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 1ibs_1_B DATA FIRST_RESID 6 DATA SEQUENCE DKNLKIFSLN SNPELAKEIA DIVGVQLGKC SVTRFSDGEV QINIEESIRG DATA SEQUENCE CDCYIIQSTS DPVNEHIMEL LIMVDALKRA SAKTINIVIP YYGYARQDRK DATA SEQUENCE XXSREPITAK LFANLLETAG ATRVIALDLH APQIQGFFDI PIDHLMGVPI DATA SEQUENCE LGEYFEGKNL EDIVIVSPDH GGVTRARKLA DRLKAPIAII DKRXXXXXXX DATA SEQUENCE XXMNIVGNIE GKTAILIDDI IDTAGTITLA ANALVENGAK EVYACCTHPV DATA SEQUENCE LSGPAVERIN NSTIKELVVT NSIKLPEEKK IERFKQLSVG PLLAEAIIRV DATA SEQUENCE HEQQSVSYLF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.321 176.300 0.036 0.000 2.045 6 D CA 0.000 54.058 54.000 0.096 0.000 0.868 6 D CB 0.000 40.899 40.800 0.165 0.000 0.688 7 K N -0.901 119.519 120.400 0.033 0.000 2.404 7 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 7 K C -0.108 176.502 176.600 0.015 0.000 1.023 7 K CA 0.131 56.423 56.287 0.009 0.000 1.094 7 K CB -0.219 32.288 32.500 0.012 0.000 0.841 7 K HN 0.298 nan 8.250 nan 0.000 0.523 8 N N 0.738 119.467 118.700 0.047 0.000 2.322 8 N HA 0.037 4.777 4.740 -0.000 0.000 0.194 8 N C -0.316 175.220 175.510 0.043 0.000 1.126 8 N CA 0.129 53.221 53.050 0.071 0.000 0.845 8 N CB 0.402 38.966 38.487 0.129 0.000 0.976 8 N HN 0.116 nan 8.380 nan 0.000 0.475 9 L N 1.106 122.291 121.223 -0.063 0.000 2.328 9 L HA 0.262 4.602 4.340 -0.000 0.000 0.280 9 L C -0.551 176.280 176.870 -0.065 0.000 1.111 9 L CA -0.426 54.315 54.840 -0.164 0.000 0.909 9 L CB 0.152 41.987 42.059 -0.375 0.000 1.277 9 L HN -0.151 nan 8.230 nan 0.000 0.433 10 K N 4.068 124.483 120.400 0.026 0.000 2.156 10 K HA 0.619 4.938 4.320 -0.000 0.000 0.271 10 K C -0.840 175.742 176.600 -0.030 0.000 0.995 10 K CA -0.057 56.194 56.287 -0.061 0.000 0.890 10 K CB 1.723 34.218 32.500 -0.009 0.000 1.073 10 K HN 0.396 nan 8.250 nan 0.000 0.454 11 I N 3.673 124.110 120.570 -0.222 0.000 2.509 11 I HA 0.448 4.617 4.170 -0.000 0.000 0.293 11 I C -0.891 175.025 176.117 -0.335 0.000 1.020 11 I CA -0.881 60.365 61.300 -0.090 0.000 1.088 11 I CB 1.208 39.175 38.000 -0.054 0.000 1.267 11 I HN 0.386 nan 8.210 nan 0.000 0.430 12 F N 2.571 122.554 119.950 0.056 0.000 2.577 12 F HA 0.536 5.063 4.527 -0.000 0.000 0.318 12 F C 0.252 176.074 175.800 0.036 0.000 1.065 12 F CA -0.741 57.281 58.000 0.036 0.000 0.929 12 F CB 2.181 41.200 39.000 0.032 0.000 1.237 12 F HN 0.252 nan 8.300 nan 0.000 0.468 13 S N 2.377 118.212 115.700 0.225 0.000 2.532 13 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 13 S C -0.592 174.082 174.600 0.123 0.000 1.105 13 S CA -0.477 57.802 58.200 0.132 0.000 1.018 13 S CB 0.657 63.900 63.200 0.073 0.000 1.021 13 S HN 0.612 nan 8.310 nan 0.000 0.483 14 L N 3.194 124.468 121.223 0.086 0.000 2.926 14 L HA 0.540 4.880 4.340 -0.000 0.000 0.183 14 L C 1.331 178.232 176.870 0.052 0.000 1.766 14 L CA -0.858 54.025 54.840 0.071 0.000 2.062 14 L CB 0.126 42.224 42.059 0.065 0.000 2.755 14 L HN 0.574 nan 8.230 nan 0.000 0.584 15 N N -0.602 118.138 118.700 0.067 0.000 2.373 15 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 15 N C 1.698 177.201 175.510 -0.011 0.000 1.082 15 N CA 0.880 53.978 53.050 0.079 0.000 0.885 15 N CB 0.090 38.678 38.487 0.168 0.000 0.977 15 N HN 0.530 nan 8.380 nan 0.000 0.462 16 S N 0.884 116.412 115.700 -0.287 0.000 2.365 16 S HA -0.122 4.347 4.470 -0.000 0.000 0.221 16 S C 0.951 175.449 174.600 -0.169 0.000 1.037 16 S CA 1.029 58.914 58.200 -0.524 0.000 1.060 16 S CB -0.211 62.598 63.200 -0.651 0.000 0.974 16 S HN 0.199 nan 8.310 nan 0.000 0.427 17 N N 1.425 120.073 118.700 -0.087 0.000 2.726 17 N HA 0.362 5.102 4.740 -0.000 0.000 0.253 17 N C -2.337 173.172 175.510 -0.001 0.000 1.530 17 N CA -2.088 50.946 53.050 -0.026 0.000 0.772 17 N CB 1.445 39.927 38.487 -0.009 0.000 1.220 17 N HN 0.115 nan 8.380 nan 0.000 0.508 18 P HA -0.110 nan 4.420 nan 0.000 0.217 18 P C 0.537 177.845 177.300 0.013 0.000 1.150 18 P CA 1.200 64.308 63.100 0.014 0.000 0.832 18 P CB 0.720 32.431 31.700 0.018 0.000 0.787 19 E N 0.117 120.325 120.200 0.012 0.000 2.077 19 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 19 E C 2.050 178.658 176.600 0.012 0.000 0.989 19 E CA 0.722 57.128 56.400 0.011 0.000 0.800 19 E CB -1.353 28.355 29.700 0.013 0.000 0.746 19 E HN 0.157 nan 8.360 nan 0.000 0.452 20 L N 0.440 121.673 121.223 0.017 0.000 2.056 20 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 20 L C 2.033 178.915 176.870 0.019 0.000 1.078 20 L CA 2.026 56.879 54.840 0.021 0.000 0.749 20 L CB -0.874 41.204 42.059 0.032 0.000 0.901 20 L HN 0.104 nan 8.230 nan 0.000 0.433 21 A N -0.516 122.317 122.820 0.021 0.000 1.877 21 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 21 A C 2.466 180.053 177.584 0.006 0.000 1.186 21 A CA 1.916 53.965 52.037 0.021 0.000 0.620 21 A CB -0.679 18.339 19.000 0.030 0.000 0.822 21 A HN 0.483 nan 8.150 nan 0.000 0.443 22 K N -0.239 120.163 120.400 0.003 0.000 2.063 22 K HA -0.236 4.083 4.320 -0.000 0.000 0.208 22 K C 2.115 178.709 176.600 -0.011 0.000 1.048 22 K CA 1.847 58.130 56.287 -0.007 0.000 0.928 22 K CB -0.179 32.319 32.500 -0.003 0.000 0.713 22 K HN 0.691 nan 8.250 nan 0.000 0.442 23 E N 0.592 120.789 120.200 -0.005 0.000 2.051 23 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 23 E C 2.019 178.611 176.600 -0.013 0.000 0.991 23 E CA 1.258 57.653 56.400 -0.007 0.000 0.799 23 E CB -0.096 29.604 29.700 -0.001 0.000 0.748 23 E HN 0.364 nan 8.360 nan 0.000 0.449 24 I N 0.938 121.502 120.570 -0.010 0.000 2.394 24 I HA -0.200 3.969 4.170 -0.000 0.000 0.251 24 I C 2.542 178.637 176.117 -0.038 0.000 1.136 24 I CA 0.812 62.102 61.300 -0.018 0.000 1.425 24 I CB -0.288 37.709 38.000 -0.006 0.000 1.079 24 I HN 0.182 nan 8.210 nan 0.000 0.425 25 A N 0.776 123.574 122.820 -0.037 0.000 1.872 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 25 A C 1.960 179.512 177.584 -0.053 0.000 1.187 25 A CA 1.620 53.623 52.037 -0.055 0.000 0.614 25 A CB -0.475 18.492 19.000 -0.056 0.000 0.826 25 A HN 0.285 nan 8.150 nan 0.000 0.442 26 D N 0.490 120.866 120.400 -0.039 0.000 2.092 26 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 26 D C 1.912 178.191 176.300 -0.035 0.000 0.994 26 D CA 1.372 55.351 54.000 -0.035 0.000 0.828 26 D CB -0.497 40.288 40.800 -0.025 0.000 0.963 26 D HN 0.499 nan 8.370 nan 0.000 0.450 27 I N 0.689 121.239 120.570 -0.033 0.000 2.151 27 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 27 I C 2.502 178.593 176.117 -0.043 0.000 1.080 27 I CA 0.853 62.134 61.300 -0.032 0.000 1.339 27 I CB -0.416 37.567 38.000 -0.028 0.000 1.039 27 I HN -0.086 nan 8.210 nan 0.000 0.409 28 V N 0.617 120.496 119.914 -0.057 0.000 2.343 28 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 28 V C 1.312 177.366 176.094 -0.065 0.000 1.051 28 V CA 1.710 63.965 62.300 -0.075 0.000 1.036 28 V CB -1.104 30.654 31.823 -0.109 0.000 0.654 28 V HN 0.796 nan 8.190 nan 0.000 0.451 29 G N 0.318 109.082 108.800 -0.060 0.000 2.919 29 G HA2 0.043 4.003 3.960 -0.000 0.000 0.225 29 G HA3 0.043 4.003 3.960 -0.000 0.000 0.225 29 G C -0.464 174.400 174.900 -0.061 0.000 1.117 29 G CA 0.019 45.088 45.100 -0.052 0.000 1.033 29 G HN 1.338 nan 8.290 nan 0.000 0.532 30 V N -3.219 116.654 119.914 -0.068 0.000 3.178 30 V HA 0.878 4.998 4.120 -0.000 0.000 0.302 30 V C -0.434 175.613 176.094 -0.080 0.000 1.262 30 V CA -1.523 60.729 62.300 -0.079 0.000 1.030 30 V CB 1.894 33.655 31.823 -0.104 0.000 1.074 30 V HN 0.401 nan 8.190 nan 0.000 0.438 31 Q N 1.760 121.509 119.800 -0.085 0.000 2.256 31 Q HA 0.642 4.982 4.340 -0.000 0.000 0.254 31 Q C -0.469 175.451 176.000 -0.134 0.000 0.916 31 Q CA -0.309 55.441 55.803 -0.088 0.000 0.932 31 Q CB 1.513 30.207 28.738 -0.072 0.000 1.207 31 Q HN 0.768 nan 8.270 nan 0.000 0.426 32 L N 2.414 123.560 121.223 -0.129 0.000 2.559 32 L HA 0.066 4.405 4.340 -0.000 0.000 0.274 32 L C 0.991 177.695 176.870 -0.277 0.000 1.205 32 L CA -0.004 54.724 54.840 -0.186 0.000 0.907 32 L CB -0.015 41.980 42.059 -0.106 0.000 1.153 32 L HN 0.744 nan 8.230 nan 0.000 0.490 33 G N 3.973 112.428 108.800 -0.576 0.000 2.287 33 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.235 33 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.235 33 G C -0.022 174.704 174.900 -0.290 0.000 1.258 33 G CA -0.422 44.252 45.100 -0.710 0.000 0.884 33 G HN 0.610 nan 8.290 nan 0.000 0.518 34 K N 0.699 121.059 120.400 -0.067 0.000 2.349 34 K HA 0.370 4.690 4.320 -0.000 0.000 0.288 34 K C -0.068 176.645 176.600 0.189 0.000 1.058 34 K CA -0.091 56.226 56.287 0.051 0.000 0.953 34 K CB 0.340 32.859 32.500 0.031 0.000 0.997 34 K HN 0.693 nan 8.250 nan 0.000 0.477 35 C N 1.104 120.518 119.300 0.189 0.000 2.817 35 C HA 0.301 4.761 4.460 -0.000 0.000 0.385 35 C C 0.049 175.094 174.990 0.092 0.000 1.050 35 C CA -1.262 57.870 59.018 0.189 0.000 1.245 35 C CB 0.511 28.438 27.740 0.311 0.000 1.706 35 C HN 0.764 nan 8.230 nan 0.000 0.488 36 S N 2.260 117.987 115.700 0.046 0.000 2.498 36 S HA 0.365 4.834 4.470 -0.000 0.000 0.281 36 S C 0.153 174.743 174.600 -0.015 0.000 1.265 36 S CA 0.295 58.498 58.200 0.005 0.000 1.071 36 S CB 0.790 63.983 63.200 -0.012 0.000 0.894 36 S HN 2.078 nan 8.310 nan 0.000 0.491 37 V N 6.055 125.956 119.914 -0.022 0.000 2.711 37 V HA 0.333 4.452 4.120 -0.000 0.000 0.335 37 V C 0.473 176.528 176.094 -0.065 0.000 1.235 37 V CA 0.258 62.539 62.300 -0.033 0.000 1.250 37 V CB -0.022 31.807 31.823 0.010 0.000 1.469 37 V HN 1.105 nan 8.190 nan 0.000 0.646 38 T N 0.402 114.881 114.554 -0.125 0.000 2.788 38 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 38 T C 0.092 174.644 174.700 -0.246 0.000 0.984 38 T CA -0.361 61.639 62.100 -0.167 0.000 0.972 38 T CB 1.162 69.906 68.868 -0.207 0.000 1.039 38 T HN 0.592 nan 8.240 nan 0.000 0.530 39 R N 0.255 120.618 120.500 -0.229 0.000 2.670 39 R HA 0.521 4.861 4.340 -0.000 0.000 0.289 39 R C -0.745 175.402 176.300 -0.255 0.000 0.965 39 R CA -0.673 55.301 56.100 -0.210 0.000 0.899 39 R CB 1.242 31.501 30.300 -0.068 0.000 1.173 39 R HN 0.527 nan 8.270 nan 0.000 0.456 40 F N 0.199 120.151 119.950 0.004 0.000 2.435 40 F HA -0.021 4.506 4.527 -0.000 0.000 0.316 40 F C 2.031 177.832 175.800 0.002 0.000 1.220 40 F CA 0.298 58.300 58.000 0.003 0.000 1.241 40 F CB 0.680 39.681 39.000 0.002 0.000 1.234 40 F HN 0.594 nan 8.300 nan 0.000 0.569 41 S N -0.571 115.254 115.700 0.208 0.000 2.383 41 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 41 S C 1.742 176.404 174.600 0.102 0.000 1.030 41 S CA 1.329 59.593 58.200 0.108 0.000 1.002 41 S CB -0.563 62.687 63.200 0.084 0.000 0.829 41 S HN 0.800 nan 8.310 nan 0.000 0.467 42 D N 2.048 122.529 120.400 0.135 0.000 2.220 42 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 42 D C 1.639 177.992 176.300 0.089 0.000 1.001 42 D CA 2.096 56.154 54.000 0.096 0.000 0.875 42 D CB -0.902 39.958 40.800 0.100 0.000 0.921 42 D HN 0.673 nan 8.370 nan 0.000 0.454 43 G N -0.274 108.594 108.800 0.114 0.000 2.259 43 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 43 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 43 G C 0.210 175.166 174.900 0.093 0.000 1.001 43 G CA 0.238 45.382 45.100 0.073 0.000 0.627 43 G HN 0.479 nan 8.290 nan 0.000 0.501 44 E N 0.270 120.567 120.200 0.162 0.000 2.404 44 E HA 0.395 4.745 4.350 -0.000 0.000 0.261 44 E C 0.165 176.890 176.600 0.208 0.000 1.074 44 E CA -0.095 56.420 56.400 0.193 0.000 0.917 44 E CB 1.548 31.390 29.700 0.237 0.000 0.965 44 E HN 0.125 nan 8.360 nan 0.000 0.433 45 V N 2.828 122.819 119.914 0.128 0.000 2.432 45 V HA 0.052 4.172 4.120 -0.000 0.000 0.275 45 V C 0.165 176.258 176.094 -0.001 0.000 1.043 45 V CA -0.179 62.131 62.300 0.017 0.000 0.925 45 V CB 1.054 32.885 31.823 0.013 0.000 0.985 45 V HN 0.604 nan 8.190 nan 0.000 0.466 46 Q N 5.587 125.204 119.800 -0.306 0.000 2.241 46 Q HA 0.729 5.069 4.340 -0.000 0.000 0.254 46 Q C -1.328 174.571 176.000 -0.167 0.000 0.917 46 Q CA -0.507 55.068 55.803 -0.380 0.000 0.919 46 Q CB 1.588 29.595 28.738 -1.218 0.000 1.237 46 Q HN 0.729 nan 8.270 nan 0.000 0.434 47 I N 3.463 124.005 120.570 -0.047 0.000 2.571 47 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 47 I C -1.111 175.000 176.117 -0.009 0.000 1.115 47 I CA -0.953 60.324 61.300 -0.038 0.000 1.045 47 I CB 2.200 40.177 38.000 -0.038 0.000 1.238 47 I HN 0.680 nan 8.210 nan 0.000 0.424 48 N N 7.039 125.732 118.700 -0.012 0.000 2.249 48 N HA 0.594 5.333 4.740 -0.000 0.000 0.296 48 N C -1.086 174.433 175.510 0.015 0.000 1.051 48 N CA -0.453 52.603 53.050 0.009 0.000 0.815 48 N CB 3.144 41.641 38.487 0.016 0.000 1.487 48 N HN 0.457 nan 8.380 nan 0.000 0.475 49 I N 1.819 122.403 120.570 0.024 0.000 2.502 49 I HA 0.103 4.273 4.170 -0.000 0.000 0.276 49 I C 0.378 176.542 176.117 0.079 0.000 1.057 49 I CA -0.496 60.840 61.300 0.059 0.000 1.163 49 I CB 0.874 38.882 38.000 0.014 0.000 1.288 49 I HN 0.270 nan 8.210 nan 0.000 0.479 50 E N 6.759 127.010 120.200 0.085 0.000 2.467 50 E HA 0.086 4.436 4.350 -0.000 0.000 0.321 50 E C -0.201 176.441 176.600 0.069 0.000 1.388 50 E CA 0.146 56.585 56.400 0.065 0.000 1.508 50 E CB 0.073 29.803 29.700 0.050 0.000 1.250 50 E HN 0.611 nan 8.360 nan 0.000 0.500 51 E N 1.051 121.299 120.200 0.080 0.000 3.397 51 E HA 0.000 4.350 4.350 -0.000 0.000 0.380 51 E C -1.255 175.394 176.600 0.082 0.000 0.989 51 E CA -0.158 56.286 56.400 0.074 0.000 0.783 51 E CB 1.144 30.893 29.700 0.083 0.000 1.334 51 E HN 0.139 nan 8.360 nan 0.000 0.457 52 S N 3.734 119.469 115.700 0.058 0.000 2.593 52 S HA 0.031 4.501 4.470 -0.000 0.000 0.300 52 S C 0.846 175.488 174.600 0.070 0.000 1.267 52 S CA 0.448 58.680 58.200 0.054 0.000 1.065 52 S CB 0.068 63.292 63.200 0.039 0.000 0.807 52 S HN 0.500 nan 8.310 nan 0.000 0.499 53 I N 2.248 122.864 120.570 0.076 0.000 4.050 53 I HA 0.450 4.620 4.170 -0.000 0.000 0.327 53 I C 0.533 176.688 176.117 0.064 0.000 1.473 53 I CA -0.544 60.812 61.300 0.093 0.000 1.124 53 I CB -0.132 37.957 38.000 0.148 0.000 1.129 53 I HN 0.566 nan 8.210 nan 0.000 0.428 54 R N 2.369 122.897 120.500 0.047 0.000 2.486 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.303 54 R C 1.373 177.695 176.300 0.037 0.000 0.958 54 R CA 1.490 57.611 56.100 0.035 0.000 1.077 54 R CB -0.225 30.091 30.300 0.028 0.000 0.921 54 R HN 0.717 nan 8.270 nan 0.000 0.406 55 G N 2.738 111.559 108.800 0.035 0.000 2.184 55 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 55 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 55 G C 0.237 175.168 174.900 0.052 0.000 0.975 55 G CA 0.148 45.271 45.100 0.038 0.000 0.642 55 G HN 0.669 nan 8.290 nan 0.000 0.536 56 C N 0.717 120.054 119.300 0.062 0.000 2.403 56 C HA 0.590 5.049 4.460 -0.000 0.000 0.361 56 C C 0.354 175.396 174.990 0.087 0.000 1.274 56 C CA -0.651 58.416 59.018 0.082 0.000 2.433 56 C CB 1.055 28.850 27.740 0.092 0.000 2.323 56 C HN 0.469 nan 8.230 nan 0.000 0.614 57 D N 1.165 121.637 120.400 0.120 0.000 2.454 57 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 57 D C -0.721 175.635 176.300 0.092 0.000 1.081 57 D CA 0.104 54.172 54.000 0.113 0.000 0.864 57 D CB 0.877 41.845 40.800 0.280 0.000 1.040 57 D HN 0.512 nan 8.370 nan 0.000 0.517 58 C N 3.040 122.349 119.300 0.015 0.000 2.369 58 C HA 0.391 4.851 4.460 -0.000 0.000 0.358 58 C C -0.052 174.871 174.990 -0.112 0.000 1.274 58 C CA -0.842 58.239 59.018 0.104 0.000 1.935 58 C CB -0.957 26.885 27.740 0.170 0.000 2.431 58 C HN 0.437 nan 8.230 nan 0.000 0.545 59 Y N 2.184 122.572 120.300 0.146 0.000 2.352 59 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 59 Y C 0.350 176.352 175.900 0.170 0.000 0.992 59 Y CA -0.693 57.472 58.100 0.109 0.000 1.100 59 Y CB 0.801 39.291 38.460 0.049 0.000 1.192 59 Y HN 0.493 nan 8.280 nan 0.000 0.458 60 I N 5.060 125.755 120.570 0.207 0.000 2.406 60 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 60 I C -0.715 175.499 176.117 0.162 0.000 0.999 60 I CA -0.624 60.791 61.300 0.192 0.000 1.124 60 I CB 1.528 39.586 38.000 0.098 0.000 1.289 60 I HN 0.426 nan 8.210 nan 0.000 0.441 61 I N 5.908 126.569 120.570 0.152 0.000 2.339 61 I HA 0.442 4.611 4.170 -0.000 0.000 0.290 61 I C -0.447 175.718 176.117 0.080 0.000 0.994 61 I CA -0.332 61.037 61.300 0.115 0.000 1.191 61 I CB 1.484 39.543 38.000 0.098 0.000 1.343 61 I HN 0.580 nan 8.210 nan 0.000 0.458 62 Q N 4.466 124.308 119.800 0.069 0.000 2.364 62 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 62 Q C -1.729 174.284 176.000 0.021 0.000 0.956 62 Q CA -0.321 55.496 55.803 0.023 0.000 0.924 62 Q CB 2.027 30.784 28.738 0.032 0.000 1.413 62 Q HN 0.630 nan 8.270 nan 0.000 0.418 63 S N 1.547 117.233 115.700 -0.024 0.000 2.554 63 S HA 0.442 4.912 4.470 -0.000 0.000 0.278 63 S C -0.235 174.342 174.600 -0.038 0.000 1.242 63 S CA -0.213 58.003 58.200 0.027 0.000 1.051 63 S CB 1.039 64.293 63.200 0.090 0.000 0.986 63 S HN 0.610 nan 8.310 nan 0.000 0.502 64 T N 0.134 114.665 114.554 -0.038 0.000 3.389 64 T HA 0.334 4.684 4.350 -0.000 0.000 0.238 64 T C 0.440 175.176 174.700 0.060 0.000 1.178 64 T CA -0.800 61.265 62.100 -0.059 0.000 1.117 64 T CB -0.689 68.010 68.868 -0.282 0.000 1.177 64 T HN 0.452 nan 8.240 nan 0.000 0.653 65 S N 0.302 116.123 115.700 0.203 0.000 2.707 65 S HA 0.422 4.891 4.470 -0.000 0.000 0.276 65 S C -0.107 174.624 174.600 0.218 0.000 1.179 65 S CA -0.959 57.382 58.200 0.235 0.000 0.992 65 S CB 0.619 63.889 63.200 0.116 0.000 1.030 65 S HN 0.473 nan 8.310 nan 0.000 0.554 66 D N 2.327 122.785 120.400 0.096 0.000 2.581 66 D HA 0.135 4.775 4.640 -0.000 0.000 0.238 66 D C -2.055 174.289 176.300 0.073 0.000 1.145 66 D CA -0.559 53.466 54.000 0.041 0.000 0.866 66 D CB 0.223 41.020 40.800 -0.005 0.000 1.151 66 D HN 0.307 nan 8.370 nan 0.000 0.500 67 P HA 0.051 nan 4.420 nan 0.000 0.293 67 P C 0.837 178.066 177.300 -0.117 0.000 1.313 67 P CA -0.565 62.461 63.100 -0.123 0.000 0.787 67 P CB 1.681 33.285 31.700 -0.160 0.000 0.910 68 V N 3.163 123.032 119.914 -0.076 0.000 2.282 68 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 68 V C 2.174 178.251 176.094 -0.030 0.000 1.057 68 V CA 2.015 64.265 62.300 -0.083 0.000 1.032 68 V CB -1.153 30.492 31.823 -0.297 0.000 0.645 68 V HN 0.526 nan 8.190 nan 0.000 0.447 69 N N -0.203 118.492 118.700 -0.008 0.000 2.223 69 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 69 N C 1.814 177.323 175.510 -0.002 0.000 1.016 69 N CA 1.086 54.158 53.050 0.036 0.000 0.863 69 N CB -0.261 38.257 38.487 0.050 0.000 0.983 69 N HN 0.535 nan 8.380 nan 0.000 0.429 70 E N 0.443 120.596 120.200 -0.078 0.000 2.072 70 E HA -0.082 4.267 4.350 -0.000 0.000 0.190 70 E C 1.713 178.273 176.600 -0.067 0.000 0.982 70 E CA 0.755 57.089 56.400 -0.111 0.000 0.803 70 E CB -0.330 29.233 29.700 -0.228 0.000 0.755 70 E HN 0.608 nan 8.360 nan 0.000 0.453 71 H N 0.329 119.401 119.070 0.003 0.000 2.389 71 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 71 H C 2.284 177.624 175.328 0.020 0.000 1.081 71 H CA 0.787 56.838 56.048 0.006 0.000 1.345 71 H CB 0.159 29.917 29.762 -0.006 0.000 1.393 71 H HN 0.055 nan 8.280 nan 0.000 0.520 72 I N 0.157 120.800 120.570 0.121 0.000 2.179 72 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 72 I C 2.024 178.226 176.117 0.143 0.000 1.088 72 I CA 0.897 62.271 61.300 0.123 0.000 1.357 72 I CB -0.085 37.959 38.000 0.073 0.000 1.051 72 I HN 0.342 nan 8.210 nan 0.000 0.409 73 M N 0.508 120.165 119.600 0.095 0.000 2.159 73 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 73 M C 2.236 178.576 176.300 0.067 0.000 1.063 73 M CA 1.809 57.154 55.300 0.074 0.000 1.110 73 M CB -1.133 31.496 32.600 0.048 0.000 1.374 73 M HN 0.376 nan 8.290 nan 0.000 0.411 74 E N -0.236 120.006 120.200 0.071 0.000 2.107 74 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 74 E C 2.065 178.699 176.600 0.057 0.000 0.982 74 E CA 0.920 57.355 56.400 0.058 0.000 0.809 74 E CB -0.779 28.960 29.700 0.067 0.000 0.756 74 E HN 0.314 nan 8.360 nan 0.000 0.459 75 L N 1.442 122.718 121.223 0.088 0.000 2.012 75 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 75 L C 2.258 179.161 176.870 0.054 0.000 1.073 75 L CA 1.646 56.535 54.840 0.081 0.000 0.748 75 L CB -0.427 41.715 42.059 0.138 0.000 0.891 75 L HN 0.174 nan 8.230 nan 0.000 0.431 76 L N -0.972 120.294 121.223 0.071 0.000 2.046 76 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 76 L C 2.515 179.393 176.870 0.013 0.000 1.077 76 L CA 1.529 56.392 54.840 0.039 0.000 0.747 76 L CB -0.488 41.604 42.059 0.055 0.000 0.896 76 L HN 0.300 nan 8.230 nan 0.000 0.432 77 I N -1.074 119.507 120.570 0.018 0.000 2.315 77 I HA -0.306 3.863 4.170 -0.000 0.000 0.248 77 I C 2.570 178.674 176.117 -0.021 0.000 1.117 77 I CA 1.015 62.318 61.300 0.005 0.000 1.404 77 I CB -0.158 37.852 38.000 0.017 0.000 1.071 77 I HN 0.314 nan 8.210 nan 0.000 0.419 78 M N 1.033 120.613 119.600 -0.033 0.000 2.065 78 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 78 M C 2.221 178.462 176.300 -0.098 0.000 1.069 78 M CA 1.993 57.241 55.300 -0.086 0.000 1.110 78 M CB -0.490 32.051 32.600 -0.098 0.000 1.328 78 M HN -0.019 nan 8.290 nan 0.000 0.405 79 V N 0.686 120.560 119.914 -0.067 0.000 2.282 79 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 79 V C 2.107 178.167 176.094 -0.056 0.000 1.057 79 V CA 2.496 64.758 62.300 -0.063 0.000 1.032 79 V CB -1.270 30.528 31.823 -0.041 0.000 0.645 79 V HN 0.630 nan 8.190 nan 0.000 0.447 80 D N -0.231 120.145 120.400 -0.040 0.000 2.123 80 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 80 D C 2.117 178.395 176.300 -0.037 0.000 0.992 80 D CA 1.462 55.443 54.000 -0.031 0.000 0.833 80 D CB -0.185 40.605 40.800 -0.017 0.000 0.954 80 D HN 0.406 nan 8.370 nan 0.000 0.455 81 A N 0.144 122.935 122.820 -0.049 0.000 1.865 81 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 81 A C 2.370 179.915 177.584 -0.065 0.000 1.191 81 A CA 1.284 53.289 52.037 -0.054 0.000 0.623 81 A CB -0.994 17.963 19.000 -0.072 0.000 0.826 81 A HN 0.364 nan 8.150 nan 0.000 0.444 82 L N -0.641 120.524 121.223 -0.097 0.000 2.017 82 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 82 L C 2.708 179.547 176.870 -0.052 0.000 1.073 82 L CA 2.028 56.812 54.840 -0.093 0.000 0.745 82 L CB -0.463 41.520 42.059 -0.128 0.000 0.894 82 L HN 0.479 nan 8.230 nan 0.000 0.432 83 K N 0.496 120.869 120.400 -0.046 0.000 2.032 83 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 83 K C 2.279 178.866 176.600 -0.021 0.000 1.048 83 K CA 1.511 57.780 56.287 -0.030 0.000 0.927 83 K CB -0.018 32.465 32.500 -0.028 0.000 0.712 83 K HN 0.202 nan 8.250 nan 0.000 0.441 84 R N -0.340 120.147 120.500 -0.021 0.000 2.152 84 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 84 R C 1.783 178.077 176.300 -0.010 0.000 1.117 84 R CA 1.035 57.127 56.100 -0.013 0.000 0.981 84 R CB -0.104 30.189 30.300 -0.011 0.000 0.870 84 R HN 0.186 nan 8.270 nan 0.000 0.451 85 A N 0.251 123.063 122.820 -0.014 0.000 2.302 85 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 85 A C 0.358 177.942 177.584 0.001 0.000 1.243 85 A CA 0.020 52.054 52.037 -0.006 0.000 0.856 85 A CB 0.156 19.150 19.000 -0.009 0.000 0.893 85 A HN 0.164 nan 8.150 nan 0.000 0.491 86 S N -1.758 113.941 115.700 -0.002 0.000 3.748 86 S HA -0.150 4.320 4.470 -0.000 0.000 0.329 86 S C 0.594 175.199 174.600 0.008 0.000 1.104 86 S CA 0.289 58.491 58.200 0.003 0.000 0.954 86 S CB -2.268 60.936 63.200 0.008 0.000 0.910 86 S HN 1.699 nan 8.310 nan 0.000 0.494 87 A N 0.567 123.389 122.820 0.002 0.000 2.406 87 A HA 0.451 4.771 4.320 -0.000 0.000 0.243 87 A C 1.204 178.793 177.584 0.008 0.000 1.082 87 A CA 0.610 52.653 52.037 0.011 0.000 0.786 87 A CB 0.282 19.280 19.000 -0.003 0.000 1.029 87 A HN 0.462 nan 8.150 nan 0.000 0.495 88 K N -0.659 119.751 120.400 0.017 0.000 2.067 88 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 88 K C 0.455 177.055 176.600 -0.000 0.000 1.048 88 K CA 1.597 57.893 56.287 0.015 0.000 0.954 88 K CB 0.041 32.559 32.500 0.031 0.000 0.737 88 K HN 0.915 nan 8.250 nan 0.000 0.444 89 T N -1.695 112.852 114.554 -0.013 0.000 2.909 89 T HA 0.539 4.888 4.350 -0.000 0.000 0.299 89 T C -0.470 174.174 174.700 -0.093 0.000 1.073 89 T CA -0.945 61.125 62.100 -0.049 0.000 0.999 89 T CB 1.666 70.501 68.868 -0.055 0.000 1.098 89 T HN 0.009 nan 8.240 nan 0.000 0.477 90 I N 3.087 123.593 120.570 -0.107 0.000 2.448 90 I HA 0.360 4.530 4.170 -0.000 0.000 0.281 90 I C -0.645 175.378 176.117 -0.157 0.000 1.027 90 I CA -0.929 60.298 61.300 -0.121 0.000 1.111 90 I CB 1.210 39.163 38.000 -0.077 0.000 1.236 90 I HN 0.614 nan 8.210 nan 0.000 0.452 91 N N 7.602 126.140 118.700 -0.271 0.000 2.392 91 N HA 0.501 5.240 4.740 -0.000 0.000 0.283 91 N C -0.803 174.636 175.510 -0.118 0.000 1.003 91 N CA -0.626 52.265 53.050 -0.265 0.000 0.892 91 N CB 2.813 40.950 38.487 -0.584 0.000 1.193 91 N HN 0.336 nan 8.380 nan 0.000 0.487 92 I N 1.778 122.331 120.570 -0.027 0.000 2.359 92 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 92 I C 0.156 176.329 176.117 0.093 0.000 0.987 92 I CA -0.896 60.429 61.300 0.042 0.000 1.225 92 I CB 1.158 39.181 38.000 0.038 0.000 1.366 92 I HN 0.092 nan 8.210 nan 0.000 0.466 93 V N 7.611 127.604 119.914 0.132 0.000 2.313 93 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 93 V C 0.185 176.360 176.094 0.134 0.000 1.017 93 V CA -0.366 62.021 62.300 0.146 0.000 0.823 93 V CB 1.493 33.414 31.823 0.163 0.000 1.010 93 V HN 0.464 nan 8.190 nan 0.000 0.443 94 I N 7.310 127.967 120.570 0.144 0.000 2.388 94 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 94 I C -1.736 174.482 176.117 0.169 0.000 1.046 94 I CA -1.724 59.667 61.300 0.152 0.000 1.187 94 I CB 1.970 40.087 38.000 0.196 0.000 1.351 94 I HN 0.396 nan 8.210 nan 0.000 0.472 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C -0.491 176.985 177.300 0.293 0.000 1.149 95 P CA 1.304 64.535 63.100 0.219 0.000 0.817 95 P CB 0.097 31.906 31.700 0.181 0.000 0.785 96 Y N -1.118 119.212 120.300 0.050 0.000 2.322 96 Y HA 0.390 4.940 4.550 -0.000 0.000 0.324 96 Y C -1.454 174.425 175.900 -0.035 0.000 1.027 96 Y CA -1.978 56.052 58.100 -0.118 0.000 1.179 96 Y CB 0.419 38.774 38.460 -0.174 0.000 1.136 96 Y HN -0.215 nan 8.280 nan 0.000 0.449 97 Y N 6.253 126.116 120.300 -0.729 0.000 2.600 97 Y HA 0.511 5.061 4.550 -0.000 0.000 0.351 97 Y C 0.771 176.180 175.900 -0.818 0.000 1.042 97 Y CA -0.341 57.444 58.100 -0.527 0.000 1.333 97 Y CB 0.163 38.516 38.460 -0.178 0.000 1.172 97 Y HN 0.839 nan 8.280 nan 0.000 0.517 98 G N 3.096 111.420 108.800 -0.794 0.000 2.614 98 G HA2 0.050 4.010 3.960 -0.000 0.000 0.239 98 G HA3 0.050 4.010 3.960 -0.000 0.000 0.239 98 G C -0.672 174.068 174.900 -0.266 0.000 1.240 98 G CA -0.005 44.746 45.100 -0.581 0.000 0.842 98 G HN 0.883 nan 8.290 nan 0.000 0.584 99 Y N -1.409 118.804 120.300 -0.145 0.000 4.907 99 Y HA -0.306 4.243 4.550 -0.000 0.000 0.246 99 Y C 2.251 178.214 175.900 0.106 0.000 0.968 99 Y CA 0.712 58.789 58.100 -0.039 0.000 1.961 99 Y CB -1.670 36.731 38.460 -0.098 0.000 1.487 99 Y HN 0.756 nan 8.280 nan 0.000 0.575 100 A N -0.257 122.727 122.820 0.274 0.000 2.216 100 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 100 A C 2.194 179.914 177.584 0.227 0.000 1.160 100 A CA 1.419 53.630 52.037 0.291 0.000 0.725 100 A CB -0.357 18.769 19.000 0.211 0.000 0.784 100 A HN 0.557 nan 8.150 nan 0.000 0.472 101 R N -1.422 119.143 120.500 0.109 0.000 2.210 101 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 101 R C 0.643 177.027 176.300 0.140 0.000 1.010 101 R CA 0.494 56.607 56.100 0.023 0.000 1.008 101 R CB 0.103 30.331 30.300 -0.120 0.000 0.923 101 R HN 0.365 nan 8.270 nan 0.000 0.469 102 Q N 1.352 121.259 119.800 0.179 0.000 3.150 102 Q HA -0.006 4.334 4.340 -0.000 0.000 0.297 102 Q C -0.767 175.336 176.000 0.172 0.000 1.382 102 Q CA 0.056 55.954 55.803 0.157 0.000 1.059 102 Q CB 0.266 29.098 28.738 0.156 0.000 1.559 102 Q HN 0.214 nan 8.270 nan 0.000 0.548 103 D N -0.094 120.429 120.400 0.205 0.000 2.363 103 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 103 D C 0.168 176.593 176.300 0.209 0.000 1.093 103 D CA -0.114 54.044 54.000 0.263 0.000 0.837 103 D CB 0.329 41.312 40.800 0.306 0.000 0.948 103 D HN 0.348 nan 8.370 nan 0.000 0.507 104 R N -1.669 118.905 120.500 0.124 0.000 2.789 104 R HA 0.363 4.703 4.340 -0.000 0.000 0.279 104 R C -1.247 175.083 176.300 0.049 0.000 1.010 104 R CA -0.742 55.407 56.100 0.081 0.000 0.855 104 R CB 0.626 30.980 30.300 0.088 0.000 1.312 104 R HN -0.142 nan 8.270 nan 0.000 0.479 109 R N -0.211 120.287 120.500 -0.004 0.000 3.770 109 R HA -0.148 4.192 4.340 -0.000 0.000 0.305 109 R C -0.495 175.799 176.300 -0.009 0.000 1.184 109 R CA 1.465 57.561 56.100 -0.008 0.000 0.823 109 R CB -1.882 28.414 30.300 -0.006 0.000 1.285 109 R HN 0.811 nan 8.270 nan 0.000 0.499 110 E N 0.545 120.740 120.200 -0.007 0.000 2.232 110 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 110 E C -2.061 174.527 176.600 -0.020 0.000 0.973 110 E CA -1.911 54.485 56.400 -0.007 0.000 0.849 110 E CB 1.611 31.314 29.700 0.005 0.000 1.198 110 E HN -0.023 nan 8.360 nan 0.000 0.407 111 P HA 0.384 nan 4.420 nan 0.000 0.284 111 P C -0.508 176.761 177.300 -0.052 0.000 1.287 111 P CA -0.441 62.626 63.100 -0.055 0.000 0.824 111 P CB 1.127 32.782 31.700 -0.074 0.000 1.180 112 I N 0.959 121.478 120.570 -0.085 0.000 2.778 112 I HA 0.089 4.259 4.170 -0.000 0.000 0.285 112 I C 1.162 177.209 176.117 -0.116 0.000 1.236 112 I CA -0.189 61.059 61.300 -0.086 0.000 1.089 112 I CB 0.366 38.275 38.000 -0.151 0.000 1.601 112 I HN 0.218 nan 8.210 nan 0.000 0.573 113 T N 1.509 116.003 114.554 -0.101 0.000 2.778 113 T HA -0.235 4.114 4.350 -0.000 0.000 0.269 113 T C 2.140 176.821 174.700 -0.031 0.000 1.050 113 T CA 1.713 63.702 62.100 -0.184 0.000 1.137 113 T CB 0.086 68.680 68.868 -0.458 0.000 0.860 113 T HN 0.663 nan 8.240 nan 0.000 0.468 114 A N 1.529 124.431 122.820 0.137 0.000 1.972 114 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 114 A C 2.240 179.965 177.584 0.236 0.000 1.169 114 A CA 1.966 54.244 52.037 0.401 0.000 0.635 114 A CB -0.455 18.869 19.000 0.541 0.000 0.810 114 A HN 0.405 nan 8.150 nan 0.000 0.446 115 K N -0.422 119.861 120.400 -0.195 0.000 2.076 115 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 115 K C 1.724 178.167 176.600 -0.262 0.000 1.051 115 K CA 1.141 57.123 56.287 -0.509 0.000 0.949 115 K CB -0.552 31.425 32.500 -0.871 0.000 0.726 115 K HN 0.283 nan 8.250 nan 0.000 0.443 116 L N 0.371 121.490 121.223 -0.173 0.000 2.042 116 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 116 L C 2.033 178.872 176.870 -0.053 0.000 1.076 116 L CA 1.703 56.468 54.840 -0.125 0.000 0.749 116 L CB -0.778 41.208 42.059 -0.122 0.000 0.893 116 L HN 0.282 nan 8.230 nan 0.000 0.432 117 F N 0.542 120.399 119.950 -0.154 0.000 2.095 117 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 117 F C 2.345 178.090 175.800 -0.092 0.000 1.104 117 F CA 1.512 59.445 58.000 -0.112 0.000 1.232 117 F CB -1.023 37.909 39.000 -0.113 0.000 0.987 117 F HN 0.182 nan 8.300 nan 0.000 0.475 118 A N 0.553 123.206 122.820 -0.278 0.000 1.892 118 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 118 A C 2.092 179.421 177.584 -0.426 0.000 1.188 118 A CA 2.151 53.788 52.037 -0.667 0.000 0.631 118 A CB -1.116 17.216 19.000 -1.113 0.000 0.822 118 A HN 0.521 nan 8.150 nan 0.000 0.447 119 N N -0.041 118.477 118.700 -0.304 0.000 2.223 119 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 119 N C 1.576 176.990 175.510 -0.160 0.000 1.016 119 N CA 1.199 54.131 53.050 -0.196 0.000 0.863 119 N CB -0.452 37.938 38.487 -0.163 0.000 0.983 119 N HN 0.548 nan 8.380 nan 0.000 0.429 120 L N -0.378 120.736 121.223 -0.181 0.000 2.072 120 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 120 L C 2.054 178.823 176.870 -0.169 0.000 1.079 120 L CA 0.496 55.255 54.840 -0.136 0.000 0.752 120 L CB -0.357 41.657 42.059 -0.074 0.000 0.906 120 L HN 0.133 nan 8.230 nan 0.000 0.436 121 L N 0.177 121.215 121.223 -0.308 0.000 2.083 121 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 121 L C 2.402 179.214 176.870 -0.098 0.000 1.083 121 L CA 1.787 56.476 54.840 -0.253 0.000 0.752 121 L CB -0.485 41.337 42.059 -0.395 0.000 0.899 121 L HN 0.227 nan 8.230 nan 0.000 0.433 122 E N -1.707 118.453 120.200 -0.065 0.000 2.107 122 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 122 E C 1.914 178.494 176.600 -0.032 0.000 0.982 122 E CA 1.463 57.855 56.400 -0.013 0.000 0.809 122 E CB -0.151 29.555 29.700 0.009 0.000 0.756 122 E HN 0.484 nan 8.360 nan 0.000 0.459 123 T N 1.210 115.732 114.554 -0.053 0.000 2.708 123 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 123 T C 2.071 176.750 174.700 -0.036 0.000 1.037 123 T CA 1.268 63.343 62.100 -0.042 0.000 1.146 123 T CB -0.263 68.577 68.868 -0.048 0.000 0.865 123 T HN 0.245 nan 8.240 nan 0.000 0.435 124 A N 0.644 123.438 122.820 -0.043 0.000 1.940 124 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 124 A C 2.015 179.580 177.584 -0.031 0.000 1.176 124 A CA 1.815 53.831 52.037 -0.034 0.000 0.631 124 A CB -0.778 18.199 19.000 -0.037 0.000 0.814 124 A HN 0.904 nan 8.150 nan 0.000 0.446 125 G N -3.219 105.562 108.800 -0.031 0.000 2.215 125 G HA2 0.358 4.318 3.960 -0.000 0.000 0.187 125 G HA3 0.358 4.318 3.960 -0.000 0.000 0.187 125 G C 0.176 175.059 174.900 -0.027 0.000 1.039 125 G CA 0.086 45.170 45.100 -0.026 0.000 0.771 125 G HN 1.336 nan 8.290 nan 0.000 0.507 126 A N -0.235 122.570 122.820 -0.025 0.000 2.425 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.242 126 A C 1.392 178.964 177.584 -0.021 0.000 1.077 126 A CA 1.394 53.415 52.037 -0.028 0.000 0.781 126 A CB 0.515 19.502 19.000 -0.021 0.000 1.020 126 A HN 0.539 nan 8.150 nan 0.000 0.494 127 T N 0.615 115.146 114.554 -0.038 0.000 3.042 127 T HA 0.198 4.548 4.350 -0.000 0.000 0.245 127 T C 0.622 175.305 174.700 -0.028 0.000 1.029 127 T CA 1.167 63.249 62.100 -0.031 0.000 1.120 127 T CB -0.103 68.737 68.868 -0.047 0.000 0.917 127 T HN 0.909 nan 8.240 nan 0.000 0.467 128 R N -0.823 119.648 120.500 -0.048 0.000 2.741 128 R HA 0.711 5.051 4.340 -0.000 0.000 0.276 128 R C -2.317 173.931 176.300 -0.085 0.000 1.028 128 R CA -0.914 55.152 56.100 -0.057 0.000 0.865 128 R CB 1.109 31.394 30.300 -0.024 0.000 1.268 128 R HN -0.071 nan 8.270 nan 0.000 0.475 129 V N 1.572 121.405 119.914 -0.134 0.000 2.876 129 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 129 V C -0.639 175.418 176.094 -0.061 0.000 1.085 129 V CA -0.776 61.438 62.300 -0.142 0.000 0.945 129 V CB 2.147 33.746 31.823 -0.373 0.000 1.017 129 V HN 0.593 nan 8.190 nan 0.000 0.428 130 I N 3.202 123.786 120.570 0.023 0.000 2.447 130 I HA 0.804 4.974 4.170 -0.000 0.000 0.287 130 I C -0.002 176.176 176.117 0.102 0.000 1.023 130 I CA -0.420 60.931 61.300 0.085 0.000 1.083 130 I CB 1.852 39.933 38.000 0.135 0.000 1.245 130 I HN 0.733 nan 8.210 nan 0.000 0.434 131 A N 6.083 128.973 122.820 0.116 0.000 2.479 131 A HA 0.911 5.231 4.320 -0.000 0.000 0.296 131 A C -1.748 175.994 177.584 0.263 0.000 1.121 131 A CA -0.551 51.578 52.037 0.153 0.000 0.743 131 A CB 2.057 21.084 19.000 0.045 0.000 1.323 131 A HN 0.553 nan 8.150 nan 0.000 0.415 132 L N 0.888 122.285 121.223 0.291 0.000 2.376 132 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 132 L C -0.993 176.132 176.870 0.425 0.000 0.987 132 L CA 0.125 55.165 54.840 0.333 0.000 0.828 132 L CB 1.136 43.373 42.059 0.298 0.000 1.249 132 L HN 0.768 nan 8.230 nan 0.000 0.409 133 D N 4.465 125.110 120.400 0.409 0.000 3.091 133 D HA -0.223 4.417 4.640 -0.000 0.000 0.215 133 D C -0.279 176.307 176.300 0.476 0.000 1.214 133 D CA 1.039 55.294 54.000 0.424 0.000 0.870 133 D CB -0.449 40.493 40.800 0.236 0.000 0.874 133 D HN 0.423 nan 8.370 nan 0.000 0.393 134 L N 0.868 122.324 121.223 0.388 0.000 2.439 134 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 134 L C 2.219 179.190 176.870 0.168 0.000 1.179 134 L CA -0.549 54.332 54.840 0.068 0.000 0.828 134 L CB 0.448 42.319 42.059 -0.313 0.000 1.106 134 L HN 0.290 nan 8.230 nan 0.000 0.467 135 H N 2.010 121.118 119.070 0.064 0.000 2.422 135 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 135 H C 0.219 175.578 175.328 0.051 0.000 1.098 135 H CA 1.214 57.318 56.048 0.094 0.000 1.315 135 H CB 0.323 30.143 29.762 0.098 0.000 1.382 135 H HN 0.621 nan 8.280 nan 0.000 0.523 136 A N 0.232 123.020 122.820 -0.054 0.000 2.353 136 A HA 0.366 4.686 4.320 -0.000 0.000 0.299 136 A C -1.896 175.600 177.584 -0.145 0.000 1.089 136 A CA -1.279 50.668 52.037 -0.151 0.000 0.736 136 A CB 1.276 20.192 19.000 -0.139 0.000 1.195 136 A HN 0.188 nan 8.150 nan 0.000 0.447 137 P HA -0.207 nan 4.420 nan 0.000 0.221 137 P C 0.773 177.970 177.300 -0.171 0.000 1.145 137 P CA 1.171 64.241 63.100 -0.050 0.000 0.795 137 P CB 0.241 31.947 31.700 0.009 0.000 0.775 138 Q N -0.734 118.933 119.800 -0.222 0.000 2.444 138 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 138 Q C 2.047 177.679 176.000 -0.612 0.000 0.948 138 Q CA 0.414 56.036 55.803 -0.302 0.000 0.946 138 Q CB -0.923 27.681 28.738 -0.222 0.000 1.027 138 Q HN 0.352 nan 8.270 nan 0.000 0.513 139 I N 1.084 121.244 120.570 -0.684 0.000 2.454 139 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 139 I C 2.596 178.374 176.117 -0.566 0.000 1.156 139 I CA 1.043 61.726 61.300 -1.029 0.000 1.433 139 I CB -0.245 37.420 38.000 -0.557 0.000 1.082 139 I HN 0.255 nan 8.210 nan 0.000 0.432 140 Q N 0.952 120.540 119.800 -0.353 0.000 2.217 140 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 140 Q C 2.032 178.034 176.000 0.004 0.000 0.988 140 Q CA 1.805 57.521 55.803 -0.145 0.000 0.878 140 Q CB -0.243 28.390 28.738 -0.174 0.000 0.909 140 Q HN 0.598 nan 8.270 nan 0.000 0.424 141 G N -1.371 107.354 108.800 -0.125 0.000 2.920 141 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 141 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 141 G C 0.531 175.528 174.900 0.160 0.000 1.159 141 G CA -0.216 44.886 45.100 0.003 0.000 0.784 141 G HN 0.257 nan 8.290 nan 0.000 0.535 142 F N 0.163 120.122 119.950 0.016 0.000 2.748 142 F HA 0.397 4.923 4.527 -0.000 0.000 0.299 142 F C 0.608 176.238 175.800 -0.284 0.000 1.154 142 F CA -1.245 56.666 58.000 -0.148 0.000 1.446 142 F CB -0.462 38.392 39.000 -0.243 0.000 1.112 142 F HN -0.053 nan 8.300 nan 0.000 0.584 143 F N -0.211 119.838 119.950 0.164 0.000 2.497 143 F HA 0.318 4.845 4.527 -0.000 0.000 0.331 143 F C 1.237 177.069 175.800 0.052 0.000 1.060 143 F CA -0.654 57.396 58.000 0.083 0.000 0.989 143 F CB 0.824 39.856 39.000 0.053 0.000 1.245 143 F HN -0.274 nan 8.300 nan 0.000 0.486 144 D N 0.824 121.371 120.400 0.245 0.000 2.500 144 D HA 0.166 4.806 4.640 -0.000 0.000 0.217 144 D C 0.074 176.446 176.300 0.121 0.000 1.159 144 D CA 0.405 54.490 54.000 0.141 0.000 0.828 144 D CB 0.690 41.540 40.800 0.082 0.000 1.039 144 D HN 0.325 nan 8.370 nan 0.000 0.512 145 I N -1.207 119.456 120.570 0.155 0.000 2.664 145 I HA 0.528 4.698 4.170 -0.000 0.000 0.308 145 I C -2.565 173.582 176.117 0.049 0.000 0.984 145 I CA -2.337 59.014 61.300 0.084 0.000 1.213 145 I CB 0.762 38.807 38.000 0.074 0.000 1.379 145 I HN -0.410 nan 8.210 nan 0.000 0.501 146 P HA 0.304 nan 4.420 nan 0.000 0.269 146 P C -0.822 176.445 177.300 -0.055 0.000 1.209 146 P CA 0.047 63.150 63.100 0.005 0.000 0.776 146 P CB 0.676 32.388 31.700 0.020 0.000 0.876 147 I N 1.539 122.075 120.570 -0.055 0.000 2.610 147 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 147 I C -1.570 174.537 176.117 -0.017 0.000 1.163 147 I CA -0.695 60.534 61.300 -0.119 0.000 1.044 147 I CB 1.829 39.648 38.000 -0.300 0.000 1.251 147 I HN 0.125 nan 8.210 nan 0.000 0.424 148 D N 6.483 126.913 120.400 0.050 0.000 2.233 148 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 148 D C -1.029 175.371 176.300 0.166 0.000 1.074 148 D CA 0.105 54.214 54.000 0.181 0.000 0.838 148 D CB 1.492 42.458 40.800 0.278 0.000 1.124 148 D HN 0.570 nan 8.370 nan 0.000 0.475 149 H N 3.170 122.187 119.070 -0.089 0.000 2.595 149 H HA 0.355 4.911 4.556 -0.000 0.000 0.313 149 H C -0.472 174.818 175.328 -0.062 0.000 1.023 149 H CA -0.755 55.221 56.048 -0.119 0.000 1.218 149 H CB 0.727 30.348 29.762 -0.235 0.000 1.403 149 H HN 0.204 nan 8.280 nan 0.000 0.477 150 L N 5.338 126.674 121.223 0.189 0.000 2.305 150 L HA 0.243 4.583 4.340 -0.000 0.000 0.281 150 L C 0.152 177.002 176.870 -0.033 0.000 1.085 150 L CA -0.568 54.359 54.840 0.145 0.000 0.813 150 L CB 1.195 43.367 42.059 0.189 0.000 1.157 150 L HN 0.552 nan 8.230 nan 0.000 0.436 151 M N 1.579 121.145 119.600 -0.057 0.000 2.288 151 M HA 0.242 4.722 4.480 -0.000 0.000 0.334 151 M C 0.989 177.291 176.300 0.003 0.000 1.150 151 M CA -0.035 55.208 55.300 -0.095 0.000 1.118 151 M CB 1.405 33.959 32.600 -0.077 0.000 1.501 151 M HN 0.741 nan 8.290 nan 0.000 0.462 152 G N 1.022 109.824 108.800 0.003 0.000 3.062 152 G HA2 0.225 4.184 3.960 -0.000 0.000 0.228 152 G HA3 0.225 4.184 3.960 -0.000 0.000 0.228 152 G C 1.158 176.067 174.900 0.016 0.000 1.094 152 G CA -0.064 45.044 45.100 0.013 0.000 0.782 152 G HN 0.514 nan 8.290 nan 0.000 0.541 153 V N 1.942 121.866 119.914 0.016 0.000 2.287 153 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 153 V C 0.400 176.523 176.094 0.048 0.000 1.053 153 V CA 2.276 64.597 62.300 0.035 0.000 1.027 153 V CB -0.998 30.840 31.823 0.027 0.000 0.646 153 V HN 0.203 nan 8.190 nan 0.000 0.447 154 P HA -0.210 nan 4.420 nan 0.000 0.218 154 P C 1.765 179.093 177.300 0.046 0.000 1.154 154 P CA 1.766 64.891 63.100 0.041 0.000 0.872 154 P CB -0.095 31.627 31.700 0.036 0.000 0.790 155 I N -1.697 118.897 120.570 0.039 0.000 2.179 155 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 155 I C 2.238 178.377 176.117 0.037 0.000 1.088 155 I CA 1.492 62.808 61.300 0.028 0.000 1.357 155 I CB -0.750 37.255 38.000 0.008 0.000 1.051 155 I HN -0.076 nan 8.210 nan 0.000 0.409 156 L N 0.397 121.657 121.223 0.061 0.000 2.093 156 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 156 L C 2.763 179.782 176.870 0.248 0.000 1.085 156 L CA 1.294 56.205 54.840 0.117 0.000 0.755 156 L CB -1.349 40.827 42.059 0.195 0.000 0.904 156 L HN 0.290 nan 8.230 nan 0.000 0.435 157 G N 0.314 109.232 108.800 0.197 0.000 2.491 157 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 157 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 157 G C 1.446 176.442 174.900 0.161 0.000 1.180 157 G CA 1.096 46.310 45.100 0.190 0.000 0.774 157 G HN 0.476 nan 8.290 nan 0.000 0.562 158 E N -0.828 119.429 120.200 0.094 0.000 2.118 158 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 158 E C 2.059 178.683 176.600 0.039 0.000 0.992 158 E CA 1.172 57.603 56.400 0.053 0.000 0.804 158 E CB -0.344 29.377 29.700 0.034 0.000 0.741 158 E HN 0.560 nan 8.360 nan 0.000 0.458 159 Y N 0.131 120.357 120.300 -0.124 0.000 2.089 159 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 159 Y C 1.734 177.473 175.900 -0.267 0.000 1.139 159 Y CA 2.041 59.987 58.100 -0.256 0.000 1.123 159 Y CB -0.631 37.557 38.460 -0.453 0.000 0.980 159 Y HN 0.047 nan 8.280 nan 0.000 0.493 160 F N 1.049 120.976 119.950 -0.039 0.000 2.126 160 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 160 F C 2.632 178.308 175.800 -0.207 0.000 1.096 160 F CA 1.926 59.806 58.000 -0.200 0.000 1.255 160 F CB -1.003 37.944 39.000 -0.089 0.000 0.997 160 F HN 0.231 nan 8.300 nan 0.000 0.479 161 E N 0.166 120.397 120.200 0.051 0.000 2.097 161 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 161 E C 2.371 178.928 176.600 -0.072 0.000 1.000 161 E CA 1.328 57.724 56.400 -0.007 0.000 0.804 161 E CB -0.627 29.075 29.700 0.004 0.000 0.740 161 E HN 0.369 nan 8.360 nan 0.000 0.454 162 G N 0.001 108.727 108.800 -0.123 0.000 2.848 162 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.208 162 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.208 162 G C 1.398 176.175 174.900 -0.205 0.000 1.152 162 G CA 0.171 45.183 45.100 -0.146 0.000 0.789 162 G HN 0.119 nan 8.290 nan 0.000 0.531 163 K N 0.181 120.429 120.400 -0.252 0.000 2.361 163 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 163 K C 0.997 177.507 176.600 -0.149 0.000 1.039 163 K CA 0.055 56.181 56.287 -0.270 0.000 1.001 163 K CB 0.126 32.425 32.500 -0.335 0.000 0.795 163 K HN 0.066 nan 8.250 nan 0.000 0.495 164 N N 0.686 119.321 118.700 -0.109 0.000 2.735 164 N HA -0.188 4.551 4.740 -0.000 0.000 0.248 164 N C -1.016 174.460 175.510 -0.057 0.000 1.083 164 N CA 0.777 53.785 53.050 -0.070 0.000 0.703 164 N CB -1.480 36.972 38.487 -0.060 0.000 1.005 164 N HN 0.174 nan 8.380 nan 0.000 0.550 165 L N 0.243 121.427 121.223 -0.065 0.000 2.476 165 L HA 0.229 4.569 4.340 -0.000 0.000 0.255 165 L C 1.119 177.969 176.870 -0.033 0.000 1.218 165 L CA 0.064 54.874 54.840 -0.049 0.000 0.819 165 L CB 0.402 42.415 42.059 -0.077 0.000 1.119 165 L HN 0.232 nan 8.230 nan 0.000 0.485 166 E N -0.435 119.755 120.200 -0.017 0.000 2.314 166 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 166 E C -1.398 175.198 176.600 -0.007 0.000 0.884 166 E CA -0.850 55.542 56.400 -0.013 0.000 0.753 166 E CB 1.995 31.690 29.700 -0.008 0.000 1.213 166 E HN 0.525 nan 8.360 nan 0.000 0.432 167 D N 1.633 122.027 120.400 -0.010 0.000 2.990 167 D HA -0.132 4.508 4.640 -0.000 0.000 0.245 167 D C -0.400 175.894 176.300 -0.009 0.000 1.120 167 D CA 0.893 54.889 54.000 -0.007 0.000 0.838 167 D CB -0.596 40.204 40.800 0.000 0.000 1.000 167 D HN 0.551 nan 8.370 nan 0.000 0.420 168 I N -1.806 118.750 120.570 -0.023 0.000 2.648 168 I HA 0.774 4.944 4.170 -0.000 0.000 0.304 168 I C -0.878 175.215 176.117 -0.039 0.000 1.009 168 I CA -0.662 60.617 61.300 -0.035 0.000 1.114 168 I CB 2.267 40.227 38.000 -0.068 0.000 1.293 168 I HN -0.077 nan 8.210 nan 0.000 0.449 169 V N 6.626 126.515 119.914 -0.042 0.000 2.760 169 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 169 V C -0.789 175.270 176.094 -0.058 0.000 1.077 169 V CA -0.691 61.584 62.300 -0.041 0.000 0.910 169 V CB 2.066 33.873 31.823 -0.026 0.000 1.008 169 V HN 0.620 nan 8.190 nan 0.000 0.424 170 I N 6.802 127.335 120.570 -0.061 0.000 2.396 170 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 170 I C 0.041 176.129 176.117 -0.048 0.000 0.999 170 I CA -0.236 61.021 61.300 -0.071 0.000 1.310 170 I CB 1.375 39.334 38.000 -0.068 0.000 1.404 170 I HN 0.350 nan 8.210 nan 0.000 0.496 171 V N 4.694 124.582 119.914 -0.044 0.000 2.540 171 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 171 V C 0.185 176.265 176.094 -0.024 0.000 1.035 171 V CA -0.709 61.573 62.300 -0.031 0.000 0.873 171 V CB 1.936 33.745 31.823 -0.024 0.000 0.992 171 V HN 0.824 nan 8.190 nan 0.000 0.428 172 S N 5.479 121.162 115.700 -0.027 0.000 2.410 172 S HA 0.409 4.879 4.470 -0.000 0.000 0.304 172 S C -1.560 173.025 174.600 -0.025 0.000 1.095 172 S CA -1.451 56.737 58.200 -0.020 0.000 1.089 172 S CB 1.381 64.564 63.200 -0.029 0.000 0.968 172 S HN 0.575 nan 8.310 nan 0.000 0.480 173 P HA -0.031 nan 4.420 nan 0.000 0.219 173 P C -0.287 177.013 177.300 -0.000 0.000 1.146 173 P CA 1.261 64.365 63.100 0.007 0.000 0.808 173 P CB 0.014 31.734 31.700 0.033 0.000 0.779 174 D N -4.887 115.512 120.400 -0.000 0.000 2.664 174 D HA 0.093 4.733 4.640 -0.000 0.000 0.292 174 D C 0.400 176.686 176.300 -0.024 0.000 1.214 174 D CA -0.748 53.260 54.000 0.013 0.000 0.932 174 D CB -0.287 40.589 40.800 0.128 0.000 1.420 174 D HN -0.097 nan 8.370 nan 0.000 0.471 175 H N -1.019 118.070 119.070 0.031 0.000 2.518 175 H HA 0.207 4.763 4.556 -0.000 0.000 0.289 175 H C 1.816 177.157 175.328 0.022 0.000 1.051 175 H CA 1.770 57.833 56.048 0.024 0.000 1.280 175 H CB 0.017 29.793 29.762 0.024 0.000 1.380 175 H HN 0.550 nan 8.280 nan 0.000 0.566 176 G N -0.725 108.160 108.800 0.141 0.000 2.796 176 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.210 176 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.210 176 G C 1.843 176.769 174.900 0.043 0.000 1.146 176 G CA 0.391 45.538 45.100 0.078 0.000 0.779 176 G HN 0.488 nan 8.290 nan 0.000 0.535 177 G N 0.671 109.500 108.800 0.049 0.000 2.650 177 G HA2 0.007 3.966 3.960 -0.000 0.000 0.214 177 G HA3 0.007 3.966 3.960 -0.000 0.000 0.214 177 G C 1.599 176.507 174.900 0.013 0.000 1.136 177 G CA 0.815 45.935 45.100 0.034 0.000 0.789 177 G HN 0.235 nan 8.290 nan 0.000 0.536 178 V N 1.377 121.294 119.914 0.005 0.000 2.370 178 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 178 V C 3.114 179.206 176.094 -0.004 0.000 1.068 178 V CA 2.459 64.757 62.300 -0.005 0.000 1.061 178 V CB -0.920 30.900 31.823 -0.005 0.000 0.656 178 V HN 0.414 nan 8.190 nan 0.000 0.455 179 T N -0.367 114.186 114.554 -0.002 0.000 2.701 179 T HA -0.230 4.120 4.350 -0.000 0.000 0.263 179 T C 2.014 176.712 174.700 -0.004 0.000 1.040 179 T CA 1.771 63.868 62.100 -0.006 0.000 1.147 179 T CB -0.286 68.576 68.868 -0.010 0.000 0.865 179 T HN 0.443 nan 8.240 nan 0.000 0.426 180 R N 1.411 121.911 120.500 0.001 0.000 2.091 180 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 180 R C 2.503 178.805 176.300 0.003 0.000 1.136 180 R CA 1.605 57.709 56.100 0.007 0.000 0.959 180 R CB -0.630 29.683 30.300 0.022 0.000 0.856 180 R HN 0.355 nan 8.270 nan 0.000 0.437 181 A N 0.852 123.672 122.820 -0.001 0.000 1.940 181 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 181 A C 2.244 179.819 177.584 -0.015 0.000 1.176 181 A CA 1.533 53.564 52.037 -0.011 0.000 0.631 181 A CB -0.652 18.339 19.000 -0.016 0.000 0.814 181 A HN 0.419 nan 8.150 nan 0.000 0.446 182 R N -0.068 120.425 120.500 -0.011 0.000 2.073 182 R HA -0.139 4.200 4.340 -0.000 0.000 0.234 182 R C 2.124 178.419 176.300 -0.010 0.000 1.134 182 R CA 1.789 57.882 56.100 -0.012 0.000 0.952 182 R CB -0.291 30.004 30.300 -0.010 0.000 0.850 182 R HN 0.542 nan 8.270 nan 0.000 0.433 183 K N 0.313 120.709 120.400 -0.007 0.000 2.059 183 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 183 K C 2.107 178.707 176.600 0.000 0.000 1.050 183 K CA 1.608 57.893 56.287 -0.003 0.000 0.927 183 K CB -0.298 32.200 32.500 -0.003 0.000 0.714 183 K HN 0.127 nan 8.250 nan 0.000 0.447 184 L N 0.694 121.917 121.223 -0.001 0.000 2.109 184 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 184 L C 2.200 179.059 176.870 -0.017 0.000 1.086 184 L CA 1.481 56.320 54.840 -0.001 0.000 0.760 184 L CB -0.458 41.595 42.059 -0.009 0.000 0.910 184 L HN 0.116 nan 8.230 nan 0.000 0.437 185 A N -0.862 121.944 122.820 -0.024 0.000 1.933 185 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 185 A C 2.028 179.600 177.584 -0.020 0.000 1.175 185 A CA 1.936 53.956 52.037 -0.029 0.000 0.628 185 A CB -0.751 18.233 19.000 -0.027 0.000 0.814 185 A HN 0.490 nan 8.150 nan 0.000 0.444 186 D N -0.760 119.632 120.400 -0.013 0.000 2.077 186 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 186 D C 2.064 178.360 176.300 -0.007 0.000 0.986 186 D CA 0.795 54.789 54.000 -0.010 0.000 0.829 186 D CB -0.325 40.471 40.800 -0.007 0.000 0.983 186 D HN 0.146 nan 8.370 nan 0.000 0.453 187 R N 0.194 120.693 120.500 -0.001 0.000 2.261 187 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 187 R C 0.907 177.209 176.300 0.004 0.000 1.141 187 R CA 0.599 56.702 56.100 0.005 0.000 1.001 187 R CB -0.170 30.141 30.300 0.017 0.000 0.866 187 R HN 0.185 nan 8.270 nan 0.000 0.468 188 L N 0.306 121.526 121.223 -0.005 0.000 2.966 188 L HA 0.186 4.526 4.340 -0.000 0.000 0.262 188 L C 0.147 177.006 176.870 -0.019 0.000 1.165 188 L CA 0.124 54.957 54.840 -0.011 0.000 0.978 188 L CB 0.357 42.404 42.059 -0.021 0.000 1.337 188 L HN -0.087 nan 8.230 nan 0.000 0.563 189 K N -0.444 119.946 120.400 -0.017 0.000 3.096 189 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 189 K C 0.150 176.737 176.600 -0.022 0.000 1.043 189 K CA 0.909 57.185 56.287 -0.017 0.000 0.758 189 K CB -1.978 30.513 32.500 -0.016 0.000 1.260 189 K HN 0.301 nan 8.250 nan 0.000 0.481 190 A N 0.673 123.477 122.820 -0.027 0.000 2.350 190 A HA 0.851 5.170 4.320 -0.000 0.000 0.318 190 A C -2.183 175.384 177.584 -0.028 0.000 1.132 190 A CA -1.231 50.787 52.037 -0.031 0.000 0.811 190 A CB 1.349 20.322 19.000 -0.045 0.000 1.313 190 A HN 0.034 nan 8.150 nan 0.000 0.454 191 P HA 0.584 nan 4.420 nan 0.000 0.280 191 P C -0.804 176.479 177.300 -0.027 0.000 1.272 191 P CA -0.217 62.870 63.100 -0.023 0.000 0.819 191 P CB 1.028 32.717 31.700 -0.020 0.000 1.122 192 I N -3.153 117.403 120.570 -0.024 0.000 2.846 192 I HA 0.894 5.064 4.170 -0.000 0.000 0.307 192 I C -1.266 174.836 176.117 -0.026 0.000 1.053 192 I CA -1.381 59.902 61.300 -0.027 0.000 1.050 192 I CB 2.244 40.229 38.000 -0.025 0.000 1.239 192 I HN 0.409 nan 8.210 nan 0.000 0.439 193 A N 5.233 128.035 122.820 -0.030 0.000 2.572 193 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 193 A C -0.990 176.570 177.584 -0.040 0.000 1.072 193 A CA -0.672 51.346 52.037 -0.031 0.000 0.691 193 A CB 1.849 20.833 19.000 -0.026 0.000 1.291 193 A HN 1.026 nan 8.150 nan 0.000 0.404 194 I N -1.019 119.519 120.570 -0.053 0.000 3.042 194 I HA 0.701 4.871 4.170 -0.000 0.000 0.310 194 I C -1.388 174.677 176.117 -0.086 0.000 1.117 194 I CA -1.203 60.050 61.300 -0.079 0.000 1.003 194 I CB 1.798 39.728 38.000 -0.117 0.000 1.228 194 I HN 0.383 nan 8.210 nan 0.000 0.443 195 I N 3.428 123.937 120.570 -0.101 0.000 2.291 195 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 195 I C -0.311 175.720 176.117 -0.143 0.000 1.050 195 I CA 0.198 61.450 61.300 -0.080 0.000 1.245 195 I CB 0.248 38.223 38.000 -0.041 0.000 1.405 195 I HN 0.601 nan 8.210 nan 0.000 0.478 196 D N 7.427 127.760 120.400 -0.111 0.000 2.508 196 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 196 D C 0.240 176.564 176.300 0.039 0.000 1.171 196 D CA -0.054 53.888 54.000 -0.097 0.000 1.006 196 D CB 0.388 41.177 40.800 -0.019 0.000 1.073 196 D HN 0.208 nan 8.370 nan 0.000 0.513 197 K N 4.606 125.063 120.400 0.096 0.000 2.250 197 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 197 K C -0.381 176.310 176.600 0.153 0.000 1.098 197 K CA -0.249 56.105 56.287 0.112 0.000 0.916 197 K CB 0.342 32.894 32.500 0.086 0.000 1.209 197 K HN 0.415 nan 8.250 nan 0.000 0.461 209 N N 2.923 121.633 118.700 0.015 0.000 2.484 209 N HA 0.684 5.424 4.740 -0.000 0.000 0.269 209 N C -1.863 173.642 175.510 -0.008 0.000 1.237 209 N CA -0.622 52.431 53.050 0.006 0.000 0.838 209 N CB 1.883 40.377 38.487 0.011 0.000 1.593 209 N HN 0.444 nan 8.380 nan 0.000 0.485 210 I N 0.874 121.438 120.570 -0.009 0.000 2.396 210 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 210 I C -0.523 175.584 176.117 -0.017 0.000 0.999 210 I CA -0.618 60.673 61.300 -0.016 0.000 1.310 210 I CB 1.378 39.371 38.000 -0.011 0.000 1.404 210 I HN 0.241 nan 8.210 nan 0.000 0.496 211 V N 5.549 125.447 119.914 -0.026 0.000 2.325 211 V HA 0.889 5.008 4.120 -0.000 0.000 0.280 211 V C 0.206 176.286 176.094 -0.022 0.000 1.016 211 V CA -0.255 62.031 62.300 -0.023 0.000 0.818 211 V CB 0.417 32.221 31.823 -0.032 0.000 1.019 211 V HN 1.056 nan 8.190 nan 0.000 0.434 212 G N 3.801 112.592 108.800 -0.015 0.000 2.375 212 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.663 212 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.663 212 G C -1.090 173.803 174.900 -0.012 0.000 1.391 212 G CA -0.875 44.216 45.100 -0.014 0.000 0.949 212 G HN 0.774 nan 8.290 nan 0.000 0.646 213 N N -0.576 118.118 118.700 -0.010 0.000 2.513 213 N HA 0.536 5.276 4.740 -0.000 0.000 0.268 213 N C 0.989 176.493 175.510 -0.009 0.000 1.180 213 N CA 0.435 53.480 53.050 -0.008 0.000 0.948 213 N CB 0.726 39.208 38.487 -0.007 0.000 1.083 213 N HN 1.348 nan 8.380 nan 0.000 0.455 214 I N -1.667 118.899 120.570 -0.007 0.000 4.461 214 I HA 0.388 4.558 4.170 -0.000 0.000 0.364 214 I C -0.171 175.944 176.117 -0.003 0.000 1.246 214 I CA -0.476 60.820 61.300 -0.006 0.000 1.230 214 I CB -0.406 37.589 38.000 -0.007 0.000 1.929 214 I HN 0.319 nan 8.210 nan 0.000 0.660 215 E N 2.207 122.406 120.200 -0.002 0.000 2.414 215 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 215 E C 1.543 178.144 176.600 0.002 0.000 1.000 215 E CA 1.325 57.725 56.400 -0.000 0.000 0.914 215 E CB 0.448 30.148 29.700 -0.001 0.000 0.948 215 E HN 0.532 nan 8.360 nan 0.000 0.444 216 G N 3.519 112.322 108.800 0.004 0.000 2.225 216 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.272 216 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.272 216 G C 0.055 174.961 174.900 0.010 0.000 0.996 216 G CA 0.947 46.051 45.100 0.007 0.000 0.710 216 G HN 0.452 nan 8.290 nan 0.000 0.522 217 K N -0.210 120.196 120.400 0.009 0.000 2.090 217 K HA 0.486 4.806 4.320 -0.000 0.000 0.249 217 K C 0.052 176.668 176.600 0.026 0.000 0.995 217 K CA -0.296 55.998 56.287 0.012 0.000 0.914 217 K CB 0.770 33.272 32.500 0.003 0.000 1.057 217 K HN 0.041 nan 8.250 nan 0.000 0.462 218 T N 1.567 116.143 114.554 0.036 0.000 2.727 218 T HA 0.321 4.670 4.350 -0.000 0.000 0.298 218 T C -0.461 174.274 174.700 0.058 0.000 0.942 218 T CA -0.509 61.640 62.100 0.081 0.000 0.997 218 T CB 0.776 69.701 68.868 0.095 0.000 0.917 218 T HN 0.581 nan 8.240 nan 0.000 0.487 219 A N 4.343 127.204 122.820 0.068 0.000 2.312 219 A HA 0.791 5.111 4.320 -0.000 0.000 0.326 219 A C -0.234 177.376 177.584 0.044 0.000 1.172 219 A CA -0.748 51.306 52.037 0.028 0.000 0.821 219 A CB 0.468 19.475 19.000 0.012 0.000 1.166 219 A HN 0.867 nan 8.150 nan 0.000 0.493 220 I N 2.828 123.373 120.570 -0.043 0.000 2.382 220 I HA 0.259 4.428 4.170 -0.000 0.000 0.286 220 I C -0.654 175.423 176.117 -0.065 0.000 1.002 220 I CA -0.238 61.001 61.300 -0.101 0.000 1.135 220 I CB 1.450 39.218 38.000 -0.385 0.000 1.288 220 I HN 0.508 nan 8.210 nan 0.000 0.448 221 L N 7.082 128.302 121.223 -0.004 0.000 2.312 221 L HA 0.559 4.898 4.340 -0.000 0.000 0.281 221 L C -0.395 176.488 176.870 0.021 0.000 1.070 221 L CA -0.371 54.475 54.840 0.009 0.000 0.805 221 L CB 1.768 43.845 42.059 0.031 0.000 1.174 221 L HN 0.538 nan 8.230 nan 0.000 0.434 222 I N 2.492 123.073 120.570 0.020 0.000 2.607 222 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 222 I C -1.770 174.377 176.117 0.051 0.000 1.129 222 I CA -0.250 61.075 61.300 0.040 0.000 1.042 222 I CB 2.112 40.125 38.000 0.022 0.000 1.242 222 I HN 0.537 nan 8.210 nan 0.000 0.421 223 D N 4.007 124.449 120.400 0.069 0.000 2.579 223 D HA 0.253 4.893 4.640 -0.000 0.000 0.257 223 D C 0.052 176.411 176.300 0.098 0.000 1.176 223 D CA -0.211 53.841 54.000 0.087 0.000 0.914 223 D CB 2.083 42.939 40.800 0.092 0.000 1.431 223 D HN 0.633 nan 8.370 nan 0.000 0.454 224 D N 0.155 120.640 120.400 0.141 0.000 2.137 224 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 224 D C 0.700 177.112 176.300 0.187 0.000 0.970 224 D CA 0.937 55.035 54.000 0.163 0.000 0.837 224 D CB 0.509 41.467 40.800 0.263 0.000 0.981 224 D HN 0.351 nan 8.370 nan 0.000 0.475 225 I N 0.200 120.890 120.570 0.200 0.000 2.608 225 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 225 I C -0.599 175.577 176.117 0.099 0.000 1.049 225 I CA -0.958 60.448 61.300 0.177 0.000 1.063 225 I CB 2.957 41.073 38.000 0.193 0.000 1.248 225 I HN -0.223 nan 8.210 nan 0.000 0.424 226 I N 4.619 125.228 120.570 0.065 0.000 2.437 226 I HA 0.162 4.332 4.170 -0.000 0.000 0.279 226 I C 0.069 176.193 176.117 0.013 0.000 1.028 226 I CA -0.118 61.207 61.300 0.041 0.000 1.142 226 I CB 1.388 39.412 38.000 0.039 0.000 1.266 226 I HN 0.633 nan 8.210 nan 0.000 0.461 227 D N 2.932 123.339 120.400 0.011 0.000 2.397 227 D HA -0.071 4.569 4.640 -0.000 0.000 0.262 227 D C 1.884 178.177 176.300 -0.012 0.000 1.323 227 D CA 1.482 55.477 54.000 -0.008 0.000 0.999 227 D CB 0.253 41.052 40.800 -0.003 0.000 0.971 227 D HN 0.462 nan 8.370 nan 0.000 0.338 228 T N -1.758 112.793 114.554 -0.005 0.000 3.160 228 T HA 0.367 4.717 4.350 -0.000 0.000 0.257 228 T C 1.298 175.996 174.700 -0.003 0.000 1.147 228 T CA 1.053 63.149 62.100 -0.007 0.000 1.064 228 T CB -0.208 68.659 68.868 -0.002 0.000 0.949 228 T HN 0.548 nan 8.240 nan 0.000 0.526 229 A N -0.021 122.801 122.820 0.004 0.000 2.945 229 A HA -0.133 4.187 4.320 -0.000 0.000 0.263 229 A C 1.770 179.361 177.584 0.011 0.000 1.293 229 A CA 1.476 53.519 52.037 0.009 0.000 0.944 229 A CB -2.402 16.598 19.000 0.000 0.000 1.093 229 A HN 0.909 nan 8.150 nan 0.000 0.786 230 G N -1.196 107.611 108.800 0.012 0.000 2.505 230 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 230 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 230 G C 1.431 176.343 174.900 0.020 0.000 1.237 230 G CA 1.946 47.054 45.100 0.014 0.000 0.802 230 G HN 0.810 nan 8.290 nan 0.000 0.549 231 T N 1.164 115.734 114.554 0.027 0.000 2.564 231 T HA -0.269 4.081 4.350 -0.000 0.000 0.264 231 T C 2.268 176.985 174.700 0.030 0.000 1.100 231 T CA 1.641 63.762 62.100 0.034 0.000 1.171 231 T CB -0.346 68.549 68.868 0.045 0.000 0.863 231 T HN 0.199 nan 8.240 nan 0.000 0.430 232 I N 0.932 121.521 120.570 0.031 0.000 2.226 232 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 232 I C 2.705 178.835 176.117 0.023 0.000 1.100 232 I CA 1.769 63.087 61.300 0.030 0.000 1.374 232 I CB -0.354 37.669 38.000 0.038 0.000 1.057 232 I HN 0.491 nan 8.210 nan 0.000 0.413 233 T N -0.310 114.255 114.554 0.018 0.000 2.674 233 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 233 T C 1.835 176.541 174.700 0.010 0.000 1.039 233 T CA 1.171 63.279 62.100 0.012 0.000 1.150 233 T CB -0.884 67.989 68.868 0.008 0.000 0.864 233 T HN 0.184 nan 8.240 nan 0.000 0.427 234 L N 1.787 123.017 121.223 0.012 0.000 2.081 234 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 234 L C 2.998 179.874 176.870 0.010 0.000 1.080 234 L CA 1.713 56.560 54.840 0.011 0.000 0.754 234 L CB -1.181 40.887 42.059 0.014 0.000 0.893 234 L HN 0.452 nan 8.230 nan 0.000 0.433 235 A N -1.093 121.734 122.820 0.013 0.000 1.855 235 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 235 A C 2.486 180.073 177.584 0.005 0.000 1.191 235 A CA 1.768 53.811 52.037 0.010 0.000 0.613 235 A CB -1.044 17.963 19.000 0.012 0.000 0.829 235 A HN 0.419 nan 8.150 nan 0.000 0.442 236 A N 0.374 123.198 122.820 0.006 0.000 1.883 236 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 236 A C 1.895 179.477 177.584 -0.003 0.000 1.186 236 A CA 2.193 54.231 52.037 0.001 0.000 0.624 236 A CB -0.941 18.059 19.000 0.000 0.000 0.822 236 A HN 0.629 nan 8.150 nan 0.000 0.444 237 N N 0.132 118.832 118.700 -0.002 0.000 2.104 237 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 237 N C 1.810 177.319 175.510 -0.002 0.000 1.024 237 N CA 1.577 54.625 53.050 -0.003 0.000 0.853 237 N CB -0.346 38.140 38.487 -0.001 0.000 1.008 237 N HN 0.499 nan 8.380 nan 0.000 0.424 238 A N 0.629 123.449 122.820 0.001 0.000 1.933 238 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 238 A C 2.131 179.714 177.584 -0.001 0.000 1.175 238 A CA 0.954 52.991 52.037 0.001 0.000 0.628 238 A CB -0.716 18.285 19.000 0.002 0.000 0.814 238 A HN 0.210 nan 8.150 nan 0.000 0.444 239 L N -0.700 120.521 121.223 -0.002 0.000 1.989 239 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 239 L C 2.591 179.459 176.870 -0.004 0.000 1.071 239 L CA 1.448 56.286 54.840 -0.003 0.000 0.749 239 L CB -0.705 41.352 42.059 -0.003 0.000 0.890 239 L HN 0.254 nan 8.230 nan 0.000 0.431 240 V N -0.371 119.539 119.914 -0.006 0.000 2.252 240 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 240 V C 2.532 178.624 176.094 -0.004 0.000 1.056 240 V CA 1.865 64.161 62.300 -0.007 0.000 1.022 240 V CB -0.541 31.276 31.823 -0.010 0.000 0.641 240 V HN 0.472 nan 8.190 nan 0.000 0.445 241 E N -0.003 120.195 120.200 -0.003 0.000 2.267 241 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 241 E C 1.461 178.061 176.600 -0.001 0.000 0.998 241 E CA 0.852 57.251 56.400 -0.001 0.000 0.830 241 E CB -0.221 29.479 29.700 -0.000 0.000 0.751 241 E HN 0.662 nan 8.360 nan 0.000 0.491 242 N N -0.552 118.148 118.700 -0.001 0.000 2.273 242 N HA 0.077 4.816 4.740 -0.000 0.000 0.231 242 N C -0.067 175.442 175.510 -0.001 0.000 1.134 242 N CA 0.371 53.420 53.050 -0.001 0.000 0.856 242 N CB 1.017 39.502 38.487 -0.002 0.000 1.068 242 N HN 0.050 nan 8.380 nan 0.000 0.510 243 G N 1.430 110.230 108.800 -0.001 0.000 2.462 243 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.283 243 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.283 243 G C -0.321 174.579 174.900 0.001 0.000 1.043 243 G CA 0.137 45.237 45.100 -0.000 0.000 1.300 243 G HN 0.410 nan 8.290 nan 0.000 0.518 244 A N 1.235 124.056 122.820 0.001 0.000 2.330 244 A HA 0.848 5.168 4.320 -0.000 0.000 0.327 244 A C 1.137 178.725 177.584 0.007 0.000 1.155 244 A CA 0.456 52.495 52.037 0.004 0.000 0.803 244 A CB 1.145 20.147 19.000 0.003 0.000 1.208 244 A HN 0.706 nan 8.150 nan 0.000 0.477 245 K N 0.945 121.354 120.400 0.014 0.000 2.015 245 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 245 K C 0.633 177.244 176.600 0.018 0.000 1.052 245 K CA 2.397 58.696 56.287 0.019 0.000 0.937 245 K CB -0.014 32.503 32.500 0.029 0.000 0.719 245 K HN 0.903 nan 8.250 nan 0.000 0.446 246 E N -2.010 118.206 120.200 0.026 0.000 2.437 246 E HA 0.354 4.704 4.350 -0.000 0.000 0.280 246 E C -1.529 175.063 176.600 -0.013 0.000 1.044 246 E CA -1.096 55.301 56.400 -0.006 0.000 0.826 246 E CB 1.761 31.465 29.700 0.007 0.000 1.358 246 E HN -0.105 nan 8.360 nan 0.000 0.459 247 V N 1.120 120.961 119.914 -0.122 0.000 2.686 247 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 247 V C -1.507 174.438 176.094 -0.248 0.000 1.065 247 V CA -0.711 61.535 62.300 -0.089 0.000 0.894 247 V CB 1.108 32.902 31.823 -0.049 0.000 1.004 247 V HN 0.622 nan 8.190 nan 0.000 0.424 248 Y N 1.772 122.096 120.300 0.040 0.000 2.549 248 Y HA 0.879 5.429 4.550 -0.000 0.000 0.339 248 Y C 0.327 176.272 175.900 0.074 0.000 1.053 248 Y CA -0.739 57.423 58.100 0.103 0.000 1.105 248 Y CB 2.327 40.896 38.460 0.182 0.000 1.258 248 Y HN 0.796 nan 8.280 nan 0.000 0.478 249 A N 0.964 123.963 122.820 0.298 0.000 2.486 249 A HA 0.830 5.150 4.320 -0.000 0.000 0.300 249 A C -1.164 176.583 177.584 0.272 0.000 1.048 249 A CA -0.646 51.514 52.037 0.204 0.000 0.696 249 A CB 0.554 19.630 19.000 0.127 0.000 1.278 249 A HN 1.085 nan 8.150 nan 0.000 0.405 250 C N 0.002 119.434 119.300 0.220 0.000 3.173 250 C HA 0.975 5.434 4.460 -0.000 0.000 0.310 250 C C -0.260 174.811 174.990 0.135 0.000 1.306 250 C CA -0.515 58.640 59.018 0.227 0.000 1.426 250 C CB 0.458 28.435 27.740 0.394 0.000 1.800 250 C HN 2.190 nan 8.230 nan 0.000 0.470 251 C N 0.246 119.604 119.300 0.097 0.000 3.306 251 C HA 0.780 5.239 4.460 -0.000 0.000 0.335 251 C C 0.938 175.927 174.990 -0.002 0.000 1.382 251 C CA 0.318 59.369 59.018 0.055 0.000 1.254 251 C CB 0.803 28.580 27.740 0.063 0.000 1.555 251 C HN 1.008 nan 8.230 nan 0.000 0.463 252 T N -0.191 114.308 114.554 -0.092 0.000 2.866 252 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 252 T C 0.417 174.968 174.700 -0.249 0.000 1.033 252 T CA 1.308 63.260 62.100 -0.246 0.000 1.145 252 T CB -0.357 68.188 68.868 -0.539 0.000 0.866 252 T HN 0.773 nan 8.240 nan 0.000 0.434 253 H N 2.459 121.565 119.070 0.060 0.000 2.690 253 H HA 0.251 4.807 4.556 -0.000 0.000 0.289 253 H C -2.521 172.752 175.328 -0.091 0.000 1.089 253 H CA -2.768 53.259 56.048 -0.034 0.000 1.299 253 H CB 0.462 30.200 29.762 -0.040 0.000 1.405 253 H HN 0.213 nan 8.280 nan 0.000 0.463 254 P HA 0.030 nan 4.420 nan 0.000 0.238 254 P C 0.929 178.169 177.300 -0.099 0.000 1.794 254 P CA -0.124 62.960 63.100 -0.027 0.000 1.088 254 P CB 0.357 32.058 31.700 0.002 0.000 1.923 255 V N 3.256 123.098 119.914 -0.119 0.000 2.453 255 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 255 V C 1.543 177.582 176.094 -0.092 0.000 1.048 255 V CA 0.611 62.819 62.300 -0.153 0.000 1.049 255 V CB -1.127 30.610 31.823 -0.143 0.000 0.672 255 V HN 0.412 nan 8.190 nan 0.000 0.457 256 L N 1.931 123.115 121.223 -0.064 0.000 4.046 256 L HA -0.201 4.139 4.340 -0.000 0.000 0.501 256 L C 0.542 177.380 176.870 -0.054 0.000 1.119 256 L CA 0.342 55.149 54.840 -0.056 0.000 0.674 256 L CB -1.880 40.137 42.059 -0.070 0.000 1.299 256 L HN 0.547 nan 8.230 nan 0.000 0.764 257 S N -0.649 115.024 115.700 -0.044 0.000 2.713 257 S HA 0.892 5.361 4.470 -0.000 0.000 0.283 257 S C 0.996 175.578 174.600 -0.031 0.000 1.161 257 S CA -0.055 58.122 58.200 -0.039 0.000 0.999 257 S CB 2.342 65.520 63.200 -0.037 0.000 1.039 257 S HN 1.202 nan 8.310 nan 0.000 0.548 258 G N 1.676 110.460 108.800 -0.028 0.000 2.583 258 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.292 258 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.292 258 G C -1.626 173.260 174.900 -0.024 0.000 1.203 258 G CA 0.103 45.190 45.100 -0.022 0.000 0.987 258 G HN 0.864 nan 8.290 nan 0.000 0.554 259 P HA 0.350 nan 4.420 nan 0.000 0.257 259 P C 1.599 178.886 177.300 -0.022 0.000 1.281 259 P CA 1.429 64.517 63.100 -0.020 0.000 0.826 259 P CB 0.046 31.737 31.700 -0.014 0.000 1.237 260 A N 1.095 123.900 122.820 -0.025 0.000 1.882 260 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 260 A C 2.300 179.863 177.584 -0.034 0.000 1.253 260 A CA 2.743 54.764 52.037 -0.027 0.000 0.664 260 A CB -1.679 17.302 19.000 -0.032 0.000 0.838 260 A HN 0.088 nan 8.150 nan 0.000 0.460 261 V N -0.133 119.752 119.914 -0.049 0.000 2.231 261 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 261 V C 2.524 178.592 176.094 -0.044 0.000 1.054 261 V CA 2.714 64.977 62.300 -0.062 0.000 1.015 261 V CB -1.180 30.595 31.823 -0.081 0.000 0.638 261 V HN 0.669 nan 8.190 nan 0.000 0.444 262 E N 0.002 120.181 120.200 -0.035 0.000 2.070 262 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 262 E C 2.358 178.946 176.600 -0.019 0.000 1.004 262 E CA 1.437 57.822 56.400 -0.026 0.000 0.805 262 E CB -0.377 29.311 29.700 -0.021 0.000 0.744 262 E HN 0.472 nan 8.360 nan 0.000 0.451 263 R N 0.004 120.494 120.500 -0.017 0.000 2.096 263 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 263 R C 2.360 178.655 176.300 -0.009 0.000 1.127 263 R CA 1.350 57.444 56.100 -0.010 0.000 0.968 263 R CB -0.356 29.940 30.300 -0.008 0.000 0.861 263 R HN 0.273 nan 8.270 nan 0.000 0.440 264 I N 0.732 121.295 120.570 -0.012 0.000 2.277 264 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 264 I C 1.657 177.770 176.117 -0.006 0.000 1.094 264 I CA 0.774 62.071 61.300 -0.005 0.000 1.393 264 I CB -0.462 37.536 38.000 -0.003 0.000 1.078 264 I HN 0.093 nan 8.210 nan 0.000 0.417 265 N N 1.562 120.254 118.700 -0.014 0.000 2.258 265 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 265 N C 1.279 176.785 175.510 -0.007 0.000 1.012 265 N CA 1.428 54.472 53.050 -0.010 0.000 0.870 265 N CB -0.495 37.981 38.487 -0.018 0.000 0.977 265 N HN 0.419 nan 8.380 nan 0.000 0.434 266 N N -0.462 118.233 118.700 -0.008 0.000 2.325 266 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 266 N C 0.466 175.972 175.510 -0.006 0.000 1.088 266 N CA -0.064 52.982 53.050 -0.007 0.000 0.879 266 N CB 0.221 38.704 38.487 -0.007 0.000 0.983 266 N HN 0.177 nan 8.380 nan 0.000 0.471 267 S N -0.664 115.033 115.700 -0.006 0.000 2.634 267 S HA 0.033 4.503 4.470 -0.000 0.000 0.254 267 S C 1.497 176.089 174.600 -0.012 0.000 1.299 267 S CA 0.243 58.440 58.200 -0.006 0.000 0.974 267 S CB 0.533 63.731 63.200 -0.002 0.000 1.001 267 S HN 0.323 nan 8.310 nan 0.000 0.584 268 T N -1.987 112.556 114.554 -0.017 0.000 3.107 268 T HA 0.282 4.632 4.350 -0.000 0.000 0.249 268 T C 0.609 175.277 174.700 -0.052 0.000 1.096 268 T CA -0.327 61.755 62.100 -0.030 0.000 1.012 268 T CB -0.881 67.971 68.868 -0.028 0.000 0.977 268 T HN 0.536 nan 8.240 nan 0.000 0.527 269 I N 2.924 123.469 120.570 -0.042 0.000 2.769 269 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 269 I C 1.837 177.894 176.117 -0.100 0.000 1.173 269 I CA 0.001 61.265 61.300 -0.061 0.000 1.389 269 I CB 0.540 38.537 38.000 -0.004 0.000 1.404 269 I HN 0.251 nan 8.210 nan 0.000 0.544 270 K N 5.575 125.833 120.400 -0.236 0.000 2.103 270 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 270 K C 0.588 177.102 176.600 -0.144 0.000 1.048 270 K CA 1.490 57.612 56.287 -0.274 0.000 0.930 270 K CB 0.266 32.415 32.500 -0.586 0.000 0.716 270 K HN 0.722 nan 8.250 nan 0.000 0.444 271 E N -0.480 119.661 120.200 -0.097 0.000 2.380 271 E HA 0.185 4.535 4.350 -0.000 0.000 0.281 271 E C -2.200 174.536 176.600 0.227 0.000 0.999 271 E CA -0.698 55.786 56.400 0.139 0.000 0.800 271 E CB 1.053 30.927 29.700 0.289 0.000 1.228 271 E HN 0.053 nan 8.360 nan 0.000 0.436 272 L N 4.229 125.583 121.223 0.219 0.000 2.305 272 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 272 L C -1.612 175.367 176.870 0.182 0.000 1.013 272 L CA -0.539 54.436 54.840 0.225 0.000 0.819 272 L CB 1.598 43.784 42.059 0.211 0.000 1.227 272 L HN 0.343 nan 8.230 nan 0.000 0.417 273 V N 6.062 126.058 119.914 0.137 0.000 2.398 273 V HA 0.786 4.906 4.120 -0.000 0.000 0.286 273 V C -0.096 175.998 176.094 0.000 0.000 1.026 273 V CA -0.299 61.961 62.300 -0.067 0.000 0.868 273 V CB 1.426 33.147 31.823 -0.170 0.000 0.982 273 V HN 0.717 nan 8.190 nan 0.000 0.443 274 V N 1.582 121.471 119.914 -0.042 0.000 3.182 274 V HA 0.944 5.064 4.120 -0.000 0.000 0.308 274 V C -0.217 175.854 176.094 -0.038 0.000 1.240 274 V CA -0.299 62.009 62.300 0.013 0.000 1.063 274 V CB 2.168 34.059 31.823 0.113 0.000 1.076 274 V HN 0.893 nan 8.190 nan 0.000 0.446 275 T N -0.684 113.860 114.554 -0.017 0.000 2.938 275 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 275 T C 0.241 174.956 174.700 0.025 0.000 1.028 275 T CA -0.072 62.017 62.100 -0.018 0.000 1.005 275 T CB 1.400 70.257 68.868 -0.019 0.000 1.157 275 T HN 1.210 nan 8.240 nan 0.000 0.550 276 N N 0.171 118.887 118.700 0.028 0.000 2.389 276 N HA 0.046 4.786 4.740 -0.000 0.000 0.237 276 N C 1.289 176.838 175.510 0.065 0.000 1.148 276 N CA 0.122 53.199 53.050 0.045 0.000 0.854 276 N CB -0.252 38.255 38.487 0.033 0.000 1.115 276 N HN 0.660 nan 8.380 nan 0.000 0.492 277 S N -0.309 115.452 115.700 0.102 0.000 2.402 277 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 277 S C 0.767 175.446 174.600 0.131 0.000 1.021 277 S CA 0.180 58.483 58.200 0.171 0.000 0.974 277 S CB -0.232 63.172 63.200 0.341 0.000 0.800 277 S HN 0.341 nan 8.310 nan 0.000 0.484 278 I N 1.668 122.276 120.570 0.064 0.000 2.433 278 I HA 0.344 4.513 4.170 -0.000 0.000 0.292 278 I C -0.088 176.024 176.117 -0.008 0.000 1.001 278 I CA -0.957 60.333 61.300 -0.017 0.000 1.119 278 I CB 1.784 39.690 38.000 -0.156 0.000 1.289 278 I HN 0.014 nan 8.210 nan 0.000 0.438 279 K N 6.234 126.629 120.400 -0.009 0.000 2.402 279 K HA 0.115 4.435 4.320 -0.000 0.000 0.285 279 K C -0.643 175.951 176.600 -0.011 0.000 1.054 279 K CA -0.430 55.857 56.287 -0.001 0.000 1.001 279 K CB 0.492 32.992 32.500 0.000 0.000 0.946 279 K HN 0.398 nan 8.250 nan 0.000 0.473 280 L N 7.725 128.946 121.223 -0.005 0.000 2.514 280 L HA 0.045 4.385 4.340 -0.000 0.000 0.280 280 L C -1.712 175.137 176.870 -0.037 0.000 1.223 280 L CA -0.936 53.887 54.840 -0.028 0.000 0.864 280 L CB 0.031 42.080 42.059 -0.018 0.000 1.118 280 L HN 0.591 nan 8.230 nan 0.000 0.494 281 P HA 0.013 nan 4.420 nan 0.000 0.265 281 P C -0.160 177.112 177.300 -0.048 0.000 1.222 281 P CA -0.011 63.059 63.100 -0.049 0.000 0.767 281 P CB 0.448 32.110 31.700 -0.063 0.000 0.801 282 E N 2.710 122.893 120.200 -0.028 0.000 2.153 282 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 282 E C 1.384 177.967 176.600 -0.027 0.000 0.988 282 E CA 0.968 57.355 56.400 -0.022 0.000 0.811 282 E CB 0.104 29.798 29.700 -0.010 0.000 0.746 282 E HN 0.647 nan 8.360 nan 0.000 0.466 283 E N 1.647 121.829 120.200 -0.030 0.000 2.479 283 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 283 E C -0.126 176.451 176.600 -0.039 0.000 1.049 283 E CA 0.287 56.670 56.400 -0.029 0.000 0.870 283 E CB 0.154 29.840 29.700 -0.023 0.000 0.944 283 E HN 0.043 nan 8.360 nan 0.000 0.492 284 K N 1.231 121.597 120.400 -0.056 0.000 2.553 284 K HA 0.279 4.599 4.320 -0.000 0.000 0.250 284 K C -1.283 175.253 176.600 -0.107 0.000 0.953 284 K CA -0.852 55.394 56.287 -0.069 0.000 0.800 284 K CB 1.801 34.262 32.500 -0.065 0.000 1.243 284 K HN -0.080 nan 8.250 nan 0.000 0.435 285 K N 2.338 122.676 120.400 -0.104 0.000 2.244 285 K HA 0.465 4.785 4.320 -0.000 0.000 0.260 285 K C -0.443 176.059 176.600 -0.164 0.000 0.951 285 K CA -0.528 55.666 56.287 -0.154 0.000 0.826 285 K CB 0.902 33.347 32.500 -0.093 0.000 1.108 285 K HN 0.394 nan 8.250 nan 0.000 0.433 286 I N 2.621 123.013 120.570 -0.296 0.000 2.779 286 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 286 I C 1.264 177.338 176.117 -0.072 0.000 1.134 286 I CA -0.059 61.108 61.300 -0.222 0.000 1.398 286 I CB 0.628 38.391 38.000 -0.396 0.000 1.404 286 I HN 0.744 nan 8.210 nan 0.000 0.587 287 E N 3.533 123.739 120.200 0.010 0.000 2.048 287 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 287 E C 0.280 176.956 176.600 0.128 0.000 0.956 287 E CA 0.413 56.848 56.400 0.058 0.000 0.846 287 E CB 0.059 29.778 29.700 0.033 0.000 0.827 287 E HN 0.425 nan 8.360 nan 0.000 0.466 288 R N 0.967 121.537 120.500 0.117 0.000 2.309 288 R HA 0.249 4.589 4.340 -0.000 0.000 0.331 288 R C -0.643 175.800 176.300 0.239 0.000 1.116 288 R CA 0.048 56.230 56.100 0.136 0.000 0.970 288 R CB -0.376 29.973 30.300 0.082 0.000 1.024 288 R HN 0.095 nan 8.270 nan 0.000 0.472 289 F N 0.612 120.576 119.950 0.025 0.000 2.678 289 F HA 0.599 5.126 4.527 -0.000 0.000 0.308 289 F C -1.718 174.072 175.800 -0.016 0.000 1.118 289 F CA -1.194 56.812 58.000 0.010 0.000 0.959 289 F CB 1.745 40.744 39.000 -0.003 0.000 1.305 289 F HN 0.074 nan 8.300 nan 0.000 0.443 290 K N 3.595 123.466 120.400 -0.882 0.000 2.535 290 K HA 0.345 4.665 4.320 -0.000 0.000 0.250 290 K C -1.897 174.152 176.600 -0.918 0.000 0.948 290 K CA -0.450 55.267 56.287 -0.950 0.000 0.796 290 K CB 1.888 34.027 32.500 -0.601 0.000 1.216 290 K HN 0.849 nan 8.250 nan 0.000 0.432 291 Q N 5.742 125.043 119.800 -0.831 0.000 2.333 291 Q HA 0.475 4.815 4.340 -0.000 0.000 0.265 291 Q C -1.119 174.714 176.000 -0.277 0.000 0.989 291 Q CA -0.706 54.869 55.803 -0.380 0.000 0.842 291 Q CB 0.904 29.571 28.738 -0.117 0.000 1.262 291 Q HN 0.634 nan 8.270 nan 0.000 0.451 292 L N 2.017 123.102 121.223 -0.229 0.000 2.343 292 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 292 L C 0.178 176.994 176.870 -0.089 0.000 1.056 292 L CA -0.867 53.867 54.840 -0.177 0.000 0.804 292 L CB 1.767 43.708 42.059 -0.196 0.000 1.203 292 L HN 0.569 nan 8.230 nan 0.000 0.440 293 S N 0.298 115.962 115.700 -0.060 0.000 2.554 293 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 293 S C 0.516 175.111 174.600 -0.008 0.000 1.242 293 S CA -0.755 57.431 58.200 -0.024 0.000 1.051 293 S CB 1.514 64.703 63.200 -0.018 0.000 0.986 293 S HN 0.465 nan 8.310 nan 0.000 0.502 294 V N 2.982 122.904 119.914 0.013 0.000 3.578 294 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 294 V C 1.726 177.840 176.094 0.034 0.000 1.376 294 V CA 0.623 62.941 62.300 0.030 0.000 1.083 294 V CB -0.477 31.379 31.823 0.054 0.000 0.911 294 V HN 0.814 nan 8.190 nan 0.000 0.433 295 G N 1.776 110.590 108.800 0.023 0.000 2.459 295 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 295 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 295 G C -0.080 174.826 174.900 0.011 0.000 1.183 295 G CA 1.478 46.588 45.100 0.017 0.000 0.776 295 G HN 0.576 nan 8.290 nan 0.000 0.552 296 P HA -0.112 nan 4.420 nan 0.000 0.217 296 P C 1.984 179.291 177.300 0.011 0.000 1.151 296 P CA 0.687 63.790 63.100 0.005 0.000 0.849 296 P CB -0.063 31.641 31.700 0.006 0.000 0.787 297 L N -1.068 120.170 121.223 0.025 0.000 2.005 297 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 297 L C 2.168 179.059 176.870 0.035 0.000 1.072 297 L CA 1.823 56.686 54.840 0.038 0.000 0.744 297 L CB -1.378 40.714 42.059 0.054 0.000 0.895 297 L HN -0.113 nan 8.230 nan 0.000 0.433 298 L N -0.708 120.539 121.223 0.040 0.000 2.056 298 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 298 L C 2.680 179.552 176.870 0.002 0.000 1.078 298 L CA 1.032 55.897 54.840 0.041 0.000 0.749 298 L CB -1.024 41.069 42.059 0.057 0.000 0.901 298 L HN 0.363 nan 8.230 nan 0.000 0.433 299 A N 0.283 123.096 122.820 -0.013 0.000 1.883 299 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 299 A C 2.207 179.754 177.584 -0.062 0.000 1.186 299 A CA 2.139 54.149 52.037 -0.046 0.000 0.624 299 A CB -0.526 18.451 19.000 -0.037 0.000 0.822 299 A HN 0.404 nan 8.150 nan 0.000 0.444 300 E N 0.225 120.400 120.200 -0.043 0.000 2.077 300 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 300 E C 2.022 178.577 176.600 -0.076 0.000 0.989 300 E CA 1.702 58.065 56.400 -0.061 0.000 0.800 300 E CB -0.534 29.141 29.700 -0.042 0.000 0.746 300 E HN 0.468 nan 8.360 nan 0.000 0.452 301 A N 0.694 123.490 122.820 -0.040 0.000 1.877 301 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 301 A C 2.413 179.979 177.584 -0.031 0.000 1.186 301 A CA 1.645 53.671 52.037 -0.019 0.000 0.620 301 A CB -0.808 18.218 19.000 0.042 0.000 0.822 301 A HN 0.361 nan 8.150 nan 0.000 0.443 302 I N -0.380 120.149 120.570 -0.068 0.000 2.099 302 I HA -0.308 3.862 4.170 -0.000 0.000 0.239 302 I C 2.404 178.418 176.117 -0.171 0.000 1.066 302 I CA 1.714 62.904 61.300 -0.183 0.000 1.324 302 I CB -0.475 37.325 38.000 -0.333 0.000 1.037 302 I HN 0.329 nan 8.210 nan 0.000 0.401 303 I N 0.410 120.895 120.570 -0.142 0.000 2.087 303 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 303 I C 2.809 178.899 176.117 -0.044 0.000 1.054 303 I CA 1.712 62.961 61.300 -0.085 0.000 1.311 303 I CB -0.483 37.466 38.000 -0.086 0.000 1.024 303 I HN 0.185 nan 8.210 nan 0.000 0.402 304 R N -0.036 120.415 120.500 -0.082 0.000 2.091 304 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 304 R C 2.290 178.565 176.300 -0.042 0.000 1.136 304 R CA 1.407 57.448 56.100 -0.097 0.000 0.959 304 R CB -0.514 29.684 30.300 -0.169 0.000 0.856 304 R HN 0.253 nan 8.270 nan 0.000 0.437 305 V N -0.084 119.833 119.914 0.004 0.000 2.307 305 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 305 V C 2.135 178.300 176.094 0.118 0.000 1.045 305 V CA 2.136 64.480 62.300 0.073 0.000 1.024 305 V CB -0.517 31.393 31.823 0.145 0.000 0.651 305 V HN 0.371 nan 8.190 nan 0.000 0.449 306 H N 0.506 119.592 119.070 0.027 0.000 2.389 306 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 306 H C 2.094 177.440 175.328 0.030 0.000 1.081 306 H CA 2.011 58.098 56.048 0.065 0.000 1.345 306 H CB 0.164 29.911 29.762 -0.025 0.000 1.393 306 H HN 0.520 nan 8.280 nan 0.000 0.520 307 E N 0.039 120.188 120.200 -0.086 0.000 2.474 307 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 307 E C -0.311 176.229 176.600 -0.101 0.000 1.039 307 E CA 0.284 56.599 56.400 -0.142 0.000 0.881 307 E CB 0.510 30.174 29.700 -0.060 0.000 0.970 307 E HN 0.495 nan 8.360 nan 0.000 0.486 308 Q N 0.154 119.912 119.800 -0.071 0.000 2.464 308 Q HA -0.203 4.136 4.340 -0.000 0.000 0.286 308 Q C -0.721 175.245 176.000 -0.057 0.000 1.343 308 Q CA 0.397 56.169 55.803 -0.053 0.000 0.772 308 Q CB -2.187 26.520 28.738 -0.051 0.000 1.160 308 Q HN 0.343 nan 8.270 nan 0.000 0.422 309 Q N 0.718 120.473 119.800 -0.074 0.000 2.245 309 Q HA 0.498 4.837 4.340 -0.000 0.000 0.256 309 Q C 0.121 176.049 176.000 -0.121 0.000 0.942 309 Q CA -0.310 55.435 55.803 -0.095 0.000 0.896 309 Q CB 1.723 30.388 28.738 -0.122 0.000 1.272 309 Q HN 0.286 nan 8.270 nan 0.000 0.442 310 S N 0.834 116.462 115.700 -0.119 0.000 2.573 310 S HA -0.044 4.426 4.470 -0.000 0.000 0.297 310 S C 0.427 174.884 174.600 -0.238 0.000 1.280 310 S CA -0.018 58.099 58.200 -0.138 0.000 1.061 310 S CB 0.595 63.743 63.200 -0.087 0.000 0.812 310 S HN 0.592 nan 8.310 nan 0.000 0.500 311 V N 4.234 123.988 119.914 -0.268 0.000 3.612 311 V HA 0.110 4.230 4.120 -0.000 0.000 0.268 311 V C 2.040 177.723 176.094 -0.685 0.000 1.365 311 V CA 1.221 63.302 62.300 -0.366 0.000 1.044 311 V CB -0.299 31.386 31.823 -0.230 0.000 0.820 311 V HN 1.105 nan 8.190 nan 0.000 0.444 312 S N 0.713 115.940 115.700 -0.787 0.000 2.402 312 S HA -0.327 4.143 4.470 -0.000 0.000 0.233 312 S C 2.044 176.308 174.600 -0.560 0.000 1.030 312 S CA 1.928 59.397 58.200 -1.218 0.000 1.003 312 S CB -1.032 61.939 63.200 -0.383 0.000 0.813 312 S HN 0.909 nan 8.310 nan 0.000 0.477 313 Y N 2.722 122.790 120.300 -0.387 0.000 2.271 313 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 313 Y C 1.427 177.228 175.900 -0.166 0.000 1.189 313 Y CA 0.822 58.801 58.100 -0.203 0.000 1.229 313 Y CB -0.605 37.769 38.460 -0.142 0.000 0.973 313 Y HN 0.217 nan 8.280 nan 0.000 0.537 314 L N -0.736 120.572 121.223 0.141 0.000 2.080 314 L HA 0.073 4.412 4.340 -0.000 0.000 0.209 314 L C 0.906 177.875 176.870 0.164 0.000 1.178 314 L CA 0.741 55.676 54.840 0.157 0.000 1.430 314 L CB -1.864 40.255 42.059 0.100 0.000 1.236 314 L HN 0.133 nan 8.230 nan 0.000 0.736 315 F N 0.000 119.983 119.950 0.054 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.000 58.000 0.001 0.000 1.383 315 F CB 0.000 39.005 39.000 0.009 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574