -0.149 4.202 4.320 0.051 0.000 0.209 101 K C 1.938 178.470 176.600 -0.113 0.000 1.048 101 K CA 1.154 57.352 56.287 -0.150 0.000 0.926 101 K CB -0.500 31.809 32.500 -0.318 0.000 0.713 101 K HN 0.489 nan 8.250 nan 0.000 0.444 102 S N 1.262 116.905 115.700 -0.096 0.000 2.440 102 S HA -0.093 4.407 4.470 0.051 0.000 0.238 102 S C 1.538 176.127 174.600 -0.020 0.000 1.010 102 S CA 0.945 59.108 58.200 -0.062 0.000 0.972 102 S CB -0.082 63.086 63.200 -0.053 0.000 0.774 102 S HN 0.158 nan 8.310 nan 0.000 0.501 103 K N 0.638 121.035 120.400 -0.005 0.000 2.418 103 K HA 0.231 4.582 4.320 0.051 0.000 0.195 103 K C 0.023 176.652 176.600 0.048 0.000 1.035 103 K CA 0.114 56.414 56.287 0.022 0.000 1.003 103 K CB -0.159 32.357 32.500 0.026 0.000 0.793 103 K HN 0.358 nan 8.250 nan 0.000 0.494 104 L N 2.990 124.247 121.223 0.057 0.000 2.512 104 L HA 0.097 4.467 4.340 0.051 0.000 0.247 104 L C 1.455 178.394 176.870 0.117 0.000 1.204 104 L CA 0.340 55.244 54.840 0.107 0.000 1.153 104 L CB -0.578 41.582 42.059 0.169 0.000 1.415 104 L HN 0.143 nan 8.230 nan 0.000 0.406 105 T N -2.224 112.381 114.554 0.085 0.000 2.721 105 T HA -0.247 4.133 4.350 0.051 0.000 0.268 105 T C 1.407 176.168 174.700 0.103 0.000 1.038 105 T CA 1.470 63.616 62.100 0.077 0.000 1.145 105 T CB -0.106 68.797 68.868 0.058 0.000 0.858 105 T HN 0.402 nan 8.240 nan 0.000 0.459 106 N N 0.481 119.246 118.700 0.108 0.000 2.550 106 N HA 0.045 4.816 4.740 0.051 0.000 0.186 106 N C 1.258 176.844 175.510 0.127 0.000 1.110 106 N CA 0.315 53.421 53.050 0.093 0.000 0.912 106 N CB -0.407 38.114 38.487 0.056 0.000 0.968 106 N HN 0.455 nan 8.380 nan 0.000 0.448 107 F N 2.981 122.942 119.950 0.018 0.000 2.225 107 F HA -0.242 4.316 4.527 0.051 0.000 0.302 107 F C 2.119 177.927 175.800 0.012 0.000 1.068 107 F CA 1.195 59.206 58.000 0.018 0.000 1.327 107 F CB -0.363 38.645 39.000 0.013 0.000 1.043 107 F HN -0.003 nan 8.300 nan 0.000 0.506 108 S N -0.395 115.451 115.700 0.244 0.000 2.603 108 S HA -0.102 4.398 4.470 0.051 0.000 0.229 108 S C 1.453 176.065 174.600 0.020 0.000 0.972 108 S CA 0.748 59.036 58.200 0.146 0.000 0.935 108 S CB -0.633 62.642 63.200 0.125 0.000 0.769 108 S HN 0.515 nan 8.310 nan 0.000 0.536 109 N N 0.979 119.664 118.700 -0.025 0.000 2.395 109 N HA 0.141 4.911 4.740 0.051 0.000 0.175 109 N C 0.130 175.596 175.510 -0.072 0.000 1.029 109 N CA 0.168 53.195 53.050 -0.038 0.000 0.897 109 N CB -0.307 38.163 38.487 -0.028 0.000 0.991 109 N HN 0.297 nan 8.380 nan 0.000 0.441 110 L N 2.030 123.162 121.223 -0.151 0.000 2.473 110 L HA 0.031 4.402 4.340 0.051 0.000 0.268 110 L C 0.704 177.498 176.870 -0.127 0.000 1.215 110 L CA -0.223 54.516 54.840 -0.168 0.000 0.823 110 L CB -0.216 41.646 42.059 -0.328 0.000 1.099 110 L HN 0.237 nan 8.230 nan 0.000 0.483 111 D N 2.994 123.340 120.400 -0.090 0.000 2.210 111 D HA 0.230 4.900 4.640 0.051 0.000 0.249 111 D C -1.725 174.521 176.300 -0.091 0.000 1.078 111 D CA -1.334 52.623 54.000 -0.071 0.000 0.875 111 D CB 1.282 42.055 40.800 -0.045 0.000 1.175 111 D HN 0.349 nan 8.370 nan 0.000 0.440 112 P HA -0.130 nan 4.420 nan 0.000 0.229 112 P C -0.205 177.044 177.300 -0.085 0.000 1.150 112 P CA 0.851 63.916 63.100 -0.058 0.000 0.765 112 P CB 0.216 31.896 31.700 -0.033 0.000 0.783 113 D N -1.695 118.639 120.400 -0.109 0.000 2.340 113 D HA 0.116 4.787 4.640 0.051 0.000 0.217 113 D C 1.567 177.737 176.300 -0.218 0.000 1.081 113 D CA 0.445 54.356 54.000 -0.149 0.000 0.842 113 D CB 0.062 40.778 40.800 -0.141 0.000 0.934 113 D HN 0.029 nan 8.370 nan 0.000 0.511 114 M N -0.532 118.952 119.600 -0.194 0.000 2.338 114 M HA 0.237 4.748 4.480 0.051 0.000 0.276 114 M C 0.158 176.371 176.300 -0.144 0.000 1.057 114 M CA 0.381 55.547 55.300 -0.223 0.000 1.079 114 M CB 0.597 33.078 32.600 -0.199 0.000 1.547 114 M HN -0.047 nan 8.290 nan 0.000 0.549 115 L N 1.592 122.742 121.223 -0.122 0.000 3.048 115 L HA 0.235 4.605 4.340 0.051 0.000 0.234 115 L C 0.510 177.318 176.870 -0.103 0.000 1.318 115 L CA -0.178 54.610 54.840 -0.086 0.000 1.109 115 L CB -0.838 41.205 42.059 -0.027 0.000 1.480 115 L HN 0.272 nan 8.230 nan 0.000 0.495 116 N N -1.976 116.630 118.700 -0.157 0.000 2.129 116 N HA 0.000 4.771 4.740 0.051 0.000 0.222 116 N C -0.035 175.352 175.510 -0.205 0.000 1.303 116 N CA -0.507 52.455 53.050 -0.147 0.000 0.897 116 N CB 0.373 38.790 38.487 -0.116 0.000 1.093 116 N HN -0.064 nan 8.380 nan 0.000 0.501 117 K N 1.420 121.642 120.400 -0.296 0.000 2.524 117 K HA 0.065 4.415 4.320 0.051 0.000 0.279 117 K C -1.791 174.543 176.600 -0.444 0.000 0.993 117 K CA -1.068 55.005 56.287 -0.356 0.000 1.030 117 K CB -0.014 32.311 32.500 -0.291 0.000 0.891 117 K HN 0.002 nan 8.250 nan 0.000 0.488 118 P HA -0.203 nan 4.420 nan 0.000 0.216 118 P C 1.195 178.444 177.300 -0.085 0.000 1.157 118 P CA 1.426 64.473 63.100 -0.089 0.000 0.880 118 P CB -0.249 31.464 31.700 0.022 0.000 0.791 119 F N -1.711 118.261 119.950 0.037 0.000 2.323 119 F HA -0.081 4.476 4.527 0.050 0.000 0.301 119 F C 0.391 176.234 175.800 0.072 0.000 1.060 119 F CA 1.057 59.089 58.000 0.052 0.000 1.398 119 F CB -0.885 38.158 39.000 0.070 0.000 1.075 119 F HN -0.118 nan 8.300 nan 0.000 0.540 120 D N -0.562 119.600 120.400 -0.397 0.000 3.250 120 D HA 0.182 4.852 4.640 0.051 0.000 0.252 120 D C -2.017 174.143 176.300 -0.233 0.000 1.342 120 D CA -1.395 52.491 54.000 -0.190 0.000 0.807 120 D CB 0.720 41.455 40.800 -0.108 0.000 1.449 120 D HN -0.170 nan 8.370 nan 0.000 0.610 121 P HA -0.203 nan 4.420 nan 0.000 0.221 121 P C 0.226 177.480 177.300 -0.078 0.000 1.160 121 P CA 1.731 64.770 63.100 -0.102 0.000 0.933 121 P CB 0.171 31.846 31.700 -0.041 0.000 0.793 122 N N -2.563 116.116 118.700 -0.036 0.000 2.610 122 N HA 0.126 4.897 4.740 0.051 0.000 0.309 122 N C -0.727 174.779 175.510 -0.007 0.000 1.536 122 N CA -0.504 52.531 53.050 -0.025 0.000 0.954 122 N CB -1.511 36.956 38.487 -0.033 0.000 1.310 122 N HN 0.018 nan 8.380 nan 0.000 0.502 123 N N 0.248 118.960 118.700 0.020 0.000 2.702 123 N HA -0.205 4.565 4.740 0.051 0.000 0.255 123 N C -0.430 175.104 175.510 0.040 0.000 0.983 123 N CA 0.566 53.669 53.050 0.089 0.000 0.768 123 N CB -0.239 38.387 38.487 0.232 0.000 0.918 123 N HN 0.528 nan 8.380 nan 0.000 0.540 124 D N -1.147 119.231 120.400 -0.036 0.000 2.289 124 D HA -0.024 4.647 4.640 0.051 0.000 0.207 124 D C 0.984 176.980 176.300 -0.507 0.000 0.966 124 D CA 1.081 54.916 54.000 -0.276 0.000 0.868 124 D CB 0.189 40.767 40.800 -0.369 0.000 0.943 124 D HN 0.527 nan 8.370 nan 0.000 0.514 125 Y N -0.250 120.110 120.300 0.100 0.000 2.430 125 Y HA 0.123 4.703 4.550 0.051 0.000 0.254 125 Y C 0.888 176.884 175.900 0.159 0.000 1.088 125 Y CA -0.268 57.906 58.100 0.123 0.000 1.267 125 Y CB 0.708 39.243 38.460 0.124 0.000 1.204 125 Y HN -0.188 nan 8.280 nan 0.000 0.515 126 S N -0.065 115.808 115.700 0.289 0.000 2.570 126 S HA 0.708 5.208 4.470 0.051 0.000 0.286 126 S C -1.224 173.525 174.600 0.249 0.000 1.099 126 S CA -0.684 57.689 58.200 0.288 0.000 0.913 126 S CB 2.278 65.711 63.200 0.388 0.000 1.085 126 S HN -0.024 nan 8.310 nan 0.000 0.480 127 I N 1.880 122.586 120.570 0.227 0.000 2.493 127 I HA 0.393 4.594 4.170 0.051 0.000 0.279 127 I C -2.791 173.438 176.117 0.187 0.000 1.045 127 I CA -2.232 59.182 61.300 0.190 0.000 1.106 127 I CB 1.246 39.348 38.000 0.169 0.000 1.216 127 I HN 0.457 nan 8.210 nan 0.000 0.459 128 P HA -0.115 nan 4.420 nan 0.000 0.255 128 P C -0.174 177.250 177.300 0.206 0.000 1.161 128 P CA 0.826 64.024 63.100 0.164 0.000 0.768 128 P CB 0.296 32.038 31.700 0.069 0.000 0.746 129 Y N 5.941 126.300 120.300 0.098 0.000 2.472 129 Y HA 0.441 5.019 4.550 0.046 0.000 0.288 129 Y C 0.297 176.197 175.900 -0.001 0.000 1.154 129 Y CA 0.698 58.832 58.100 0.058 0.000 1.238 129 Y CB 0.560 39.079 38.460 0.098 0.000 1.287 129 Y HN 0.166 nan 8.280 nan 0.000 0.524 130 I N 1.625 122.052 120.570 -0.238 0.000 2.775 130 I HA 0.216 4.416 4.170 0.051 0.000 0.295 130 I C -1.327 174.799 176.117 0.016 0.000 1.287 130 I CA -0.848 60.206 61.300 -0.409 0.000 1.029 130 I CB 2.133 39.446 38.000 -1.144 0.000 1.282 130 I HN 0.343 nan 8.210 nan 0.000 0.426 131 W N 4.446 125.699 121.300 -0.079 0.000 3.207 131 W HA 0.934 5.625 4.660 0.052 0.000 0.326 131 W C -0.488 175.943 176.519 -0.145 0.000 1.190 131 W CA -0.725 56.649 57.345 0.049 0.000 1.011 131 W CB 1.050 30.595 29.460 0.141 0.000 1.511 131 W HN 0.719 nan 8.180 nan 0.000 0.606 132 G N -0.225 108.386 108.800 -0.315 0.000 2.392 132 G HA2 0.620 4.610 3.960 0.051 0.000 0.260 132 G HA3 0.620 4.610 3.960 0.051 0.000 0.260 132 G C -2.107 172.093 174.900 -1.168 0.000 1.226 132 G CA 0.083 44.561 45.100 -1.036 0.000 0.913 132 G HN 1.420 nan 8.290 nan 0.000 0.483 133 A N -1.567 120.574 122.820 -1.132 0.000 2.597 133 A HA 0.828 5.179 4.320 0.051 0.000 0.292 133 A C -0.766 176.812 177.584 -0.010 0.000 1.057 133 A CA 0.141 51.816 52.037 -0.603 0.000 0.674 133 A CB 1.201 20.248 19.000 0.079 0.000 1.278 133 A HN 1.379 nan 8.150 nan 0.000 0.416 134 T N 0.819 115.511 114.554 0.231 0.000 2.823 134 T HA 0.801 5.182 4.350 0.051 0.000 0.279 134 T C 0.345 175.195 174.700 0.251 0.000 0.998 134 T CA 0.394 62.740 62.100 0.411 0.000 0.994 134 T CB 1.548 70.747 68.868 0.552 0.000 0.960 134 T HN 1.737 nan 8.240 nan 0.000 0.448 135 A N 2.677 125.563 122.820 0.109 0.000 4.015 135 A HA 0.897 5.247 4.320 0.051 0.000 0.233 135 A C -1.331 176.163 177.584 -0.149 0.000 0.909 135 A CA -0.786 51.189 52.037 -0.103 0.000 0.683 135 A CB 0.593 19.239 19.000 -0.590 0.000 1.540 135 A HN 0.736 nan 8.150 nan 0.000 0.809 136 I N 0.577 120.907 120.570 -0.401 0.000 2.377 136 I HA 0.557 4.757 4.170 0.051 0.000 0.293 136 I C 0.333 176.308 176.117 -0.237 0.000 0.987 136 I CA -0.498 60.622 61.300 -0.300 0.000 1.185 136 I CB 1.875 39.626 38.000 -0.414 0.000 1.341 136 I HN 0.665 nan 8.210 nan 0.000 0.455 137 G N 5.466 114.194 108.800 -0.119 0.000 2.544 137 G HA2 0.647 4.638 3.960 0.051 0.000 0.313 137 G HA3 0.647 4.638 3.960 0.051 0.000 0.313 137 G C -0.965 173.967 174.900 0.054 0.000 1.316 137 G CA -0.438 44.583 45.100 -0.131 0.000 0.944 137 G HN 0.453 nan 8.290 nan 0.000 0.489 138 V N 0.526 120.435 119.914 -0.008 0.000 2.656 138 V HA 0.519 4.670 4.120 0.051 0.000 0.307 138 V C -0.045 176.079 176.094 0.050 0.000 1.051 138 V CA -1.620 60.709 62.300 0.049 0.000 0.893 138 V CB 1.922 33.734 31.823 -0.018 0.000 0.999 138 V HN 0.682 nan 8.190 nan 0.000 0.426 139 N N 3.025 121.785 118.700 0.100 0.000 2.406 139 N HA 0.100 4.871 4.740 0.051 0.000 0.269 139 N C 1.446 176.968 175.510 0.021 0.000 1.210 139 N CA 0.866 53.955 53.050 0.065 0.000 0.966 139 N CB 1.504 40.036 38.487 0.076 0.000 1.293 139 N HN 1.033 nan 8.380 nan 0.000 0.491 140 G N 3.571 112.372 108.800 0.000 0.000 2.556 140 G HA2 -0.365 3.626 3.960 0.051 0.000 0.220 140 G HA3 -0.365 3.626 3.960 0.051 0.000 0.220 140 G C 1.101 176.000 174.900 -0.001 0.000 1.156 140 G CA 1.168 46.264 45.100 -0.007 0.000 0.766 140 G HN 0.703 nan 8.290 nan 0.000 0.583 141 D N 0.120 120.520 120.400 -0.001 0.000 2.158 141 D HA 0.008 4.679 4.640 0.051 0.000 0.197 141 D C 2.540 178.842 176.300 0.003 0.000 0.995 141 D CA 1.738 55.738 54.000 -0.000 0.000 0.846 141 D CB -0.170 40.629 40.800 -0.001 0.000 0.941 141 D HN 0.338 nan 8.370 nan 0.000 0.456 142 A N -0.565 122.259 122.820 0.007 0.000 1.909 142 A HA 0.274 4.625 4.320 0.051 0.000 0.209 142 A C 0.880 178.470 177.584 0.010 0.000 1.247 142 A CA 0.065 52.106 52.037 0.006 0.000 0.660 142 A CB 0.246 19.249 19.000 0.004 0.000 0.910 142 A HN 0.092 nan 8.150 nan 0.000 0.465 143 V N 1.567 121.490 119.914 0.015 0.000 2.532 143 V HA 0.275 4.425 4.120 0.051 0.000 0.295 143 V C -0.805 175.298 176.094 0.015 0.000 1.041 143 V CA -0.564 61.750 62.300 0.023 0.000 0.926 143 V CB 1.500 33.342 31.823 0.033 0.000 0.992 143 V HN 0.510 nan 8.190 nan 0.000 0.457 144 D N 5.765 126.176 120.400 0.019 0.000 2.374 144 D HA 0.243 4.913 4.640 0.051 0.000 0.240 144 D C -1.561 174.743 176.300 0.007 0.000 1.229 144 D CA -1.729 52.278 54.000 0.011 0.000 0.895 144 D CB 1.606 42.414 40.800 0.014 0.000 1.046 144 D HN 0.196 nan 8.370 nan 0.000 0.498 145 P HA -0.199 nan 4.420 nan 0.000 0.217 145 P C 0.965 178.255 177.300 -0.017 0.000 1.151 145 P CA 1.292 64.379 63.100 -0.022 0.000 0.849 145 P CB 0.223 31.905 31.700 -0.030 0.000 0.787 146 K N -0.629 119.768 120.400 -0.006 0.000 2.281 146 K HA -0.074 4.277 4.320 0.051 0.000 0.203 146 K C 1.945 178.549 176.600 0.006 0.000 1.046 146 K CA 1.322 57.608 56.287 -0.001 0.000 0.938 146 K CB -0.417 32.085 32.500 0.003 0.000 0.737 146 K HN 0.103 nan 8.250 nan 0.000 0.458 147 S N 0.033 115.743 115.700 0.017 0.000 2.453 147 S HA -0.045 4.455 4.470 0.051 0.000 0.231 147 S C 0.758 175.387 174.600 0.048 0.000 1.005 147 S CA 0.596 58.821 58.200 0.041 0.000 0.949 147 S CB -0.246 62.995 63.200 0.068 0.000 0.774 147 S HN 0.240 nan 8.310 nan 0.000 0.510 148 V N -1.362 118.556 119.914 0.006 0.000 2.713 148 V HA 0.821 4.972 4.120 0.051 0.000 0.307 148 V C 0.463 176.525 176.094 -0.054 0.000 1.052 148 V CA -0.216 62.063 62.300 -0.035 0.000 0.967 148 V CB 1.685 33.446 31.823 -0.103 0.000 1.019 148 V HN 0.057 nan 8.190 nan 0.000 0.459 149 T N 0.856 115.367 114.554 -0.071 0.000 3.339 149 T HA 0.259 4.640 4.350 0.051 0.000 0.280 149 T C 0.105 174.739 174.700 -0.111 0.000 0.857 149 T CA 0.683 62.738 62.100 -0.076 0.000 0.838 149 T CB -0.390 68.462 68.868 -0.027 0.000 1.241 149 T HN 1.616 nan 8.240 nan 0.000 0.713 150 S N -1.171 114.460 115.700 -0.115 0.000 2.547 150 S HA 0.452 4.953 4.470 0.051 0.000 0.270 150 S C 0.023 174.603 174.600 -0.033 0.000 1.150 150 S CA -0.863 57.267 58.200 -0.116 0.000 0.850 150 S CB 0.307 63.507 63.200 -0.001 0.000 1.118 150 S HN 0.290 nan 8.310 nan 0.000 0.461 151 W N 1.085 122.447 121.300 0.103 0.000 2.350 151 W HA -0.031 4.659 4.660 0.050 0.000 0.289 151 W C 2.629 179.382 176.519 0.390 0.000 1.215 151 W CA 1.093 58.566 57.345 0.214 0.000 1.236 151 W CB -0.318 29.278 29.460 0.225 0.000 1.130 151 W HN 0.925 nan 8.180 nan 0.000 0.541 152 A N 0.540 123.594 122.820 0.391 0.000 1.933 152 A HA -0.228 4.123 4.320 0.051 0.000 0.218 152 A C 1.522 179.335 177.584 0.381 0.000 1.175 152 A CA 2.067 54.276 52.037 0.286 0.000 0.628 152 A CB -0.810 18.229 19.000 0.066 0.000 0.814 152 A HN 0.168 nan 8.150 nan 0.000 0.444 153 D N -0.259 120.286 120.400 0.242 0.000 2.221 153 D HA -0.116 4.554 4.640 0.051 0.000 0.204 153 D C 1.454 177.872 176.300 0.196 0.000 0.982 153 D CA 0.704 54.827 54.000 0.205 0.000 0.857 153 D CB -0.246 40.606 40.800 0.087 0.000 0.934 153 D HN 0.294 nan 8.370 nan 0.000 0.475 154 L N -0.624 120.691 121.223 0.153 0.000 2.275 154 L HA -0.066 4.305 4.340 0.051 0.000 0.215 154 L C 1.955 178.835 176.870 0.016 0.000 1.119 154 L CA 0.809 55.596 54.840 -0.090 0.000 0.790 154 L CB -0.715 41.245 42.059 -0.164 0.000 0.919 154 L HN 0.290 nan 8.230 nan 0.000 0.443 155 W N 0.262 121.618 121.300 0.092 0.000 2.678 155 W HA 0.001 4.691 4.660 0.051 0.000 0.256 155 W C 0.734 177.332 176.519 0.132 0.000 1.280 155 W CA -0.164 57.235 57.345 0.090 0.000 1.345 155 W CB 0.011 29.504 29.460 0.054 0.000 1.118 155 W HN 0.068 nan 8.180 nan 0.000 0.629 156 K N 1.231 121.873 120.400 0.403 0.000 2.453 156 K HA -0.060 4.290 4.320 0.051 0.000 0.280 156 K C -1.664 175.015 176.600 0.131 0.000 1.045 156 K CA -0.626 55.809 56.287 0.246 0.000 1.059 156 K CB 0.421 33.053 32.500 0.219 0.000 0.901 156 K HN -0.181 nan 8.250 nan 0.000 0.475 157 P HA -0.213 nan 4.420 nan 0.000 0.226 157 P C 0.866 178.102 177.300 -0.107 0.000 1.146 157 P CA 0.984 64.080 63.100 -0.007 0.000 0.773 157 P CB 0.206 31.906 31.700 -0.001 0.000 0.772 158 E N -0.128 119.925 120.200 -0.245 0.000 2.209 158 E HA -0.211 4.169 4.350 0.051 0.000 0.196 158 E C 0.180 176.481 176.600 -0.498 0.000 0.993 158 E CA 1.373 57.523 56.400 -0.415 0.000 0.819 158 E CB -1.105 28.259 29.700 -0.560 0.000 0.745 158 E HN 0.348 nan 8.360 nan 0.000 0.477 159 Y N 1.176 121.452 120.300 -0.039 0.000 2.883 159 Y HA 0.356 4.937 4.550 0.051 0.000 0.385 159 Y C -0.279 175.569 175.900 -0.086 0.000 1.067 159 Y CA -0.746 57.314 58.100 -0.066 0.000 1.682 159 Y CB -0.148 38.264 38.460 -0.081 0.000 1.606 159 Y HN -0.230 nan 8.280 nan 0.000 0.508 160 K N 0.032 120.432 120.400 0.000 0.000 2.382 160 K HA 0.271 4.621 4.320 0.051 0.000 0.275 160 K C 1.233 177.813 176.600 -0.033 0.000 1.009 160 K CA 0.474 56.749 56.287 -0.021 0.000 0.970 160 K CB 0.395 32.875 32.500 -0.034 0.000 0.934 160 K HN 0.643 nan 8.250 nan 0.000 0.479 161 G N 1.674 110.442 108.800 -0.053 0.000 2.439 161 G HA2 -0.321 3.669 3.960 0.051 0.000 0.305 161 G HA3 -0.321 3.669 3.960 0.051 0.000 0.305 161 G C 0.226 175.080 174.900 -0.077 0.000 0.966 161 G CA 1.010 46.070 45.100 -0.067 0.000 0.890 161 G HN 0.632 nan 8.290 nan 0.000 0.513 162 S N -2.138 113.514 115.700 -0.080 0.000 2.952 162 S HA 0.630 5.130 4.470 0.051 0.000 0.251 162 S C -0.145 174.365 174.600 -0.151 0.000 1.021 162 S CA -0.561 57.584 58.200 -0.093 0.000 1.067 162 S CB 0.805 63.985 63.200 -0.033 0.000 1.002 162 S HN 0.242 nan 8.310 nan 0.000 0.574 163 L N 2.085 123.189 121.223 -0.198 0.000 2.342 163 L HA 0.595 4.965 4.340 0.051 0.000 0.271 163 L C -0.610 176.078 176.870 -0.303 0.000 1.008 163 L CA -0.880 53.803 54.840 -0.262 0.000 0.818 163 L CB 1.852 43.744 42.059 -0.280 0.000 1.296 163 L HN 0.321 nan 8.230 nan 0.000 0.427 164 L N 3.784 124.820 121.223 -0.312 0.000 2.282 164 L HA 0.538 4.909 4.340 0.051 0.000 0.288 164 L C -1.324 175.388 176.870 -0.264 0.000 1.033 164 L CA -0.414 54.256 54.840 -0.283 0.000 0.807 164 L CB 1.413 43.321 42.059 -0.251 0.000 1.209 164 L HN 0.455 nan 8.230 nan 0.000 0.423 165 L N 3.662 124.664 121.223 -0.369 0.000 2.346 165 L HA 0.472 4.843 4.340 0.051 0.000 0.274 165 L C 0.431 177.173 176.870 -0.214 0.000 1.007 165 L CA -0.066 54.562 54.840 -0.353 0.000 0.818 165 L CB 2.064 43.755 42.059 -0.614 0.000 1.284 165 L HN 0.582 nan 8.230 nan 0.000 0.424 166 T N 0.857 115.320 114.554 -0.152 0.000 2.884 166 T HA 0.039 4.420 4.350 0.051 0.000 0.298 166 T C 0.223 174.978 174.700 0.092 0.000 0.998 166 T CA -0.066 61.928 62.100 -0.178 0.000 1.124 166 T CB 0.172 68.791 68.868 -0.416 0.000 0.931 166 T HN 0.456 nan 8.240 nan 0.000 0.531 167 D N 3.248 123.736 120.400 0.148 0.000 2.826 167 D HA 0.049 4.719 4.640 0.051 0.000 0.247 167 D C -0.182 176.226 176.300 0.179 0.000 1.238 167 D CA 0.335 54.522 54.000 0.312 0.000 0.894 167 D CB -0.176 40.777 40.800 0.256 0.000 1.100 167 D HN 0.438 nan 8.370 nan 0.000 0.453 168 D N -0.659 119.767 120.400 0.043 0.000 2.408 168 D HA 0.272 4.943 4.640 0.051 0.000 0.243 168 D C 0.813 176.876 176.300 -0.395 0.000 1.075 168 D CA -0.470 53.485 54.000 -0.075 0.000 0.832 168 D CB 1.971 42.823 40.800 0.086 0.000 1.162 168 D HN 0.083 nan 8.370 nan 0.000 0.515 169 A N 4.759 127.192 122.820 -0.644 0.000 1.873 169 A HA -0.237 4.113 4.320 0.051 0.000 0.218 169 A C 2.031 179.572 177.584 -0.071 0.000 1.193 169 A CA 1.230 52.890 52.037 -0.629 0.000 0.629 169 A CB -0.092 18.747 19.000 -0.268 0.000 0.826 169 A HN 0.523 nan 8.150 nan 0.000 0.447 170 R N -0.120 120.294 120.500 -0.144 0.000 2.091 170 R HA -0.127 4.244 4.340 0.051 0.000 0.238 170 R C 1.997 178.267 176.300 -0.050 0.000 1.136 170 R CA 1.794 57.768 56.100 -0.210 0.000 0.959 170 R CB -0.872 29.176 30.300 -0.420 0.000 0.856 170 R HN 0.794 nan 8.270 nan 0.000 0.437 171 E N 0.015 120.209 120.200 -0.011 0.000 2.047 171 E HA -0.101 4.279 4.350 0.051 0.000 0.191 171 E C 2.078 178.646 176.600 -0.054 0.000 0.987 171 E CA 1.246 57.650 56.400 0.007 0.000 0.799 171 E CB -0.076 29.670 29.700 0.078 0.000 0.752 171 E HN 0.009 nan 8.360 nan 0.000 0.449 172 V N 0.845 120.752 119.914 -0.011 0.000 2.287 172 V HA -0.263 3.887 4.120 0.051 0.000 0.248 172 V C 2.018 178.115 176.094 0.005 0.000 1.053 172 V CA 1.767 64.069 62.300 0.003 0.000 1.027 172 V CB -0.592 31.326 31.823 0.159 0.000 0.646 172 V HN 0.191 nan 8.190 nan 0.000 0.447 173 F N 0.044 120.037 119.950 0.072 0.000 2.234 173 F HA -0.160 4.397 4.527 0.050 0.000 0.299 173 F C 2.620 178.463 175.800 0.071 0.000 1.087 173 F CA 1.928 60.021 58.000 0.156 0.000 1.340 173 F CB -0.250 38.945 39.000 0.325 0.000 1.031 173 F HN 0.134 nan 8.300 nan 0.000 0.500 174 Q N 0.286 120.166 119.800 0.133 0.000 2.079 174 Q HA -0.240 4.131 4.340 0.051 0.000 0.200 174 Q C 2.337 178.216 176.000 -0.201 0.000 0.974 174 Q CA 1.800 57.601 55.803 -0.004 0.000 0.840 174 Q CB -0.211 28.496 28.738 -0.053 0.000 0.898 174 Q HN 0.503 nan 8.270 nan 0.000 0.430 175 M N -0.302 119.039 119.600 -0.432 0.000 2.108 175 M HA -0.207 4.303 4.480 0.051 0.000 0.261 175 M C 1.925 178.056 176.300 -0.282 0.000 1.066 175 M CA 2.010 56.796 55.300 -0.857 0.000 1.107 175 M CB -0.211 31.844 32.600 -0.908 0.000 1.356 175 M HN 0.300 nan 8.290 nan 0.000 0.406 176 A N 0.972 123.760 122.820 -0.053 0.000 1.841 176 A HA -0.115 4.235 4.320 0.051 0.000 0.214 176 A C 1.918 179.455 177.584 -0.079 0.000 1.195 176 A CA 1.380 53.414 52.037 -0.004 0.000 0.611 176 A CB -1.047 17.980 19.000 0.046 0.000 0.835 176 A HN 0.529 nan 8.150 nan 0.000 0.443 177 L N 0.156 121.386 121.223 0.012 0.000 2.021 177 L HA -0.204 4.166 4.340 0.051 0.000 0.215 177 L C 2.596 179.404 176.870 -0.103 0.000 1.074 177 L CA 1.907 56.745 54.840 -0.004 0.000 0.760 177 L CB -1.362 40.775 42.059 0.130 0.000 0.889 177 L HN 0.405 nan 8.230 nan 0.000 0.433 178 R N -0.528 119.936 120.500 -0.059 0.000 2.193 178 R HA -0.187 4.183 4.340 0.051 0.000 0.229 178 R C 2.160 178.439 176.300 -0.035 0.000 1.110 178 R CA 0.936 57.025 56.100 -0.019 0.000 0.988 178 R CB -0.190 30.140 30.300 0.050 0.000 0.871 178 R HN 0.446 nan 8.270 nan 0.000 0.458 179 K N 1.343 121.680 120.400 -0.105 0.000 1.984 179 K HA -0.138 4.212 4.320 0.051 0.000 0.209 179 K C 1.591 178.049 176.600 -0.237 0.000 1.046 179 K CA 1.262 57.443 56.287 -0.177 0.000 0.934 179 K CB -0.053 32.197 32.500 -0.417 0.000 0.717 179 K HN 0.098 nan 8.250 nan 0.000 0.438 180 L N -1.205 119.822 121.223 -0.326 0.000 2.645 180 L HA 0.374 4.745 4.340 0.051 0.000 0.235 180 L C 0.818 177.321 176.870 -0.613 0.000 1.150 180 L CA 0.751 55.337 54.840 -0.424 0.000 0.911 180 L CB -0.066 41.724 42.059 -0.448 0.000 1.077 180 L HN 0.514 nan 8.230 nan 0.000 0.438 181 G N -0.762 107.793 108.800 -0.409 0.000 3.298 181 G HA2 -0.318 3.672 3.960 0.051 0.000 0.260 181 G HA3 -0.318 3.672 3.960 0.051 0.000 0.260 181 G C -0.029 174.706 174.900 -0.274 0.000 1.681 181 G CA -0.080 44.832 45.100 -0.314 0.000 1.094 181 G HN 0.604 nan 8.290 nan 0.000 0.575 182 Y N 2.360 122.679 120.300 0.032 0.000 3.059 182 Y HA 0.359 4.940 4.550 0.051 0.000 0.343 182 Y C 0.962 176.897 175.900 0.058 0.000 1.273 182 Y CA -0.167 57.958 58.100 0.042 0.000 1.572 182 Y CB -0.231 38.249 38.460 0.033 0.000 1.228 182 Y HN 1.410 nan 8.280 nan 0.000 0.610 183 S N -0.785 115.027 115.700 0.186 0.000 2.655 183 S HA 0.698 5.199 4.470 0.051 0.000 0.266 183 S C 0.497 175.187 174.600 0.150 0.000 1.149 183 S CA -0.644 57.641 58.200 0.143 0.000 0.818 183 S CB 1.216 64.455 63.200 0.065 0.000 1.130 183 S HN 1.832 nan 8.310 nan 0.000 0.476 184 G N 2.076 110.957 108.800 0.136 0.000 5.359 184 G HA2 -0.362 3.628 3.960 0.051 0.000 0.333 184 G HA3 -0.362 3.628 3.960 0.051 0.000 0.333 184 G C 0.066 175.018 174.900 0.087 0.000 1.365 184 G CA 1.015 46.178 45.100 0.106 0.000 1.008 184 G HN 1.290 nan 8.290 nan 0.000 0.816 185 N N 1.436 120.201 118.700 0.107 0.000 2.401 185 N HA 0.405 5.176 4.740 0.051 0.000 0.264 185 N C -0.044 175.558 175.510 0.153 0.000 1.238 185 N CA 0.542 53.638 53.050 0.078 0.000 0.889 185 N CB 0.771 39.293 38.487 0.059 0.000 1.196 185 N HN 0.531 nan 8.380 nan 0.000 0.511 186 T N -0.264 114.422 114.554 0.220 0.000 2.946 186 T HA -0.035 4.346 4.350 0.051 0.000 0.312 186 T C 1.232 176.019 174.700 0.144 0.000 1.066 186 T CA 0.770 62.966 62.100 0.160 0.000 1.138 186 T CB 0.983 69.934 68.868 0.138 0.000 1.014 186 T HN 0.193 nan 8.240 nan 0.000 0.544 187 T N 0.393 114.982 114.554 0.059 0.000 3.003 187 T HA 0.100 4.480 4.350 0.051 0.000 0.261 187 T C 0.296 174.969 174.700 -0.046 0.000 1.003 187 T CA -0.334 61.781 62.100 0.024 0.000 0.917 187 T CB 0.048 68.932 68.868 0.027 0.000 1.084 187 T HN 0.587 nan 8.240 nan 0.000 0.522 188 D N 3.006 123.374 120.400 -0.054 0.000 2.374 188 D HA 0.184 4.854 4.640 0.051 0.000 0.240 188 D C -1.078 175.140 176.300 -0.136 0.000 1.229 188 D CA -2.302 51.647 54.000 -0.086 0.000 0.895 188 D CB 1.576 42.328 40.800 -0.080 0.000 1.046 188 D HN 0.140 nan 8.370 nan 0.000 0.498 189 P HA -0.224 nan 4.420 nan 0.000 0.220 189 P C 1.050 178.235 177.300 -0.192 0.000 1.144 189 P CA 1.010 63.977 63.100 -0.222 0.000 0.800 189 P CB 0.416 31.997 31.700 -0.200 0.000 0.772 190 K N 0.438 120.750 120.400 -0.146 0.000 1.991 190 K HA -0.166 4.184 4.320 0.051 0.000 0.212 190 K C 2.187 178.720 176.600 -0.112 0.000 1.049 190 K CA 1.707 57.918 56.287 -0.127 0.000 0.932 190 K CB -0.341 32.077 32.500 -0.137 0.000 0.717 190 K HN 0.260 nan 8.250 nan 0.000 0.441 191 E N 0.613 120.730 120.200 -0.138 0.000 2.153 191 E HA -0.148 4.233 4.350 0.051 0.000 0.194 191 E C 2.013 178.666 176.600 0.087 0.000 0.988 191 E CA 0.906 57.295 56.400 -0.018 0.000 0.811 191 E CB -0.124 29.561 29.700 -0.024 0.000 0.746 191 E HN 0.302 nan 8.360 nan 0.000 0.466 192 I N 0.973 121.495 120.570 -0.080 0.000 2.315 192 I HA -0.238 3.962 4.170 0.051 0.000 0.248 192 I C 2.521 178.626 176.117 -0.020 0.000 1.117 192 I CA 1.028 62.223 61.300 -0.175 0.000 1.404 192 I CB -0.135 37.519 38.000 -0.576 0.000 1.071 192 I HN 0.069 nan 8.210 nan 0.000 0.419 193 E N 1.734 121.889 120.200 -0.074 0.000 2.072 193 E HA -0.190 4.190 4.350 0.051 0.000 0.191 193 E C 2.130 178.847 176.600 0.194 0.000 0.985 193 E CA 1.642 58.050 56.400 0.014 0.000 0.801 193 E CB -0.136 29.544 29.700 -0.033 0.000 0.750 193 E HN 0.397 nan 8.360 nan 0.000 0.452 194 A N 1.092 124.010 122.820 0.163 0.000 1.877 194 A HA -0.051 4.299 4.320 0.051 0.000 0.216 194 A C 2.504 180.212 177.584 0.207 0.000 1.186 194 A CA 2.189 54.338 52.037 0.187 0.000 0.620 194 A CB -1.247 17.900 19.000 0.244 0.000 0.822 194 A HN 0.421 nan 8.150 nan 0.000 0.443 195 A N -1.010 121.972 122.820 0.270 0.000 1.884 195 A HA -0.234 4.116 4.320 0.051 0.000 0.219 195 A C 2.159 179.862 177.584 0.197 0.000 1.197 195 A CA 2.071 54.280 52.037 0.287 0.000 0.637 195 A CB -1.115 18.238 19.000 0.588 0.000 0.827 195 A HN 0.818 nan 8.150 nan 0.000 0.450 196 Y N 1.748 122.201 120.300 0.255 0.000 2.030 196 Y HA -0.304 4.276 4.550 0.050 0.000 0.274 196 Y C 2.334 178.310 175.900 0.126 0.000 1.153 196 Y CA 2.322 60.538 58.100 0.194 0.000 1.115 196 Y CB -0.569 38.146 38.460 0.426 0.000 0.969 196 Y HN 0.400 nan 8.280 nan 0.000 0.488 197 N N 0.732 119.501 118.700 0.114 0.000 2.021 197 N HA -0.239 4.532 4.740 0.051 0.000 0.198 197 N C 1.765 177.252 175.510 -0.039 0.000 1.041 197 N CA 1.935 54.970 53.050 -0.025 0.000 0.862 197 N CB -0.785 37.756 38.487 0.090 0.000 1.048 197 N HN 0.537 nan 8.380 nan 0.000 0.427 198 E N 0.130 120.349 120.200 0.031 0.000 2.171 198 E HA -0.159 4.221 4.350 0.051 0.000 0.197 198 E C 1.733 178.473 176.600 0.233 0.000 0.997 198 E CA 0.639 57.084 56.400 0.074 0.000 0.810 198 E CB -0.074 29.622 29.700 -0.008 0.000 0.738 198 E HN 0.193 nan 8.360 nan 0.000 0.467 199 L N 0.988 122.257 121.223 0.076 0.000 2.217 199 L HA -0.127 4.243 4.340 0.051 0.000 0.211 199 L C 2.044 178.887 176.870 -0.045 0.000 1.107 199 L CA 1.479 56.339 54.840 0.033 0.000 0.783 199 L CB -0.610 41.368 42.059 -0.134 0.000 0.919 199 L HN 0.047 nan 8.230 nan 0.000 0.442 200 K N 0.006 120.324 120.400 -0.137 0.000 2.025 200 K HA -0.143 4.207 4.320 0.051 0.000 0.207 200 K C 1.685 178.271 176.600 -0.024 0.000 1.049 200 K CA 1.011 57.217 56.287 -0.136 0.000 0.933 200 K CB -0.158 32.222 32.500 -0.199 0.000 0.714 200 K HN 0.235 nan 8.250 nan 0.000 0.438 201 K N 0.748 121.184 120.400 0.061 0.000 2.585 201 K HA -0.095 4.255 4.320 0.051 0.000 0.194 201 K C 1.514 178.231 176.600 0.195 0.000 1.037 201 K CA 0.568 56.945 56.287 0.149 0.000 0.964 201 K CB 0.027 32.646 32.500 0.198 0.000 0.787 201 K HN 0.110 nan 8.250 nan 0.000 0.488 202 L N -1.437 119.801 121.223 0.026 0.000 2.806 202 L HA 0.132 4.503 4.340 0.051 0.000 0.242 202 L C 1.567 178.282 176.870 -0.257 0.000 1.068 202 L CA 0.334 54.980 54.840 -0.324 0.000 0.923 202 L CB 0.084 41.647 42.059 -0.825 0.000 1.364 202 L HN -0.080 nan 8.230 nan 0.000 0.511 203 M N 1.471 120.979 119.600 -0.153 0.000 2.192 203 M HA -0.124 4.386 4.480 0.051 0.000 0.256 203 M C -0.584 175.659 176.300 -0.095 0.000 1.076 203 M CA 1.811 57.047 55.300 -0.108 0.000 1.075 203 M CB -2.153 30.423 32.600 -0.039 0.000 1.368 203 M HN 0.228 nan 8.290 nan 0.000 0.406 204 P HA -0.108 nan 4.420 nan 0.000 0.225 204 P C 0.763 178.015 177.300 -0.080 0.000 1.148 204 P CA 1.121 64.185 63.100 -0.060 0.000 0.779 204 P CB -0.489 31.188 31.700 -0.037 0.000 0.780 205 N N -0.512 118.115 118.700 -0.122 0.000 2.424 205 N HA 0.028 4.798 4.740 0.051 0.000 0.178 205 N C 0.053 175.461 175.510 -0.170 0.000 1.060 205 N CA -0.062 52.911 53.050 -0.128 0.000 0.901 205 N CB 0.222 38.623 38.487 -0.143 0.000 0.979 205 N HN -0.029 nan 8.380 nan 0.000 0.451 206 V N 2.074 121.862 119.914 -0.211 0.000 2.425 206 V HA 0.011 4.162 4.120 0.051 0.000 0.276 206 V C 1.154 177.130 176.094 -0.195 0.000 1.017 206 V CA -0.036 62.099 62.300 -0.275 0.000 1.062 206 V CB 0.587 32.191 31.823 -0.364 0.000 0.997 206 V HN 0.207 nan 8.190 nan 0.000 0.476 207 A N 4.638 127.337 122.820 -0.203 0.000 1.850 207 A HA 0.614 4.964 4.320 0.051 0.000 0.212 207 A C 1.125 178.634 177.584 -0.124 0.000 1.208 207 A CA 1.145 53.097 52.037 -0.142 0.000 0.609 207 A CB 0.015 18.925 19.000 -0.151 0.000 0.860 207 A HN 1.175 nan 8.150 nan 0.000 0.448 208 A N -2.202 120.508 122.820 -0.184 0.000 2.594 208 A HA 0.686 5.036 4.320 0.051 0.000 0.291 208 A C -1.424 176.037 177.584 -0.204 0.000 1.105 208 A CA -0.554 51.421 52.037 -0.104 0.000 0.694 208 A CB 0.592 19.564 19.000 -0.047 0.000 1.291 208 A HN 0.229 nan 8.150 nan 0.000 0.410 209 F N 1.365 121.294 119.950 -0.035 0.000 2.450 209 F HA 0.672 5.229 4.527 0.050 0.000 0.332 209 F C 0.453 176.244 175.800 -0.016 0.000 1.093 209 F CA -0.206 57.784 58.000 -0.016 0.000 1.003 209 F CB 2.106 41.120 39.000 0.023 0.000 1.151 209 F HN 0.559 nan 8.300 nan 0.000 0.474 210 N N 0.569 119.340 118.700 0.118 0.000 2.493 210 N HA 0.216 4.987 4.740 0.051 0.000 0.279 210 N C -1.375 174.114 175.510 -0.034 0.000 1.082 210 N CA -0.173 52.909 53.050 0.054 0.000 0.963 210 N CB 1.956 40.458 38.487 0.024 0.000 1.627 210 N HN 0.425 nan 8.380 nan 0.000 0.499 211 S N 1.853 117.594 115.700 0.068 0.000 3.021 211 S HA 0.106 4.607 4.470 0.051 0.000 0.252 211 S C 0.328 175.120 174.600 0.320 0.000 0.996 211 S CA -0.396 57.903 58.200 0.165 0.000 1.084 211 S CB 0.429 63.793 63.200 0.273 0.000 1.021 211 S HN 0.669 nan 8.310 nan 0.000 0.566 212 D N 2.308 122.841 120.400 0.222 0.000 2.652 212 D HA 0.146 4.816 4.640 0.051 0.000 0.261 212 D C 0.229 176.671 176.300 0.237 0.000 1.024 212 D CA 0.634 54.747 54.000 0.189 0.000 0.958 212 D CB 0.369 41.242 40.800 0.122 0.000 1.113 212 D HN 0.297 nan 8.370 nan 0.000 0.471 213 N N -0.823 118.005 118.700 0.212 0.000 2.875 213 N HA 0.222 4.993 4.740 0.051 0.000 0.253 213 N C -2.595 173.010 175.510 0.158 0.000 1.296 213 N CA -1.143 52.043 53.050 0.226 0.000 0.816 213 N CB 1.742 40.328 38.487 0.165 0.000 1.504 213 N HN -0.215 nan 8.380 nan 0.000 0.582 214 P HA -0.053 nan 4.420 nan 0.000 0.219 214 P C 0.942 178.296 177.300 0.090 0.000 1.146 214 P CA 1.311 64.432 63.100 0.035 0.000 0.808 214 P CB 0.372 32.001 31.700 -0.119 0.000 0.779 215 A N -0.710 122.134 122.820 0.040 0.000 1.898 215 A HA -0.214 4.136 4.320 0.051 0.000 0.216 215 A C 2.272 179.925 177.584 0.115 0.000 1.181 215 A CA 1.356 53.371 52.037 -0.036 0.000 0.620 215 A CB -1.469 17.509 19.000 -0.037 0.000 0.819 215 A HN 0.125 nan 8.150 nan 0.000 0.442 216 N N 0.229 118.998 118.700 0.114 0.000 2.055 216 N HA -0.192 4.578 4.740 0.051 0.000 0.200 216 N C -0.750 174.834 175.510 0.124 0.000 1.037 216 N CA 2.473 55.586 53.050 0.105 0.000 0.881 216 N CB -1.154 37.386 38.487 0.088 0.000 1.075 216 N HN 0.210 nan 8.380 nan 0.000 0.470 217 P HA -0.133 nan 4.420 nan 0.000 0.217 217 P C 0.842 178.167 177.300 0.041 0.000 1.151 217 P CA 1.297 64.428 63.100 0.051 0.000 0.849 217 P CB -0.162 31.536 31.700 -0.003 0.000 0.787 218 Y N -1.480 118.800 120.300 -0.033 0.000 2.145 218 Y HA -0.144 4.437 4.550 0.052 0.000 0.286 218 Y C 2.548 178.432 175.900 -0.027 0.000 1.145 218 Y CA 1.212 59.290 58.100 -0.037 0.000 1.148 218 Y CB -1.288 37.146 38.460 -0.043 0.000 0.981 218 Y HN -0.106 nan 8.280 nan 0.000 0.507 219 M N -0.208 119.488 119.600 0.160 0.000 2.065 219 M HA -0.258 4.253 4.480 0.051 0.000 0.259 219 M C 1.712 178.041 176.300 0.048 0.000 1.069 219 M CA 1.815 57.161 55.300 0.077 0.000 1.110 219 M CB -0.571 32.061 32.600 0.054 0.000 1.328 219 M HN 0.261 nan 8.290 nan 0.000 0.405 220 E N 0.043 120.267 120.200 0.042 0.000 2.515 220 E HA -0.031 4.349 4.350 0.051 0.000 0.201 220 E C 0.992 177.593 176.600 0.002 0.000 1.071 220 E CA 0.381 56.792 56.400 0.018 0.000 0.880 220 E CB -0.332 29.377 29.700 0.016 0.000 0.828 220 E HN 0.754 nan 8.360 nan 0.000 0.540 221 G N 1.851 110.652 108.800 0.001 0.000 2.225 221 G HA2 -0.346 3.645 3.960 0.051 0.000 0.267 221 G HA3 -0.346 3.645 3.960 0.051 0.000 0.267 221 G C 0.519 175.390 174.900 -0.048 0.000 1.024 221 G CA 0.814 45.901 45.100 -0.020 0.000 0.784 221 G HN 0.408 nan 8.290 nan 0.000 0.507 222 E N -1.319 118.840 120.200 -0.067 0.000 2.122 222 E HA 0.247 4.628 4.350 0.051 0.000 0.190 222 E C 1.308 177.822 176.600 -0.142 0.000 0.977 222 E CA 1.201 57.550 56.400 -0.086 0.000 0.820 222 E CB 0.313 29.969 29.700 -0.073 0.000 0.770 222 E HN 0.999 nan 8.360 nan 0.000 0.462 223 V N -1.510 118.265 119.914 -0.232 0.000 2.925 223 V HA 0.351 4.501 4.120 0.051 0.000 0.311 223 V C -0.499 175.370 176.094 -0.375 0.000 1.104 223 V CA -0.905 61.196 62.300 -0.331 0.000 0.954 223 V CB 1.987 33.517 31.823 -0.489 0.000 1.022 223 V HN -0.078 nan 8.190 nan 0.000 0.427 224 N N 2.395 120.940 118.700 -0.257 0.000 2.254 224 N HA 0.506 5.276 4.740 0.051 0.000 0.190 224 N C -0.006 175.438 175.510 -0.110 0.000 1.107 224 N CA 0.586 53.553 53.050 -0.139 0.000 0.869 224 N CB 0.655 39.113 38.487 -0.048 0.000 0.983 224 N HN 0.827 nan 8.380 nan 0.000 0.487 225 L N -5.118 115.958 121.223 -0.246 0.000 2.892 225 L HA 0.884 5.254 4.340 0.051 0.000 0.269 225 L C -0.540 176.211 176.870 -0.199 0.000 1.058 225 L CA -0.938 53.836 54.840 -0.109 0.000 0.923 225 L CB 1.290 43.281 42.059 -0.113 0.000 1.518 225 L HN 0.011 nan 8.230 nan 0.000 0.402 226 G N 0.359 109.120 108.800 -0.064 0.000 2.339 226 G HA2 0.219 4.209 3.960 0.051 0.000 0.275 226 G HA3 0.219 4.209 3.960 0.051 0.000 0.275 226 G C -1.326 173.606 174.900 0.052 0.000 1.323 226 G CA -0.543 44.511 45.100 -0.077 0.000 0.927 226 G HN 0.950 nan 8.290 nan 0.000 0.486 227 M N 0.393 120.032 119.600 0.065 0.000 2.249 227 M HA 0.816 5.327 4.480 0.051 0.000 0.351 227 M C -0.008 176.306 176.300 0.022 0.000 1.180 227 M CA -0.259 55.115 55.300 0.123 0.000 1.127 227 M CB 1.681 34.378 32.600 0.163 0.000 1.546 227 M HN 0.575 nan 8.290 nan 0.000 0.461 228 I N 1.283 121.838 120.570 -0.024 0.000 2.894 228 I HA 0.452 4.653 4.170 0.051 0.000 0.302 228 I C -1.588 174.542 176.117 0.021 0.000 1.188 228 I CA -0.659 60.577 61.300 -0.107 0.000 1.014 228 I CB 2.267 40.123 38.000 -0.240 0.000 1.242 228 I HN 0.755 nan 8.210 nan 0.000 0.430 229 W N 4.824 126.165 121.300 0.070 0.000 2.272 229 W HA 0.203 4.894 4.660 0.052 0.000 0.318 229 W C 1.378 177.869 176.519 -0.047 0.000 1.255 229 W CA -0.650 56.800 57.345 0.176 0.000 1.200 229 W CB 0.441 30.145 29.460 0.408 0.000 1.170 229 W HN 0.644 nan 8.180 nan 0.000 0.549 230 N N 0.440 119.182 118.700 0.070 0.000 2.149 230 N HA -0.164 4.606 4.740 0.051 0.000 0.188 230 N C 1.760 177.031 175.510 -0.399 0.000 1.019 230 N CA 1.538 54.455 53.050 -0.222 0.000 0.857 230 N CB -0.487 37.827 38.487 -0.288 0.000 0.997 230 N HN 0.500 nan 8.380 nan 0.000 0.426 231 G N 0.324 108.577 108.800 -0.911 0.000 2.408 231 G HA2 -0.195 3.795 3.960 0.051 0.000 0.217 231 G HA3 -0.195 3.795 3.960 0.051 0.000 0.217 231 G C 1.583 176.257 174.900 -0.377 0.000 1.150 231 G CA 0.807 45.159 45.100 -1.246 0.000 0.776 231 G HN 0.374 nan 8.290 nan 0.000 0.542 232 S N 1.294 116.926 115.700 -0.114 0.000 2.356 232 S HA -0.015 4.486 4.470 0.051 0.000 0.223 232 S C 2.783 177.370 174.600 -0.020 0.000 1.032 232 S CA 1.167 59.405 58.200 0.063 0.000 1.005 232 S CB -0.437 62.867 63.200 0.174 0.000 0.867 232 S HN 0.560 nan 8.310 nan 0.000 0.449 233 A N 0.959 123.730 122.820 -0.082 0.000 1.972 233 A HA -0.049 4.302 4.320 0.051 0.000 0.219 233 A C 1.871 179.422 177.584 -0.055 0.000 1.169 233 A CA 1.282 53.240 52.037 -0.132 0.000 0.635 233 A CB -0.779 18.108 19.000 -0.187 0.000 0.810 233 A HN 0.491 nan 8.150 nan 0.000 0.446 234 F N 0.670 120.509 119.950 -0.185 0.000 2.075 234 F HA -0.136 4.418 4.527 0.045 0.000 0.297 234 F C 2.161 177.898 175.800 -0.105 0.000 1.113 234 F CA 2.083 59.992 58.000 -0.152 0.000 1.218 234 F CB -0.429 38.456 39.000 -0.191 0.000 0.984 234 F HN 0.002 nan 8.300 nan 0.000 0.472 235 V N 0.641 120.535 119.914 -0.035 0.000 2.720 235 V HA -0.262 3.889 4.120 0.051 0.000 0.256 235 V C 2.586 178.601 176.094 -0.133 0.000 1.082 235 V CA 1.532 63.760 62.300 -0.121 0.000 1.101 235 V CB -1.463 30.391 31.823 0.050 0.000 0.693 235 V HN 0.534 nan 8.190 nan 0.000 0.479 236 A N -0.043 122.714 122.820 -0.104 0.000 1.898 236 A HA -0.130 4.220 4.320 0.051 0.000 0.214 236 A C 2.360 179.872 177.584 -0.119 0.000 1.183 236 A CA 1.299 53.281 52.037 -0.091 0.000 0.622 236 A CB -0.387 18.559 19.000 -0.090 0.000 0.824 236 A HN 0.448 nan 8.150 nan 0.000 0.444 237 R N -1.073 119.333 120.500 -0.156 0.000 2.092 237 R HA -0.113 4.257 4.340 0.051 0.000 0.231 237 R C 2.379 178.562 176.300 -0.194 0.000 1.119 237 R CA 1.579 57.586 56.100 -0.155 0.000 0.970 237 R CB -0.190 30.021 30.300 -0.148 0.000 0.864 237 R HN 0.546 nan 8.270 nan 0.000 0.440 238 Q N -0.222 119.398 119.800 -0.300 0.000 2.172 238 Q HA 0.005 4.375 4.340 0.051 0.000 0.200 238 Q C 1.865 177.759 176.000 -0.177 0.000 0.964 238 Q CA 1.605 57.222 55.803 -0.309 0.000 0.855 238 Q CB 0.001 28.441 28.738 -0.497 0.000 0.918 238 Q HN 0.368 nan 8.270 nan 0.000 0.444 239 A N -1.325 121.410 122.820 -0.142 0.000 1.873 239 A HA 0.174 4.525 4.320 0.051 0.000 0.215 239 A C 1.706 179.251 177.584 -0.064 0.000 1.186 239 A CA 1.697 53.685 52.037 -0.082 0.000 0.616 239 A CB -0.424 18.541 19.000 -0.058 0.000 0.823 239 A HN 0.511 nan 8.150 nan 0.000 0.442 240 G N -3.585 105.174 108.800 -0.068 0.000 3.254 240 G HA2 -0.000 3.990 3.960 0.051 0.000 0.219 240 G HA3 -0.000 3.990 3.960 0.051 0.000 0.219 240 G C 0.204 175.079 174.900 -0.042 0.000 0.964 240 G CA 0.269 45.339 45.100 -0.050 0.000 0.823 240 G HN 0.439 nan 8.290 nan 0.000 0.579 241 T N 3.900 118.428 114.554 -0.043 0.000 2.723 241 T HA 0.488 4.868 4.350 0.051 0.000 0.297 241 T C -2.635 172.038 174.700 -0.044 0.000 0.925 241 T CA -0.802 61.281 62.100 -0.029 0.000 1.030 241 T CB 1.704 70.565 68.868 -0.011 0.000 0.905 241 T HN -0.021 nan 8.240 nan 0.000 0.502 242 P HA 0.248 nan 4.420 nan 0.000 0.266 242 P C -0.522 176.753 177.300 -0.041 0.000 1.419 242 P CA -0.038 63.039 63.100 -0.039 0.000 1.112 242 P CB -0.147 31.539 31.700 -0.024 0.000 1.438 243 I N 2.733 123.259 120.570 -0.073 0.000 2.420 243 I HA 0.292 4.493 4.170 0.051 0.000 0.282 243 I C -0.666 175.378 176.117 -0.123 0.000 1.019 243 I CA -0.847 60.390 61.300 -0.106 0.000 1.130 243 I CB 0.914 38.801 38.000 -0.188 0.000 1.262 243 I HN 0.005 nan 8.210 nan 0.000 0.454 244 D N 5.777 126.115 120.400 -0.102 0.000 2.304 244 D HA 0.306 4.976 4.640 0.051 0.000 0.247 244 D C -0.598 175.596 176.300 -0.178 0.000 1.089 244 D CA 0.141 54.071 54.000 -0.117 0.000 0.910 244 D CB 2.220 42.970 40.800 -0.084 0.000 1.199 244 D HN 0.164 nan 8.370 nan 0.000 0.426 245 V N 2.796 122.574 119.914 -0.227 0.000 2.350 245 V HA 0.240 4.390 4.120 0.051 0.000 0.285 245 V C -0.069 175.779 176.094 -0.410 0.000 1.014 245 V CA -0.856 61.228 62.300 -0.360 0.000 0.831 245 V CB 1.475 33.020 31.823 -0.464 0.000 1.000 245 V HN 0.392 nan 8.190 nan 0.000 0.433 246 V N 2.283 121.980 119.914 -0.362 0.000 2.439 246 V HA 0.605 4.755 4.120 0.051 0.000 0.282 246 V C -0.682 175.197 176.094 -0.358 0.000 1.039 246 V CA -0.761 61.370 62.300 -0.281 0.000 0.913 246 V CB 1.117 32.831 31.823 -0.182 0.000 0.983 246 V HN 0.813 nan 8.190 nan 0.000 0.460 247 W N 6.245 127.455 121.300 -0.150 0.000 2.345 247 W HA 0.482 5.172 4.660 0.049 0.000 0.308 247 W C -1.842 174.535 176.519 -0.238 0.000 1.273 247 W CA -1.928 55.318 57.345 -0.166 0.000 1.243 247 W CB 0.955 30.375 29.460 -0.067 0.000 1.260 247 W HN 0.514 nan 8.180 nan 0.000 0.509 248 P HA -0.031 nan 4.420 nan 0.000 0.271 248 P C 0.629 177.857 177.300 -0.121 0.000 1.216 248 P CA 0.039 62.918 63.100 -0.369 0.000 0.776 248 P CB 1.481 32.534 31.700 -1.079 0.000 0.881 249 K N 2.695 123.038 120.400 -0.095 0.000 2.020 249 K HA -0.223 4.128 4.320 0.051 0.000 0.212 249 K C 1.375 177.996 176.600 0.036 0.000 1.050 249 K CA 2.073 58.354 56.287 -0.011 0.000 0.929 249 K CB -0.170 32.324 32.500 -0.009 0.000 0.714 249 K HN 0.365 nan 8.250 nan 0.000 0.443 250 E N -0.621 119.620 120.200 0.068 0.000 2.401 250 E HA -0.027 4.354 4.350 0.051 0.000 0.199 250 E C 0.961 177.677 176.600 0.194 0.000 1.023 250 E CA 0.750 57.240 56.400 0.150 0.000 0.859 250 E CB 0.237 30.086 29.700 0.248 0.000 0.780 250 E HN 0.603 nan 8.360 nan 0.000 0.523 251 G N -1.068 107.844 108.800 0.186 0.000 2.251 251 G HA2 0.353 4.343 3.960 0.051 0.000 0.058 251 G HA3 0.353 4.343 3.960 0.051 0.000 0.058 251 G C -0.393 174.621 174.900 0.190 0.000 0.922 251 G CA -0.304 44.911 45.100 0.192 0.000 1.133 251 G HN 0.686 nan 8.290 nan 0.000 0.410 252 G N -0.145 108.783 108.800 0.214 0.000 2.362 252 G HA2 0.457 4.447 3.960 0.051 0.000 0.189 252 G HA3 0.457 4.447 3.960 0.051 0.000 0.189 252 G C -0.258 174.375 174.900 -0.445 0.000 1.374 252 G CA -0.201 44.964 45.100 0.108 0.000 1.140 252 G HN 1.235 nan 8.290 nan 0.000 0.611 253 I N 2.157 122.665 120.570 -0.103 0.000 2.978 253 I HA 0.005 4.205 4.170 0.051 0.000 0.293 253 I C 0.035 175.932 176.117 -0.367 0.000 1.218 253 I CA 0.642 61.860 61.300 -0.137 0.000 1.393 253 I CB -0.219 37.857 38.000 0.127 0.000 1.394 253 I HN 0.228 nan 8.210 nan 0.000 0.541 254 F N 7.098 126.951 119.950 -0.160 0.000 2.436 254 F HA 0.535 5.092 4.527 0.050 0.000 0.340 254 F C 0.190 175.895 175.800 -0.158 0.000 1.113 254 F CA -0.752 56.917 58.000 -0.551 0.000 1.022 254 F CB 0.972 39.097 39.000 -1.459 0.000 1.128 254 F HN 0.459 nan 8.300 nan 0.000 0.466 255 W N 3.472 124.940 121.300 0.279 0.000 3.029 255 W HA 0.784 5.473 4.660 0.048 0.000 0.339 255 W C -1.884 174.946 176.519 0.519 0.000 1.198 255 W CA -1.316 56.273 57.345 0.407 0.000 1.148 255 W CB 2.000 31.604 29.460 0.239 0.000 1.451 255 W HN 0.527 nan 8.180 nan 0.000 0.564 256 M N 2.588 122.654 119.600 0.777 0.000 2.271 256 M HA 0.249 4.759 4.480 0.051 0.000 0.285 256 M C -1.987 174.505 176.300 0.321 0.000 1.059 256 M CA -0.195 55.452 55.300 0.578 0.000 0.940 256 M CB 2.137 34.984 32.600 0.412 0.000 1.636 256 M HN 0.323 nan 8.290 nan 0.000 0.460 257 D N 2.436 123.004 120.400 0.279 0.000 2.193 257 D HA 0.596 5.267 4.640 0.051 0.000 0.249 257 D C -1.069 175.409 176.300 0.297 0.000 1.034 257 D CA 0.028 54.155 54.000 0.212 0.000 0.902 257 D CB 1.955 42.859 40.800 0.174 0.000 1.182 257 D HN 0.538 nan 8.370 nan 0.000 0.436 258 S N 0.770 116.651 115.700 0.301 0.000 2.557 258 S HA 0.454 4.955 4.470 0.051 0.000 0.291 258 S C -0.180 174.592 174.600 0.286 0.000 1.116 258 S CA -0.766 57.613 58.200 0.298 0.000 0.992 258 S CB 1.041 64.390 63.200 0.248 0.000 1.028 258 S HN 0.222 nan 8.310 nan 0.000 0.484 259 L N 2.476 123.842 121.223 0.239 0.000 2.426 259 L HA 0.683 5.054 4.340 0.051 0.000 0.271 259 L C 0.439 177.417 176.870 0.180 0.000 1.169 259 L CA 0.121 55.060 54.840 0.167 0.000 0.836 259 L CB 0.382 42.471 42.059 0.051 0.000 1.112 259 L HN 0.826 nan 8.230 nan 0.000 0.465 260 A N 3.670 126.598 122.820 0.179 0.000 2.609 260 A HA 0.811 5.161 4.320 0.051 0.000 0.291 260 A C -1.167 176.512 177.584 0.157 0.000 1.096 260 A CA -0.529 51.615 52.037 0.179 0.000 0.684 260 A CB 1.276 20.401 19.000 0.208 0.000 1.282 260 A HN 0.555 nan 8.150 nan 0.000 0.412 261 I N 1.522 122.179 120.570 0.146 0.000 2.411 261 I HA 0.310 4.510 4.170 0.051 0.000 0.284 261 I C -2.519 173.673 176.117 0.125 0.000 1.012 261 I CA -2.107 59.269 61.300 0.125 0.000 1.119 261 I CB 2.099 40.158 38.000 0.099 0.000 1.261 261 I HN 0.295 nan 8.210 nan 0.000 0.448 262 P HA -0.082 nan 4.420 nan 0.000 0.261 262 P C 0.826 178.169 177.300 0.071 0.000 1.173 262 P CA 0.329 63.468 63.100 0.065 0.000 0.760 262 P CB 0.868 32.571 31.700 0.005 0.000 0.783 263 A N 4.199 127.060 122.820 0.069 0.000 2.001 263 A HA -0.269 4.082 4.320 0.051 0.000 0.224 263 A C 0.762 178.386 177.584 0.067 0.000 1.203 263 A CA 2.080 54.162 52.037 0.074 0.000 0.667 263 A CB -1.035 17.998 19.000 0.056 0.000 0.823 263 A HN 0.716 nan 8.150 nan 0.000 0.473 264 N N -1.464 117.270 118.700 0.056 0.000 2.733 264 N HA 0.522 5.293 4.740 0.051 0.000 0.271 264 N C -0.635 174.964 175.510 0.149 0.000 1.720 264 N CA 0.281 53.382 53.050 0.086 0.000 0.803 264 N CB 1.306 39.837 38.487 0.075 0.000 1.208 264 N HN 0.489 nan 8.380 nan 0.000 0.498 265 A N 0.597 123.508 122.820 0.151 0.000 2.304 265 A HA 0.326 4.676 4.320 0.051 0.000 0.271 265 A C 0.963 178.656 177.584 0.181 0.000 1.091 265 A CA -0.170 51.996 52.037 0.215 0.000 0.812 265 A CB 0.566 19.669 19.000 0.171 0.000 1.056 265 A HN 0.324 nan 8.150 nan 0.000 0.489 266 K N 0.168 120.677 120.400 0.182 0.000 2.374 266 K HA 0.098 4.448 4.320 0.051 0.000 0.196 266 K C -0.032 176.628 176.600 0.100 0.000 1.023 266 K CA 0.371 56.726 56.287 0.113 0.000 1.103 266 K CB 0.199 32.737 32.500 0.064 0.000 0.848 266 K HN 0.731 nan 8.250 nan 0.000 0.528 267 N N 1.254 120.023 118.700 0.116 0.000 2.700 267 N HA 0.044 4.815 4.740 0.051 0.000 0.242 267 N C 0.525 176.089 175.510 0.090 0.000 1.541 267 N CA 0.068 53.176 53.050 0.095 0.000 0.764 267 N CB 0.618 39.163 38.487 0.098 0.000 1.319 267 N HN -0.096 nan 8.380 nan 0.000 0.518 268 K N 0.652 121.100 120.400 0.081 0.000 2.032 268 K HA -0.153 4.198 4.320 0.051 0.000 0.209 268 K C 1.545 178.181 176.600 0.060 0.000 1.048 268 K CA 1.417 57.746 56.287 0.071 0.000 0.927 268 K CB 0.169 32.706 32.500 0.063 0.000 0.712 268 K HN 0.383 nan 8.250 nan 0.000 0.441 269 E N -0.868 119.366 120.200 0.057 0.000 2.077 269 E HA -0.142 4.238 4.350 0.051 0.000 0.193 269 E C 1.908 178.551 176.600 0.072 0.000 0.989 269 E CA 1.152 57.586 56.400 0.055 0.000 0.800 269 E CB -0.150 29.578 29.700 0.045 0.000 0.746 269 E HN 0.546 nan 8.360 nan 0.000 0.452 270 G N 0.708 109.557 108.800 0.082 0.000 2.418 270 G HA2 -0.248 3.742 3.960 0.051 0.000 0.217 270 G HA3 -0.248 3.742 3.960 0.051 0.000 0.217 270 G C 1.631 176.598 174.900 0.113 0.000 1.158 270 G CA 0.872 46.045 45.100 0.122 0.000 0.771 270 G HN 0.380 nan 8.290 nan 0.000 0.545 271 A N 0.727 123.578 122.820 0.051 0.000 1.933 271 A HA 0.044 4.394 4.320 0.051 0.000 0.218 271 A C 2.336 179.911 177.584 -0.016 0.000 1.175 271 A CA 1.226 53.250 52.037 -0.021 0.000 0.628 271 A CB -0.371 18.635 19.000 0.010 0.000 0.814 271 A HN 0.285 nan 8.150 nan 0.000 0.444 272 L N -0.118 121.128 121.223 0.038 0.000 2.079 272 L HA -0.185 4.186 4.340 0.051 0.000 0.210 272 L C 2.306 179.225 176.870 0.083 0.000 1.081 272 L CA 2.076 56.947 54.840 0.053 0.000 0.752 272 L CB -1.203 40.891 42.059 0.058 0.000 0.896 272 L HN 0.482 nan 8.230 nan 0.000 0.433 273 K N -0.886 119.596 120.400 0.137 0.000 2.025 273 K HA -0.187 4.163 4.320 0.051 0.000 0.207 273 K C 1.958 178.716 176.600 0.264 0.000 1.049 273 K CA 0.767 57.216 56.287 0.270 0.000 0.933 273 K CB -0.281 32.459 32.500 0.400 0.000 0.714 273 K HN 0.068 nan 8.250 nan 0.000 0.438 274 L N 1.848 123.013 121.223 -0.098 0.000 2.046 274 L HA -0.123 4.248 4.340 0.051 0.000 0.208 274 L C 1.925 178.676 176.870 -0.198 0.000 1.077 274 L CA 1.507 55.996 54.840 -0.584 0.000 0.747 274 L CB -0.364 41.168 42.059 -0.878 0.000 0.896 274 L HN 0.154 nan 8.230 nan 0.000 0.432 275 I N -0.594 119.902 120.570 -0.122 0.000 2.208 275 I HA -0.344 3.857 4.170 0.051 0.000 0.245 275 I C 2.359 178.508 176.117 0.053 0.000 1.097 275 I CA 1.772 63.047 61.300 -0.041 0.000 1.363 275 I CB -0.514 37.487 38.000 0.002 0.000 1.051 275 I HN 0.455 nan 8.210 nan 0.000 0.413 276 N N 0.420 119.179 118.700 0.098 0.000 2.244 276 N HA -0.191 4.579 4.740 0.051 0.000 0.183 276 N C 2.006 177.606 175.510 0.149 0.000 1.016 276 N CA 0.811 53.938 53.050 0.128 0.000 0.866 276 N CB 0.090 38.664 38.487 0.146 0.000 0.980 276 N HN 0.229 nan 8.380 nan 0.000 0.430 277 F N 1.304 121.290 119.950 0.060 0.000 2.113 277 F HA -0.086 4.455 4.527 0.023 0.000 0.297 277 F C 1.801 177.631 175.800 0.050 0.000 1.103 277 F CA 0.803 58.856 58.000 0.090 0.000 1.248 277 F CB -0.193 38.898 39.000 0.152 0.000 0.999 277 F HN -0.029 nan 8.300 nan 0.000 0.475 278 L N 0.441 121.714 121.223 0.082 0.000 2.362 278 L HA -0.114 4.256 4.340 0.051 0.000 0.219 278 L C 2.113 178.983 176.870 0.001 0.000 1.134 278 L CA 1.246 56.120 54.840 0.056 0.000 0.807 278 L CB -1.350 40.825 42.059 0.192 0.000 0.927 278 L HN 0.309 nan 8.230 nan 0.000 0.447 279 L N -0.961 120.260 121.223 -0.003 0.000 2.313 279 L HA -0.042 4.329 4.340 0.051 0.000 0.214 279 L C 0.988 177.825 176.870 -0.055 0.000 1.119 279 L CA 0.102 54.939 54.840 -0.004 0.000 0.809 279 L CB -0.096 41.983 42.059 0.033 0.000 0.933 279 L HN 0.143 nan 8.230 nan 0.000 0.449 280 R N 0.660 121.084 120.500 -0.127 0.000 2.449 280 R HA 0.020 4.390 4.340 0.051 0.000 0.296 280 R C -1.553 174.666 176.300 -0.136 0.000 1.047 280 R CA -1.368 54.651 56.100 -0.134 0.000 1.018 280 R CB 0.131 30.316 30.300 -0.191 0.000 0.962 280 R HN -0.102 nan 8.270 nan 0.000 0.428 281 P HA -0.262 nan 4.420 nan 0.000 0.217 281 P C 0.609 177.869 177.300 -0.067 0.000 1.151 281 P CA 1.501 64.564 63.100 -0.061 0.000 0.849 281 P CB 0.101 31.776 31.700 -0.040 0.000 0.787 282 D N -1.370 118.984 120.400 -0.076 0.000 2.312 282 D HA -0.068 4.602 4.640 0.051 0.000 0.211 282 D C 1.563 177.815 176.300 -0.080 0.000 0.964 282 D CA 0.900 54.864 54.000 -0.061 0.000 0.877 282 D CB -0.504 40.267 40.800 -0.048 0.000 0.924 282 D HN 0.105 nan 8.370 nan 0.000 0.515 283 V N 1.072 120.894 119.914 -0.155 0.000 2.685 283 V HA 0.033 4.183 4.120 0.051 0.000 0.244 283 V C 2.762 178.797 176.094 -0.099 0.000 1.054 283 V CA 1.137 63.320 62.300 -0.194 0.000 1.076 283 V CB 0.061 31.557 31.823 -0.546 0.000 0.725 283 V HN 0.293 nan 8.190 nan 0.000 0.467 284 A N 0.323 123.087 122.820 -0.093 0.000 1.897 284 A HA -0.197 4.154 4.320 0.051 0.000 0.215 284 A C 2.294 179.853 177.584 -0.040 0.000 1.181 284 A CA 2.045 54.049 52.037 -0.054 0.000 0.620 284 A CB -0.369 18.603 19.000 -0.047 0.000 0.821 284 A HN 0.484 nan 8.150 nan 0.000 0.443 285 K N -0.394 119.985 120.400 -0.035 0.000 2.025 285 K HA -0.205 4.145 4.320 0.051 0.000 0.207 285 K C 2.292 178.888 176.600 -0.006 0.000 1.049 285 K CA 1.491 57.765 56.287 -0.021 0.000 0.933 285 K CB -0.311 32.176 32.500 -0.022 0.000 0.714 285 K HN 0.562 nan 8.250 nan 0.000 0.438 286 Q N 0.726 120.525 119.800 -0.002 0.000 2.096 286 Q HA -0.202 4.169 4.340 0.051 0.000 0.208 286 Q C 2.030 178.052 176.000 0.037 0.000 0.993 286 Q CA 2.327 58.142 55.803 0.021 0.000 0.862 286 Q CB -0.216 28.537 28.738 0.024 0.000 0.915 286 Q HN 0.327 nan 8.270 nan 0.000 0.416 287 V N 0.342 120.274 119.914 0.030 0.000 2.346 287 V HA -0.078 4.073 4.120 0.051 0.000 0.244 287 V C 2.204 178.310 176.094 0.020 0.000 1.037 287 V CA 1.841 64.165 62.300 0.040 0.000 1.029 287 V CB -0.670 31.174 31.823 0.034 0.000 0.663 287 V HN 0.490 nan 8.190 nan 0.000 0.454 288 A N -0.605 122.203 122.820 -0.020 0.000 2.139 288 A HA -0.265 4.085 4.320 0.051 0.000 0.221 288 A C 1.988 179.542 177.584 -0.050 0.000 1.159 288 A CA 2.226 54.230 52.037 -0.054 0.000 0.662 288 A CB -0.490 18.483 19.000 -0.046 0.000 0.796 288 A HN 0.779 nan 8.150 nan 0.000 0.463 289 E N -1.993 118.219 120.200 0.020 0.000 2.307 289 E HA -0.012 4.368 4.350 0.051 0.000 0.195 289 E C 1.827 178.552 176.600 0.208 0.000 0.975 289 E CA 0.740 57.193 56.400 0.088 0.000 0.878 289 E CB 0.056 29.807 29.700 0.085 0.000 0.845 289 E HN 0.533 nan 8.360 nan 0.000 0.488 290 T N 2.121 116.764 114.554 0.149 0.000 2.668 290 T HA -0.082 4.298 4.350 0.051 0.000 0.262 290 T C 2.020 176.864 174.700 0.240 0.000 1.045 290 T CA 1.197 63.399 62.100 0.171 0.000 1.152 290 T CB -0.119 68.821 68.868 0.120 0.000 0.864 290 T HN 0.288 nan 8.240 nan 0.000 0.419 291 I N -0.983 119.699 120.570 0.187 0.000 3.578 291 I HA 0.336 4.536 4.170 0.051 0.000 0.295 291 I C 1.805 177.963 176.117 0.068 0.000 1.280 291 I CA 0.817 62.245 61.300 0.212 0.000 1.347 291 I CB -0.519 37.653 38.000 0.286 0.000 1.051 291 I HN 0.456 nan 8.210 nan 0.000 0.460 292 G N 1.142 109.839 108.800 -0.172 0.000 2.609 292 G HA2 -0.367 3.623 3.960 0.051 0.000 0.235 292 G HA3 -0.367 3.623 3.960 0.051 0.000 0.235 292 G C 0.168 174.667 174.900 -0.669 0.000 1.177 292 G CA 0.472 45.053 45.100 -0.864 0.000 0.707 292 G HN 0.504 nan 8.290 nan 0.000 0.513 293 Y N 2.958 123.048 120.300 -0.349 0.000 2.895 293 Y HA 0.339 4.917 4.550 0.048 0.000 0.334 293 Y C -1.540 174.013 175.900 -0.579 0.000 1.261 293 Y CA -0.541 57.294 58.100 -0.442 0.000 1.560 293 Y CB 0.036 38.332 38.460 -0.274 0.000 1.253 293 Y HN 0.135 nan 8.280 nan 0.000 0.582 294 P HA 0.030 nan 4.420 nan 0.000 0.268 294 P C -0.455 176.520 177.300 -0.541 0.000 1.204 294 P CA -0.138 62.436 63.100 -0.878 0.000 0.768 294 P CB 0.511 31.150 31.700 -1.768 0.000 0.842 295 T N 1.530 116.002 114.554 -0.137 0.000 2.913 295 T HA 0.344 4.724 4.350 0.051 0.000 0.287 295 T C -2.041 172.796 174.700 0.229 0.000 1.008 295 T CA -1.740 60.351 62.100 -0.015 0.000 1.067 295 T CB 0.939 69.801 68.868 -0.010 0.000 0.996 295 T HN 0.182 nan 8.240 nan 0.000 0.513 296 P HA 0.122 nan 4.420 nan 0.000 0.245 296 P C 0.234 177.588 177.300 0.090 0.000 1.199 296 P CA -0.047 63.199 63.100 0.242 0.000 0.807 296 P CB 0.149 31.958 31.700 0.181 0.000 1.002 297 N N 1.416 120.150 118.700 0.056 0.000 2.406 297 N HA -0.019 4.752 4.740 0.051 0.000 0.265 297 N C 0.967 176.488 175.510 0.018 0.000 1.203 297 N CA -0.027 53.026 53.050 0.005 0.000 0.945 297 N CB 0.315 38.798 38.487 -0.008 0.000 1.165 297 N HN -0.146 nan 8.380 nan 0.000 0.485 298 L N 5.481 126.706 121.223 0.003 0.000 2.131 298 L HA -0.044 4.326 4.340 0.051 0.000 0.210 298 L C 2.131 178.995 176.870 -0.009 0.000 1.092 298 L CA 1.867 56.710 54.840 0.005 0.000 0.759 298 L CB -0.875 41.177 42.059 -0.011 0.000 0.903 298 L HN 0.668 nan 8.230 nan 0.000 0.435 299 A N -0.322 122.489 122.820 -0.016 0.000 1.859 299 A HA -0.215 4.136 4.320 0.051 0.000 0.217 299 A C 2.458 180.028 177.584 -0.022 0.000 1.198 299 A CA 2.312 54.337 52.037 -0.019 0.000 0.629 299 A CB -1.303 17.685 19.000 -0.019 0.000 0.830 299 A HN 0.553 nan 8.150 nan 0.000 0.446 300 A N -1.005 121.802 122.820 -0.022 0.000 1.930 300 A HA -0.109 4.241 4.320 0.051 0.000 0.217 300 A C 2.205 179.769 177.584 -0.033 0.000 1.175 300 A CA 1.554 53.575 52.037 -0.026 0.000 0.627 300 A CB -0.501 18.483 19.000 -0.026 0.000 0.815 300 A HN 0.536 nan 8.150 nan 0.000 0.443 301 R N -0.039 120.445 120.500 -0.025 0.000 2.154 301 R HA -0.193 4.177 4.340 0.051 0.000 0.248 301 R C 1.893 178.135 176.300 -0.097 0.000 1.155 301 R CA 1.973 58.036 56.100 -0.060 0.000 0.979 301 R CB -0.194 30.094 30.300 -0.020 0.000 0.869 301 R HN 0.542 nan 8.270 nan 0.000 0.452 302 K N -0.517 119.845 120.400 -0.063 0.000 2.217 302 K HA -0.070 4.280 4.320 0.051 0.000 0.202 302 K C 1.270 177.836 176.600 -0.056 0.000 1.051 302 K CA 0.657 56.908 56.287 -0.060 0.000 0.952 302 K CB 0.173 32.649 32.500 -0.041 0.000 0.736 302 K HN 0.080 nan 8.250 nan 0.000 0.453 303 L N 0.814 122.008 121.223 -0.048 0.000 2.591 303 L HA 0.082 4.452 4.340 0.051 0.000 0.228 303 L C 0.064 176.907 176.870 -0.045 0.000 1.133 303 L CA 0.257 55.074 54.840 -0.039 0.000 0.880 303 L CB -0.549 41.492 42.059 -0.029 0.000 1.033 303 L HN 0.084 nan 8.230 nan 0.000 0.450 304 L N 1.063 122.245 121.223 -0.068 0.000 2.559 304 L HA -0.017 4.353 4.340 0.051 0.000 0.274 304 L C 1.027 177.860 176.870 -0.062 0.000 1.205 304 L CA 0.109 54.902 54.840 -0.078 0.000 0.907 304 L CB -0.054 41.915 42.059 -0.151 0.000 1.153 304 L HN 0.388 nan 8.230 nan 0.000 0.490 305 S N 5.298 120.980 115.700 -0.030 0.000 2.563 305 S HA 0.045 4.546 4.470 0.051 0.000 0.294 305 S C -1.613 172.975 174.600 -0.021 0.000 1.279 305 S CA -0.885 57.308 58.200 -0.011 0.000 1.069 305 S CB 0.022 63.233 63.200 0.019 0.000 0.828 305 S HN 0.558 nan 8.310 nan 0.000 0.497 306 P HA -0.228 nan 4.420 nan 0.000 0.214 306 P C 1.544 178.841 177.300 -0.006 0.000 1.172 306 P CA 1.622 64.708 63.100 -0.023 0.000 0.925 306 P CB 0.029 31.721 31.700 -0.013 0.000 0.793 307 E N -0.667 119.546 120.200 0.021 0.000 2.086 307 E HA -0.205 4.175 4.350 0.051 0.000 0.200 307 E C 1.783 178.429 176.600 0.077 0.000 1.012 307 E CA 1.673 58.103 56.400 0.050 0.000 0.812 307 E CB -0.378 29.360 29.700 0.063 0.000 0.743 307 E HN -0.036 nan 8.360 nan 0.000 0.453 308 V N 0.662 120.623 119.914 0.079 0.000 2.427 308 V HA -0.210 3.940 4.120 0.051 0.000 0.248 308 V C 2.328 178.422 176.094 -0.001 0.000 1.051 308 V CA 1.632 63.972 62.300 0.066 0.000 1.048 308 V CB -0.682 31.166 31.823 0.042 0.000 0.666 308 V HN 0.392 nan 8.190 nan 0.000 0.456 309 A N 1.472 124.235 122.820 -0.095 0.000 1.898 309 A HA -0.225 4.126 4.320 0.051 0.000 0.216 309 A C 2.156 179.639 177.584 -0.167 0.000 1.181 309 A CA 1.829 53.702 52.037 -0.273 0.000 0.620 309 A CB -0.741 18.114 19.000 -0.241 0.000 0.819 309 A HN 0.713 nan 8.150 nan 0.000 0.442 310 N N -0.194 118.475 118.700 -0.052 0.000 2.467 310 N HA -0.101 4.669 4.740 0.051 0.000 0.184 310 N C -0.428 175.115 175.510 0.054 0.000 1.106 310 N CA 0.569 53.617 53.050 -0.003 0.000 0.892 310 N CB -0.225 38.262 38.487 -0.001 0.000 0.969 310 N HN 0.257 nan 8.380 nan 0.000 0.454 311 D N 2.234 122.686 120.400 0.087 0.000 2.368 311 D HA 0.011 4.682 4.640 0.051 0.000 0.268 311 D C 0.984 177.376 176.300 0.153 0.000 1.298 311 D CA 0.116 54.187 54.000 0.119 0.000 0.938 311 D CB 0.882 41.756 40.800 0.123 0.000 1.101 311 D HN 0.061 nan 8.370 nan 0.000 0.509 312 K N 1.850 122.336 120.400 0.143 0.000 2.152 312 K HA -0.174 4.177 4.320 0.051 0.000 0.206 312 K C 1.708 178.489 176.600 0.301 0.000 1.048 312 K CA 1.664 58.064 56.287 0.189 0.000 0.933 312 K CB 0.046 32.647 32.500 0.169 0.000 0.721 312 K HN 0.629 nan 8.250 nan 0.000 0.447 313 T N -1.228 113.462 114.554 0.227 0.000 2.904 313 T HA -0.043 4.337 4.350 0.051 0.000 0.267 313 T C 1.978 176.762 174.700 0.139 0.000 1.059 313 T CA 0.664 62.886 62.100 0.203 0.000 1.137 313 T CB -0.139 68.699 68.868 -0.050 0.000 0.879 313 T HN 0.118 nan 8.240 nan 0.000 0.467 314 L N -1.403 119.809 121.223 -0.018 0.000 2.127 314 L HA 0.214 4.584 4.340 0.051 0.000 0.203 314 L C 0.618 177.169 176.870 -0.532 0.000 1.080 314 L CA 0.701 55.346 54.840 -0.325 0.000 0.768 314 L CB -0.146 41.664 42.059 -0.414 0.000 0.924 314 L HN 0.236 nan 8.230 nan 0.000 0.444 315 Y N 0.827 121.107 120.300 -0.033 0.000 2.902 315 Y HA 0.266 4.845 4.550 0.048 0.000 0.353 315 Y C -1.984 173.941 175.900 0.041 0.000 1.116 315 Y CA -3.342 54.763 58.100 0.009 0.000 1.222 315 Y CB -0.327 38.133 38.460 0.001 0.000 1.302 315 Y HN -0.017 nan 8.280 nan 0.000 0.590 316 P HA -0.030 nan 4.420 nan 0.000 0.256 316 P C 0.295 177.506 177.300 -0.148 0.000 1.173 316 P CA 0.765 63.778 63.100 -0.144 0.000 0.768 316 P CB 0.211 31.590 31.700 -0.535 0.000 0.758 317 D N 2.919 123.252 120.400 -0.112 0.000 2.563 317 D HA 0.083 4.753 4.640 0.051 0.000 0.229 317 D C 1.695 177.919 176.300 -0.128 0.000 1.159 317 D CA 0.458 54.411 54.000 -0.078 0.000 0.869 317 D CB 0.301 41.065 40.800 -0.059 0.000 1.203 317 D HN 0.467 nan 8.370 nan 0.000 0.478 318 A N -0.082 122.689 122.820 -0.081 0.000 1.997 318 A HA -0.211 4.140 4.320 0.051 0.000 0.221 318 A C 2.079 179.605 177.584 -0.097 0.000 1.172 318 A CA 2.459 54.443 52.037 -0.088 0.000 0.645 318 A CB -0.501 18.469 19.000 -0.050 0.000 0.813 318 A HN 0.890 nan 8.150 nan 0.000 0.454 319 E N 0.123 120.271 120.200 -0.087 0.000 2.031 319 E HA -0.227 4.154 4.350 0.051 0.000 0.193 319 E C 2.122 178.663 176.600 -0.099 0.000 0.994 319 E CA 2.347 58.704 56.400 -0.071 0.000 0.800 319 E CB -0.633 29.034 29.700 -0.055 0.000 0.752 319 E HN 0.670 nan 8.360 nan 0.000 0.447 320 T N 0.660 115.105 114.554 -0.182 0.000 2.759 320 T HA -0.184 4.196 4.350 0.051 0.000 0.269 320 T C 2.241 176.855 174.700 -0.143 0.000 1.042 320 T CA 1.895 63.843 62.100 -0.254 0.000 1.140 320 T CB -0.962 67.514 68.868 -0.653 0.000 0.864 320 T HN 0.475 nan 8.240 nan 0.000 0.455 321 I N -0.388 120.012 120.570 -0.283 0.000 2.830 321 I HA 0.067 4.267 4.170 0.051 0.000 0.263 321 I C 2.463 178.524 176.117 -0.093 0.000 1.230 321 I CA 1.280 62.309 61.300 -0.452 0.000 1.480 321 I CB -0.582 37.017 38.000 -0.669 0.000 1.095 321 I HN 0.228 nan 8.210 nan 0.000 0.455 322 K N 2.438 122.818 120.400 -0.033 0.000 2.007 322 K HA -0.209 4.141 4.320 0.051 0.000 0.206 322 K C 1.697 178.345 176.600 0.079 0.000 1.047 322 K CA 1.816 58.120 56.287 0.029 0.000 0.937 322 K CB -0.491 32.012 32.500 0.005 0.000 0.718 322 K HN 0.458 nan 8.250 nan 0.000 0.438 323 N N 0.321 119.064 118.700 0.072 0.000 2.571 323 N HA -0.035 4.736 4.740 0.051 0.000 0.189 323 N C 0.506 176.104 175.510 0.145 0.000 1.154 323 N CA -0.057 53.047 53.050 0.091 0.000 0.907 323 N CB 0.093 38.618 38.487 0.063 0.000 0.977 323 N HN 0.302 nan 8.380 nan 0.000 0.449 324 G N 0.206 109.151 108.800 0.241 0.000 2.543 324 G HA2 0.249 4.239 3.960 0.051 0.000 0.290 324 G HA3 0.249 4.239 3.960 0.051 0.000 0.290 324 G C -0.940 174.125 174.900 0.276 0.000 1.310 324 G CA -0.296 45.017 45.100 0.356 0.000 1.025 324 G HN 0.325 nan 8.290 nan 0.000 0.502 325 E N -0.823 119.504 120.200 0.212 0.000 2.307 325 E HA 0.230 4.611 4.350 0.051 0.000 0.280 325 E C -1.591 175.113 176.600 0.174 0.000 0.900 325 E CA -0.768 55.757 56.400 0.209 0.000 0.790 325 E CB 1.281 31.080 29.700 0.165 0.000 1.261 325 E HN 0.439 nan 8.360 nan 0.000 0.405 326 W N 2.751 124.223 121.300 0.288 0.000 2.218 326 W HA 0.218 4.908 4.660 0.049 0.000 0.326 326 W C 0.462 177.113 176.519 0.220 0.000 1.276 326 W CA -0.244 57.270 57.345 0.282 0.000 1.210 326 W CB 0.669 30.252 29.460 0.205 0.000 1.143 326 W HN 0.347 nan 8.180 nan 0.000 0.563 327 Q N 3.176 123.254 119.800 0.464 0.000 2.296 327 Q HA 0.148 4.519 4.340 0.051 0.000 0.263 327 Q C -0.016 176.178 176.000 0.323 0.000 1.026 327 Q CA 0.099 56.078 55.803 0.294 0.000 0.912 327 Q CB 0.492 29.408 28.738 0.296 0.000 1.198 327 Q HN 0.483 nan 8.270 nan 0.000 0.407 328 N N 1.529 120.328 118.700 0.165 0.000 2.471 328 N HA 0.136 4.907 4.740 0.051 0.000 0.288 328 N C -1.105 174.442 175.510 0.062 0.000 1.220 328 N CA -0.683 52.464 53.050 0.161 0.000 0.893 328 N CB 1.353 39.933 38.487 0.156 0.000 1.256 328 N HN 0.531 nan 8.380 nan 0.000 0.534 329 D N 0.007 120.465 120.400 0.097 0.000 2.424 329 D HA 0.047 4.717 4.640 0.051 0.000 0.244 329 D C 0.808 177.106 176.300 -0.003 0.000 1.134 329 D CA -0.246 53.777 54.000 0.039 0.000 0.881 329 D CB 0.808 41.643 40.800 0.059 0.000 1.191 329 D HN 0.239 nan 8.370 nan 0.000 0.445 330 V N 1.565 121.448 119.914 -0.050 0.000 3.376 330 V HA 0.487 4.638 4.120 0.051 0.000 0.313 330 V C 1.340 177.434 176.094 0.001 0.000 1.393 330 V CA 0.180 62.479 62.300 -0.002 0.000 1.125 330 V CB -0.746 31.099 31.823 0.037 0.000 1.037 330 V HN 0.869 nan 8.190 nan 0.000 0.440 331 G N 1.423 110.205 108.800 -0.031 0.000 2.574 331 G HA2 -0.199 3.791 3.960 0.051 0.000 0.282 331 G HA3 -0.199 3.791 3.960 0.051 0.000 0.282 331 G C 1.163 176.036 174.900 -0.044 0.000 1.257 331 G CA 0.760 45.836 45.100 -0.039 0.000 0.956 331 G HN 1.519 nan 8.290 nan 0.000 0.560 332 A N -0.678 122.122 122.820 -0.033 0.000 2.084 332 A HA 0.231 4.582 4.320 0.051 0.000 0.221 332 A C 2.880 180.451 177.584 -0.021 0.000 1.161 332 A CA 3.094 55.112 52.037 -0.030 0.000 0.653 332 A CB -0.844 18.142 19.000 -0.024 0.000 0.802 332 A HN 2.302 nan 8.150 nan 0.000 0.457 333 A N 0.289 123.104 122.820 -0.010 0.000 2.168 333 A HA 0.049 4.400 4.320 0.051 0.000 0.215 333 A C 2.320 179.935 177.584 0.053 0.000 1.152 333 A CA 1.607 53.638 52.037 -0.009 0.000 0.716 333 A CB -0.802 18.195 19.000 -0.005 0.000 0.794 333 A HN 0.885 nan 8.150 nan 0.000 0.465 334 S N 0.332 116.069 115.700 0.063 0.000 2.359 334 S HA -0.207 4.294 4.470 0.051 0.000 0.224 334 S C 2.005 176.656 174.600 0.085 0.000 1.035 334 S CA 1.662 59.917 58.200 0.092 0.000 1.018 334 S CB -0.925 62.245 63.200 -0.050 0.000 0.876 334 S HN 0.493 nan 8.310 nan 0.000 0.448 335 S N 2.743 118.462 115.700 0.032 0.000 2.381 335 S HA -0.138 4.363 4.470 0.051 0.000 0.230 335 S C 1.810 176.445 174.600 0.057 0.000 1.052 335 S CA 1.845 60.071 58.200 0.044 0.000 1.068 335 S CB -0.821 62.396 63.200 0.027 0.000 0.918 335 S HN 0.571 nan 8.310 nan 0.000 0.448 336 I N -0.045 120.521 120.570 -0.007 0.000 2.091 336 I HA -0.273 3.927 4.170 0.051 0.000 0.239 336 I C 2.214 178.270 176.117 -0.102 0.000 1.061 336 I CA 1.755 63.002 61.300 -0.089 0.000 1.317 336 I CB -0.684 37.130 38.000 -0.310 0.000 1.031 336 I HN 0.215 nan 8.210 nan 0.000 0.401 337 Y N 1.375 121.528 120.300 -0.244 0.000 2.040 337 Y HA -0.318 4.262 4.550 0.051 0.000 0.275 337 Y C 2.698 178.511 175.900 -0.146 0.000 1.171 337 Y CA 2.011 59.854 58.100 -0.428 0.000 1.123 337 Y CB -0.610 37.629 38.460 -0.368 0.000 0.963 337 Y HN 0.202 nan 8.280 nan 0.000 0.493 338 E N -0.406 119.896 120.200 0.170 0.000 2.012 338 E HA -0.272 4.109 4.350 0.051 0.000 0.197 338 E C 2.231 178.977 176.600 0.243 0.000 1.007 338 E CA 1.285 57.810 56.400 0.208 0.000 0.816 338 E CB -0.337 29.460 29.700 0.162 0.000 0.762 338 E HN 0.449 nan 8.360 nan 0.000 0.451 339 E N 0.339 120.647 120.200 0.181 0.000 2.086 339 E HA -0.229 4.152 4.350 0.051 0.000 0.205 339 E C 2.011 178.653 176.600 0.070 0.000 1.027 339 E CA 1.516 57.987 56.400 0.119 0.000 0.830 339 E CB -0.215 29.559 29.700 0.123 0.000 0.751 339 E HN 0.323 nan 8.360 nan 0.000 0.456 340 Y N -1.071 119.226 120.300 -0.004 0.000 2.421 340 Y HA -0.187 4.393 4.550 0.050 0.000 0.292 340 Y C 2.019 178.111 175.900 0.319 0.000 1.136 340 Y CA 1.059 59.142 58.100 -0.029 0.000 1.255 340 Y CB -0.537 37.827 38.460 -0.160 0.000 0.991 340 Y HN 0.261 nan 8.280 nan 0.000 0.552 341 Y N 0.485 121.044 120.300 0.431 0.000 2.243 341 Y HA -0.168 4.413 4.550 0.051 0.000 0.293 341 Y C 2.304 178.332 175.900 0.214 0.000 1.124 341 Y CA 1.320 59.698 58.100 0.464 0.000 1.159 341 Y CB -0.351 38.368 38.460 0.432 0.000 1.008 341 Y HN -0.026 nan 8.280 nan 0.000 0.527 342 Q N 0.831 120.686 119.800 0.092 0.000 2.061 342 Q HA -0.168 4.203 4.340 0.051 0.000 0.204 342 Q C 2.132 178.064 176.000 -0.113 0.000 0.984 342 Q CA 1.852 57.610 55.803 -0.074 0.000 0.846 342 Q CB -0.244 28.504 28.738 0.017 0.000 0.902 342 Q HN 0.202 nan 8.270 nan 0.000 0.421 343 K N 0.113 120.484 120.400 -0.049 0.000 2.020 343 K HA -0.152 4.199 4.320 0.051 0.000 0.212 343 K C 1.927 178.567 176.600 0.068 0.000 1.050 343 K CA 1.184 57.452 56.287 -0.032 0.000 0.929 343 K CB -0.935 31.474 32.500 -0.152 0.000 0.714 343 K HN 0.253 nan 8.250 nan 0.000 0.443 344 L N 1.216 122.570 121.223 0.218 0.000 2.013 344 L HA -0.230 4.140 4.340 0.051 0.000 0.212 344 L C 2.030 178.857 176.870 -0.070 0.000 1.073 344 L CA 1.940 56.872 54.840 0.153 0.000 0.753 344 L CB -0.329 41.866 42.059 0.226 0.000 0.890 344 L HN 0.097 nan 8.230 nan 0.000 0.432 345 K N -0.833 119.401 120.400 -0.278 0.000 2.057 345 K HA -0.163 4.187 4.320 0.051 0.000 0.207 345 K C 2.073 178.544 176.600 -0.215 0.000 1.049 345 K CA 1.367 57.400 56.287 -0.423 0.000 0.931 345 K CB -0.334 31.751 32.500 -0.692 0.000 0.714 345 K HN 0.540 nan 8.250 nan 0.000 0.440 346 A N 0.752 123.482 122.820 -0.150 0.000 1.902 346 A HA -0.098 4.252 4.320 0.051 0.000 0.217 346 A C 2.255 179.811 177.584 -0.047 0.000 1.181 346 A CA 1.980 53.965 52.037 -0.087 0.000 0.623 346 A CB -1.238 17.721 19.000 -0.068 0.000 0.818 346 A HN 0.500 nan 8.150 nan 0.000 0.443 347 G N -0.020 108.767 108.800 -0.022 0.000 2.639 347 G HA2 -0.208 3.782 3.960 0.051 0.000 0.216 347 G HA3 -0.208 3.782 3.960 0.051 0.000 0.216 347 G C 1.190 176.083 174.900 -0.011 0.000 1.267 347 G CA 0.702 45.800 45.100 -0.003 0.000 0.801 347 G HN 0.512 nan 8.290 nan 0.000 0.592 348 R N 0.000 120.494 120.500 -0.011 0.000 2.786 348 R HA 0.000 4.370 4.340 0.051 0.000 0.208 348 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 348 R CB 0.000 30.317 30.300 0.028 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535