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 1zbm_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHSHKIRVAH TPDADDAFXF YAXTHGKVDT WLEIEHVIED IETLNRKAFN DATA SEQUENCE AEYEVTAISA HAYALLDDKY RILSAGASVG DGYGPVVVAK SEISLDGKRI DATA SEQUENCE AVPGRYTTAN LLLKLAVEDF EPVEXPFDRI IQAVLDEEVD AGLLIHEGQI DATA SEQUENCE TYADYGLKCV LDLWDWWSEQ VKLPLPLGLN AIRRDLSVEV QEEFLRAXRE DATA SEQUENCE SIAFAIENPD EAIEYAXKYS RGLDRERAKR FAXXYVNDYT YNXPESVDAA DATA SEQUENCE LKKLYEXAEA KGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.282 175.328 -0.077 0.000 0.993 -2 H CA 0.000 55.876 56.048 -0.287 0.000 1.023 -2 H CB 0.000 29.455 29.762 -0.512 0.000 1.292 -1 H N -0.273 118.800 119.070 0.004 0.000 2.495 -1 H HA 0.318 4.874 4.556 -0.000 0.000 0.350 -1 H C 0.370 175.782 175.328 0.140 0.000 1.202 -1 H CA -0.125 55.925 56.048 0.004 0.000 1.322 -1 H CB 0.940 30.701 29.762 -0.003 0.000 1.544 -1 H HN 0.390 nan 8.280 nan 0.000 0.565 0 S N -0.336 115.405 115.700 0.068 0.000 3.521 0 S HA -0.282 4.187 4.470 -0.001 0.000 0.362 0 S C 0.864 175.575 174.600 0.185 0.000 1.044 0 S CA 1.217 59.463 58.200 0.076 0.000 1.091 0 S CB -2.766 60.416 63.200 -0.028 0.000 0.908 0 S HN 0.992 nan 8.310 nan 0.000 0.473 1 H N -0.799 118.368 119.070 0.161 0.000 2.556 1 H HA 0.314 4.870 4.556 -0.001 0.000 0.268 1 H C 0.846 176.208 175.328 0.057 0.000 0.996 1 H CA -0.032 56.140 56.048 0.205 0.000 1.157 1 H CB 0.231 30.254 29.762 0.434 0.000 1.355 1 H HN 0.139 nan 8.280 nan 0.000 0.597 2 K N 2.741 123.269 120.400 0.214 0.000 2.316 2 K HA 0.280 4.600 4.320 -0.001 0.000 0.267 2 K C -0.725 175.881 176.600 0.009 0.000 1.025 2 K CA -0.762 55.544 56.287 0.031 0.000 0.896 2 K CB 0.781 33.328 32.500 0.080 0.000 1.124 2 K HN 0.592 nan 8.250 nan 0.000 0.451 3 I N 0.123 120.662 120.570 -0.052 0.000 3.074 3 I HA 0.577 4.746 4.170 -0.001 0.000 0.310 3 I C -0.835 175.228 176.117 -0.089 0.000 1.153 3 I CA -1.304 59.957 61.300 -0.065 0.000 0.993 3 I CB 2.185 40.118 38.000 -0.111 0.000 1.237 3 I HN 0.290 nan 8.210 nan 0.000 0.443 4 R N 2.444 122.908 120.500 -0.060 0.000 2.338 4 R HA 0.695 5.035 4.340 -0.001 0.000 0.317 4 R C -1.396 174.814 176.300 -0.150 0.000 0.968 4 R CA -0.865 55.188 56.100 -0.077 0.000 0.849 4 R CB 2.331 32.677 30.300 0.076 0.000 1.128 4 R HN 0.501 nan 8.270 nan 0.000 0.448 5 V N 2.679 122.447 119.914 -0.243 0.000 2.350 5 V HA 0.469 4.588 4.120 -0.001 0.000 0.285 5 V C -0.182 175.792 176.094 -0.200 0.000 1.014 5 V CA -0.783 61.395 62.300 -0.203 0.000 0.831 5 V CB 1.455 33.194 31.823 -0.140 0.000 1.000 5 V HN 0.888 nan 8.190 nan 0.000 0.433 6 A N 4.709 127.370 122.820 -0.265 0.000 2.317 6 A HA 0.933 5.253 4.320 -0.001 0.000 0.327 6 A C -0.421 177.099 177.584 -0.107 0.000 1.178 6 A CA -0.337 51.469 52.037 -0.385 0.000 0.817 6 A CB 0.552 19.088 19.000 -0.772 0.000 1.189 6 A HN 1.180 nan 8.150 nan 0.000 0.489 7 H N -0.874 118.020 119.070 -0.293 0.000 3.015 7 H HA 0.805 5.361 4.556 -0.001 0.000 0.282 7 H C -0.187 175.027 175.328 -0.191 0.000 1.508 7 H CA -0.409 55.503 56.048 -0.228 0.000 1.209 7 H CB 0.994 30.505 29.762 -0.418 0.000 1.869 7 H HN 0.557 nan 8.280 nan 0.000 0.591 8 T N -1.817 112.717 114.554 -0.034 0.000 2.929 8 T HA 0.376 4.726 4.350 -0.001 0.000 0.284 8 T C -2.560 171.936 174.700 -0.340 0.000 1.014 8 T CA -2.481 59.520 62.100 -0.166 0.000 1.051 8 T CB 1.459 70.268 68.868 -0.099 0.000 1.028 8 T HN 0.418 nan 8.240 nan 0.000 0.485 9 P HA 0.369 nan 4.420 nan 0.000 0.226 9 P C -1.038 175.657 177.300 -1.008 0.000 1.783 9 P CA -0.054 62.292 63.100 -1.257 0.000 0.980 9 P CB -0.255 30.977 31.700 -0.781 0.000 1.967 10 D N -0.094 119.983 120.400 -0.539 0.000 2.671 10 D HA 0.291 4.930 4.640 -0.001 0.000 0.232 10 D C 1.042 177.456 176.300 0.189 0.000 1.114 10 D CA -0.719 53.205 54.000 -0.127 0.000 0.858 10 D CB 2.262 43.033 40.800 -0.047 0.000 1.544 10 D HN -0.082 nan 8.370 nan 0.000 0.471 11 A N 2.198 125.196 122.820 0.296 0.000 1.859 11 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 11 A C 1.651 179.468 177.584 0.388 0.000 1.198 11 A CA 2.268 54.516 52.037 0.353 0.000 0.629 11 A CB -0.614 18.559 19.000 0.289 0.000 0.830 11 A HN 0.781 nan 8.150 nan 0.000 0.446 12 D N -0.450 120.184 120.400 0.389 0.000 2.158 12 D HA -0.254 4.385 4.640 -0.001 0.000 0.197 12 D C 1.516 178.034 176.300 0.364 0.000 0.995 12 D CA 1.665 55.831 54.000 0.277 0.000 0.846 12 D CB -0.678 40.179 40.800 0.097 0.000 0.941 12 D HN 0.544 nan 8.370 nan 0.000 0.456 13 D N 1.235 121.845 120.400 0.349 0.000 2.091 13 D HA -0.077 4.562 4.640 -0.001 0.000 0.199 13 D C 2.197 178.820 176.300 0.538 0.000 0.980 13 D CA 1.663 55.911 54.000 0.414 0.000 0.831 13 D CB -0.045 40.947 40.800 0.321 0.000 0.987 13 D HN 0.208 nan 8.370 nan 0.000 0.460 14 A N 0.647 123.779 122.820 0.521 0.000 1.940 14 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 14 A C 1.357 179.299 177.584 0.595 0.000 1.176 14 A CA 0.466 52.870 52.037 0.611 0.000 0.631 14 A CB -0.887 18.475 19.000 0.603 0.000 0.814 14 A HN 0.354 nan 8.150 nan 0.000 0.446 18 Y N 2.132 122.491 120.300 0.098 0.000 2.069 18 Y HA -0.051 4.499 4.550 -0.001 0.000 0.278 18 Y C 1.782 177.572 175.900 -0.184 0.000 1.175 18 Y CA 1.631 59.710 58.100 -0.035 0.000 1.134 18 Y CB -0.566 37.847 38.460 -0.078 0.000 0.965 18 Y HN 0.043 nan 8.280 nan 0.000 0.498 22 H N 1.491 120.235 119.070 -0.543 0.000 2.467 22 H HA 0.627 5.182 4.556 -0.001 0.000 0.275 22 H C 1.596 176.701 175.328 -0.371 0.000 1.131 22 H CA -0.078 55.660 56.048 -0.517 0.000 0.989 22 H CB 0.365 29.658 29.762 -0.781 0.000 1.696 22 H HN 0.576 nan 8.280 nan 0.000 0.574 23 G N 1.171 109.846 108.800 -0.209 0.000 2.269 23 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.277 23 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.277 23 G C 1.312 176.106 174.900 -0.178 0.000 1.008 23 G CA 0.675 45.680 45.100 -0.159 0.000 0.774 23 G HN 0.339 nan 8.290 nan 0.000 0.511 24 K N -0.782 119.454 120.400 -0.273 0.000 2.426 24 K HA 0.212 4.531 4.320 -0.001 0.000 0.193 24 K C 0.816 177.261 176.600 -0.258 0.000 1.028 24 K CA 0.322 56.418 56.287 -0.319 0.000 1.047 24 K CB 0.793 32.921 32.500 -0.619 0.000 0.821 24 K HN 0.369 nan 8.250 nan 0.000 0.513 25 V N 2.039 121.825 119.914 -0.213 0.000 2.384 25 V HA 0.118 4.238 4.120 -0.001 0.000 0.287 25 V C -0.568 175.457 176.094 -0.115 0.000 1.020 25 V CA -1.207 60.997 62.300 -0.160 0.000 0.850 25 V CB 1.595 33.314 31.823 -0.174 0.000 0.987 25 V HN 0.018 nan 8.190 nan 0.000 0.436 26 D N 3.238 123.590 120.400 -0.080 0.000 2.325 26 D HA 0.469 5.108 4.640 -0.001 0.000 0.251 26 D C -0.075 176.189 176.300 -0.060 0.000 1.196 26 D CA 0.680 54.649 54.000 -0.051 0.000 0.866 26 D CB 0.882 41.673 40.800 -0.016 0.000 1.101 26 D HN 0.702 nan 8.370 nan 0.000 0.476 27 T N 3.576 118.085 114.554 -0.076 0.000 2.889 27 T HA 0.263 4.612 4.350 -0.001 0.000 0.315 27 T C 0.034 174.669 174.700 -0.108 0.000 1.291 27 T CA -0.865 61.144 62.100 -0.152 0.000 1.028 27 T CB 0.416 69.121 68.868 -0.271 0.000 1.235 27 T HN 0.508 nan 8.240 nan 0.000 0.491 28 W N 4.024 125.253 121.300 -0.118 0.000 3.256 28 W HA 0.346 5.006 4.660 -0.000 0.000 0.269 28 W C -0.371 176.075 176.519 -0.122 0.000 1.310 28 W CA -0.517 56.738 57.345 -0.150 0.000 1.673 28 W CB -0.667 28.580 29.460 -0.356 0.000 1.115 28 W HN 0.292 nan 8.180 nan 0.000 0.686 29 L N 2.205 123.127 121.223 -0.502 0.000 2.349 29 L HA 0.157 4.497 4.340 -0.001 0.000 0.275 29 L C 0.605 177.327 176.870 -0.247 0.000 1.115 29 L CA 0.233 54.818 54.840 -0.425 0.000 0.820 29 L CB 0.983 42.742 42.059 -0.501 0.000 1.135 29 L HN -0.090 nan 8.230 nan 0.000 0.445 30 E N 4.617 124.660 120.200 -0.260 0.000 1.986 30 E HA 0.296 4.646 4.350 -0.001 0.000 0.264 30 E C -0.729 175.774 176.600 -0.162 0.000 1.023 30 E CA -0.445 55.820 56.400 -0.225 0.000 0.834 30 E CB 0.425 29.932 29.700 -0.322 0.000 1.111 30 E HN 0.424 nan 8.360 nan 0.000 0.417 31 I N 3.119 123.604 120.570 -0.142 0.000 2.428 31 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 31 I C 0.424 176.433 176.117 -0.180 0.000 1.019 31 I CA -0.187 61.010 61.300 -0.171 0.000 1.351 31 I CB 1.186 39.074 38.000 -0.188 0.000 1.412 31 I HN 0.443 nan 8.210 nan 0.000 0.513 32 E N 5.817 125.892 120.200 -0.207 0.000 2.155 32 E HA 0.316 4.665 4.350 -0.001 0.000 0.264 32 E C -1.209 175.253 176.600 -0.230 0.000 0.886 32 E CA -0.817 55.497 56.400 -0.143 0.000 0.752 32 E CB 0.861 30.515 29.700 -0.077 0.000 1.133 32 E HN 0.540 nan 8.360 nan 0.000 0.414 33 H N 1.233 120.262 119.070 -0.068 0.000 2.525 33 H HA 0.353 4.909 4.556 -0.001 0.000 0.339 33 H C -0.542 174.657 175.328 -0.215 0.000 1.109 33 H CA -0.288 55.687 56.048 -0.121 0.000 1.352 33 H CB 1.475 31.201 29.762 -0.060 0.000 1.461 33 H HN 0.109 nan 8.280 nan 0.000 0.533 34 V N 4.846 124.608 119.914 -0.254 0.000 2.482 34 V HA 0.239 4.359 4.120 -0.001 0.000 0.295 34 V C -0.604 175.227 176.094 -0.437 0.000 1.026 34 V CA -0.639 61.468 62.300 -0.320 0.000 0.856 34 V CB 1.157 32.698 31.823 -0.470 0.000 1.001 34 V HN 0.529 nan 8.190 nan 0.000 0.424 35 I N 4.583 124.954 120.570 -0.332 0.000 2.339 35 I HA 0.607 4.776 4.170 -0.001 0.000 0.290 35 I C 0.135 176.126 176.117 -0.210 0.000 0.994 35 I CA 0.203 61.292 61.300 -0.352 0.000 1.191 35 I CB 1.270 39.110 38.000 -0.266 0.000 1.343 35 I HN 0.636 nan 8.210 nan 0.000 0.458 36 E N 3.166 123.248 120.200 -0.196 0.000 2.412 36 E HA 0.189 4.539 4.350 -0.001 0.000 0.279 36 E C -1.478 175.066 176.600 -0.093 0.000 0.984 36 E CA -0.944 55.395 56.400 -0.101 0.000 0.788 36 E CB 1.996 31.673 29.700 -0.038 0.000 1.277 36 E HN 0.549 nan 8.360 nan 0.000 0.455 37 D N 1.525 121.896 120.400 -0.048 0.000 2.472 37 D HA -0.058 4.582 4.640 -0.001 0.000 0.237 37 D C 1.069 177.368 176.300 -0.001 0.000 1.141 37 D CA 0.077 54.052 54.000 -0.041 0.000 0.875 37 D CB 0.962 41.784 40.800 0.036 0.000 1.192 37 D HN 0.409 nan 8.370 nan 0.000 0.450 38 I N 3.691 124.261 120.570 0.001 0.000 2.236 38 I HA -0.287 3.883 4.170 -0.001 0.000 0.249 38 I C 1.992 178.150 176.117 0.067 0.000 1.102 38 I CA 1.733 63.054 61.300 0.036 0.000 1.365 38 I CB -0.275 37.757 38.000 0.053 0.000 1.051 38 I HN 0.503 nan 8.210 nan 0.000 0.420 39 E N -0.259 119.996 120.200 0.092 0.000 2.152 39 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 39 E C 2.124 178.800 176.600 0.125 0.000 0.983 39 E CA 1.779 58.256 56.400 0.128 0.000 0.818 39 E CB -0.440 29.343 29.700 0.139 0.000 0.758 39 E HN 0.514 nan 8.360 nan 0.000 0.467 40 T N 0.848 115.461 114.554 0.099 0.000 2.788 40 T HA -0.084 4.265 4.350 -0.001 0.000 0.268 40 T C 1.730 176.491 174.700 0.101 0.000 1.044 40 T CA 1.232 63.390 62.100 0.096 0.000 1.139 40 T CB -0.154 68.761 68.868 0.078 0.000 0.867 40 T HN 0.151 nan 8.240 nan 0.000 0.454 41 L N 0.929 122.202 121.223 0.084 0.000 2.156 41 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 41 L C 2.497 179.385 176.870 0.031 0.000 1.095 41 L CA 0.787 55.677 54.840 0.084 0.000 0.770 41 L CB -0.624 41.465 42.059 0.051 0.000 0.914 41 L HN 0.192 nan 8.230 nan 0.000 0.439 42 N N 0.576 119.299 118.700 0.037 0.000 2.166 42 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 42 N C 1.969 177.498 175.510 0.031 0.000 1.019 42 N CA 1.202 54.245 53.050 -0.011 0.000 0.856 42 N CB -0.128 38.406 38.487 0.079 0.000 0.993 42 N HN 0.334 nan 8.380 nan 0.000 0.426 43 R N 0.915 121.509 120.500 0.157 0.000 2.062 43 R HA 0.109 4.449 4.340 -0.001 0.000 0.226 43 R C 1.944 178.386 176.300 0.237 0.000 1.125 43 R CA 0.839 57.097 56.100 0.262 0.000 0.966 43 R CB -0.041 30.363 30.300 0.174 0.000 0.861 43 R HN 0.175 nan 8.270 nan 0.000 0.433 44 K N 0.477 120.943 120.400 0.111 0.000 2.360 44 K HA -0.044 4.276 4.320 -0.001 0.000 0.201 44 K C 1.852 178.453 176.600 0.001 0.000 1.046 44 K CA 0.994 57.306 56.287 0.042 0.000 0.945 44 K CB 0.011 32.518 32.500 0.011 0.000 0.750 44 K HN 0.151 nan 8.250 nan 0.000 0.464 45 A N 0.353 123.149 122.820 -0.040 0.000 2.121 45 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 45 A C 1.479 178.985 177.584 -0.131 0.000 1.154 45 A CA 0.829 52.779 52.037 -0.145 0.000 0.679 45 A CB -0.485 18.287 19.000 -0.380 0.000 0.795 45 A HN 0.189 nan 8.150 nan 0.000 0.458 46 F N 0.214 120.128 119.950 -0.059 0.000 2.748 46 F HA 0.018 4.544 4.527 -0.001 0.000 0.299 46 F C 1.675 177.454 175.800 -0.034 0.000 1.154 46 F CA 0.728 58.690 58.000 -0.064 0.000 1.446 46 F CB 0.128 39.056 39.000 -0.120 0.000 1.112 46 F HN 0.265 nan 8.300 nan 0.000 0.584 47 N N -0.149 118.613 118.700 0.104 0.000 2.171 47 N HA 0.228 4.968 4.740 -0.001 0.000 0.212 47 N C 0.759 176.267 175.510 -0.003 0.000 1.184 47 N CA 0.805 53.877 53.050 0.035 0.000 0.888 47 N CB 0.658 39.146 38.487 0.001 0.000 1.038 47 N HN -0.006 nan 8.380 nan 0.000 0.517 48 A N 1.420 124.275 122.820 0.057 0.000 2.739 48 A HA -0.257 4.063 4.320 -0.001 0.000 0.296 48 A C 1.267 178.833 177.584 -0.029 0.000 1.488 48 A CA 1.335 53.399 52.037 0.046 0.000 0.746 48 A CB -2.089 16.820 19.000 -0.152 0.000 1.047 48 A HN 0.436 nan 8.150 nan 0.000 0.477 49 E N -0.706 119.424 120.200 -0.116 0.000 2.031 49 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 49 E C 0.500 176.869 176.600 -0.385 0.000 0.994 49 E CA 1.845 58.016 56.400 -0.382 0.000 0.800 49 E CB -0.051 29.195 29.700 -0.757 0.000 0.752 49 E HN 0.818 nan 8.360 nan 0.000 0.447 50 Y N -0.266 120.091 120.300 0.094 0.000 2.496 50 Y HA 0.317 4.867 4.550 -0.001 0.000 0.331 50 Y C 1.139 177.091 175.900 0.087 0.000 1.140 50 Y CA -0.844 57.287 58.100 0.052 0.000 1.166 50 Y CB 1.015 39.482 38.460 0.011 0.000 1.249 50 Y HN -0.123 nan 8.280 nan 0.000 0.479 51 E N 0.435 120.736 120.200 0.169 0.000 2.072 51 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 51 E C -0.576 176.056 176.600 0.053 0.000 0.982 51 E CA 1.011 57.441 56.400 0.050 0.000 0.803 51 E CB 0.167 29.836 29.700 -0.052 0.000 0.755 51 E HN 0.298 nan 8.360 nan 0.000 0.453 52 V N -0.022 119.881 119.914 -0.018 0.000 2.623 52 V HA 0.460 4.580 4.120 -0.001 0.000 0.304 52 V C -0.493 175.592 176.094 -0.015 0.000 1.054 52 V CA -0.733 61.503 62.300 -0.106 0.000 0.882 52 V CB 1.941 33.442 31.823 -0.536 0.000 1.002 52 V HN -0.011 nan 8.190 nan 0.000 0.424 53 T N 3.248 117.806 114.554 0.007 0.000 2.933 53 T HA 0.768 5.118 4.350 -0.001 0.000 0.305 53 T C -0.185 174.512 174.700 -0.005 0.000 1.092 53 T CA 0.264 62.364 62.100 0.000 0.000 1.008 53 T CB 1.695 70.583 68.868 0.032 0.000 1.102 53 T HN 1.129 nan 8.240 nan 0.000 0.469 54 A N 3.599 126.447 122.820 0.046 0.000 2.346 54 A HA 0.802 5.122 4.320 -0.001 0.000 0.252 54 A C -0.039 177.543 177.584 -0.003 0.000 1.089 54 A CA -0.455 51.620 52.037 0.063 0.000 0.797 54 A CB -0.013 19.056 19.000 0.115 0.000 1.047 54 A HN 1.110 nan 8.150 nan 0.000 0.494 55 I N -0.258 120.310 120.570 -0.002 0.000 2.739 55 I HA 0.163 4.332 4.170 -0.001 0.000 0.288 55 I C -0.395 175.736 176.117 0.023 0.000 1.582 55 I CA -0.333 60.957 61.300 -0.017 0.000 1.035 55 I CB 1.669 39.618 38.000 -0.084 0.000 1.432 55 I HN 0.649 nan 8.210 nan 0.000 0.444 56 S N 4.712 120.440 115.700 0.047 0.000 2.558 56 S HA 0.191 4.661 4.470 -0.001 0.000 0.288 56 S C 1.236 175.927 174.600 0.152 0.000 1.318 56 S CA 0.365 58.617 58.200 0.088 0.000 1.056 56 S CB 1.549 64.823 63.200 0.122 0.000 0.853 56 S HN 0.740 nan 8.310 nan 0.000 0.505 57 A N 2.238 125.156 122.820 0.163 0.000 1.908 57 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 57 A C 1.861 179.717 177.584 0.454 0.000 1.181 57 A CA 2.029 54.226 52.037 0.266 0.000 0.627 57 A CB -1.213 17.878 19.000 0.152 0.000 0.818 57 A HN 1.060 nan 8.150 nan 0.000 0.445 58 H N -0.380 118.845 119.070 0.259 0.000 2.252 58 H HA -0.192 4.364 4.556 -0.001 0.000 0.292 58 H C 2.338 177.791 175.328 0.209 0.000 1.082 58 H CA 1.627 57.833 56.048 0.263 0.000 1.229 58 H CB -0.142 29.746 29.762 0.211 0.000 1.353 58 H HN 0.441 nan 8.280 nan 0.000 0.488 59 A N 0.428 123.309 122.820 0.102 0.000 1.917 59 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 59 A C 2.326 179.841 177.584 -0.115 0.000 1.182 59 A CA 1.804 53.782 52.037 -0.098 0.000 0.633 59 A CB -1.498 17.436 19.000 -0.111 0.000 0.819 59 A HN 0.772 nan 8.150 nan 0.000 0.448 60 Y N 0.791 121.050 120.300 -0.068 0.000 2.193 60 Y HA -0.212 4.338 4.550 -0.001 0.000 0.285 60 Y C 2.547 178.379 175.900 -0.112 0.000 1.166 60 Y CA 1.199 59.258 58.100 -0.069 0.000 1.181 60 Y CB -0.579 37.922 38.460 0.070 0.000 0.976 60 Y HN 0.322 nan 8.280 nan 0.000 0.520 61 A N -0.298 122.356 122.820 -0.277 0.000 2.070 61 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 61 A C 1.933 179.299 177.584 -0.364 0.000 1.159 61 A CA 1.571 53.280 52.037 -0.546 0.000 0.656 61 A CB -0.912 17.687 19.000 -0.667 0.000 0.800 61 A HN 0.525 nan 8.150 nan 0.000 0.453 62 L N -0.933 120.129 121.223 -0.268 0.000 2.653 62 L HA 0.209 4.549 4.340 -0.001 0.000 0.231 62 L C 0.121 176.812 176.870 -0.298 0.000 1.153 62 L CA 0.004 54.742 54.840 -0.171 0.000 0.933 62 L CB 0.236 42.310 42.059 0.024 0.000 1.175 62 L HN 0.508 nan 8.230 nan 0.000 0.473 63 L N -4.488 116.485 121.223 -0.417 0.000 3.584 63 L HA 0.241 4.580 4.340 -0.001 0.000 0.354 63 L C 0.534 177.215 176.870 -0.314 0.000 1.345 63 L CA -0.232 54.403 54.840 -0.342 0.000 0.970 63 L CB -0.397 41.410 42.059 -0.419 0.000 1.374 63 L HN -0.088 nan 8.230 nan 0.000 0.612 64 D N -0.627 119.472 120.400 -0.502 0.000 2.363 64 D HA -0.137 4.503 4.640 -0.001 0.000 0.226 64 D C 0.781 176.991 176.300 -0.149 0.000 1.020 64 D CA 0.864 54.569 54.000 -0.491 0.000 0.892 64 D CB 0.134 40.557 40.800 -0.627 0.000 0.900 64 D HN 0.666 nan 8.370 nan 0.000 0.531 65 D N 0.740 121.065 120.400 -0.124 0.000 2.216 65 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 65 D C 1.486 177.744 176.300 -0.070 0.000 0.960 65 D CA 0.372 54.328 54.000 -0.072 0.000 0.861 65 D CB -0.029 40.731 40.800 -0.067 0.000 0.985 65 D HN -0.000 nan 8.370 nan 0.000 0.493 66 K N -0.865 119.479 120.400 -0.093 0.000 2.367 66 K HA 0.149 4.468 4.320 -0.001 0.000 0.195 66 K C -0.233 176.176 176.600 -0.320 0.000 1.060 66 K CA 0.005 56.168 56.287 -0.206 0.000 1.022 66 K CB 0.658 32.997 32.500 -0.268 0.000 0.894 66 K HN 0.217 nan 8.250 nan 0.000 0.540 67 Y N 0.831 121.126 120.300 -0.010 0.000 2.536 67 Y HA 0.366 4.916 4.550 -0.001 0.000 0.347 67 Y C 0.214 176.246 175.900 0.219 0.000 1.000 67 Y CA -1.232 56.919 58.100 0.084 0.000 1.051 67 Y CB 1.658 40.182 38.460 0.108 0.000 1.259 67 Y HN -0.130 nan 8.280 nan 0.000 0.468 68 R N 1.456 122.194 120.500 0.397 0.000 2.854 68 R HA 0.751 5.090 4.340 -0.001 0.000 0.271 68 R C -1.706 174.690 176.300 0.161 0.000 0.994 68 R CA -0.842 55.455 56.100 0.329 0.000 0.945 68 R CB 1.425 31.836 30.300 0.185 0.000 1.194 68 R HN 0.638 nan 8.270 nan 0.000 0.476 69 I N 2.597 123.141 120.570 -0.044 0.000 2.471 69 I HA 0.067 4.236 4.170 -0.001 0.000 0.286 69 I C 0.028 176.117 176.117 -0.047 0.000 1.079 69 I CA -0.613 60.567 61.300 -0.200 0.000 1.398 69 I CB 0.754 38.557 38.000 -0.328 0.000 1.403 69 I HN 0.438 nan 8.210 nan 0.000 0.530 70 L N 5.738 126.949 121.223 -0.019 0.000 2.349 70 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 70 L C 1.367 178.235 176.870 -0.004 0.000 1.115 70 L CA 0.668 55.525 54.840 0.028 0.000 0.820 70 L CB 1.535 43.649 42.059 0.091 0.000 1.135 70 L HN 0.629 nan 8.230 nan 0.000 0.445 71 S N 2.785 118.480 115.700 -0.009 0.000 2.419 71 S HA 0.024 4.493 4.470 -0.001 0.000 0.235 71 S C 0.570 175.138 174.600 -0.054 0.000 1.019 71 S CA 1.040 59.222 58.200 -0.030 0.000 0.982 71 S CB -0.337 62.839 63.200 -0.040 0.000 0.789 71 S HN 0.750 nan 8.310 nan 0.000 0.490 72 A N -0.751 122.026 122.820 -0.073 0.000 2.355 72 A HA 0.673 4.993 4.320 -0.001 0.000 0.324 72 A C 0.980 178.532 177.584 -0.054 0.000 1.117 72 A CA -0.059 51.914 52.037 -0.106 0.000 0.785 72 A CB 1.137 20.000 19.000 -0.229 0.000 1.254 72 A HN 0.652 nan 8.150 nan 0.000 0.453 73 G N -0.315 108.460 108.800 -0.042 0.000 2.253 73 G HA2 0.251 4.211 3.960 -0.001 0.000 0.209 73 G HA3 0.251 4.211 3.960 -0.001 0.000 0.209 73 G C 0.652 175.574 174.900 0.036 0.000 0.997 73 G CA 0.201 45.292 45.100 -0.015 0.000 0.640 73 G HN 2.113 nan 8.290 nan 0.000 0.496 74 A N 0.493 123.334 122.820 0.035 0.000 2.425 74 A HA 0.648 4.968 4.320 -0.001 0.000 0.242 74 A C 0.874 178.510 177.584 0.086 0.000 1.077 74 A CA 1.127 53.188 52.037 0.041 0.000 0.781 74 A CB 0.317 19.327 19.000 0.016 0.000 1.020 74 A HN 1.913 nan 8.150 nan 0.000 0.494 75 S N 0.567 116.312 115.700 0.076 0.000 2.449 75 S HA 0.647 5.116 4.470 -0.001 0.000 0.310 75 S C -0.792 173.906 174.600 0.162 0.000 1.096 75 S CA -0.626 57.664 58.200 0.150 0.000 1.095 75 S CB 1.200 64.415 63.200 0.026 0.000 1.007 75 S HN 0.820 nan 8.310 nan 0.000 0.474 76 V N 2.694 122.773 119.914 0.274 0.000 2.577 76 V HA 0.721 4.840 4.120 -0.001 0.000 0.303 76 V C 0.816 177.024 176.094 0.190 0.000 1.042 76 V CA -0.552 61.822 62.300 0.124 0.000 0.872 76 V CB 1.717 33.450 31.823 -0.150 0.000 0.998 76 V HN 1.123 nan 8.190 nan 0.000 0.423 77 G N 1.591 110.471 108.800 0.134 0.000 2.444 77 G HA2 0.521 4.481 3.960 -0.001 0.000 0.268 77 G HA3 0.521 4.481 3.960 -0.001 0.000 0.268 77 G C -0.861 173.703 174.900 -0.558 0.000 1.203 77 G CA 0.057 45.101 45.100 -0.094 0.000 0.835 77 G HN 0.669 nan 8.290 nan 0.000 0.543 78 D N -0.108 119.479 120.400 -1.355 0.000 2.381 78 D HA 0.436 5.075 4.640 -0.001 0.000 0.245 78 D C 0.771 176.081 176.300 -1.651 0.000 1.297 78 D CA 0.523 53.815 54.000 -1.181 0.000 0.931 78 D CB 0.092 40.645 40.800 -0.412 0.000 1.334 78 D HN 0.963 nan 8.370 nan 0.000 0.535 79 G N 2.026 109.300 108.800 -2.544 0.000 2.176 79 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.232 79 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.232 79 G C -0.238 173.958 174.900 -1.173 0.000 0.986 79 G CA 0.518 44.599 45.100 -1.699 0.000 0.643 79 G HN 0.640 nan 8.290 nan 0.000 0.522 80 Y N -2.814 116.917 120.300 -0.949 0.000 2.713 80 Y HA 0.769 5.318 4.550 -0.001 0.000 0.335 80 Y C 0.417 176.307 175.900 -0.016 0.000 1.222 80 Y CA -1.079 56.858 58.100 -0.272 0.000 1.061 80 Y CB 0.677 39.018 38.460 -0.198 0.000 1.314 80 Y HN 1.444 nan 8.280 nan 0.000 0.453 81 G N -0.468 108.619 108.800 0.479 0.000 2.336 81 G HA2 0.447 4.407 3.960 -0.001 0.000 0.286 81 G HA3 0.447 4.407 3.960 -0.001 0.000 0.286 81 G C -3.421 171.690 174.900 0.351 0.000 1.269 81 G CA -0.769 44.612 45.100 0.468 0.000 0.873 81 G HN 0.581 nan 8.290 nan 0.000 0.494 82 P HA 0.459 nan 4.420 nan 0.000 0.270 82 P C -0.134 177.254 177.300 0.147 0.000 1.223 82 P CA 0.176 63.370 63.100 0.157 0.000 0.785 82 P CB 1.464 33.206 31.700 0.071 0.000 0.923 83 V N -1.693 118.278 119.914 0.095 0.000 3.206 83 V HA 0.597 4.717 4.120 -0.001 0.000 0.305 83 V C -0.791 175.282 176.094 -0.035 0.000 1.257 83 V CA -1.048 61.276 62.300 0.041 0.000 1.057 83 V CB 1.849 33.697 31.823 0.042 0.000 1.075 83 V HN 0.239 nan 8.190 nan 0.000 0.443 84 V N 1.599 121.461 119.914 -0.086 0.000 2.417 84 V HA 0.728 4.848 4.120 -0.001 0.000 0.291 84 V C -0.142 175.856 176.094 -0.160 0.000 1.024 84 V CA -0.383 61.845 62.300 -0.120 0.000 0.861 84 V CB 1.522 33.256 31.823 -0.149 0.000 0.985 84 V HN 0.919 nan 8.190 nan 0.000 0.436 85 V N 4.366 124.184 119.914 -0.160 0.000 2.919 85 V HA 1.032 5.151 4.120 -0.001 0.000 0.316 85 V C -0.121 175.906 176.094 -0.112 0.000 1.077 85 V CA 0.057 62.238 62.300 -0.199 0.000 0.977 85 V CB 2.092 33.772 31.823 -0.238 0.000 1.039 85 V HN 1.183 nan 8.190 nan 0.000 0.441 86 A N 3.740 126.508 122.820 -0.087 0.000 2.609 86 A HA 0.590 4.910 4.320 -0.001 0.000 0.291 86 A C 0.161 177.737 177.584 -0.013 0.000 1.096 86 A CA -0.475 51.536 52.037 -0.044 0.000 0.684 86 A CB 1.472 20.445 19.000 -0.044 0.000 1.282 86 A HN 0.795 nan 8.150 nan 0.000 0.412 87 K N 0.136 120.536 120.400 -0.000 0.000 2.283 87 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 87 K C 0.691 177.303 176.600 0.020 0.000 1.048 87 K CA 1.655 57.953 56.287 0.018 0.000 0.948 87 K CB -0.161 32.349 32.500 0.015 0.000 0.742 87 K HN 0.818 nan 8.250 nan 0.000 0.458 88 S N -0.397 115.308 115.700 0.008 0.000 2.688 88 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 88 S C -1.335 173.265 174.600 0.001 0.000 1.175 88 S CA -1.199 57.008 58.200 0.011 0.000 0.818 88 S CB 1.545 64.752 63.200 0.012 0.000 1.157 88 S HN -0.103 nan 8.310 nan 0.000 0.482 89 E N 0.826 121.029 120.200 0.005 0.000 2.324 89 E HA 0.553 4.903 4.350 -0.001 0.000 0.271 89 E C -0.121 176.477 176.600 -0.002 0.000 1.028 89 E CA 0.120 56.521 56.400 0.001 0.000 0.890 89 E CB 0.249 29.954 29.700 0.009 0.000 1.004 89 E HN 0.593 nan 8.360 nan 0.000 0.431 90 I N -1.268 119.297 120.570 -0.010 0.000 3.264 90 I HA 0.444 4.613 4.170 -0.001 0.000 0.315 90 I C 0.747 176.857 176.117 -0.012 0.000 1.154 90 I CA -0.900 60.395 61.300 -0.009 0.000 0.962 90 I CB 1.944 39.936 38.000 -0.014 0.000 1.265 90 I HN 0.367 nan 8.210 nan 0.000 0.463 91 S N 1.026 116.721 115.700 -0.008 0.000 2.470 91 S HA 0.259 4.728 4.470 -0.001 0.000 0.222 91 S C 1.231 175.818 174.600 -0.021 0.000 1.024 91 S CA 0.577 58.773 58.200 -0.007 0.000 0.931 91 S CB -0.041 63.162 63.200 0.005 0.000 0.791 91 S HN 0.838 nan 8.310 nan 0.000 0.513 92 L N -0.767 120.440 121.223 -0.027 0.000 3.495 92 L HA -0.200 4.139 4.340 -0.001 0.000 0.412 92 L C -0.970 175.898 176.870 -0.004 0.000 0.717 92 L CA 0.938 55.749 54.840 -0.049 0.000 2.795 92 L CB -1.922 40.068 42.059 -0.115 0.000 0.936 92 L HN 0.309 nan 8.230 nan 0.000 0.674 93 D N 0.715 121.126 120.400 0.019 0.000 2.401 93 D HA 0.411 5.050 4.640 -0.001 0.000 0.254 93 D C 1.228 177.565 176.300 0.062 0.000 1.192 93 D CA 1.497 55.530 54.000 0.055 0.000 0.885 93 D CB 0.875 41.700 40.800 0.041 0.000 1.147 93 D HN 0.421 nan 8.370 nan 0.000 0.478 94 G N 1.707 110.564 108.800 0.094 0.000 2.205 94 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.261 94 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.261 94 G C 0.484 175.429 174.900 0.076 0.000 0.980 94 G CA 0.004 45.147 45.100 0.071 0.000 0.632 94 G HN 0.392 nan 8.290 nan 0.000 0.533 95 K N 0.393 120.845 120.400 0.086 0.000 2.138 95 K HA 0.433 4.752 4.320 -0.001 0.000 0.251 95 K C 0.721 177.386 176.600 0.108 0.000 1.015 95 K CA -0.399 55.928 56.287 0.066 0.000 0.917 95 K CB 0.461 32.976 32.500 0.026 0.000 1.021 95 K HN 0.358 nan 8.250 nan 0.000 0.485 96 R N 1.554 122.097 120.500 0.071 0.000 2.198 96 R HA 0.384 4.723 4.340 -0.001 0.000 0.339 96 R C -0.173 176.167 176.300 0.067 0.000 1.020 96 R CA -0.239 55.911 56.100 0.084 0.000 0.864 96 R CB 0.269 30.596 30.300 0.045 0.000 1.105 96 R HN 0.427 nan 8.270 nan 0.000 0.463 97 I N 2.302 122.938 120.570 0.111 0.000 2.378 97 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 97 I C 0.367 176.516 176.117 0.053 0.000 0.992 97 I CA -0.904 60.414 61.300 0.030 0.000 1.154 97 I CB 1.933 39.870 38.000 -0.103 0.000 1.315 97 I HN 0.571 nan 8.210 nan 0.000 0.448 98 A N 6.680 129.510 122.820 0.017 0.000 2.450 98 A HA 0.551 4.871 4.320 -0.001 0.000 0.255 98 A C -0.085 177.515 177.584 0.028 0.000 1.096 98 A CA -0.270 51.781 52.037 0.023 0.000 0.778 98 A CB 0.273 19.276 19.000 0.004 0.000 1.031 98 A HN 0.651 nan 8.150 nan 0.000 0.494 99 V N 1.157 121.100 119.914 0.049 0.000 2.656 99 V HA 0.610 4.729 4.120 -0.001 0.000 0.307 99 V C -1.849 174.287 176.094 0.070 0.000 1.051 99 V CA -1.558 60.776 62.300 0.056 0.000 0.893 99 V CB 1.743 33.611 31.823 0.076 0.000 0.999 99 V HN 0.692 nan 8.190 nan 0.000 0.426 100 P HA 0.162 nan 4.420 nan 0.000 0.221 100 P C 0.662 178.033 177.300 0.120 0.000 1.150 100 P CA 1.528 64.710 63.100 0.137 0.000 0.800 100 P CB 0.451 32.248 31.700 0.162 0.000 0.787 101 G N -0.567 108.286 108.800 0.089 0.000 2.717 101 G HA2 0.185 4.144 3.960 -0.001 0.000 0.300 101 G HA3 0.185 4.144 3.960 -0.001 0.000 0.300 101 G C 0.169 175.096 174.900 0.046 0.000 1.424 101 G CA -0.581 44.567 45.100 0.080 0.000 1.033 101 G HN -0.062 nan 8.290 nan 0.000 0.577 102 R N 0.767 121.240 120.500 -0.045 0.000 2.117 102 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 102 R C 0.856 177.032 176.300 -0.208 0.000 1.143 102 R CA 1.633 57.620 56.100 -0.189 0.000 0.968 102 R CB -0.113 29.921 30.300 -0.443 0.000 0.863 102 R HN 0.598 nan 8.270 nan 0.000 0.444 103 Y N 0.582 120.902 120.300 0.034 0.000 2.461 103 Y HA 0.072 4.621 4.550 -0.001 0.000 0.277 103 Y C 0.633 176.540 175.900 0.012 0.000 1.182 103 Y CA 0.378 58.390 58.100 -0.147 0.000 1.276 103 Y CB 0.006 38.400 38.460 -0.110 0.000 1.087 103 Y HN 0.056 nan 8.280 nan 0.000 0.519 104 T N -3.978 110.727 114.554 0.252 0.000 2.899 104 T HA 0.055 4.405 4.350 -0.001 0.000 0.295 104 T C 1.441 176.324 174.700 0.306 0.000 1.033 104 T CA -0.171 62.058 62.100 0.216 0.000 1.084 104 T CB 1.466 70.399 68.868 0.108 0.000 0.979 104 T HN 0.147 nan 8.240 nan 0.000 0.532 105 T N 1.875 116.550 114.554 0.202 0.000 2.788 105 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 105 T C 2.361 177.093 174.700 0.054 0.000 1.044 105 T CA 1.353 63.540 62.100 0.145 0.000 1.139 105 T CB -0.758 68.152 68.868 0.071 0.000 0.867 105 T HN 0.832 nan 8.240 nan 0.000 0.454 106 A N 1.886 124.727 122.820 0.034 0.000 1.972 106 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 106 A C 2.309 179.891 177.584 -0.004 0.000 1.169 106 A CA 1.345 53.383 52.037 0.001 0.000 0.635 106 A CB -0.534 18.459 19.000 -0.011 0.000 0.810 106 A HN 0.376 nan 8.150 nan 0.000 0.446 107 N N -0.244 118.485 118.700 0.049 0.000 2.135 107 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 107 N C 1.714 177.223 175.510 -0.001 0.000 1.027 107 N CA 1.442 54.526 53.050 0.056 0.000 0.849 107 N CB -0.339 38.222 38.487 0.124 0.000 1.002 107 N HN 0.373 nan 8.380 nan 0.000 0.425 108 L N 1.713 122.886 121.223 -0.084 0.000 2.013 108 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 108 L C 2.178 178.969 176.870 -0.131 0.000 1.073 108 L CA 1.421 56.109 54.840 -0.252 0.000 0.753 108 L CB -0.871 40.878 42.059 -0.517 0.000 0.890 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 L N -1.432 119.727 121.223 -0.105 0.000 2.012 109 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 109 L C 2.513 179.157 176.870 -0.377 0.000 1.073 109 L CA 1.309 56.041 54.840 -0.179 0.000 0.748 109 L CB -0.759 41.255 42.059 -0.075 0.000 0.891 109 L HN 0.378 nan 8.230 nan 0.000 0.431 110 L N 0.211 121.285 121.223 -0.248 0.000 2.012 110 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 110 L C 2.411 179.176 176.870 -0.176 0.000 1.073 110 L CA 1.875 56.538 54.840 -0.294 0.000 0.748 110 L CB -0.503 41.400 42.059 -0.259 0.000 0.891 110 L HN 0.080 nan 8.230 nan 0.000 0.431 111 K N -0.878 119.530 120.400 0.013 0.000 2.360 111 K HA -0.112 4.207 4.320 -0.001 0.000 0.201 111 K C 1.927 178.523 176.600 -0.006 0.000 1.046 111 K CA 1.235 57.598 56.287 0.127 0.000 0.945 111 K CB -0.177 32.367 32.500 0.073 0.000 0.750 111 K HN 0.376 nan 8.250 nan 0.000 0.464 112 L N -0.762 120.363 121.223 -0.164 0.000 2.298 112 L HA 0.063 4.403 4.340 -0.001 0.000 0.209 112 L C 2.263 178.952 176.870 -0.301 0.000 1.084 112 L CA 0.379 55.129 54.840 -0.151 0.000 0.816 112 L CB -0.083 41.921 42.059 -0.092 0.000 0.967 112 L HN 0.123 nan 8.230 nan 0.000 0.460 113 A N -0.612 121.759 122.820 -0.747 0.000 1.975 113 A HA 0.137 4.457 4.320 -0.001 0.000 0.215 113 A C 0.891 178.330 177.584 -0.242 0.000 1.170 113 A CA 0.544 52.100 52.037 -0.801 0.000 0.656 113 A CB 0.172 18.364 19.000 -1.347 0.000 0.821 113 A HN 0.114 nan 8.150 nan 0.000 0.449 114 V N 1.694 121.511 119.914 -0.161 0.000 2.357 114 V HA 0.178 4.297 4.120 -0.001 0.000 0.281 114 V C 0.074 176.279 176.094 0.184 0.000 1.015 114 V CA -0.373 61.934 62.300 0.011 0.000 0.827 114 V CB 0.908 32.687 31.823 -0.074 0.000 1.018 114 V HN 0.665 nan 8.190 nan 0.000 0.432 115 E N 1.438 121.709 120.200 0.118 0.000 2.403 115 E HA 0.171 4.521 4.350 -0.001 0.000 0.187 115 E C -0.675 175.960 176.600 0.058 0.000 1.073 115 E CA -0.125 56.328 56.400 0.089 0.000 0.888 115 E CB 0.318 30.052 29.700 0.057 0.000 1.035 115 E HN 0.548 nan 8.360 nan 0.000 0.471 116 D N 0.410 120.884 120.400 0.124 0.000 2.362 116 D HA 0.201 4.840 4.640 -0.001 0.000 0.228 116 D C -1.391 174.994 176.300 0.141 0.000 1.326 116 D CA -0.343 53.682 54.000 0.042 0.000 0.927 116 D CB 0.446 41.266 40.800 0.033 0.000 1.501 116 D HN 0.184 nan 8.370 nan 0.000 0.519 117 F N -0.954 118.977 119.950 -0.030 0.000 2.831 117 F HA 0.589 5.115 4.527 -0.001 0.000 0.318 117 F C -1.205 174.577 175.800 -0.029 0.000 1.174 117 F CA -1.016 56.966 58.000 -0.031 0.000 0.918 117 F CB 1.199 40.176 39.000 -0.039 0.000 1.364 117 F HN -0.235 nan 8.300 nan 0.000 0.475 118 E N 2.885 123.165 120.200 0.133 0.000 2.101 118 E HA 0.308 4.658 4.350 -0.001 0.000 0.260 118 E C -2.683 174.011 176.600 0.156 0.000 0.897 118 E CA -2.128 54.273 56.400 0.001 0.000 0.744 118 E CB 1.468 31.183 29.700 0.024 0.000 1.140 118 E HN 0.268 nan 8.360 nan 0.000 0.419 119 P HA 0.050 nan 4.420 nan 0.000 0.282 119 P C -0.289 177.057 177.300 0.077 0.000 1.274 119 P CA -0.263 62.956 63.100 0.200 0.000 0.770 119 P CB 1.039 32.804 31.700 0.108 0.000 0.867 120 V N 3.987 123.952 119.914 0.085 0.000 2.259 120 V HA 0.130 4.249 4.120 -0.001 0.000 0.267 120 V C 1.031 177.145 176.094 0.034 0.000 1.051 120 V CA -0.531 61.794 62.300 0.041 0.000 0.830 120 V CB -0.042 31.801 31.823 0.033 0.000 1.080 120 V HN 0.522 nan 8.190 nan 0.000 0.467 124 F N 1.538 121.523 119.950 0.058 0.000 2.120 124 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 124 F C 1.154 176.980 175.800 0.043 0.000 1.095 124 F CA 1.895 59.942 58.000 0.080 0.000 1.249 124 F CB -1.338 37.774 39.000 0.186 0.000 0.995 124 F HN 0.297 nan 8.300 nan 0.000 0.480 125 D N -0.384 119.158 120.400 -1.430 0.000 2.370 125 D HA -0.065 4.574 4.640 -0.001 0.000 0.256 125 D C 1.644 177.672 176.300 -0.454 0.000 1.197 125 D CA 0.436 53.765 54.000 -1.119 0.000 0.922 125 D CB -0.493 39.709 40.800 -0.995 0.000 0.911 125 D HN 0.574 nan 8.370 nan 0.000 0.517 126 R N -0.405 119.920 120.500 -0.292 0.000 2.526 126 R HA 0.178 4.518 4.340 -0.001 0.000 0.346 126 R C 1.133 177.361 176.300 -0.120 0.000 0.926 126 R CA -0.207 55.790 56.100 -0.171 0.000 1.147 126 R CB 0.403 30.631 30.300 -0.121 0.000 1.629 126 R HN 0.034 nan 8.270 nan 0.000 0.516 127 I N 1.397 121.907 120.570 -0.101 0.000 2.142 127 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 127 I C 2.167 178.230 176.117 -0.091 0.000 1.078 127 I CA 1.377 62.641 61.300 -0.059 0.000 1.343 127 I CB -0.737 37.259 38.000 -0.007 0.000 1.046 127 I HN 0.162 nan 8.210 nan 0.000 0.405 128 I N 0.618 121.104 120.570 -0.140 0.000 2.163 128 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 128 I C 2.661 178.654 176.117 -0.206 0.000 1.085 128 I CA 1.488 62.653 61.300 -0.225 0.000 1.347 128 I CB -1.208 36.540 38.000 -0.419 0.000 1.044 128 I HN 0.426 nan 8.210 nan 0.000 0.408 129 Q N 0.808 120.500 119.800 -0.179 0.000 2.061 129 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 129 Q C 2.326 178.273 176.000 -0.088 0.000 0.984 129 Q CA 2.358 58.084 55.803 -0.129 0.000 0.846 129 Q CB -0.067 28.606 28.738 -0.108 0.000 0.902 129 Q HN 0.493 nan 8.270 nan 0.000 0.421 130 A N -0.191 122.583 122.820 -0.078 0.000 1.986 130 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 130 A C 2.155 179.712 177.584 -0.045 0.000 1.171 130 A CA 1.704 53.710 52.037 -0.052 0.000 0.640 130 A CB -0.636 18.338 19.000 -0.043 0.000 0.811 130 A HN 0.330 nan 8.150 nan 0.000 0.451 131 V N -0.207 119.673 119.914 -0.056 0.000 2.323 131 V HA -0.197 3.923 4.120 -0.001 0.000 0.244 131 V C 2.516 178.590 176.094 -0.034 0.000 1.041 131 V CA 1.720 63.994 62.300 -0.044 0.000 1.025 131 V CB -0.760 31.034 31.823 -0.049 0.000 0.656 131 V HN 0.566 nan 8.190 nan 0.000 0.451 132 L N 0.017 121.212 121.223 -0.046 0.000 2.079 132 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 132 L C 1.682 178.542 176.870 -0.016 0.000 1.081 132 L CA 1.429 56.254 54.840 -0.024 0.000 0.752 132 L CB -0.518 41.520 42.059 -0.035 0.000 0.896 132 L HN 0.354 nan 8.230 nan 0.000 0.433 133 D N -0.136 120.248 120.400 -0.026 0.000 2.325 133 D HA 0.006 4.646 4.640 -0.001 0.000 0.225 133 D C 0.245 176.536 176.300 -0.014 0.000 1.096 133 D CA 0.100 54.089 54.000 -0.018 0.000 0.844 133 D CB 0.026 40.813 40.800 -0.023 0.000 0.925 133 D HN 0.240 nan 8.370 nan 0.000 0.513 134 E N -0.132 120.059 120.200 -0.014 0.000 2.440 134 E HA -0.305 4.045 4.350 -0.001 0.000 0.246 134 E C 0.822 177.416 176.600 -0.011 0.000 1.165 134 E CA 0.410 56.803 56.400 -0.010 0.000 0.726 134 E CB -1.128 28.568 29.700 -0.005 0.000 1.271 134 E HN 0.470 nan 8.360 nan 0.000 0.397 135 E N 0.378 120.569 120.200 -0.015 0.000 2.216 135 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 135 E C 0.854 177.449 176.600 -0.009 0.000 0.988 135 E CA 1.204 57.596 56.400 -0.013 0.000 0.834 135 E CB 0.517 30.206 29.700 -0.019 0.000 0.772 135 E HN 0.292 nan 8.360 nan 0.000 0.479 136 V N -3.371 116.537 119.914 -0.010 0.000 3.182 136 V HA 0.287 4.407 4.120 -0.001 0.000 0.308 136 V C 0.162 176.252 176.094 -0.008 0.000 1.240 136 V CA -0.811 61.487 62.300 -0.005 0.000 1.063 136 V CB 1.686 33.506 31.823 -0.004 0.000 1.076 136 V HN -0.125 nan 8.190 nan 0.000 0.446 137 D N 0.740 121.137 120.400 -0.005 0.000 2.240 137 D HA 0.423 5.063 4.640 -0.001 0.000 0.206 137 D C 0.629 176.914 176.300 -0.025 0.000 0.963 137 D CA 1.789 55.783 54.000 -0.011 0.000 0.863 137 D CB 1.195 41.992 40.800 -0.005 0.000 0.973 137 D HN 0.963 nan 8.370 nan 0.000 0.501 138 A N -0.055 122.745 122.820 -0.033 0.000 2.602 138 A HA 0.648 4.967 4.320 -0.001 0.000 0.290 138 A C -0.802 176.750 177.584 -0.054 0.000 1.114 138 A CA -0.300 51.704 52.037 -0.055 0.000 0.683 138 A CB 1.961 20.912 19.000 -0.082 0.000 1.281 138 A HN 0.081 nan 8.150 nan 0.000 0.416 139 G N -0.535 108.228 108.800 -0.062 0.000 2.638 139 G HA2 0.618 4.577 3.960 -0.001 0.000 0.302 139 G HA3 0.618 4.577 3.960 -0.001 0.000 0.302 139 G C -1.747 173.123 174.900 -0.051 0.000 1.365 139 G CA -0.503 44.569 45.100 -0.046 0.000 0.987 139 G HN 1.069 nan 8.290 nan 0.000 0.495 140 L N 1.937 123.139 121.223 -0.035 0.000 2.264 140 L HA 0.643 4.982 4.340 -0.001 0.000 0.289 140 L C -0.533 176.348 176.870 0.017 0.000 1.044 140 L CA -0.636 54.186 54.840 -0.030 0.000 0.807 140 L CB 0.921 42.957 42.059 -0.038 0.000 1.192 140 L HN 0.362 nan 8.230 nan 0.000 0.425 141 L N 6.997 128.239 121.223 0.031 0.000 2.298 141 L HA 0.409 4.749 4.340 -0.001 0.000 0.284 141 L C 0.961 177.863 176.870 0.053 0.000 1.013 141 L CA -0.246 54.641 54.840 0.078 0.000 0.824 141 L CB 1.342 43.474 42.059 0.122 0.000 1.221 141 L HN 0.746 nan 8.230 nan 0.000 0.418 142 I N -2.155 118.395 120.570 -0.032 0.000 3.941 142 I HA 0.197 4.366 4.170 -0.001 0.000 0.321 142 I C 0.828 176.793 176.117 -0.254 0.000 1.284 142 I CA 0.028 61.225 61.300 -0.173 0.000 1.226 142 I CB 0.077 37.890 38.000 -0.312 0.000 1.045 142 I HN 0.548 nan 8.210 nan 0.000 0.420 143 H N 2.061 121.196 119.070 0.108 0.000 3.547 143 H HA 0.248 4.803 4.556 -0.001 0.000 0.202 143 H C 1.029 176.359 175.328 0.003 0.000 1.614 143 H CA 0.129 56.238 56.048 0.101 0.000 1.663 143 H CB -0.109 29.630 29.762 -0.038 0.000 1.038 143 H HN 0.132 nan 8.280 nan 0.000 0.903 144 E N 1.231 121.270 120.200 -0.268 0.000 2.510 144 E HA -0.067 4.283 4.350 -0.001 0.000 0.202 144 E C 1.652 178.190 176.600 -0.104 0.000 1.072 144 E CA 0.756 56.782 56.400 -0.624 0.000 0.883 144 E CB -0.741 28.482 29.700 -0.796 0.000 0.818 144 E HN 0.701 nan 8.360 nan 0.000 0.548 145 G N 2.230 111.084 108.800 0.090 0.000 2.422 145 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 145 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 145 G C 1.653 176.718 174.900 0.275 0.000 1.146 145 G CA 0.883 46.101 45.100 0.197 0.000 0.769 145 G HN 0.547 nan 8.290 nan 0.000 0.547 146 Q N 0.399 120.363 119.800 0.272 0.000 2.376 146 Q HA -0.090 4.249 4.340 -0.001 0.000 0.211 146 Q C 2.055 178.234 176.000 0.299 0.000 0.986 146 Q CA 1.558 57.575 55.803 0.357 0.000 0.886 146 Q CB -0.552 28.384 28.738 0.332 0.000 0.927 146 Q HN 0.732 nan 8.270 nan 0.000 0.457 147 I N -4.545 116.104 120.570 0.131 0.000 4.050 147 I HA 0.384 4.554 4.170 -0.001 0.000 0.327 147 I C 0.962 176.992 176.117 -0.145 0.000 1.473 147 I CA 0.043 61.329 61.300 -0.023 0.000 1.124 147 I CB 1.230 39.241 38.000 0.018 0.000 1.129 147 I HN -0.015 nan 8.210 nan 0.000 0.428 148 T N -0.515 113.971 114.554 -0.112 0.000 3.009 148 T HA 0.096 4.446 4.350 -0.001 0.000 0.267 148 T C 1.463 176.115 174.700 -0.078 0.000 0.942 148 T CA 0.461 62.486 62.100 -0.126 0.000 0.883 148 T CB -0.192 68.660 68.868 -0.026 0.000 1.192 148 T HN 0.501 nan 8.240 nan 0.000 0.524 149 Y N 1.404 121.802 120.300 0.163 0.000 2.228 149 Y HA 0.067 4.617 4.550 -0.001 0.000 0.285 149 Y C 2.239 178.245 175.900 0.177 0.000 1.178 149 Y CA 1.042 59.302 58.100 0.265 0.000 1.202 149 Y CB -1.333 37.229 38.460 0.170 0.000 0.974 149 Y HN 0.193 nan 8.280 nan 0.000 0.527 150 A N 0.868 123.525 122.820 -0.273 0.000 2.019 150 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 150 A C 1.736 179.262 177.584 -0.097 0.000 1.164 150 A CA 1.697 53.673 52.037 -0.102 0.000 0.644 150 A CB -0.791 18.055 19.000 -0.257 0.000 0.805 150 A HN 0.563 nan 8.150 nan 0.000 0.449 151 D N -1.324 118.923 120.400 -0.255 0.000 2.310 151 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 151 D C 0.432 176.503 176.300 -0.382 0.000 0.965 151 D CA 1.038 54.811 54.000 -0.378 0.000 0.879 151 D CB -0.244 40.205 40.800 -0.586 0.000 0.921 151 D HN 0.694 nan 8.370 nan 0.000 0.510 152 Y N -0.435 119.884 120.300 0.031 0.000 2.524 152 Y HA 0.360 4.909 4.550 -0.001 0.000 0.266 152 Y C 1.787 177.717 175.900 0.050 0.000 1.180 152 Y CA -0.193 57.931 58.100 0.039 0.000 1.244 152 Y CB 0.333 38.824 38.460 0.051 0.000 1.125 152 Y HN -0.048 nan 8.280 nan 0.000 0.524 153 G N 0.686 109.572 108.800 0.144 0.000 2.168 153 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 153 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 153 G C -0.031 174.962 174.900 0.154 0.000 0.997 153 G CA 0.227 45.399 45.100 0.119 0.000 0.708 153 G HN 0.325 nan 8.290 nan 0.000 0.520 154 L N -0.085 121.279 121.223 0.234 0.000 2.387 154 L HA 0.739 5.079 4.340 -0.001 0.000 0.266 154 L C 0.502 177.532 176.870 0.267 0.000 1.059 154 L CA -0.932 54.035 54.840 0.212 0.000 0.801 154 L CB 1.259 43.450 42.059 0.220 0.000 1.223 154 L HN 0.192 nan 8.230 nan 0.000 0.456 155 K N 0.470 120.926 120.400 0.093 0.000 2.469 155 K HA 0.314 4.634 4.320 -0.001 0.000 0.254 155 K C -1.224 175.247 176.600 -0.215 0.000 0.939 155 K CA -0.685 55.627 56.287 0.041 0.000 0.812 155 K CB 1.606 34.157 32.500 0.086 0.000 1.301 155 K HN 0.577 nan 8.250 nan 0.000 0.433 156 C N 2.424 121.527 119.300 -0.327 0.000 2.648 156 C HA 0.199 4.659 4.460 -0.001 0.000 0.415 156 C C 1.703 176.625 174.990 -0.113 0.000 1.366 156 C CA -0.061 58.770 59.018 -0.312 0.000 1.756 156 C CB -1.224 26.389 27.740 -0.212 0.000 2.549 156 C HN 0.607 nan 8.230 nan 0.000 0.597 157 V N 4.280 124.130 119.914 -0.107 0.000 3.621 157 V HA 0.367 4.487 4.120 -0.001 0.000 0.263 157 V C 0.287 176.357 176.094 -0.040 0.000 1.272 157 V CA 0.358 62.624 62.300 -0.057 0.000 1.080 157 V CB -0.513 31.271 31.823 -0.064 0.000 0.816 157 V HN 0.773 nan 8.190 nan 0.000 0.451 158 L N 1.414 122.608 121.223 -0.049 0.000 2.528 158 L HA 0.573 4.912 4.340 -0.001 0.000 0.267 158 L C -1.899 174.983 176.870 0.020 0.000 0.961 158 L CA -0.244 54.585 54.840 -0.019 0.000 0.866 158 L CB 1.898 43.910 42.059 -0.078 0.000 1.248 158 L HN 0.117 nan 8.230 nan 0.000 0.404 159 D N 5.484 125.940 120.400 0.093 0.000 2.428 159 D HA 0.203 4.843 4.640 -0.001 0.000 0.221 159 D C 1.187 177.622 176.300 0.225 0.000 1.123 159 D CA -0.312 53.788 54.000 0.166 0.000 0.869 159 D CB 1.366 42.292 40.800 0.209 0.000 1.032 159 D HN 0.623 nan 8.370 nan 0.000 0.506 160 L N 3.176 124.522 121.223 0.205 0.000 2.189 160 L HA -0.133 4.207 4.340 -0.001 0.000 0.214 160 L C 2.271 179.369 176.870 0.381 0.000 1.097 160 L CA 0.923 55.910 54.840 0.245 0.000 0.764 160 L CB -0.246 41.903 42.059 0.150 0.000 0.900 160 L HN 0.591 nan 8.230 nan 0.000 0.436 161 W N 1.496 122.937 121.300 0.235 0.000 2.409 161 W HA -0.164 4.496 4.660 -0.001 0.000 0.299 161 W C 1.779 178.463 176.519 0.274 0.000 1.203 161 W CA 1.275 58.768 57.345 0.247 0.000 1.298 161 W CB -0.106 29.455 29.460 0.168 0.000 1.127 161 W HN 0.243 nan 8.180 nan 0.000 0.528 162 D N -0.083 120.401 120.400 0.141 0.000 2.144 162 D HA -0.214 4.426 4.640 -0.001 0.000 0.199 162 D C 1.647 177.916 176.300 -0.051 0.000 0.984 162 D CA 1.663 55.660 54.000 -0.005 0.000 0.834 162 D CB -1.156 39.728 40.800 0.140 0.000 0.955 162 D HN 0.351 nan 8.370 nan 0.000 0.465 163 W N 1.145 122.412 121.300 -0.056 0.000 2.381 163 W HA -0.147 4.513 4.660 -0.001 0.000 0.301 163 W C 2.268 178.747 176.519 -0.068 0.000 1.205 163 W CA 1.047 58.366 57.345 -0.043 0.000 1.285 163 W CB -0.390 29.078 29.460 0.014 0.000 1.133 163 W HN 0.076 nan 8.180 nan 0.000 0.521 164 W N 0.814 122.042 121.300 -0.120 0.000 2.418 164 W HA -0.139 4.521 4.660 -0.001 0.000 0.292 164 W C 2.092 178.229 176.519 -0.636 0.000 1.213 164 W CA 1.694 58.828 57.345 -0.352 0.000 1.283 164 W CB -1.051 28.328 29.460 -0.134 0.000 1.119 164 W HN -0.106 nan 8.180 nan 0.000 0.542 165 S N 0.854 116.114 115.700 -0.733 0.000 2.399 165 S HA -0.206 4.264 4.470 -0.001 0.000 0.231 165 S C 1.521 175.762 174.600 -0.598 0.000 1.022 165 S CA 1.670 59.389 58.200 -0.803 0.000 0.983 165 S CB -0.294 62.428 63.200 -0.797 0.000 0.803 165 S HN 0.399 nan 8.310 nan 0.000 0.480 166 E N -0.286 119.573 120.200 -0.568 0.000 2.358 166 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 166 E C 2.145 178.390 176.600 -0.592 0.000 1.010 166 E CA 0.553 56.657 56.400 -0.494 0.000 0.856 166 E CB 0.115 29.549 29.700 -0.443 0.000 0.795 166 E HN 0.476 nan 8.360 nan 0.000 0.504 167 Q N -0.463 118.850 119.800 -0.811 0.000 2.226 167 Q HA 0.134 4.473 4.340 -0.001 0.000 0.199 167 Q C 0.718 176.292 176.000 -0.711 0.000 0.945 167 Q CA 0.479 55.809 55.803 -0.787 0.000 0.861 167 Q CB 0.721 28.873 28.738 -0.976 0.000 0.953 167 Q HN 0.112 nan 8.270 nan 0.000 0.490 168 V N 0.627 119.994 119.914 -0.911 0.000 3.048 168 V HA 0.315 4.435 4.120 -0.001 0.000 0.303 168 V C -1.621 174.096 176.094 -0.629 0.000 1.214 168 V CA -0.813 61.052 62.300 -0.726 0.000 0.984 168 V CB 2.264 33.612 31.823 -0.791 0.000 1.054 168 V HN -0.076 nan 8.190 nan 0.000 0.430 169 K N 6.202 126.400 120.400 -0.337 0.000 2.535 169 K HA 0.586 4.906 4.320 -0.001 0.000 0.242 169 K C -1.035 175.541 176.600 -0.039 0.000 1.210 169 K CA 0.142 56.325 56.287 -0.173 0.000 1.178 169 K CB -0.149 32.285 32.500 -0.110 0.000 1.778 169 K HN 0.566 nan 8.250 nan 0.000 0.372 170 L N 0.426 121.676 121.223 0.045 0.000 2.568 170 L HA 0.434 4.774 4.340 -0.001 0.000 0.257 170 L C -2.536 174.604 176.870 0.450 0.000 1.024 170 L CA -2.410 52.547 54.840 0.195 0.000 0.854 170 L CB 2.434 44.580 42.059 0.145 0.000 1.460 170 L HN 0.047 nan 8.230 nan 0.000 0.409 171 P HA 0.039 nan 4.420 nan 0.000 0.271 171 P C -1.076 176.361 177.300 0.229 0.000 1.233 171 P CA -0.131 63.086 63.100 0.195 0.000 0.795 171 P CB 0.525 32.033 31.700 -0.320 0.000 0.936 172 L N 2.965 124.211 121.223 0.037 0.000 2.277 172 L HA 0.374 4.713 4.340 -0.001 0.000 0.284 172 L C -2.432 174.250 176.870 -0.313 0.000 1.028 172 L CA -2.365 52.220 54.840 -0.424 0.000 0.835 172 L CB 1.558 43.403 42.059 -0.356 0.000 1.215 172 L HN 0.181 nan 8.230 nan 0.000 0.425 173 P HA 0.136 nan 4.420 nan 0.000 0.271 173 P C 0.035 177.238 177.300 -0.161 0.000 1.233 173 P CA 0.107 63.086 63.100 -0.202 0.000 0.764 173 P CB 1.034 32.621 31.700 -0.189 0.000 0.825 174 L N 2.203 123.374 121.223 -0.087 0.000 2.590 174 L HA 0.414 4.754 4.340 -0.001 0.000 0.181 174 L C 1.318 178.162 176.870 -0.042 0.000 1.134 174 L CA 0.427 55.224 54.840 -0.072 0.000 0.850 174 L CB -0.601 41.397 42.059 -0.102 0.000 1.172 174 L HN 0.376 nan 8.230 nan 0.000 0.498 175 G N 0.347 109.118 108.800 -0.048 0.000 2.420 175 G HA2 0.719 4.679 3.960 -0.001 0.000 0.331 175 G HA3 0.719 4.679 3.960 -0.001 0.000 0.331 175 G C -1.253 173.644 174.900 -0.005 0.000 1.168 175 G CA -0.303 44.785 45.100 -0.020 0.000 0.936 175 G HN -0.052 nan 8.290 nan 0.000 0.479 176 L N 0.426 121.648 121.223 -0.002 0.000 2.350 176 L HA 0.465 4.805 4.340 -0.001 0.000 0.260 176 L C -0.141 176.725 176.870 -0.007 0.000 1.015 176 L CA -0.952 53.871 54.840 -0.028 0.000 0.821 176 L CB 2.624 44.623 42.059 -0.100 0.000 1.370 176 L HN 0.463 nan 8.230 nan 0.000 0.416 177 N N 0.639 119.339 118.700 -0.000 0.000 2.419 177 N HA 0.631 5.371 4.740 -0.001 0.000 0.277 177 N C -1.113 174.399 175.510 0.005 0.000 1.006 177 N CA -0.286 52.794 53.050 0.049 0.000 0.923 177 N CB 1.770 40.322 38.487 0.108 0.000 1.140 177 N HN 0.677 nan 8.380 nan 0.000 0.488 178 A N 3.872 126.690 122.820 -0.002 0.000 2.342 178 A HA 0.558 4.878 4.320 -0.001 0.000 0.323 178 A C -0.762 176.891 177.584 0.114 0.000 1.125 178 A CA -0.651 51.394 52.037 0.013 0.000 0.785 178 A CB 0.824 19.764 19.000 -0.101 0.000 1.221 178 A HN 0.740 nan 8.150 nan 0.000 0.463 179 I N 1.990 122.688 120.570 0.214 0.000 2.436 179 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 179 I C 0.337 176.607 176.117 0.255 0.000 1.010 179 I CA -0.861 60.554 61.300 0.192 0.000 1.098 179 I CB 1.221 39.259 38.000 0.063 0.000 1.266 179 I HN 0.866 nan 8.210 nan 0.000 0.434 180 R N 5.288 125.871 120.500 0.139 0.000 2.638 180 R HA 0.025 4.365 4.340 -0.001 0.000 0.268 180 R C 0.762 176.987 176.300 -0.126 0.000 1.006 180 R CA 0.534 56.476 56.100 -0.263 0.000 1.088 180 R CB 0.553 30.670 30.300 -0.305 0.000 0.950 180 R HN 0.664 nan 8.270 nan 0.000 0.419 181 R N 1.422 121.826 120.500 -0.160 0.000 2.276 181 R HA -0.073 4.266 4.340 -0.001 0.000 0.203 181 R C 0.909 177.178 176.300 -0.051 0.000 1.017 181 R CA 1.184 57.246 56.100 -0.062 0.000 1.010 181 R CB 0.072 30.343 30.300 -0.048 0.000 0.900 181 R HN 0.719 nan 8.270 nan 0.000 0.469 182 D N 0.453 120.804 120.400 -0.081 0.000 2.349 182 D HA -0.055 4.584 4.640 -0.001 0.000 0.224 182 D C 0.340 176.629 176.300 -0.018 0.000 1.029 182 D CA 0.173 54.145 54.000 -0.046 0.000 0.879 182 D CB 0.170 40.932 40.800 -0.062 0.000 0.906 182 D HN 0.144 nan 8.370 nan 0.000 0.528 183 L N 1.752 122.964 121.223 -0.020 0.000 2.395 183 L HA 0.135 4.475 4.340 -0.001 0.000 0.269 183 L C 1.208 178.096 176.870 0.029 0.000 1.133 183 L CA -0.755 54.084 54.840 -0.003 0.000 0.812 183 L CB 1.308 43.356 42.059 -0.018 0.000 1.125 183 L HN -0.007 nan 8.230 nan 0.000 0.452 184 S N 1.131 116.857 115.700 0.042 0.000 2.576 184 S HA 0.076 4.546 4.470 -0.001 0.000 0.272 184 S C 1.125 175.785 174.600 0.100 0.000 1.352 184 S CA -0.863 57.394 58.200 0.095 0.000 1.021 184 S CB 1.227 64.507 63.200 0.132 0.000 0.887 184 S HN 0.353 nan 8.310 nan 0.000 0.542 185 V N 1.518 121.502 119.914 0.117 0.000 2.490 185 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 185 V C 2.733 178.915 176.094 0.147 0.000 1.061 185 V CA 2.289 64.656 62.300 0.112 0.000 1.064 185 V CB -1.299 30.584 31.823 0.100 0.000 0.670 185 V HN 1.010 nan 8.190 nan 0.000 0.461 186 E N 0.039 120.354 120.200 0.192 0.000 2.023 186 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 186 E C 2.221 179.024 176.600 0.339 0.000 1.003 186 E CA 1.896 58.469 56.400 0.289 0.000 0.809 186 E CB -0.090 29.805 29.700 0.326 0.000 0.755 186 E HN 0.414 nan 8.360 nan 0.000 0.449 187 V N 0.986 121.046 119.914 0.244 0.000 2.407 187 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 187 V C 2.307 178.457 176.094 0.094 0.000 1.055 187 V CA 1.889 64.264 62.300 0.124 0.000 1.049 187 V CB -0.527 31.319 31.823 0.038 0.000 0.662 187 V HN 0.319 nan 8.190 nan 0.000 0.455 188 Q N -0.324 119.538 119.800 0.104 0.000 2.020 188 Q HA -0.285 4.055 4.340 -0.001 0.000 0.202 188 Q C 2.358 178.429 176.000 0.119 0.000 0.982 188 Q CA 2.057 57.924 55.803 0.106 0.000 0.838 188 Q CB -0.187 28.604 28.738 0.088 0.000 0.899 188 Q HN 0.597 nan 8.270 nan 0.000 0.423 189 E N 0.756 121.025 120.200 0.115 0.000 2.072 189 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 189 E C 1.732 178.375 176.600 0.071 0.000 0.985 189 E CA 1.206 57.663 56.400 0.094 0.000 0.801 189 E CB 0.035 29.802 29.700 0.111 0.000 0.750 189 E HN 0.197 nan 8.360 nan 0.000 0.452 190 E N -0.396 119.859 120.200 0.092 0.000 2.051 190 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 190 E C 1.760 178.293 176.600 -0.112 0.000 0.991 190 E CA 1.327 57.714 56.400 -0.022 0.000 0.799 190 E CB -0.620 28.968 29.700 -0.186 0.000 0.748 190 E HN 0.375 nan 8.360 nan 0.000 0.449 191 F N 0.267 120.111 119.950 -0.176 0.000 2.171 191 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 191 F C 1.960 177.691 175.800 -0.116 0.000 1.090 191 F CA 1.240 59.145 58.000 -0.159 0.000 1.293 191 F CB -0.339 38.588 39.000 -0.122 0.000 1.013 191 F HN 0.221 nan 8.300 nan 0.000 0.486 192 L N 0.915 122.099 121.223 -0.065 0.000 2.046 192 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 192 L C 2.569 179.288 176.870 -0.251 0.000 1.077 192 L CA 1.938 56.693 54.840 -0.142 0.000 0.747 192 L CB -0.965 41.072 42.059 -0.037 0.000 0.896 192 L HN 0.186 nan 8.230 nan 0.000 0.432 193 R N 0.026 120.415 120.500 -0.185 0.000 2.073 193 R HA -0.022 4.317 4.340 -0.001 0.000 0.234 193 R C 1.234 177.398 176.300 -0.227 0.000 1.134 193 R CA 0.891 56.893 56.100 -0.163 0.000 0.952 193 R CB -0.400 29.851 30.300 -0.082 0.000 0.850 193 R HN 0.506 nan 8.270 nan 0.000 0.433 197 E N 1.120 121.287 120.200 -0.054 0.000 2.110 197 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 197 E C 1.486 178.095 176.600 0.014 0.000 0.988 197 E CA 1.651 58.061 56.400 0.017 0.000 0.804 197 E CB 0.059 29.739 29.700 -0.035 0.000 0.745 197 E HN 0.133 nan 8.360 nan 0.000 0.458 198 S N -0.168 115.473 115.700 -0.099 0.000 2.382 198 S HA -0.110 4.360 4.470 -0.001 0.000 0.228 198 S C 1.888 176.463 174.600 -0.041 0.000 1.027 198 S CA 0.952 59.085 58.200 -0.113 0.000 0.991 198 S CB -0.184 62.870 63.200 -0.242 0.000 0.823 198 S HN 0.285 nan 8.310 nan 0.000 0.469 199 I N 1.398 121.937 120.570 -0.052 0.000 2.202 199 I HA -0.118 4.051 4.170 -0.001 0.000 0.242 199 I C 2.781 178.937 176.117 0.066 0.000 1.091 199 I CA 1.117 62.422 61.300 0.008 0.000 1.368 199 I CB -0.553 37.486 38.000 0.064 0.000 1.058 199 I HN 0.323 nan 8.210 nan 0.000 0.410 200 A N 0.607 123.503 122.820 0.126 0.000 1.940 200 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 200 A C 2.276 179.866 177.584 0.011 0.000 1.176 200 A CA 1.516 53.573 52.037 0.033 0.000 0.631 200 A CB -1.058 17.963 19.000 0.035 0.000 0.814 200 A HN 0.481 nan 8.150 nan 0.000 0.446 201 F N 0.890 120.799 119.950 -0.068 0.000 2.134 201 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 201 F C 2.488 178.212 175.800 -0.127 0.000 1.097 201 F CA 1.285 59.240 58.000 -0.075 0.000 1.264 201 F CB -0.252 38.714 39.000 -0.057 0.000 1.001 201 F HN 0.256 nan 8.300 nan 0.000 0.479 202 A N 0.709 123.525 122.820 -0.006 0.000 1.902 202 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 202 A C 2.147 179.578 177.584 -0.254 0.000 1.181 202 A CA 1.764 53.573 52.037 -0.379 0.000 0.623 202 A CB -0.956 17.547 19.000 -0.829 0.000 0.818 202 A HN 0.410 nan 8.150 nan 0.000 0.443 203 I N 0.154 120.675 120.570 -0.082 0.000 2.315 203 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 203 I C 2.053 178.121 176.117 -0.081 0.000 1.117 203 I CA 1.422 62.726 61.300 0.007 0.000 1.404 203 I CB -1.520 36.470 38.000 -0.016 0.000 1.071 203 I HN 0.472 nan 8.210 nan 0.000 0.419 204 E N 0.595 120.683 120.200 -0.187 0.000 2.435 204 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 204 E C 0.173 176.594 176.600 -0.297 0.000 1.029 204 E CA 0.299 56.561 56.400 -0.230 0.000 0.865 204 E CB 0.121 29.663 29.700 -0.265 0.000 0.833 204 E HN 0.461 nan 8.360 nan 0.000 0.510 205 N N 0.693 119.172 118.700 -0.367 0.000 2.687 205 N HA 0.072 4.812 4.740 -0.001 0.000 0.275 205 N C -2.210 173.190 175.510 -0.184 0.000 1.789 205 N CA -0.723 52.115 53.050 -0.352 0.000 0.806 205 N CB 1.224 39.310 38.487 -0.668 0.000 1.256 205 N HN 0.053 nan 8.380 nan 0.000 0.500 206 P HA -0.130 nan 4.420 nan 0.000 0.216 206 P C 0.588 177.987 177.300 0.165 0.000 1.150 206 P CA 1.275 64.501 63.100 0.209 0.000 0.837 206 P CB 0.607 32.401 31.700 0.156 0.000 0.786 207 D N -0.069 120.347 120.400 0.027 0.000 2.123 207 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 207 D C 2.109 178.382 176.300 -0.044 0.000 0.976 207 D CA 0.879 54.881 54.000 0.003 0.000 0.831 207 D CB -0.242 40.546 40.800 -0.019 0.000 0.974 207 D HN 0.364 nan 8.370 nan 0.000 0.469 208 E N 0.971 121.106 120.200 -0.110 0.000 2.017 208 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 208 E C 2.093 178.407 176.600 -0.476 0.000 0.997 208 E CA 0.963 57.236 56.400 -0.211 0.000 0.804 208 E CB 0.038 29.649 29.700 -0.149 0.000 0.757 208 E HN 0.100 nan 8.360 nan 0.000 0.448 209 A N 1.462 123.976 122.820 -0.509 0.000 1.940 209 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 209 A C 2.202 179.732 177.584 -0.091 0.000 1.176 209 A CA 1.069 52.706 52.037 -0.667 0.000 0.631 209 A CB -0.510 18.138 19.000 -0.587 0.000 0.814 209 A HN 0.415 nan 8.150 nan 0.000 0.446 210 I N -0.224 120.465 120.570 0.199 0.000 2.493 210 I HA -0.143 4.027 4.170 -0.001 0.000 0.254 210 I C 2.205 178.387 176.117 0.107 0.000 1.160 210 I CA 1.806 63.278 61.300 0.286 0.000 1.445 210 I CB -0.709 37.410 38.000 0.199 0.000 1.086 210 I HN 0.446 nan 8.210 nan 0.000 0.433 211 E N 0.560 120.769 120.200 0.016 0.000 2.038 211 E HA -0.321 4.028 4.350 -0.001 0.000 0.195 211 E C 2.229 178.864 176.600 0.057 0.000 1.000 211 E CA 1.851 58.259 56.400 0.013 0.000 0.803 211 E CB -0.650 29.040 29.700 -0.018 0.000 0.750 211 E HN 0.509 nan 8.360 nan 0.000 0.448 212 Y N 0.590 120.863 120.300 -0.046 0.000 2.200 212 Y HA 0.119 4.669 4.550 -0.001 0.000 0.290 212 Y C 1.016 176.964 175.900 0.080 0.000 1.137 212 Y CA 0.859 58.996 58.100 0.061 0.000 1.163 212 Y CB -0.751 37.823 38.460 0.191 0.000 0.988 212 Y HN 0.103 nan 8.280 nan 0.000 0.518 216 Y N 2.404 122.665 120.300 -0.065 0.000 2.641 216 Y HA 0.238 4.788 4.550 -0.001 0.000 0.248 216 Y C 1.939 177.830 175.900 -0.014 0.000 1.170 216 Y CA -0.084 57.998 58.100 -0.029 0.000 1.201 216 Y CB 1.122 39.572 38.460 -0.017 0.000 1.232 216 Y HN 0.253 nan 8.280 nan 0.000 0.537 217 S N 0.154 115.903 115.700 0.081 0.000 2.419 217 S HA -0.204 4.265 4.470 -0.001 0.000 0.233 217 S C 1.242 175.857 174.600 0.025 0.000 1.016 217 S CA 0.785 59.010 58.200 0.042 0.000 0.974 217 S CB -0.342 62.864 63.200 0.009 0.000 0.786 217 S HN 0.388 nan 8.310 nan 0.000 0.492 218 R N 0.685 121.212 120.500 0.046 0.000 3.267 218 R HA -0.130 4.210 4.340 -0.001 0.000 0.254 218 R C 1.065 177.382 176.300 0.028 0.000 0.993 218 R CA 0.759 56.889 56.100 0.050 0.000 0.670 218 R CB -1.856 28.489 30.300 0.074 0.000 1.125 218 R HN 1.135 nan 8.270 nan 0.000 0.434 219 G N -1.312 107.496 108.800 0.012 0.000 2.253 219 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 219 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 219 G C 0.306 175.196 174.900 -0.017 0.000 0.998 219 G CA 0.139 45.240 45.100 0.002 0.000 0.621 219 G HN 0.316 nan 8.290 nan 0.000 0.524 220 L N 2.316 123.525 121.223 -0.023 0.000 2.490 220 L HA 0.379 4.718 4.340 -0.001 0.000 0.274 220 L C 0.989 177.841 176.870 -0.031 0.000 1.201 220 L CA 0.078 54.895 54.840 -0.039 0.000 0.869 220 L CB 0.267 42.295 42.059 -0.052 0.000 1.123 220 L HN 0.528 nan 8.230 nan 0.000 0.484 221 D N 1.311 121.689 120.400 -0.037 0.000 2.398 221 D HA 0.131 4.770 4.640 -0.001 0.000 0.247 221 D C 0.866 177.150 176.300 -0.026 0.000 1.227 221 D CA -0.655 53.326 54.000 -0.031 0.000 0.980 221 D CB 0.703 41.481 40.800 -0.036 0.000 1.106 221 D HN 0.294 nan 8.370 nan 0.000 0.493 222 R N -0.459 120.027 120.500 -0.022 0.000 2.091 222 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 222 R C 1.843 178.127 176.300 -0.027 0.000 1.136 222 R CA 1.225 57.313 56.100 -0.019 0.000 0.959 222 R CB -0.105 30.186 30.300 -0.015 0.000 0.856 222 R HN 0.502 nan 8.270 nan 0.000 0.437 223 E N 0.077 120.258 120.200 -0.033 0.000 2.047 223 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 223 E C 1.980 178.553 176.600 -0.045 0.000 0.987 223 E CA 1.052 57.428 56.400 -0.041 0.000 0.799 223 E CB -0.131 29.544 29.700 -0.041 0.000 0.752 223 E HN 0.140 nan 8.360 nan 0.000 0.449 224 R N 0.603 121.078 120.500 -0.041 0.000 2.096 224 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 224 R C 2.156 178.450 176.300 -0.009 0.000 1.127 224 R CA 1.385 57.462 56.100 -0.037 0.000 0.968 224 R CB -0.307 29.963 30.300 -0.050 0.000 0.861 224 R HN 0.165 nan 8.270 nan 0.000 0.440 225 A N 0.339 123.153 122.820 -0.011 0.000 1.898 225 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 225 A C 1.961 179.529 177.584 -0.026 0.000 1.181 225 A CA 1.373 53.423 52.037 0.022 0.000 0.620 225 A CB -0.349 18.660 19.000 0.015 0.000 0.819 225 A HN 0.254 nan 8.150 nan 0.000 0.442 226 K N -0.673 119.675 120.400 -0.086 0.000 2.026 226 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 226 K C 2.408 178.885 176.600 -0.205 0.000 1.048 226 K CA 1.516 57.688 56.287 -0.192 0.000 0.929 226 K CB -0.178 32.251 32.500 -0.119 0.000 0.713 226 K HN 0.473 nan 8.250 nan 0.000 0.439 227 R N -0.052 120.379 120.500 -0.116 0.000 2.091 227 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 227 R C 2.205 178.426 176.300 -0.132 0.000 1.136 227 R CA 1.686 57.712 56.100 -0.123 0.000 0.959 227 R CB -0.376 29.873 30.300 -0.084 0.000 0.856 227 R HN 0.168 nan 8.270 nan 0.000 0.437 228 F N 1.412 121.248 119.950 -0.189 0.000 2.102 228 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 228 F C 1.221 176.940 175.800 -0.135 0.000 1.105 228 F CA 0.757 58.672 58.000 -0.141 0.000 1.239 228 F CB -0.684 38.290 39.000 -0.043 0.000 0.991 228 F HN 0.132 nan 8.300 nan 0.000 0.474 233 V N 2.848 122.815 119.914 0.089 0.000 2.465 233 V HA 0.419 4.538 4.120 -0.001 0.000 0.263 233 V C -0.756 175.408 176.094 0.117 0.000 0.981 233 V CA -0.458 61.936 62.300 0.156 0.000 0.838 233 V CB 0.468 32.469 31.823 0.296 0.000 1.068 233 V HN 0.451 nan 8.190 nan 0.000 0.458 234 N N 0.757 119.509 118.700 0.086 0.000 3.621 234 N HA 0.334 5.074 4.740 -0.001 0.000 0.345 234 N C 0.606 176.120 175.510 0.007 0.000 1.646 234 N CA -0.577 52.481 53.050 0.014 0.000 0.731 234 N CB 0.322 38.770 38.487 -0.065 0.000 2.435 234 N HN -0.046 nan 8.380 nan 0.000 0.613 235 D N -0.736 119.596 120.400 -0.114 0.000 2.133 235 D HA -0.168 4.472 4.640 -0.001 0.000 0.192 235 D C 1.437 177.752 176.300 0.025 0.000 1.001 235 D CA 1.776 55.713 54.000 -0.104 0.000 0.844 235 D CB -0.351 40.288 40.800 -0.268 0.000 0.944 235 D HN 0.405 nan 8.370 nan 0.000 0.447 236 Y N 1.250 121.590 120.300 0.065 0.000 2.256 236 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 236 Y C 2.763 178.701 175.900 0.063 0.000 1.155 236 Y CA 1.002 59.137 58.100 0.058 0.000 1.203 236 Y CB -1.123 37.363 38.460 0.044 0.000 0.980 236 Y HN -0.020 nan 8.280 nan 0.000 0.530 237 T N -1.235 113.453 114.554 0.223 0.000 2.857 237 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 237 T C 1.627 176.392 174.700 0.109 0.000 1.048 237 T CA 1.209 63.396 62.100 0.145 0.000 1.139 237 T CB -0.675 68.273 68.868 0.133 0.000 0.874 237 T HN 0.382 nan 8.240 nan 0.000 0.455 238 Y N 2.212 122.522 120.300 0.016 0.000 2.242 238 Y HA 0.067 4.617 4.550 -0.001 0.000 0.291 238 Y C 1.018 176.917 175.900 -0.001 0.000 1.137 238 Y CA 0.923 59.016 58.100 -0.012 0.000 1.181 238 Y CB 0.103 38.550 38.460 -0.023 0.000 0.989 238 Y HN 0.183 nan 8.280 nan 0.000 0.527 242 E N 0.139 120.380 120.200 0.068 0.000 2.118 242 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 242 E C 1.830 178.455 176.600 0.043 0.000 0.992 242 E CA 2.156 58.585 56.400 0.049 0.000 0.804 242 E CB -0.339 29.389 29.700 0.046 0.000 0.741 242 E HN 0.546 nan 8.360 nan 0.000 0.458 243 S N -0.036 115.696 115.700 0.053 0.000 2.382 243 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 243 S C 2.144 176.755 174.600 0.019 0.000 1.027 243 S CA 1.236 59.463 58.200 0.044 0.000 0.991 243 S CB -0.616 62.625 63.200 0.067 0.000 0.823 243 S HN 0.110 nan 8.310 nan 0.000 0.469 244 V N 2.726 122.628 119.914 -0.019 0.000 2.548 244 V HA -0.112 4.008 4.120 -0.001 0.000 0.249 244 V C 2.361 178.436 176.094 -0.032 0.000 1.055 244 V CA 1.888 64.148 62.300 -0.067 0.000 1.065 244 V CB -0.784 30.960 31.823 -0.131 0.000 0.681 244 V HN 0.448 nan 8.190 nan 0.000 0.462 245 D N 0.768 121.164 120.400 -0.007 0.000 2.144 245 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 245 D C 2.247 178.549 176.300 0.004 0.000 0.978 245 D CA 1.620 55.620 54.000 -0.001 0.000 0.833 245 D CB -0.166 40.646 40.800 0.020 0.000 0.961 245 D HN 0.452 nan 8.370 nan 0.000 0.470 246 A N 1.145 123.976 122.820 0.018 0.000 1.930 246 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 246 A C 2.327 179.933 177.584 0.036 0.000 1.175 246 A CA 1.947 53.998 52.037 0.024 0.000 0.627 246 A CB -0.569 18.445 19.000 0.024 0.000 0.815 246 A HN 0.227 nan 8.150 nan 0.000 0.443 247 A N -0.254 122.608 122.820 0.069 0.000 1.902 247 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 247 A C 2.187 179.844 177.584 0.122 0.000 1.181 247 A CA 1.454 53.609 52.037 0.197 0.000 0.623 247 A CB -0.569 18.594 19.000 0.273 0.000 0.818 247 A HN 0.466 nan 8.150 nan 0.000 0.443 248 L N -0.685 120.496 121.223 -0.070 0.000 2.017 248 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 248 L C 2.696 179.327 176.870 -0.399 0.000 1.073 248 L CA 1.949 56.578 54.840 -0.351 0.000 0.745 248 L CB -0.430 41.402 42.059 -0.379 0.000 0.894 248 L HN 0.475 nan 8.230 nan 0.000 0.432 249 K N 0.478 120.798 120.400 -0.133 0.000 2.044 249 K HA -0.307 4.012 4.320 -0.001 0.000 0.210 249 K C 2.234 178.861 176.600 0.045 0.000 1.049 249 K CA 2.062 58.353 56.287 0.007 0.000 0.927 249 K CB -0.002 32.526 32.500 0.047 0.000 0.713 249 K HN -0.033 nan 8.250 nan 0.000 0.443 250 K N 1.196 121.620 120.400 0.039 0.000 2.002 250 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 250 K C 2.085 178.760 176.600 0.126 0.000 1.048 250 K CA 1.398 57.716 56.287 0.052 0.000 0.930 250 K CB -0.730 31.761 32.500 -0.015 0.000 0.714 250 K HN 0.180 nan 8.250 nan 0.000 0.438 251 L N 0.395 121.742 121.223 0.206 0.000 2.021 251 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 251 L C 2.031 179.078 176.870 0.294 0.000 1.074 251 L CA 1.914 56.935 54.840 0.303 0.000 0.760 251 L CB -0.857 41.310 42.059 0.179 0.000 0.889 251 L HN 0.440 nan 8.230 nan 0.000 0.433 252 Y N -0.330 120.075 120.300 0.176 0.000 2.181 252 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 252 Y C 1.622 177.590 175.900 0.114 0.000 1.146 252 Y CA 0.128 58.313 58.100 0.141 0.000 1.164 252 Y CB -0.303 38.238 38.460 0.136 0.000 0.982 252 Y HN 0.328 nan 8.280 nan 0.000 0.515 256 E N 1.031 121.303 120.200 0.120 0.000 2.051 256 E HA -0.045 4.305 4.350 -0.001 0.000 0.192 256 E C 1.995 178.639 176.600 0.073 0.000 0.991 256 E CA 1.922 58.374 56.400 0.087 0.000 0.799 256 E CB -0.236 29.516 29.700 0.087 0.000 0.748 256 E HN 0.729 nan 8.360 nan 0.000 0.449 257 A N 0.208 123.074 122.820 0.077 0.000 2.131 257 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 257 A C 1.635 179.254 177.584 0.058 0.000 1.158 257 A CA 1.350 53.425 52.037 0.062 0.000 0.665 257 A CB -0.155 18.882 19.000 0.061 0.000 0.795 257 A HN 0.063 nan 8.150 nan 0.000 0.460 258 K N -1.807 118.633 120.400 0.066 0.000 2.413 258 K HA 0.233 4.553 4.320 -0.001 0.000 0.204 258 K C 0.759 177.387 176.600 0.047 0.000 1.041 258 K CA 0.471 56.792 56.287 0.057 0.000 1.082 258 K CB 0.415 32.955 32.500 0.068 0.000 0.871 258 K HN 0.604 nan 8.250 nan 0.000 0.535 259 G N 2.167 110.997 108.800 0.050 0.000 2.273 259 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.280 259 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.280 259 G C 0.462 175.391 174.900 0.049 0.000 1.047 259 G CA -0.011 45.116 45.100 0.044 0.000 0.869 259 G HN 0.161 nan 8.290 nan 0.000 0.502 260 L N -0.538 120.723 121.223 0.062 0.000 2.375 260 L HA 0.376 4.716 4.340 -0.001 0.000 0.215 260 L C 2.010 178.953 176.870 0.122 0.000 1.108 260 L CA 1.197 56.079 54.840 0.070 0.000 0.830 260 L CB -0.368 41.719 42.059 0.046 0.000 0.959 260 L HN 0.710 nan 8.230 nan 0.000 0.457 261 I N 0.000 120.640 120.570 0.117 0.000 2.984 261 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 261 I CA 0.000 61.383 61.300 0.138 0.000 1.566 261 I CB 0.000 38.052 38.000 0.086 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494