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 3lvz_1_B DATA FIRST_RESID 22 DATA SEQUENCE TIKDFLAVAM KKWTAPFEPF QLIDNIYYVG TDGIAVYVIK TSQGLILMDT DATA SEQUENCE AMPQSTGMIK DNIAKLGFKV ADIKLILNTH AHLDHTGGFA EIKKETGAQL DATA SEQUENCE VAGERDKPLL EGGYYPGDEK NEDLAFPAVK VDRAVKEGDR VTLGDTTLTA DATA SEQUENCE HATPGHSPGc TSWEMTVKDG KEDREVLFFc SGTVALNRLV GQPTYAGIVD DATA SEQUENCE DYRATFAKAK AMKIDVLLGP HPEVYGMQAK RAEMKDGAPN PFIKPGELVT DATA SEQUENCE YATSLSEDFD KQLAKQTAAL EKK 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.700 174.700 0.000 0.000 1.109 22 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 22 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 23 I N 1.158 121.708 120.570 -0.033 0.000 2.286 23 I HA -0.089 4.080 4.170 -0.001 0.000 0.248 23 I C 2.834 178.979 176.117 0.045 0.000 1.115 23 I CA 1.428 62.714 61.300 -0.023 0.000 1.392 23 I CB -0.272 37.677 38.000 -0.086 0.000 1.065 23 I HN 0.817 nan 8.210 nan 0.000 0.418 24 K N 1.548 121.956 120.400 0.013 0.000 2.034 24 K HA -0.325 3.994 4.320 -0.001 0.000 0.214 24 K C 1.716 178.317 176.600 0.002 0.000 1.051 24 K CA 2.727 59.018 56.287 0.007 0.000 0.931 24 K CB -0.333 32.163 32.500 -0.005 0.000 0.715 24 K HN 0.504 nan 8.250 nan 0.000 0.446 25 D N -0.743 119.660 120.400 0.005 0.000 2.224 25 D HA -0.177 4.462 4.640 -0.001 0.000 0.205 25 D C 1.939 178.208 176.300 -0.053 0.000 0.965 25 D CA 0.674 54.658 54.000 -0.027 0.000 0.852 25 D CB -0.370 40.420 40.800 -0.018 0.000 0.947 25 D HN 0.338 nan 8.370 nan 0.000 0.494 26 F N 1.030 120.889 119.950 -0.153 0.000 2.102 26 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 26 F C 1.917 177.552 175.800 -0.276 0.000 1.105 26 F CA 1.369 59.238 58.000 -0.218 0.000 1.239 26 F CB -0.149 38.773 39.000 -0.129 0.000 0.991 26 F HN -0.035 nan 8.300 nan 0.000 0.474 27 L N -0.272 120.931 121.223 -0.033 0.000 2.093 27 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 27 L C 2.774 179.535 176.870 -0.182 0.000 1.085 27 L CA 1.012 55.795 54.840 -0.094 0.000 0.755 27 L CB -1.160 40.914 42.059 0.026 0.000 0.904 27 L HN 0.254 nan 8.230 nan 0.000 0.435 28 A N -0.268 122.455 122.820 -0.162 0.000 1.873 28 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 28 A C 2.318 179.756 177.584 -0.243 0.000 1.186 28 A CA 1.679 53.625 52.037 -0.151 0.000 0.616 28 A CB -0.758 18.181 19.000 -0.103 0.000 0.823 28 A HN 0.177 nan 8.150 nan 0.000 0.442 29 V N -0.142 119.538 119.914 -0.391 0.000 2.358 29 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 29 V C 3.022 178.670 176.094 -0.745 0.000 1.047 29 V CA 1.777 63.739 62.300 -0.563 0.000 1.035 29 V CB -1.159 30.232 31.823 -0.720 0.000 0.658 29 V HN 0.601 nan 8.190 nan 0.000 0.452 30 A N -0.239 122.052 122.820 -0.881 0.000 1.972 30 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 30 A C 2.252 179.759 177.584 -0.129 0.000 1.169 30 A CA 2.643 54.314 52.037 -0.610 0.000 0.635 30 A CB -0.508 18.150 19.000 -0.569 0.000 0.810 30 A HN 0.643 nan 8.150 nan 0.000 0.446 31 M N -1.774 117.739 119.600 -0.144 0.000 2.495 31 M HA 0.475 4.954 4.480 -0.001 0.000 0.237 31 M C 1.792 178.073 176.300 -0.032 0.000 1.131 31 M CA 1.762 57.034 55.300 -0.046 0.000 1.032 31 M CB -1.789 30.787 32.600 -0.040 0.000 1.513 31 M HN 0.714 nan 8.290 nan 0.000 0.488 32 K N 0.562 120.924 120.400 -0.063 0.000 2.758 32 K HA 0.343 4.662 4.320 -0.001 0.000 0.247 32 K C 1.966 178.596 176.600 0.050 0.000 1.155 32 K CA 0.841 57.118 56.287 -0.016 0.000 1.011 32 K CB -0.894 31.580 32.500 -0.043 0.000 1.633 32 K HN 0.506 nan 8.250 nan 0.000 0.438 33 K N -0.671 119.763 120.400 0.057 0.000 2.147 33 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 33 K C 1.809 178.615 176.600 0.343 0.000 1.049 33 K CA 1.803 58.198 56.287 0.181 0.000 0.936 33 K CB -0.221 32.398 32.500 0.198 0.000 0.722 33 K HN 0.567 nan 8.250 nan 0.000 0.446 34 W N 0.727 122.028 121.300 0.001 0.000 2.525 34 W HA -0.024 4.634 4.660 -0.003 0.000 0.259 34 W C 1.885 178.410 176.519 0.010 0.000 1.253 34 W CA 1.465 58.815 57.345 0.008 0.000 1.262 34 W CB -0.716 28.719 29.460 -0.040 0.000 1.122 34 W HN 0.289 nan 8.180 nan 0.000 0.607 35 T N -3.571 111.111 114.554 0.213 0.000 3.054 35 T HA 0.570 4.919 4.350 -0.001 0.000 0.255 35 T C 0.805 175.576 174.700 0.118 0.000 1.035 35 T CA 0.141 62.320 62.100 0.131 0.000 0.941 35 T CB -0.195 68.728 68.868 0.091 0.000 1.026 35 T HN -0.068 nan 8.240 nan 0.000 0.533 36 A N 3.649 126.553 122.820 0.140 0.000 2.425 36 A HA 0.600 4.919 4.320 -0.001 0.000 0.249 36 A C -2.273 175.407 177.584 0.159 0.000 1.084 36 A CA -1.621 50.495 52.037 0.132 0.000 0.781 36 A CB 0.083 19.166 19.000 0.139 0.000 1.019 36 A HN 0.317 nan 8.150 nan 0.000 0.490 37 P HA 0.339 nan 4.420 nan 0.000 0.275 37 P C -1.061 176.386 177.300 0.246 0.000 1.228 37 P CA 0.234 63.433 63.100 0.165 0.000 0.786 37 P CB 0.572 32.332 31.700 0.101 0.000 0.927 38 F N 0.742 120.771 119.950 0.132 0.000 2.574 38 F HA 0.308 4.836 4.527 0.002 0.000 0.313 38 F C -0.049 175.863 175.800 0.187 0.000 1.130 38 F CA -1.175 56.915 58.000 0.149 0.000 0.936 38 F CB 2.013 41.128 39.000 0.191 0.000 1.219 38 F HN 0.169 nan 8.300 nan 0.000 0.445 39 E N 7.346 127.429 120.200 -0.196 0.000 2.366 39 E HA 0.240 4.590 4.350 -0.001 0.000 0.266 39 E C -2.404 174.396 176.600 0.333 0.000 1.015 39 E CA -1.776 54.637 56.400 0.022 0.000 0.906 39 E CB 0.558 30.193 29.700 -0.108 0.000 0.979 39 E HN 0.180 nan 8.360 nan 0.000 0.443 40 P HA 0.152 nan 4.420 nan 0.000 0.272 40 P C -0.871 176.733 177.300 0.508 0.000 1.223 40 P CA -0.005 63.363 63.100 0.448 0.000 0.784 40 P CB 0.231 32.094 31.700 0.271 0.000 0.923 41 F N -2.580 117.572 119.950 0.336 0.000 2.713 41 F HA 0.421 4.948 4.527 -0.000 0.000 0.311 41 F C -0.856 175.121 175.800 0.296 0.000 1.141 41 F CA -1.459 56.704 58.000 0.272 0.000 0.939 41 F CB 1.291 40.418 39.000 0.212 0.000 1.325 41 F HN 0.216 nan 8.300 nan 0.000 0.453 42 Q N 2.641 122.627 119.800 0.309 0.000 2.296 42 Q HA 0.292 4.631 4.340 -0.001 0.000 0.263 42 Q C -0.186 175.819 176.000 0.009 0.000 1.026 42 Q CA -0.307 55.451 55.803 -0.075 0.000 0.912 42 Q CB 1.386 30.086 28.738 -0.063 0.000 1.198 42 Q HN 0.997 nan 8.270 nan 0.000 0.407 43 L N 5.218 126.293 121.223 -0.248 0.000 2.116 43 L HA 0.361 4.700 4.340 -0.001 0.000 0.200 43 L C 0.221 176.987 176.870 -0.173 0.000 1.084 43 L CA 0.690 55.396 54.840 -0.223 0.000 0.766 43 L CB 0.488 42.255 42.059 -0.487 0.000 0.930 43 L HN 0.730 nan 8.230 nan 0.000 0.453 44 I N -1.007 119.433 120.570 -0.217 0.000 2.692 44 I HA 0.223 4.392 4.170 -0.001 0.000 0.293 44 I C -0.215 175.809 176.117 -0.156 0.000 1.200 44 I CA -0.542 60.684 61.300 -0.125 0.000 1.036 44 I CB 1.235 39.184 38.000 -0.086 0.000 1.258 44 I HN 0.344 nan 8.210 nan 0.000 0.421 45 D N 4.139 124.477 120.400 -0.104 0.000 3.771 45 D HA -0.322 4.317 4.640 -0.001 0.000 0.145 45 D C 0.414 176.639 176.300 -0.125 0.000 0.892 45 D CA 2.273 56.229 54.000 -0.073 0.000 1.080 45 D CB -0.386 40.392 40.800 -0.036 0.000 0.498 45 D HN 0.825 nan 8.370 nan 0.000 0.499 46 N N 1.222 119.896 118.700 -0.042 0.000 2.295 46 N HA 0.124 4.863 4.740 -0.001 0.000 0.221 46 N C 0.087 175.634 175.510 0.061 0.000 1.129 46 N CA 0.075 53.171 53.050 0.076 0.000 0.836 46 N CB -0.364 38.197 38.487 0.124 0.000 1.040 46 N HN 0.493 nan 8.380 nan 0.000 0.494 47 I N 1.134 121.619 120.570 -0.142 0.000 2.339 47 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 47 I C -0.886 175.091 176.117 -0.233 0.000 0.994 47 I CA -0.891 60.380 61.300 -0.048 0.000 1.191 47 I CB 0.684 38.646 38.000 -0.064 0.000 1.343 47 I HN -0.097 nan 8.210 nan 0.000 0.458 48 Y N 5.032 125.357 120.300 0.041 0.000 2.409 48 Y HA 0.339 4.888 4.550 -0.002 0.000 0.343 48 Y C -0.493 175.392 175.900 -0.026 0.000 0.973 48 Y CA -0.810 57.295 58.100 0.007 0.000 1.064 48 Y CB 1.735 40.270 38.460 0.125 0.000 1.207 48 Y HN 0.400 nan 8.280 nan 0.000 0.452 49 Y N 3.473 123.612 120.300 -0.268 0.000 2.365 49 Y HA 0.421 4.970 4.550 -0.001 0.000 0.340 49 Y C 0.452 176.250 175.900 -0.170 0.000 1.016 49 Y CA -0.476 57.396 58.100 -0.381 0.000 1.196 49 Y CB 0.887 38.863 38.460 -0.807 0.000 1.167 49 Y HN 0.450 nan 8.280 nan 0.000 0.509 50 V N 3.240 122.917 119.914 -0.395 0.000 3.111 50 V HA 0.565 4.685 4.120 -0.001 0.000 0.343 50 V C 0.680 176.603 176.094 -0.284 0.000 1.417 50 V CA 0.271 62.475 62.300 -0.159 0.000 1.142 50 V CB -0.264 31.511 31.823 -0.079 0.000 1.114 50 V HN 0.856 nan 8.190 nan 0.000 0.520 51 G N 1.380 109.784 108.800 -0.661 0.000 2.509 51 G HA2 0.552 4.511 3.960 -0.001 0.000 0.269 51 G HA3 0.552 4.511 3.960 -0.001 0.000 0.269 51 G C 0.201 175.131 174.900 0.049 0.000 1.416 51 G CA 0.413 45.247 45.100 -0.442 0.000 1.052 51 G HN 0.689 nan 8.290 nan 0.000 0.542 52 T N -3.432 111.165 114.554 0.072 0.000 2.892 52 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 52 T C 0.899 175.746 174.700 0.245 0.000 1.004 52 T CA 0.360 62.574 62.100 0.190 0.000 0.950 52 T CB 1.438 70.373 68.868 0.112 0.000 1.309 52 T HN 0.296 nan 8.240 nan 0.000 0.592 53 D N -0.516 120.032 120.400 0.248 0.000 2.263 53 D HA 0.075 4.715 4.640 -0.001 0.000 0.208 53 D C 1.820 178.184 176.300 0.107 0.000 0.971 53 D CA 1.503 55.617 54.000 0.191 0.000 0.867 53 D CB -0.629 40.325 40.800 0.256 0.000 0.929 53 D HN 0.734 nan 8.370 nan 0.000 0.492 54 G N -1.096 107.789 108.800 0.142 0.000 3.104 54 G HA2 0.284 4.243 3.960 -0.001 0.000 0.237 54 G HA3 0.284 4.243 3.960 -0.001 0.000 0.237 54 G C 0.337 175.125 174.900 -0.187 0.000 1.035 54 G CA -0.257 44.913 45.100 0.115 0.000 0.844 54 G HN 0.211 nan 8.290 nan 0.000 0.531 55 I N 1.402 121.866 120.570 -0.176 0.000 2.478 55 I HA 0.532 4.701 4.170 -0.001 0.000 0.287 55 I C -0.256 175.721 176.117 -0.233 0.000 1.042 55 I CA -1.047 60.055 61.300 -0.330 0.000 1.067 55 I CB 2.341 40.089 38.000 -0.420 0.000 1.233 55 I HN 0.009 nan 8.210 nan 0.000 0.431 56 A N 6.723 129.399 122.820 -0.240 0.000 2.320 56 A HA 0.777 5.096 4.320 -0.001 0.000 0.287 56 A C -0.533 176.681 177.584 -0.617 0.000 1.181 56 A CA -0.308 51.481 52.037 -0.413 0.000 0.831 56 A CB 0.640 19.630 19.000 -0.016 0.000 1.102 56 A HN 0.462 nan 8.150 nan 0.000 0.513 57 V N 2.788 122.100 119.914 -1.004 0.000 2.789 57 V HA 0.558 4.677 4.120 -0.001 0.000 0.311 57 V C -1.227 174.312 176.094 -0.925 0.000 1.073 57 V CA -0.465 61.423 62.300 -0.687 0.000 0.921 57 V CB 1.536 33.111 31.823 -0.414 0.000 1.009 57 V HN 0.828 nan 8.190 nan 0.000 0.426 58 Y N 1.565 121.724 120.300 -0.234 0.000 2.512 58 Y HA 0.736 5.286 4.550 -0.001 0.000 0.348 58 Y C -0.257 175.533 175.900 -0.183 0.000 0.990 58 Y CA -1.151 56.846 58.100 -0.172 0.000 1.033 58 Y CB 2.216 40.653 38.460 -0.038 0.000 1.259 58 Y HN 0.333 nan 8.280 nan 0.000 0.461 59 V N 4.196 124.117 119.914 0.012 0.000 2.459 59 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 59 V C -0.410 175.650 176.094 -0.057 0.000 1.029 59 V CA -0.746 61.462 62.300 -0.153 0.000 0.874 59 V CB 1.512 33.107 31.823 -0.380 0.000 0.985 59 V HN 0.567 nan 8.190 nan 0.000 0.438 60 I N 5.004 125.487 120.570 -0.145 0.000 2.355 60 I HA 0.405 4.575 4.170 -0.001 0.000 0.288 60 I C 0.123 176.158 176.117 -0.137 0.000 0.999 60 I CA -0.451 60.810 61.300 -0.065 0.000 1.163 60 I CB 1.353 39.291 38.000 -0.103 0.000 1.316 60 I HN 0.499 nan 8.210 nan 0.000 0.454 61 K N 5.957 126.328 120.400 -0.048 0.000 2.312 61 K HA 0.363 4.682 4.320 -0.001 0.000 0.287 61 K C -0.076 176.521 176.600 -0.006 0.000 1.062 61 K CA -0.194 56.049 56.287 -0.074 0.000 0.934 61 K CB 0.869 33.415 32.500 0.076 0.000 1.027 61 K HN 0.749 nan 8.250 nan 0.000 0.478 62 T N -0.202 114.328 114.554 -0.041 0.000 2.940 62 T HA 0.159 4.508 4.350 -0.001 0.000 0.288 62 T C 1.139 175.835 174.700 -0.007 0.000 1.045 62 T CA -0.390 61.695 62.100 -0.024 0.000 1.018 62 T CB 1.451 70.288 68.868 -0.051 0.000 1.151 62 T HN 0.507 nan 8.240 nan 0.000 0.529 63 S N 0.079 115.777 115.700 -0.002 0.000 2.507 63 S HA -0.034 4.435 4.470 -0.001 0.000 0.235 63 S C 1.012 175.607 174.600 -0.009 0.000 0.988 63 S CA 0.317 58.518 58.200 0.002 0.000 0.944 63 S CB -0.359 62.843 63.200 0.003 0.000 0.762 63 S HN 0.702 nan 8.310 nan 0.000 0.526 64 Q N 0.872 120.658 119.800 -0.023 0.000 2.141 64 Q HA 0.470 4.809 4.340 -0.001 0.000 0.248 64 Q C 0.697 176.670 176.000 -0.045 0.000 0.834 64 Q CA 0.379 56.164 55.803 -0.031 0.000 1.096 64 Q CB 0.817 29.534 28.738 -0.034 0.000 1.189 64 Q HN 0.640 nan 8.270 nan 0.000 0.471 65 G N 0.328 109.099 108.800 -0.049 0.000 2.331 65 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.479 65 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.479 65 G C -1.541 173.293 174.900 -0.111 0.000 1.262 65 G CA -1.083 43.975 45.100 -0.069 0.000 1.029 65 G HN 0.078 nan 8.290 nan 0.000 0.487 66 L N 0.097 121.230 121.223 -0.151 0.000 2.325 66 L HA 0.694 5.033 4.340 -0.001 0.000 0.278 66 L C 0.185 176.927 176.870 -0.214 0.000 1.023 66 L CA -0.944 53.760 54.840 -0.227 0.000 0.811 66 L CB 1.787 43.664 42.059 -0.303 0.000 1.249 66 L HN 0.465 nan 8.230 nan 0.000 0.431 67 I N 3.245 123.673 120.570 -0.237 0.000 2.336 67 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 67 I C -0.564 175.388 176.117 -0.274 0.000 0.991 67 I CA -0.614 60.528 61.300 -0.263 0.000 1.227 67 I CB 1.920 39.745 38.000 -0.292 0.000 1.366 67 I HN 0.329 nan 8.210 nan 0.000 0.466 68 L N 7.750 128.814 121.223 -0.265 0.000 2.264 68 L HA 0.475 4.815 4.340 -0.001 0.000 0.289 68 L C -0.411 176.304 176.870 -0.257 0.000 1.044 68 L CA -0.348 54.357 54.840 -0.225 0.000 0.807 68 L CB 1.245 43.202 42.059 -0.170 0.000 1.192 68 L HN 0.593 nan 8.230 nan 0.000 0.425 69 M N 5.343 124.802 119.600 -0.235 0.000 2.055 69 M HA 0.445 4.924 4.480 -0.001 0.000 0.347 69 M C -0.839 175.416 176.300 -0.075 0.000 1.123 69 M CA 0.343 55.486 55.300 -0.261 0.000 1.035 69 M CB -0.447 31.900 32.600 -0.421 0.000 1.484 69 M HN 0.774 nan 8.290 nan 0.000 0.428 70 D N 1.024 121.437 120.400 0.021 0.000 10.579 70 D HA -0.157 4.482 4.640 -0.001 0.000 0.361 70 D C -0.452 175.913 176.300 0.108 0.000 3.052 70 D CA 1.406 55.492 54.000 0.145 0.000 2.480 70 D CB -0.423 40.380 40.800 0.005 0.000 1.162 70 D HN 0.832 nan 8.370 nan 0.000 0.997 71 T N -3.650 110.860 114.554 -0.074 0.000 2.604 71 T HA 0.895 5.244 4.350 -0.001 0.000 0.267 71 T C -0.029 174.526 174.700 -0.241 0.000 0.923 71 T CA 0.148 62.158 62.100 -0.151 0.000 1.077 71 T CB 1.590 70.383 68.868 -0.126 0.000 1.392 71 T HN 0.930 nan 8.240 nan 0.000 0.531 72 A N -0.158 122.525 122.820 -0.227 0.000 3.458 72 A HA 0.797 5.116 4.320 -0.001 0.000 0.205 72 A C 0.050 177.513 177.584 -0.202 0.000 1.060 72 A CA -1.002 50.895 52.037 -0.233 0.000 0.829 72 A CB 0.233 19.138 19.000 -0.158 0.000 1.419 72 A HN 0.771 nan 8.150 nan 0.000 0.644 73 M N 0.442 119.977 119.600 -0.107 0.000 2.240 73 M HA 0.116 4.596 4.480 -0.001 0.000 0.317 73 M C -1.603 174.680 176.300 -0.030 0.000 1.087 73 M CA -1.594 53.683 55.300 -0.038 0.000 1.176 73 M CB -0.661 31.964 32.600 0.042 0.000 1.439 73 M HN 0.281 nan 8.290 nan 0.000 0.452 74 P HA -0.206 nan 4.420 nan 0.000 0.216 74 P C 1.193 178.509 177.300 0.027 0.000 1.150 74 P CA 1.448 64.565 63.100 0.028 0.000 0.843 74 P CB -0.087 31.658 31.700 0.076 0.000 0.787 75 Q N -1.366 118.453 119.800 0.032 0.000 2.482 75 Q HA 0.089 4.428 4.340 -0.001 0.000 0.209 75 Q C 0.947 176.962 176.000 0.024 0.000 0.961 75 Q CA 1.111 56.932 55.803 0.031 0.000 0.945 75 Q CB -0.599 28.161 28.738 0.036 0.000 1.012 75 Q HN 0.135 nan 8.270 nan 0.000 0.515 76 S N 0.614 116.322 115.700 0.013 0.000 2.568 76 S HA 0.096 4.565 4.470 -0.001 0.000 0.232 76 S C 1.196 175.794 174.600 -0.003 0.000 0.975 76 S CA 0.014 58.220 58.200 0.009 0.000 0.949 76 S CB 0.450 63.652 63.200 0.004 0.000 0.829 76 S HN 0.403 nan 8.310 nan 0.000 0.479 77 T N 1.674 116.226 114.554 -0.003 0.000 2.746 77 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 77 T C 2.151 176.852 174.700 0.002 0.000 1.039 77 T CA 1.570 63.667 62.100 -0.005 0.000 1.142 77 T CB -0.574 68.297 68.868 0.005 0.000 0.866 77 T HN 0.546 nan 8.240 nan 0.000 0.444 78 G N 0.804 109.610 108.800 0.010 0.000 2.422 78 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 78 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 78 G C 1.547 176.455 174.900 0.014 0.000 1.146 78 G CA 0.492 45.600 45.100 0.013 0.000 0.769 78 G HN 0.382 nan 8.290 nan 0.000 0.547 79 M N 0.206 119.816 119.600 0.017 0.000 2.175 79 M HA -0.010 4.469 4.480 -0.001 0.000 0.264 79 M C 2.298 178.609 176.300 0.017 0.000 1.063 79 M CA 1.069 56.383 55.300 0.023 0.000 1.119 79 M CB -0.133 32.486 32.600 0.032 0.000 1.377 79 M HN 0.110 nan 8.290 nan 0.000 0.415 80 I N 0.426 120.995 120.570 -0.002 0.000 2.226 80 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 80 I C 2.087 178.200 176.117 -0.008 0.000 1.100 80 I CA 1.550 62.838 61.300 -0.020 0.000 1.374 80 I CB -1.384 36.587 38.000 -0.049 0.000 1.057 80 I HN 0.314 nan 8.210 nan 0.000 0.413 81 K N 0.611 121.011 120.400 -0.001 0.000 2.057 81 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 81 K C 1.697 178.307 176.600 0.017 0.000 1.049 81 K CA 1.484 57.774 56.287 0.005 0.000 0.931 81 K CB -0.170 32.333 32.500 0.005 0.000 0.714 81 K HN 0.301 nan 8.250 nan 0.000 0.440 82 D N 0.734 121.146 120.400 0.020 0.000 2.144 82 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 82 D C 1.605 177.928 176.300 0.038 0.000 0.984 82 D CA 1.003 55.019 54.000 0.027 0.000 0.834 82 D CB -0.267 40.550 40.800 0.028 0.000 0.955 82 D HN 0.144 nan 8.370 nan 0.000 0.465 83 N N 0.494 119.220 118.700 0.044 0.000 2.216 83 N HA -0.028 4.712 4.740 -0.001 0.000 0.183 83 N C 2.084 177.640 175.510 0.078 0.000 1.017 83 N CA 0.222 53.312 53.050 0.067 0.000 0.861 83 N CB -0.169 38.359 38.487 0.069 0.000 0.986 83 N HN 0.273 nan 8.380 nan 0.000 0.428 84 I N 1.086 121.695 120.570 0.064 0.000 2.163 84 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 84 I C 2.232 178.422 176.117 0.122 0.000 1.085 84 I CA 1.259 62.625 61.300 0.109 0.000 1.347 84 I CB -0.289 37.742 38.000 0.051 0.000 1.044 84 I HN 0.074 nan 8.210 nan 0.000 0.408 85 A N 0.498 123.355 122.820 0.062 0.000 1.930 85 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 85 A C 2.278 179.861 177.584 -0.001 0.000 1.175 85 A CA 1.445 53.499 52.037 0.028 0.000 0.627 85 A CB -0.433 18.578 19.000 0.018 0.000 0.815 85 A HN 0.321 nan 8.150 nan 0.000 0.443 86 K N -0.347 120.065 120.400 0.020 0.000 2.113 86 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 86 K C 1.389 177.977 176.600 -0.020 0.000 1.047 86 K CA 1.335 57.629 56.287 0.013 0.000 0.928 86 K CB -0.357 32.170 32.500 0.045 0.000 0.716 86 K HN 0.486 nan 8.250 nan 0.000 0.446 87 L N -0.392 120.808 121.223 -0.039 0.000 2.610 87 L HA 0.044 4.383 4.340 -0.001 0.000 0.232 87 L C 1.159 177.760 176.870 -0.447 0.000 1.149 87 L CA 0.457 55.196 54.840 -0.168 0.000 0.872 87 L CB -0.123 41.879 42.059 -0.095 0.000 0.992 87 L HN 0.483 nan 8.230 nan 0.000 0.447 88 G N -0.704 107.909 108.800 -0.311 0.000 2.157 88 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 88 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 88 G C 0.098 174.790 174.900 -0.346 0.000 0.979 88 G CA -0.423 44.485 45.100 -0.319 0.000 0.650 88 G HN 0.133 nan 8.290 nan 0.000 0.529 89 F N 1.065 120.951 119.950 -0.107 0.000 2.380 89 F HA 0.610 5.137 4.527 -0.001 0.000 0.325 89 F C 0.931 176.683 175.800 -0.079 0.000 1.136 89 F CA -0.611 57.319 58.000 -0.117 0.000 1.171 89 F CB 1.192 40.094 39.000 -0.163 0.000 1.230 89 F HN -0.078 nan 8.300 nan 0.000 0.554 90 K N 0.813 121.312 120.400 0.165 0.000 2.274 90 K HA 0.372 4.692 4.320 -0.001 0.000 0.262 90 K C 0.582 177.201 176.600 0.033 0.000 0.961 90 K CA -0.638 55.688 56.287 0.065 0.000 0.833 90 K CB 1.427 33.947 32.500 0.035 0.000 1.102 90 K HN 0.532 nan 8.250 nan 0.000 0.436 91 V N 1.612 121.534 119.914 0.014 0.000 2.380 91 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 91 V C 2.543 178.622 176.094 -0.026 0.000 1.063 91 V CA 2.589 64.881 62.300 -0.014 0.000 1.055 91 V CB -0.814 31.003 31.823 -0.010 0.000 0.657 91 V HN 0.994 nan 8.190 nan 0.000 0.455 92 A N -0.386 122.424 122.820 -0.015 0.000 2.076 92 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 92 A C 1.781 179.347 177.584 -0.031 0.000 1.160 92 A CA 1.851 53.875 52.037 -0.022 0.000 0.653 92 A CB -0.481 18.511 19.000 -0.013 0.000 0.801 92 A HN 0.561 nan 8.150 nan 0.000 0.455 93 D N -0.383 119.998 120.400 -0.031 0.000 2.349 93 D HA 0.110 4.750 4.640 -0.001 0.000 0.224 93 D C 0.295 176.547 176.300 -0.079 0.000 1.029 93 D CA 0.143 54.117 54.000 -0.043 0.000 0.879 93 D CB -0.156 40.630 40.800 -0.024 0.000 0.906 93 D HN 0.482 nan 8.370 nan 0.000 0.528 94 I N 1.653 122.168 120.570 -0.091 0.000 2.581 94 I HA -0.046 4.123 4.170 -0.001 0.000 0.285 94 I C 1.535 177.586 176.117 -0.112 0.000 1.129 94 I CA 0.139 61.367 61.300 -0.121 0.000 1.397 94 I CB 0.753 38.679 38.000 -0.123 0.000 1.399 94 I HN -0.312 nan 8.210 nan 0.000 0.537 95 K N 6.346 126.671 120.400 -0.126 0.000 2.313 95 K HA 0.393 4.712 4.320 -0.001 0.000 0.197 95 K C 0.081 176.596 176.600 -0.141 0.000 1.061 95 K CA 0.608 56.826 56.287 -0.116 0.000 0.980 95 K CB 0.589 33.027 32.500 -0.104 0.000 0.888 95 K HN 0.458 nan 8.250 nan 0.000 0.502 96 L N 1.344 122.459 121.223 -0.180 0.000 2.422 96 L HA 0.516 4.855 4.340 -0.001 0.000 0.264 96 L C -0.805 175.903 176.870 -0.270 0.000 0.984 96 L CA -0.782 53.925 54.840 -0.222 0.000 0.819 96 L CB 2.400 44.313 42.059 -0.243 0.000 1.330 96 L HN -0.153 nan 8.230 nan 0.000 0.410 97 I N 3.334 123.713 120.570 -0.317 0.000 2.389 97 I HA 0.384 4.553 4.170 -0.001 0.000 0.288 97 I C -0.963 174.870 176.117 -0.473 0.000 0.999 97 I CA -0.568 60.492 61.300 -0.400 0.000 1.129 97 I CB 1.822 39.529 38.000 -0.488 0.000 1.288 97 I HN 0.238 nan 8.210 nan 0.000 0.444 98 L N 6.497 127.429 121.223 -0.485 0.000 2.331 98 L HA 0.466 4.806 4.340 -0.001 0.000 0.275 98 L C -0.056 176.649 176.870 -0.275 0.000 1.022 98 L CA -0.236 54.289 54.840 -0.524 0.000 0.812 98 L CB 1.460 42.926 42.059 -0.988 0.000 1.257 98 L HN 0.554 nan 8.230 nan 0.000 0.435 99 N N -0.570 118.115 118.700 -0.026 0.000 2.321 99 N HA 0.270 5.009 4.740 -0.001 0.000 0.299 99 N C 0.539 176.233 175.510 0.308 0.000 1.048 99 N CA 0.047 53.218 53.050 0.200 0.000 0.836 99 N CB 1.782 40.430 38.487 0.268 0.000 1.269 99 N HN 0.780 nan 8.380 nan 0.000 0.486 100 T N -0.543 114.113 114.554 0.171 0.000 2.735 100 T HA -0.041 4.308 4.350 -0.001 0.000 0.256 100 T C 0.690 175.433 174.700 0.071 0.000 1.042 100 T CA 0.854 63.034 62.100 0.134 0.000 1.147 100 T CB -0.405 68.473 68.868 0.017 0.000 0.865 100 T HN 0.766 nan 8.240 nan 0.000 0.421 101 H N -0.957 118.060 119.070 -0.089 0.000 3.037 101 H HA 0.642 5.197 4.556 -0.002 0.000 0.355 101 H C -1.494 173.753 175.328 -0.135 0.000 1.263 101 H CA -0.822 55.141 56.048 -0.141 0.000 1.129 101 H CB 1.407 31.051 29.762 -0.196 0.000 1.861 101 H HN 0.279 nan 8.280 nan 0.000 0.546 102 A N 2.501 125.249 122.820 -0.119 0.000 3.260 102 A HA 0.248 4.567 4.320 -0.001 0.000 0.268 102 A C -0.647 176.890 177.584 -0.078 0.000 1.491 102 A CA -0.387 51.566 52.037 -0.141 0.000 1.181 102 A CB -1.313 17.674 19.000 -0.021 0.000 1.137 102 A HN 0.688 nan 8.150 nan 0.000 0.642 103 H N -0.264 118.789 119.070 -0.029 0.000 2.533 103 H HA 0.344 4.900 4.556 -0.002 0.000 0.343 103 H C 1.461 176.682 175.328 -0.177 0.000 1.160 103 H CA -0.719 55.389 56.048 0.099 0.000 1.218 103 H CB 1.739 31.798 29.762 0.494 0.000 1.566 103 H HN 0.391 nan 8.280 nan 0.000 0.522 104 L N 0.016 121.325 121.223 0.142 0.000 2.187 104 L HA -0.151 4.188 4.340 -0.001 0.000 0.213 104 L C 1.315 178.108 176.870 -0.129 0.000 1.100 104 L CA 1.572 56.387 54.840 -0.041 0.000 0.765 104 L CB -0.257 41.983 42.059 0.302 0.000 0.904 104 L HN 0.653 nan 8.230 nan 0.000 0.437 105 D N -1.467 118.891 120.400 -0.069 0.000 2.371 105 D HA -0.190 4.449 4.640 -0.001 0.000 0.221 105 D C 1.399 177.184 176.300 -0.858 0.000 0.986 105 D CA 1.021 54.820 54.000 -0.336 0.000 0.899 105 D CB -0.452 40.246 40.800 -0.170 0.000 0.902 105 D HN 0.614 nan 8.370 nan 0.000 0.530 106 H N -0.375 118.495 119.070 -0.333 0.000 3.058 106 H HA 0.122 4.677 4.556 -0.002 0.000 0.258 106 H C 1.480 176.319 175.328 -0.816 0.000 1.015 106 H CA 1.248 56.993 56.048 -0.505 0.000 1.210 106 H CB 0.679 30.116 29.762 -0.541 0.000 1.481 106 H HN 0.328 nan 8.280 nan 0.000 0.492 107 T N -2.311 111.690 114.554 -0.922 0.000 3.054 107 T HA 0.143 4.492 4.350 -0.001 0.000 0.255 107 T C 2.114 176.258 174.700 -0.926 0.000 1.035 107 T CA 0.526 61.741 62.100 -1.476 0.000 0.941 107 T CB 0.046 68.032 68.868 -1.470 0.000 1.026 107 T HN 0.195 nan 8.240 nan 0.000 0.533 108 G N 1.470 109.956 108.800 -0.524 0.000 2.448 108 G HA2 0.102 4.061 3.960 -0.001 0.000 0.219 108 G HA3 0.102 4.061 3.960 -0.001 0.000 0.219 108 G C 1.389 176.227 174.900 -0.104 0.000 1.127 108 G CA 0.505 45.483 45.100 -0.204 0.000 0.766 108 G HN 0.641 nan 8.290 nan 0.000 0.552 109 G N -0.705 108.010 108.800 -0.142 0.000 3.088 109 G HA2 0.262 4.221 3.960 -0.001 0.000 0.217 109 G HA3 0.262 4.221 3.960 -0.001 0.000 0.217 109 G C 1.148 176.132 174.900 0.141 0.000 1.159 109 G CA -0.245 44.854 45.100 -0.001 0.000 0.760 109 G HN 0.187 nan 8.290 nan 0.000 0.550 110 F N 2.292 122.221 119.950 -0.034 0.000 2.075 110 F HA 0.021 4.547 4.527 -0.001 0.000 0.297 110 F C 2.887 178.686 175.800 -0.002 0.000 1.113 110 F CA 0.493 58.474 58.000 -0.031 0.000 1.218 110 F CB -1.062 37.916 39.000 -0.036 0.000 0.984 110 F HN 0.252 nan 8.300 nan 0.000 0.472 111 A N -0.428 122.533 122.820 0.235 0.000 1.940 111 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 111 A C 2.240 179.877 177.584 0.090 0.000 1.176 111 A CA 1.900 54.022 52.037 0.141 0.000 0.631 111 A CB -0.928 18.154 19.000 0.136 0.000 0.814 111 A HN 0.460 nan 8.150 nan 0.000 0.446 112 E N -0.304 119.948 120.200 0.086 0.000 2.028 112 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 112 E C 1.885 178.508 176.600 0.039 0.000 0.988 112 E CA 1.247 57.680 56.400 0.054 0.000 0.799 112 E CB -0.204 29.526 29.700 0.049 0.000 0.755 112 E HN 0.647 nan 8.360 nan 0.000 0.447 113 I N 0.856 121.455 120.570 0.048 0.000 2.315 113 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 113 I C 2.667 178.780 176.117 -0.006 0.000 1.117 113 I CA 0.954 62.266 61.300 0.019 0.000 1.404 113 I CB -0.219 37.795 38.000 0.023 0.000 1.071 113 I HN 0.112 nan 8.210 nan 0.000 0.419 114 K N 1.654 122.051 120.400 -0.004 0.000 2.032 114 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 114 K C 2.226 178.814 176.600 -0.020 0.000 1.048 114 K CA 1.738 58.005 56.287 -0.034 0.000 0.927 114 K CB -0.052 32.422 32.500 -0.043 0.000 0.712 114 K HN 0.090 nan 8.250 nan 0.000 0.441 115 K N 0.793 121.193 120.400 0.000 0.000 2.097 115 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 115 K C 2.032 178.629 176.600 -0.005 0.000 1.050 115 K CA 1.670 57.957 56.287 0.000 0.000 0.938 115 K CB -0.001 32.506 32.500 0.012 0.000 0.718 115 K HN 0.270 nan 8.250 nan 0.000 0.442 116 E N -0.284 119.914 120.200 -0.004 0.000 2.150 116 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 116 E C 1.373 177.964 176.600 -0.015 0.000 0.985 116 E CA 1.686 58.082 56.400 -0.006 0.000 0.814 116 E CB 0.145 29.843 29.700 -0.002 0.000 0.752 116 E HN 0.503 nan 8.360 nan 0.000 0.466 117 T N -4.326 110.214 114.554 -0.024 0.000 3.000 117 T HA 0.272 4.621 4.350 -0.001 0.000 0.248 117 T C 1.536 176.212 174.700 -0.039 0.000 1.034 117 T CA 0.542 62.621 62.100 -0.035 0.000 1.060 117 T CB 0.522 69.360 68.868 -0.050 0.000 0.983 117 T HN 0.286 nan 8.240 nan 0.000 0.482 118 G N 1.960 110.737 108.800 -0.038 0.000 2.153 118 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.252 118 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.252 118 G C 0.393 175.258 174.900 -0.059 0.000 0.994 118 G CA 0.166 45.241 45.100 -0.042 0.000 0.698 118 G HN 1.190 nan 8.290 nan 0.000 0.521 119 A N -0.823 121.953 122.820 -0.074 0.000 2.429 119 A HA 0.594 4.913 4.320 -0.001 0.000 0.242 119 A C 0.614 178.133 177.584 -0.109 0.000 1.088 119 A CA 0.566 52.543 52.037 -0.101 0.000 0.784 119 A CB 0.295 19.219 19.000 -0.126 0.000 1.038 119 A HN 0.597 nan 8.150 nan 0.000 0.501 120 Q N -0.750 118.974 119.800 -0.127 0.000 2.245 120 Q HA 0.497 4.837 4.340 -0.001 0.000 0.256 120 Q C -1.146 174.743 176.000 -0.185 0.000 0.942 120 Q CA -0.767 54.957 55.803 -0.131 0.000 0.896 120 Q CB 1.943 30.616 28.738 -0.109 0.000 1.272 120 Q HN 0.588 nan 8.270 nan 0.000 0.442 121 L N 3.018 124.126 121.223 -0.192 0.000 2.264 121 L HA 0.399 4.738 4.340 -0.001 0.000 0.289 121 L C -1.335 175.421 176.870 -0.189 0.000 1.044 121 L CA -0.272 54.409 54.840 -0.265 0.000 0.807 121 L CB 1.272 43.154 42.059 -0.295 0.000 1.192 121 L HN 0.359 nan 8.230 nan 0.000 0.425 122 V N 5.247 125.039 119.914 -0.203 0.000 2.448 122 V HA 0.951 5.071 4.120 -0.001 0.000 0.295 122 V C -0.004 176.101 176.094 0.017 0.000 1.025 122 V CA -0.091 62.160 62.300 -0.082 0.000 0.859 122 V CB 0.889 32.639 31.823 -0.120 0.000 0.988 122 V HN 1.035 nan 8.190 nan 0.000 0.431 123 A N 3.198 126.071 122.820 0.090 0.000 2.606 123 A HA 0.871 5.190 4.320 -0.001 0.000 0.293 123 A C 0.062 177.689 177.584 0.073 0.000 1.082 123 A CA -0.178 51.936 52.037 0.128 0.000 0.685 123 A CB 1.401 20.437 19.000 0.061 0.000 1.284 123 A HN 1.218 nan 8.150 nan 0.000 0.408 124 G N 0.053 108.866 108.800 0.021 0.000 2.353 124 G HA2 0.354 4.313 3.960 -0.001 0.000 0.239 124 G HA3 0.354 4.313 3.960 -0.001 0.000 0.239 124 G C 0.721 175.589 174.900 -0.052 0.000 1.295 124 G CA 0.569 45.631 45.100 -0.063 0.000 0.884 124 G HN 1.018 nan 8.290 nan 0.000 0.537 125 E N 2.019 122.183 120.200 -0.060 0.000 2.118 125 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 125 E C 2.011 178.576 176.600 -0.058 0.000 0.992 125 E CA 1.008 57.379 56.400 -0.049 0.000 0.804 125 E CB -0.088 29.584 29.700 -0.047 0.000 0.741 125 E HN 0.582 nan 8.360 nan 0.000 0.458 126 R N 0.297 120.745 120.500 -0.086 0.000 2.235 126 R HA -0.029 4.311 4.340 -0.001 0.000 0.213 126 R C 1.005 177.232 176.300 -0.123 0.000 1.059 126 R CA 1.093 57.127 56.100 -0.110 0.000 0.997 126 R CB 0.104 30.313 30.300 -0.151 0.000 0.884 126 R HN 0.215 nan 8.270 nan 0.000 0.462 127 D N 0.164 120.503 120.400 -0.103 0.000 2.349 127 D HA -0.050 4.589 4.640 -0.001 0.000 0.215 127 D C 1.402 177.677 176.300 -0.042 0.000 1.016 127 D CA 0.510 54.458 54.000 -0.087 0.000 0.870 127 D CB 0.202 40.960 40.800 -0.069 0.000 0.917 127 D HN 0.091 nan 8.370 nan 0.000 0.524 128 K N 0.916 121.301 120.400 -0.026 0.000 2.074 128 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 128 K C -0.944 175.657 176.600 0.002 0.000 1.048 128 K CA 1.243 57.529 56.287 -0.002 0.000 0.926 128 K CB -0.342 32.156 32.500 -0.002 0.000 0.713 128 K HN 0.093 nan 8.250 nan 0.000 0.444 129 P HA -0.113 nan 4.420 nan 0.000 0.217 129 P C 1.038 178.300 177.300 -0.063 0.000 1.151 129 P CA 0.891 64.017 63.100 0.043 0.000 0.828 129 P CB 0.087 31.851 31.700 0.106 0.000 0.788 130 L N -1.320 119.780 121.223 -0.204 0.000 2.017 130 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 130 L C 2.496 179.238 176.870 -0.213 0.000 1.073 130 L CA 1.762 56.285 54.840 -0.529 0.000 0.745 130 L CB -1.751 40.140 42.059 -0.281 0.000 0.894 130 L HN -0.086 nan 8.230 nan 0.000 0.432 131 L N -0.939 120.314 121.223 0.049 0.000 2.017 131 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 131 L C 2.434 179.382 176.870 0.130 0.000 1.073 131 L CA 1.319 56.306 54.840 0.245 0.000 0.745 131 L CB -0.525 41.651 42.059 0.196 0.000 0.894 131 L HN 0.350 nan 8.230 nan 0.000 0.432 132 E N -0.475 119.749 120.200 0.041 0.000 2.358 132 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 132 E C 2.012 178.620 176.600 0.013 0.000 1.010 132 E CA 0.785 57.206 56.400 0.036 0.000 0.856 132 E CB -0.004 29.721 29.700 0.041 0.000 0.795 132 E HN 0.561 nan 8.360 nan 0.000 0.504 133 G N 0.156 108.940 108.800 -0.025 0.000 2.833 133 G HA2 0.154 4.113 3.960 -0.001 0.000 0.210 133 G HA3 0.154 4.113 3.960 -0.001 0.000 0.210 133 G C 1.061 175.882 174.900 -0.133 0.000 1.139 133 G CA 0.172 45.309 45.100 0.061 0.000 0.771 133 G HN 0.314 nan 8.290 nan 0.000 0.535 134 G N -0.321 108.151 108.800 -0.547 0.000 2.272 134 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.280 134 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.280 134 G C -0.009 174.380 174.900 -0.852 0.000 1.067 134 G CA 0.700 45.041 45.100 -1.264 0.000 0.902 134 G HN 1.369 nan 8.290 nan 0.000 0.500 135 Y N -2.785 117.274 120.300 -0.402 0.000 2.576 135 Y HA 0.756 5.305 4.550 -0.001 0.000 0.346 135 Y C -0.260 175.722 175.900 0.136 0.000 1.018 135 Y CA -3.460 54.595 58.100 -0.075 0.000 1.050 135 Y CB 1.028 39.470 38.460 -0.029 0.000 1.280 135 Y HN 0.228 nan 8.280 nan 0.000 0.474 136 Y N 5.344 125.830 120.300 0.311 0.000 2.336 136 Y HA 0.439 4.988 4.550 -0.002 0.000 0.335 136 Y C -2.324 173.802 175.900 0.377 0.000 1.046 136 Y CA -2.511 55.755 58.100 0.275 0.000 1.198 136 Y CB 1.157 39.699 38.460 0.137 0.000 1.182 136 Y HN 0.468 nan 8.280 nan 0.000 0.502 137 P HA 0.078 nan 4.420 nan 0.000 0.268 137 P C 0.505 177.998 177.300 0.322 0.000 1.204 137 P CA 1.176 64.449 63.100 0.288 0.000 0.768 137 P CB 0.995 32.769 31.700 0.123 0.000 0.842 138 G N 2.111 111.061 108.800 0.249 0.000 2.168 138 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.263 138 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.263 138 G C 0.220 175.228 174.900 0.180 0.000 0.977 138 G CA 0.555 45.768 45.100 0.188 0.000 0.659 138 G HN 0.646 nan 8.290 nan 0.000 0.533 139 D N -0.389 120.152 120.400 0.235 0.000 3.078 139 D HA 0.230 4.869 4.640 -0.001 0.000 0.363 139 D C 1.365 177.762 176.300 0.162 0.000 1.391 139 D CA -0.166 53.930 54.000 0.161 0.000 0.754 139 D CB -0.150 40.715 40.800 0.109 0.000 1.238 139 D HN 0.405 nan 8.370 nan 0.000 0.500 140 E N -0.120 120.139 120.200 0.098 0.000 2.338 140 E HA -0.067 4.282 4.350 -0.001 0.000 0.197 140 E C 1.150 177.773 176.600 0.039 0.000 1.007 140 E CA 0.628 57.057 56.400 0.048 0.000 0.849 140 E CB 0.434 30.017 29.700 -0.195 0.000 0.774 140 E HN 0.271 nan 8.360 nan 0.000 0.506 141 K N 0.810 121.227 120.400 0.028 0.000 2.404 141 K HA 0.026 4.345 4.320 -0.001 0.000 0.194 141 K C 0.613 177.232 176.600 0.033 0.000 1.023 141 K CA -0.141 56.158 56.287 0.020 0.000 1.094 141 K CB 0.127 32.630 32.500 0.005 0.000 0.841 141 K HN -0.079 nan 8.250 nan 0.000 0.523 142 N N 2.118 120.848 118.700 0.051 0.000 2.448 142 N HA -0.022 4.717 4.740 -0.001 0.000 0.250 142 N C 0.772 176.320 175.510 0.065 0.000 1.136 142 N CA 0.361 53.436 53.050 0.041 0.000 0.953 142 N CB 0.955 39.452 38.487 0.017 0.000 1.251 142 N HN 0.250 nan 8.380 nan 0.000 0.502 143 E N 2.523 122.755 120.200 0.053 0.000 2.204 143 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 143 E C 1.000 177.647 176.600 0.078 0.000 0.990 143 E CA 1.449 57.885 56.400 0.060 0.000 0.821 143 E CB -0.453 29.273 29.700 0.043 0.000 0.750 143 E HN 0.632 nan 8.360 nan 0.000 0.477 144 D N -0.377 120.065 120.400 0.071 0.000 2.263 144 D HA -0.027 4.612 4.640 -0.001 0.000 0.208 144 D C 1.489 177.872 176.300 0.139 0.000 0.971 144 D CA 0.690 54.742 54.000 0.088 0.000 0.867 144 D CB 0.158 40.998 40.800 0.067 0.000 0.929 144 D HN 0.475 nan 8.370 nan 0.000 0.492 145 L N -0.233 121.075 121.223 0.143 0.000 2.728 145 L HA 0.336 4.675 4.340 -0.001 0.000 0.238 145 L C 0.879 177.932 176.870 0.305 0.000 1.143 145 L CA -0.405 54.571 54.840 0.227 0.000 0.937 145 L CB 0.290 42.432 42.059 0.139 0.000 1.225 145 L HN -0.172 nan 8.230 nan 0.000 0.507 146 A N 0.971 123.918 122.820 0.211 0.000 2.346 146 A HA 0.578 4.897 4.320 -0.001 0.000 0.252 146 A C -0.420 177.305 177.584 0.234 0.000 1.089 146 A CA 0.050 52.168 52.037 0.136 0.000 0.797 146 A CB 0.188 19.222 19.000 0.056 0.000 1.047 146 A HN 0.270 nan 8.150 nan 0.000 0.494 147 F N -2.429 117.571 119.950 0.084 0.000 2.685 147 F HA 0.714 5.241 4.527 -0.001 0.000 0.315 147 F C -3.211 172.616 175.800 0.046 0.000 1.126 147 F CA -2.951 55.079 58.000 0.051 0.000 0.950 147 F CB 0.515 39.528 39.000 0.022 0.000 1.360 147 F HN 0.220 nan 8.300 nan 0.000 0.469 148 P HA 0.318 nan 4.420 nan 0.000 0.271 148 P C -0.587 176.808 177.300 0.159 0.000 1.226 148 P CA 0.007 63.190 63.100 0.139 0.000 0.765 148 P CB 0.767 32.554 31.700 0.145 0.000 0.835 149 A N 3.326 126.160 122.820 0.024 0.000 2.483 149 A HA 0.410 4.729 4.320 -0.001 0.000 0.238 149 A C -0.099 177.555 177.584 0.117 0.000 1.070 149 A CA 0.062 52.111 52.037 0.020 0.000 0.770 149 A CB 0.185 19.171 19.000 -0.025 0.000 1.008 149 A HN 0.467 nan 8.150 nan 0.000 0.497 150 V N 2.743 122.750 119.914 0.154 0.000 2.932 150 V HA 0.405 4.524 4.120 -0.001 0.000 0.307 150 V C -0.575 175.574 176.094 0.092 0.000 1.147 150 V CA -0.945 61.438 62.300 0.138 0.000 0.951 150 V CB 2.117 34.069 31.823 0.215 0.000 1.031 150 V HN 0.981 nan 8.190 nan 0.000 0.426 151 K N 4.001 124.430 120.400 0.048 0.000 2.298 151 K HA 0.479 4.799 4.320 -0.001 0.000 0.280 151 K C -0.727 175.874 176.600 0.003 0.000 1.032 151 K CA -0.386 55.916 56.287 0.024 0.000 0.958 151 K CB 1.627 34.133 32.500 0.010 0.000 0.978 151 K HN 0.531 nan 8.250 nan 0.000 0.472 152 V N 4.142 124.056 119.914 0.001 0.000 2.432 152 V HA -0.031 4.088 4.120 -0.001 0.000 0.271 152 V C 0.903 176.980 176.094 -0.029 0.000 1.046 152 V CA 0.014 62.302 62.300 -0.020 0.000 0.945 152 V CB 0.937 32.757 31.823 -0.006 0.000 0.992 152 V HN 0.798 nan 8.190 nan 0.000 0.471 153 D N 3.702 124.073 120.400 -0.049 0.000 2.183 153 D HA 0.005 4.644 4.640 -0.001 0.000 0.205 153 D C 1.043 177.322 176.300 -0.037 0.000 0.962 153 D CA 0.843 54.816 54.000 -0.045 0.000 0.849 153 D CB 0.641 41.404 40.800 -0.061 0.000 0.978 153 D HN 0.436 nan 8.370 nan 0.000 0.488 154 R N 0.412 120.891 120.500 -0.035 0.000 2.510 154 R HA 0.492 4.832 4.340 -0.001 0.000 0.294 154 R C -1.679 174.620 176.300 -0.001 0.000 1.056 154 R CA -0.399 55.690 56.100 -0.019 0.000 0.918 154 R CB 1.592 31.880 30.300 -0.020 0.000 1.187 154 R HN -0.143 nan 8.270 nan 0.000 0.437 155 A N 4.708 127.527 122.820 -0.002 0.000 2.269 155 A HA 0.469 4.788 4.320 -0.001 0.000 0.302 155 A C 0.020 177.601 177.584 -0.005 0.000 1.266 155 A CA -0.579 51.457 52.037 -0.002 0.000 0.894 155 A CB 0.619 19.611 19.000 -0.012 0.000 1.147 155 A HN 0.557 nan 8.150 nan 0.000 0.537 156 V N 1.057 120.970 119.914 -0.002 0.000 2.834 156 V HA 0.825 4.944 4.120 -0.001 0.000 0.313 156 V C -0.262 175.780 176.094 -0.087 0.000 1.060 156 V CA -0.979 61.304 62.300 -0.028 0.000 0.989 156 V CB 1.512 33.335 31.823 0.000 0.000 1.041 156 V HN 0.927 nan 8.190 nan 0.000 0.459 157 K N 0.937 121.276 120.400 -0.102 0.000 2.346 157 K HA 0.561 4.880 4.320 -0.001 0.000 0.238 157 K C -0.474 176.027 176.600 -0.165 0.000 1.039 157 K CA -0.805 55.410 56.287 -0.121 0.000 0.861 157 K CB 1.607 34.057 32.500 -0.083 0.000 1.278 157 K HN 0.753 nan 8.250 nan 0.000 0.460 158 E N 0.100 120.204 120.200 -0.160 0.000 2.608 158 E HA 0.109 4.458 4.350 -0.001 0.000 0.259 158 E C 0.854 177.345 176.600 -0.182 0.000 0.951 158 E CA 2.067 58.353 56.400 -0.189 0.000 0.945 158 E CB -0.465 29.165 29.700 -0.116 0.000 0.916 158 E HN 0.800 nan 8.360 nan 0.000 0.477 159 G N 3.807 112.443 108.800 -0.273 0.000 2.205 159 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 159 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 159 G C -0.146 174.667 174.900 -0.145 0.000 0.980 159 G CA 0.152 45.124 45.100 -0.213 0.000 0.632 159 G HN 0.655 nan 8.290 nan 0.000 0.533 160 D N 0.560 120.880 120.400 -0.134 0.000 2.443 160 D HA 0.440 5.079 4.640 -0.001 0.000 0.239 160 D C 0.981 177.275 176.300 -0.010 0.000 1.136 160 D CA 0.348 54.312 54.000 -0.059 0.000 0.879 160 D CB 0.439 41.215 40.800 -0.039 0.000 1.195 160 D HN 0.407 nan 8.370 nan 0.000 0.443 161 R N 0.860 121.373 120.500 0.021 0.000 2.387 161 R HA 0.495 4.834 4.340 -0.001 0.000 0.314 161 R C -0.981 175.354 176.300 0.058 0.000 0.958 161 R CA -0.788 55.341 56.100 0.050 0.000 0.846 161 R CB 1.626 31.938 30.300 0.020 0.000 1.147 161 R HN 0.117 nan 8.270 nan 0.000 0.447 162 V N 3.117 123.080 119.914 0.081 0.000 2.357 162 V HA 0.354 4.474 4.120 -0.001 0.000 0.284 162 V C -0.206 175.868 176.094 -0.033 0.000 1.018 162 V CA -0.486 61.821 62.300 0.011 0.000 0.841 162 V CB 1.749 33.552 31.823 -0.033 0.000 0.991 162 V HN 0.765 nan 8.190 nan 0.000 0.437 163 T N 6.387 120.916 114.554 -0.042 0.000 2.824 163 T HA 0.686 5.035 4.350 -0.001 0.000 0.282 163 T C -0.932 173.731 174.700 -0.062 0.000 0.993 163 T CA -0.358 61.715 62.100 -0.044 0.000 0.967 163 T CB 1.621 70.474 68.868 -0.025 0.000 0.960 163 T HN 0.384 nan 8.240 nan 0.000 0.441 164 L N 3.245 124.427 121.223 -0.068 0.000 2.446 164 L HA 0.660 4.999 4.340 -0.001 0.000 0.268 164 L C 0.646 177.485 176.870 -0.052 0.000 0.975 164 L CA 0.764 55.561 54.840 -0.071 0.000 0.848 164 L CB 0.503 42.503 42.059 -0.098 0.000 1.225 164 L HN 0.914 nan 8.230 nan 0.000 0.410 165 G N 4.368 113.144 108.800 -0.040 0.000 2.622 165 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.307 165 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.307 165 G C 0.375 175.263 174.900 -0.020 0.000 1.226 165 G CA 0.653 45.736 45.100 -0.027 0.000 0.997 165 G HN 0.997 nan 8.290 nan 0.000 0.551 166 D N 0.566 120.958 120.400 -0.014 0.000 2.336 166 D HA 0.260 4.899 4.640 -0.001 0.000 0.229 166 D C 0.875 177.171 176.300 -0.006 0.000 1.061 166 D CA 1.209 55.206 54.000 -0.006 0.000 0.875 166 D CB -0.104 40.697 40.800 0.002 0.000 0.904 166 D HN 0.461 nan 8.370 nan 0.000 0.525 167 T N -0.091 114.453 114.554 -0.017 0.000 2.812 167 T HA 0.510 4.859 4.350 -0.001 0.000 0.282 167 T C -0.638 174.048 174.700 -0.023 0.000 0.990 167 T CA -0.497 61.593 62.100 -0.017 0.000 0.960 167 T CB 1.995 70.845 68.868 -0.030 0.000 0.948 167 T HN -0.117 nan 8.240 nan 0.000 0.438 168 T N 3.802 118.354 114.554 -0.004 0.000 2.848 168 T HA 0.643 4.992 4.350 -0.001 0.000 0.285 168 T C -0.787 173.937 174.700 0.039 0.000 0.995 168 T CA -0.584 61.521 62.100 0.007 0.000 0.970 168 T CB 0.919 69.798 68.868 0.018 0.000 0.976 168 T HN 0.233 nan 8.240 nan 0.000 0.441 169 L N 2.395 123.650 121.223 0.053 0.000 2.346 169 L HA 0.619 4.958 4.340 -0.001 0.000 0.274 169 L C 0.367 177.395 176.870 0.263 0.000 1.007 169 L CA -0.494 54.441 54.840 0.159 0.000 0.818 169 L CB 2.060 44.171 42.059 0.087 0.000 1.284 169 L HN 0.580 nan 8.230 nan 0.000 0.424 170 T N 1.763 116.481 114.554 0.275 0.000 2.797 170 T HA 0.673 5.022 4.350 -0.001 0.000 0.279 170 T C -0.089 174.610 174.700 -0.001 0.000 0.991 170 T CA -0.581 61.587 62.100 0.113 0.000 0.979 170 T CB 1.561 70.441 68.868 0.019 0.000 0.943 170 T HN 0.656 nan 8.240 nan 0.000 0.444 171 A N 3.615 126.268 122.820 -0.277 0.000 2.366 171 A HA 0.458 4.777 4.320 -0.001 0.000 0.272 171 A C -0.194 176.951 177.584 -0.731 0.000 1.135 171 A CA -0.419 51.166 52.037 -0.753 0.000 0.804 171 A CB 0.087 18.611 19.000 -0.794 0.000 1.064 171 A HN 0.901 nan 8.150 nan 0.000 0.499 172 H N 1.746 120.582 119.070 -0.390 0.000 2.587 172 H HA 0.448 5.003 4.556 -0.001 0.000 0.325 172 H C 0.050 175.228 175.328 -0.250 0.000 1.012 172 H CA -0.142 55.769 56.048 -0.229 0.000 1.213 172 H CB 1.710 31.399 29.762 -0.121 0.000 1.431 172 H HN 0.806 nan 8.280 nan 0.000 0.492 173 A N 3.277 126.025 122.820 -0.120 0.000 2.395 173 A HA 0.285 4.604 4.320 -0.001 0.000 0.286 173 A C 0.580 178.116 177.584 -0.080 0.000 1.193 173 A CA -0.285 51.674 52.037 -0.131 0.000 0.852 173 A CB -0.377 18.552 19.000 -0.119 0.000 1.118 173 A HN 0.741 nan 8.150 nan 0.000 0.524 174 T N 1.811 116.301 114.554 -0.106 0.000 3.542 174 T HA 0.475 4.824 4.350 -0.001 0.000 0.276 174 T C -2.736 171.867 174.700 -0.162 0.000 1.412 174 T CA -1.341 60.707 62.100 -0.087 0.000 1.664 174 T CB 0.720 69.575 68.868 -0.021 0.000 0.863 174 T HN 0.456 nan 8.240 nan 0.000 0.661 175 P HA 0.662 nan 4.420 nan 0.000 0.276 175 P C 0.819 177.951 177.300 -0.280 0.000 1.261 175 P CA 0.355 63.342 63.100 -0.188 0.000 0.800 175 P CB 1.408 33.039 31.700 -0.115 0.000 1.066 176 G N 0.092 108.705 108.800 -0.312 0.000 3.826 176 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.194 176 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.194 176 G C 1.127 175.556 174.900 -0.785 0.000 2.087 176 G CA 0.415 45.030 45.100 -0.809 0.000 1.230 176 G HN 0.603 nan 8.290 nan 0.000 0.393 177 H N 1.933 120.583 119.070 -0.699 0.000 2.421 177 H HA 0.323 4.878 4.556 -0.001 0.000 0.298 177 H C 1.390 176.644 175.328 -0.123 0.000 1.087 177 H CA 2.673 58.594 56.048 -0.212 0.000 1.330 177 H CB 0.075 29.710 29.762 -0.213 0.000 1.388 177 H HN 0.755 nan 8.280 nan 0.000 0.526 178 S N -2.157 113.416 115.700 -0.211 0.000 2.607 178 S HA 0.282 4.751 4.470 -0.001 0.000 0.273 178 S C -2.358 172.031 174.600 -0.352 0.000 1.148 178 S CA -1.026 57.020 58.200 -0.257 0.000 0.833 178 S CB 2.147 65.147 63.200 -0.332 0.000 1.130 178 S HN -0.072 nan 8.310 nan 0.000 0.470 179 P HA 0.128 nan 4.420 nan 0.000 0.221 179 P C 1.018 178.085 177.300 -0.390 0.000 1.150 179 P CA 1.525 64.117 63.100 -0.845 0.000 0.800 179 P CB -0.358 30.727 31.700 -1.025 0.000 0.787 180 G N -1.452 107.179 108.800 -0.281 0.000 3.575 180 G HA2 0.041 4.001 3.960 -0.001 0.000 0.273 180 G HA3 0.041 4.001 3.960 -0.001 0.000 0.273 180 G C -0.161 174.644 174.900 -0.157 0.000 1.053 180 G CA -0.141 44.847 45.100 -0.186 0.000 0.803 180 G HN 0.270 nan 8.290 nan 0.000 0.528 181 c N 2.211 120.708 118.600 -0.172 0.000 2.517 181 c HA 0.453 5.022 4.570 -0.001 0.000 0.403 181 c C 0.608 174.586 174.090 -0.187 0.000 1.467 181 c CA 0.594 56.833 56.329 -0.151 0.000 1.542 181 c CB -0.976 41.409 42.510 -0.209 0.000 2.482 181 c HN 0.320 nan 8.230 nan 0.000 0.610 182 T N 5.614 120.049 114.554 -0.199 0.000 2.840 182 T HA 0.329 4.678 4.350 -0.001 0.000 0.287 182 T C -0.384 174.081 174.700 -0.391 0.000 0.991 182 T CA -0.249 61.630 62.100 -0.368 0.000 0.964 182 T CB 1.418 69.969 68.868 -0.530 0.000 0.954 182 T HN 0.667 nan 8.240 nan 0.000 0.438 183 S N 2.308 117.826 115.700 -0.304 0.000 2.525 183 S HA 0.463 4.933 4.470 -0.001 0.000 0.278 183 S C -0.980 173.543 174.600 -0.129 0.000 1.234 183 S CA -0.760 57.382 58.200 -0.096 0.000 1.058 183 S CB 0.521 63.773 63.200 0.087 0.000 0.983 183 S HN 0.599 nan 8.310 nan 0.000 0.495 184 W N 1.727 123.140 121.300 0.189 0.000 2.417 184 W HA 0.457 5.116 4.660 -0.002 0.000 0.315 184 W C 0.259 176.936 176.519 0.264 0.000 1.045 184 W CA -0.576 56.878 57.345 0.181 0.000 1.221 184 W CB 0.824 30.317 29.460 0.056 0.000 1.309 184 W HN 0.581 nan 8.180 nan 0.000 0.453 185 E N 4.940 125.416 120.200 0.460 0.000 2.179 185 E HA 0.674 5.023 4.350 -0.001 0.000 0.275 185 E C -0.405 176.349 176.600 0.257 0.000 0.945 185 E CA -0.693 55.891 56.400 0.306 0.000 0.792 185 E CB 1.012 30.884 29.700 0.287 0.000 1.125 185 E HN 0.555 nan 8.360 nan 0.000 0.397 186 M N 0.745 120.448 119.600 0.171 0.000 2.622 186 M HA 0.512 4.991 4.480 -0.001 0.000 0.276 186 M C -1.366 174.966 176.300 0.053 0.000 1.265 186 M CA -0.833 54.539 55.300 0.121 0.000 0.850 186 M CB 2.268 34.954 32.600 0.143 0.000 1.720 186 M HN 0.198 nan 8.290 nan 0.000 0.465 187 T N 2.253 116.830 114.554 0.039 0.000 2.824 187 T HA 0.687 5.036 4.350 -0.001 0.000 0.280 187 T C -0.189 174.514 174.700 0.006 0.000 0.995 187 T CA -0.619 61.490 62.100 0.015 0.000 1.009 187 T CB 1.495 70.375 68.868 0.019 0.000 0.955 187 T HN 0.696 nan 8.240 nan 0.000 0.452 188 V N 0.224 120.132 119.914 -0.009 0.000 3.126 188 V HA 0.786 4.905 4.120 -0.001 0.000 0.314 188 V C -0.990 175.100 176.094 -0.007 0.000 1.138 188 V CA -1.271 61.022 62.300 -0.012 0.000 1.034 188 V CB 1.931 33.734 31.823 -0.034 0.000 1.075 188 V HN 0.500 nan 8.190 nan 0.000 0.442 189 K N 1.397 121.795 120.400 -0.003 0.000 2.159 189 K HA 0.568 4.887 4.320 -0.001 0.000 0.266 189 K C -1.329 175.272 176.600 0.002 0.000 0.975 189 K CA -0.099 56.189 56.287 0.002 0.000 0.865 189 K CB 1.672 34.177 32.500 0.008 0.000 1.087 189 K HN 1.008 nan 8.250 nan 0.000 0.446 190 D N 0.929 121.332 120.400 0.005 0.000 2.462 190 D HA 0.415 5.054 4.640 -0.001 0.000 0.245 190 D C 0.700 177.007 176.300 0.012 0.000 1.122 190 D CA 0.335 54.341 54.000 0.011 0.000 0.864 190 D CB 0.729 41.536 40.800 0.012 0.000 1.098 190 D HN 0.657 nan 8.370 nan 0.000 0.541 191 G N 4.699 113.508 108.800 0.014 0.000 2.591 191 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.298 191 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.298 191 G C 0.916 175.823 174.900 0.012 0.000 1.195 191 G CA 0.820 45.928 45.100 0.013 0.000 0.989 191 G HN 0.677 nan 8.290 nan 0.000 0.551 192 K N 1.167 121.573 120.400 0.010 0.000 2.393 192 K HA 0.334 4.653 4.320 -0.001 0.000 0.193 192 K C 0.706 177.311 176.600 0.008 0.000 1.026 192 K CA 0.933 57.226 56.287 0.009 0.000 1.064 192 K CB 0.357 32.862 32.500 0.008 0.000 0.833 192 K HN 0.623 nan 8.250 nan 0.000 0.521 193 E N 1.347 121.551 120.200 0.007 0.000 2.227 193 E HA 0.174 4.523 4.350 -0.001 0.000 0.268 193 E C -1.082 175.521 176.600 0.004 0.000 0.990 193 E CA -1.001 55.403 56.400 0.005 0.000 0.856 193 E CB 1.146 30.848 29.700 0.005 0.000 1.159 193 E HN 0.057 nan 8.360 nan 0.000 0.401 194 D N 1.360 121.762 120.400 0.003 0.000 2.302 194 D HA 0.270 4.910 4.640 -0.001 0.000 0.248 194 D C -0.370 175.929 176.300 -0.002 0.000 1.094 194 D CA -0.073 53.928 54.000 0.002 0.000 0.897 194 D CB 0.739 41.541 40.800 0.004 0.000 1.200 194 D HN 0.070 nan 8.370 nan 0.000 0.429 195 R N 1.637 122.133 120.500 -0.007 0.000 2.686 195 R HA 0.323 4.662 4.340 -0.001 0.000 0.283 195 R C -0.541 175.745 176.300 -0.023 0.000 0.978 195 R CA -0.762 55.329 56.100 -0.015 0.000 0.897 195 R CB 1.708 31.997 30.300 -0.017 0.000 1.192 195 R HN 0.349 nan 8.270 nan 0.000 0.457 196 E N 2.047 122.230 120.200 -0.028 0.000 2.146 196 E HA 0.283 4.632 4.350 -0.001 0.000 0.282 196 E C -0.408 176.151 176.600 -0.068 0.000 0.989 196 E CA -0.609 55.772 56.400 -0.032 0.000 0.799 196 E CB 2.113 31.799 29.700 -0.023 0.000 1.088 196 E HN 0.174 nan 8.360 nan 0.000 0.397 197 V N 4.080 123.938 119.914 -0.092 0.000 2.472 197 V HA 0.324 4.443 4.120 -0.001 0.000 0.290 197 V C -0.204 175.785 176.094 -0.174 0.000 1.037 197 V CA -0.861 61.316 62.300 -0.205 0.000 0.908 197 V CB 1.584 33.219 31.823 -0.313 0.000 0.985 197 V HN 0.448 nan 8.190 nan 0.000 0.454 198 L N 5.011 126.102 121.223 -0.221 0.000 2.325 198 L HA 0.586 4.925 4.340 -0.001 0.000 0.281 198 L C -0.720 176.041 176.870 -0.182 0.000 1.004 198 L CA -0.003 54.783 54.840 -0.089 0.000 0.823 198 L CB 1.187 43.238 42.059 -0.013 0.000 1.236 198 L HN 0.504 nan 8.230 nan 0.000 0.415 199 F N 5.995 125.951 119.950 0.011 0.000 2.566 199 F HA 0.176 4.702 4.527 -0.002 0.000 0.349 199 F C 0.246 176.122 175.800 0.127 0.000 1.245 199 F CA -0.148 57.851 58.000 -0.002 0.000 1.169 199 F CB -0.306 38.688 39.000 -0.009 0.000 1.470 199 F HN 0.341 nan 8.300 nan 0.000 0.634 200 F N 3.285 123.293 119.950 0.097 0.000 2.572 200 F HA 0.061 4.587 4.527 -0.002 0.000 0.370 200 F C 1.595 177.476 175.800 0.135 0.000 1.103 200 F CA -1.261 56.802 58.000 0.105 0.000 1.286 200 F CB 0.732 39.797 39.000 0.108 0.000 1.105 200 F HN 0.620 nan 8.300 nan 0.000 0.583 201 c N 2.422 120.636 118.600 -0.643 0.000 2.481 201 c HA 0.413 4.982 4.570 -0.001 0.000 0.275 201 c C 0.748 174.555 174.090 -0.471 0.000 1.419 201 c CA 0.287 56.364 56.329 -0.420 0.000 1.773 201 c CB -1.560 40.774 42.510 -0.293 0.000 1.862 201 c HN 1.146 nan 8.230 nan 0.000 0.530 202 S N -2.154 113.016 115.700 -0.883 0.000 2.741 202 S HA 0.245 4.714 4.470 -0.001 0.000 0.849 202 S C -0.041 174.345 174.600 -0.357 0.000 0.824 202 S CA 0.244 58.149 58.200 -0.491 0.000 1.539 202 S CB -1.313 61.489 63.200 -0.663 0.000 1.109 202 S HN 1.615 nan 8.310 nan 0.000 0.218 203 G N 2.687 111.637 108.800 0.250 0.000 3.839 203 G HA2 0.432 4.391 3.960 -0.001 0.000 0.286 203 G HA3 0.432 4.391 3.960 -0.001 0.000 0.286 203 G C 0.387 175.712 174.900 0.709 0.000 1.005 203 G CA 0.663 46.099 45.100 0.560 0.000 0.824 203 G HN 1.464 nan 8.290 nan 0.000 0.489 204 T N -1.717 113.166 114.554 0.548 0.000 2.899 204 T HA 0.347 4.696 4.350 -0.001 0.000 0.295 204 T C 1.474 176.601 174.700 0.711 0.000 1.033 204 T CA -0.291 62.135 62.100 0.544 0.000 1.084 204 T CB 2.069 71.201 68.868 0.442 0.000 0.979 204 T HN -0.147 nan 8.240 nan 0.000 0.532 205 V N 2.653 122.830 119.914 0.438 0.000 2.323 205 V HA 0.120 4.239 4.120 -0.001 0.000 0.244 205 V C 2.413 178.705 176.094 0.330 0.000 1.041 205 V CA 1.835 64.320 62.300 0.309 0.000 1.025 205 V CB -1.844 30.021 31.823 0.069 0.000 0.656 205 V HN 1.412 nan 8.190 nan 0.000 0.451 206 A N 0.008 123.010 122.820 0.303 0.000 5.391 206 A HA -0.348 3.971 4.320 -0.001 0.000 0.315 206 A C 1.184 178.842 177.584 0.123 0.000 1.874 206 A CA 2.056 54.262 52.037 0.282 0.000 0.714 206 A CB -1.616 17.681 19.000 0.495 0.000 1.335 206 A HN 0.391 nan 8.150 nan 0.000 0.382 207 L N 0.958 122.190 121.223 0.015 0.000 2.591 207 L HA 0.093 4.432 4.340 -0.001 0.000 0.228 207 L C 0.516 177.376 176.870 -0.017 0.000 1.133 207 L CA -0.142 54.620 54.840 -0.131 0.000 0.880 207 L CB -0.628 41.132 42.059 -0.499 0.000 1.033 207 L HN 0.485 nan 8.230 nan 0.000 0.450 208 N N 1.655 120.426 118.700 0.118 0.000 2.518 208 N HA 0.133 4.872 4.740 -0.001 0.000 0.266 208 N C 0.004 175.576 175.510 0.102 0.000 1.196 208 N CA 0.210 53.369 53.050 0.182 0.000 0.947 208 N CB 0.662 39.318 38.487 0.281 0.000 1.098 208 N HN 0.110 nan 8.380 nan 0.000 0.450 209 R N 2.105 122.663 120.500 0.096 0.000 2.254 209 R HA 0.295 4.634 4.340 -0.001 0.000 0.318 209 R C 0.878 177.200 176.300 0.037 0.000 1.031 209 R CA -0.367 55.759 56.100 0.043 0.000 0.905 209 R CB 1.010 31.333 30.300 0.038 0.000 1.050 209 R HN 0.489 nan 8.270 nan 0.000 0.456 210 L N 2.451 123.672 121.223 -0.003 0.000 2.408 210 L HA 0.150 4.490 4.340 -0.001 0.000 0.215 210 L C 0.518 177.379 176.870 -0.015 0.000 1.081 210 L CA 0.173 55.009 54.840 -0.007 0.000 0.840 210 L CB 0.416 42.419 42.059 -0.092 0.000 1.002 210 L HN 0.394 nan 8.230 nan 0.000 0.468 211 V N -4.966 114.934 119.914 -0.024 0.000 3.181 211 V HA 0.930 5.049 4.120 -0.001 0.000 0.308 211 V C 0.384 176.470 176.094 -0.013 0.000 1.214 211 V CA -0.176 62.113 62.300 -0.019 0.000 1.053 211 V CB 1.043 32.849 31.823 -0.029 0.000 1.069 211 V HN 0.238 nan 8.190 nan 0.000 0.441 212 G N 0.805 109.600 108.800 -0.009 0.000 4.269 212 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.290 212 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.290 212 G C 0.033 174.934 174.900 0.001 0.000 1.570 212 G CA 0.467 45.564 45.100 -0.005 0.000 1.072 212 G HN 1.134 nan 8.290 nan 0.000 0.681 213 Q N 2.354 122.158 119.800 0.006 0.000 2.571 213 Q HA 0.434 4.773 4.340 -0.001 0.000 0.243 213 Q C -2.546 173.466 176.000 0.021 0.000 1.055 213 Q CA -1.543 54.269 55.803 0.015 0.000 0.815 213 Q CB 1.627 30.376 28.738 0.019 0.000 1.151 213 Q HN 0.393 nan 8.270 nan 0.000 0.519 214 P HA 0.018 nan 4.420 nan 0.000 0.268 214 P C 0.859 178.179 177.300 0.033 0.000 1.208 214 P CA 0.200 63.301 63.100 0.002 0.000 0.777 214 P CB 0.795 32.472 31.700 -0.039 0.000 0.875 215 T N 0.445 115.035 114.554 0.060 0.000 2.803 215 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 215 T C 0.429 175.271 174.700 0.238 0.000 1.052 215 T CA 1.750 63.947 62.100 0.161 0.000 1.136 215 T CB -0.619 68.391 68.868 0.236 0.000 0.864 215 T HN 0.607 nan 8.240 nan 0.000 0.467 216 Y N -2.043 118.306 120.300 0.080 0.000 2.638 216 Y HA 0.695 5.244 4.550 -0.002 0.000 0.335 216 Y C -0.863 175.069 175.900 0.052 0.000 1.155 216 Y CA -2.383 55.752 58.100 0.058 0.000 1.046 216 Y CB 0.747 39.232 38.460 0.042 0.000 1.303 216 Y HN -0.124 nan 8.280 nan 0.000 0.460 217 A N 1.383 124.284 122.820 0.135 0.000 2.492 217 A HA 0.477 4.796 4.320 -0.001 0.000 0.254 217 A C 1.318 178.906 177.584 0.006 0.000 1.091 217 A CA 0.656 52.718 52.037 0.042 0.000 0.768 217 A CB -1.225 17.827 19.000 0.088 0.000 1.028 217 A HN 2.332 nan 8.150 nan 0.000 0.498 218 G N 1.937 110.689 108.800 -0.080 0.000 2.141 218 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 218 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 218 G C 0.851 175.660 174.900 -0.152 0.000 0.982 218 G CA 0.409 45.476 45.100 -0.055 0.000 0.662 218 G HN 1.136 nan 8.290 nan 0.000 0.527 219 I N 0.158 120.470 120.570 -0.431 0.000 2.163 219 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 219 I C 2.604 178.732 176.117 0.018 0.000 1.085 219 I CA 2.189 63.211 61.300 -0.464 0.000 1.347 219 I CB -0.115 37.497 38.000 -0.647 0.000 1.044 219 I HN 0.166 nan 8.210 nan 0.000 0.408 220 V N 1.147 121.118 119.914 0.095 0.000 2.287 220 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 220 V C 2.176 178.319 176.094 0.081 0.000 1.053 220 V CA 2.306 64.746 62.300 0.233 0.000 1.027 220 V CB -0.877 31.086 31.823 0.233 0.000 0.646 220 V HN 0.463 nan 8.190 nan 0.000 0.447 221 D N -0.130 120.286 120.400 0.027 0.000 2.149 221 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 221 D C 1.930 178.193 176.300 -0.062 0.000 0.990 221 D CA 1.387 55.379 54.000 -0.013 0.000 0.839 221 D CB -0.318 40.481 40.800 -0.002 0.000 0.948 221 D HN 0.437 nan 8.370 nan 0.000 0.460 222 D N -0.270 120.097 120.400 -0.054 0.000 2.097 222 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 222 D C 2.103 178.258 176.300 -0.242 0.000 0.989 222 D CA 0.821 54.758 54.000 -0.104 0.000 0.827 222 D CB -0.593 40.183 40.800 -0.040 0.000 0.966 222 D HN 0.350 nan 8.370 nan 0.000 0.456 223 Y N 0.659 120.725 120.300 -0.390 0.000 2.165 223 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 223 Y C 2.620 177.777 175.900 -1.238 0.000 1.155 223 Y CA 1.119 58.703 58.100 -0.861 0.000 1.164 223 Y CB 0.001 37.860 38.460 -1.000 0.000 0.978 223 Y HN -0.160 nan 8.280 nan 0.000 0.513 224 R N 0.014 120.164 120.500 -0.583 0.000 2.073 224 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 224 R C 2.455 178.625 176.300 -0.217 0.000 1.134 224 R CA 1.395 57.295 56.100 -0.332 0.000 0.952 224 R CB -0.943 29.285 30.300 -0.122 0.000 0.850 224 R HN 0.342 nan 8.270 nan 0.000 0.433 225 A N -0.809 121.898 122.820 -0.188 0.000 1.902 225 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 225 A C 2.176 179.692 177.584 -0.113 0.000 1.181 225 A CA 2.108 54.081 52.037 -0.107 0.000 0.623 225 A CB -0.950 18.001 19.000 -0.082 0.000 0.818 225 A HN 0.367 nan 8.150 nan 0.000 0.443 226 T N -0.246 114.182 114.554 -0.210 0.000 2.746 226 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 226 T C 1.517 176.212 174.700 -0.008 0.000 1.039 226 T CA 1.600 63.622 62.100 -0.131 0.000 1.142 226 T CB -0.433 68.320 68.868 -0.191 0.000 0.866 226 T HN 0.400 nan 8.240 nan 0.000 0.444 227 F N 1.883 121.849 119.950 0.026 0.000 2.134 227 F HA 0.054 4.581 4.527 -0.001 0.000 0.299 227 F C 2.664 178.453 175.800 -0.018 0.000 1.097 227 F CA 0.244 58.243 58.000 -0.001 0.000 1.264 227 F CB -1.490 37.489 39.000 -0.036 0.000 1.001 227 F HN 0.146 nan 8.300 nan 0.000 0.479 228 A N -0.132 122.774 122.820 0.144 0.000 1.877 228 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 228 A C 2.338 179.948 177.584 0.044 0.000 1.186 228 A CA 1.869 53.951 52.037 0.074 0.000 0.620 228 A CB -0.778 18.248 19.000 0.043 0.000 0.822 228 A HN 0.347 nan 8.150 nan 0.000 0.443 229 K N -0.376 120.044 120.400 0.034 0.000 2.026 229 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 229 K C 2.183 178.792 176.600 0.015 0.000 1.048 229 K CA 1.186 57.485 56.287 0.020 0.000 0.929 229 K CB -0.339 32.175 32.500 0.023 0.000 0.713 229 K HN 0.356 nan 8.250 nan 0.000 0.439 230 A N 1.532 124.377 122.820 0.042 0.000 1.908 230 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 230 A C 1.847 179.410 177.584 -0.036 0.000 1.181 230 A CA 1.765 53.797 52.037 -0.008 0.000 0.627 230 A CB -0.364 18.605 19.000 -0.052 0.000 0.818 230 A HN 0.332 nan 8.150 nan 0.000 0.445 231 K N -0.601 119.795 120.400 -0.006 0.000 2.365 231 K HA 0.081 4.400 4.320 -0.001 0.000 0.199 231 K C 1.740 178.330 176.600 -0.017 0.000 1.045 231 K CA 0.811 57.090 56.287 -0.014 0.000 0.962 231 K CB -0.135 32.368 32.500 0.004 0.000 0.759 231 K HN 0.452 nan 8.250 nan 0.000 0.469 232 A N 0.494 123.305 122.820 -0.015 0.000 2.267 232 A HA 0.178 4.497 4.320 -0.001 0.000 0.213 232 A C 0.739 178.304 177.584 -0.032 0.000 1.192 232 A CA -0.114 51.912 52.037 -0.017 0.000 0.851 232 A CB -0.016 18.979 19.000 -0.008 0.000 0.881 232 A HN 0.092 nan 8.150 nan 0.000 0.494 233 M N 0.855 120.423 119.600 -0.053 0.000 2.242 233 M HA 0.223 4.702 4.480 -0.001 0.000 0.344 233 M C -0.368 175.896 176.300 -0.060 0.000 1.140 233 M CA 0.069 55.322 55.300 -0.078 0.000 1.160 233 M CB 0.711 33.235 32.600 -0.126 0.000 1.491 233 M HN -0.098 nan 8.290 nan 0.000 0.459 234 K N 3.850 124.217 120.400 -0.054 0.000 2.300 234 K HA 0.475 4.794 4.320 -0.001 0.000 0.264 234 K C -1.043 175.530 176.600 -0.046 0.000 1.083 234 K CA -0.131 56.132 56.287 -0.040 0.000 0.958 234 K CB 0.445 32.929 32.500 -0.025 0.000 1.318 234 K HN 0.510 nan 8.250 nan 0.000 0.448 235 I N 2.426 122.965 120.570 -0.051 0.000 2.466 235 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 235 I C 0.946 177.033 176.117 -0.051 0.000 1.026 235 I CA -0.414 60.850 61.300 -0.059 0.000 1.078 235 I CB 1.886 39.839 38.000 -0.077 0.000 1.249 235 I HN 0.416 nan 8.210 nan 0.000 0.429 236 D N 3.948 124.319 120.400 -0.049 0.000 2.162 236 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 236 D C 0.337 176.611 176.300 -0.043 0.000 0.964 236 D CA 1.463 55.440 54.000 -0.038 0.000 0.847 236 D CB 0.986 41.768 40.800 -0.029 0.000 0.988 236 D HN 0.166 nan 8.370 nan 0.000 0.480 237 V N 2.396 122.264 119.914 -0.077 0.000 2.380 237 V HA 0.186 4.305 4.120 -0.001 0.000 0.286 237 V C -0.513 175.475 176.094 -0.177 0.000 1.015 237 V CA -0.805 61.436 62.300 -0.099 0.000 0.834 237 V CB 2.096 33.844 31.823 -0.124 0.000 1.009 237 V HN -0.018 nan 8.190 nan 0.000 0.428 238 L N 7.073 128.209 121.223 -0.145 0.000 2.281 238 L HA 0.629 4.968 4.340 -0.001 0.000 0.285 238 L C -0.554 176.077 176.870 -0.399 0.000 1.074 238 L CA 0.645 55.373 54.840 -0.187 0.000 0.817 238 L CB 0.557 42.560 42.059 -0.095 0.000 1.168 238 L HN 0.517 nan 8.230 nan 0.000 0.434 239 L N 4.312 125.219 121.223 -0.526 0.000 2.256 239 L HA 1.012 5.351 4.340 -0.001 0.000 0.261 239 L C 0.315 177.070 176.870 -0.192 0.000 1.022 239 L CA -0.631 53.717 54.840 -0.820 0.000 0.828 239 L CB 1.999 43.456 42.059 -1.002 0.000 1.374 239 L HN 0.737 nan 8.230 nan 0.000 0.436 240 G N -0.837 108.034 108.800 0.118 0.000 2.550 240 G HA2 0.436 4.396 3.960 -0.001 0.000 0.293 240 G HA3 0.436 4.396 3.960 -0.001 0.000 0.293 240 G C -2.822 172.321 174.900 0.405 0.000 1.402 240 G CA -0.421 44.883 45.100 0.340 0.000 0.784 240 G HN 0.297 nan 8.290 nan 0.000 0.482 241 P HA 0.161 nan 4.420 nan 0.000 0.249 241 P C -0.190 176.951 177.300 -0.265 0.000 1.229 241 P CA 0.637 63.679 63.100 -0.097 0.000 0.788 241 P CB 0.169 31.545 31.700 -0.540 0.000 1.072 242 H N -0.639 118.540 119.070 0.181 0.000 2.717 242 H HA 0.214 4.769 4.556 -0.002 0.000 0.366 242 H C -1.873 173.521 175.328 0.110 0.000 1.132 242 H CA -1.820 54.278 56.048 0.083 0.000 1.180 242 H CB 2.290 32.078 29.762 0.044 0.000 1.678 242 H HN -0.193 nan 8.280 nan 0.000 0.537 243 P HA -0.084 nan 4.420 nan 0.000 0.223 243 P C 1.166 178.261 177.300 -0.343 0.000 1.151 243 P CA 1.337 64.287 63.100 -0.251 0.000 0.787 243 P CB 0.142 31.697 31.700 -0.242 0.000 0.788 244 E N 0.254 120.415 120.200 -0.064 0.000 2.418 244 E HA -0.015 4.334 4.350 -0.001 0.000 0.197 244 E C 2.029 178.616 176.600 -0.021 0.000 1.026 244 E CA 0.661 57.043 56.400 -0.030 0.000 0.862 244 E CB -1.550 28.198 29.700 0.081 0.000 0.799 244 E HN 0.070 nan 8.360 nan 0.000 0.518 245 V N -0.139 119.790 119.914 0.024 0.000 2.469 245 V HA -0.216 3.904 4.120 -0.001 0.000 0.251 245 V C 1.960 177.907 176.094 -0.244 0.000 1.064 245 V CA 2.035 64.253 62.300 -0.137 0.000 1.066 245 V CB -0.713 31.216 31.823 0.177 0.000 0.667 245 V HN 0.964 nan 8.190 nan 0.000 0.461 246 Y N -2.231 117.989 120.300 -0.134 0.000 2.779 246 Y HA 0.634 5.183 4.550 -0.001 0.000 0.251 246 Y C 1.054 176.938 175.900 -0.026 0.000 1.145 246 Y CA -0.274 57.774 58.100 -0.087 0.000 1.201 246 Y CB -0.275 38.188 38.460 0.004 0.000 1.281 246 Y HN 0.041 nan 8.280 nan 0.000 0.563 247 G N 2.912 111.568 108.800 -0.239 0.000 2.371 247 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.299 247 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.299 247 G C 0.942 175.695 174.900 -0.244 0.000 1.014 247 G CA 0.730 45.711 45.100 -0.198 0.000 1.097 247 G HN 0.524 nan 8.290 nan 0.000 0.512 248 M N -0.566 118.764 119.600 -0.449 0.000 2.080 248 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 248 M C 2.389 178.610 176.300 -0.133 0.000 1.068 248 M CA 2.785 57.935 55.300 -0.250 0.000 1.109 248 M CB -0.459 31.835 32.600 -0.510 0.000 1.342 248 M HN 0.511 nan 8.290 nan 0.000 0.405 249 Q N 0.154 119.837 119.800 -0.194 0.000 2.124 249 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 249 Q C 2.142 178.120 176.000 -0.038 0.000 0.977 249 Q CA 2.198 57.966 55.803 -0.058 0.000 0.850 249 Q CB -0.626 28.109 28.738 -0.005 0.000 0.901 249 Q HN 0.695 nan 8.270 nan 0.000 0.429 250 A N 0.874 123.642 122.820 -0.088 0.000 1.897 250 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 250 A C 1.849 179.342 177.584 -0.152 0.000 1.181 250 A CA 1.363 53.344 52.037 -0.094 0.000 0.620 250 A CB -0.247 18.699 19.000 -0.089 0.000 0.821 250 A HN 0.202 nan 8.150 nan 0.000 0.443 251 K N -0.740 119.506 120.400 -0.257 0.000 2.057 251 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 251 K C 2.321 178.704 176.600 -0.362 0.000 1.049 251 K CA 1.560 57.556 56.287 -0.485 0.000 0.931 251 K CB -0.147 31.697 32.500 -1.094 0.000 0.714 251 K HN 0.316 nan 8.250 nan 0.000 0.440 252 R N 1.432 121.824 120.500 -0.180 0.000 2.081 252 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 252 R C 1.917 178.142 176.300 -0.125 0.000 1.131 252 R CA 1.844 57.865 56.100 -0.132 0.000 0.960 252 R CB -0.795 29.354 30.300 -0.251 0.000 0.856 252 R HN 0.200 nan 8.270 nan 0.000 0.436 253 A N -0.017 122.746 122.820 -0.095 0.000 1.972 253 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 253 A C 2.028 179.570 177.584 -0.070 0.000 1.169 253 A CA 1.783 53.776 52.037 -0.074 0.000 0.635 253 A CB -0.518 18.450 19.000 -0.054 0.000 0.810 253 A HN 0.411 nan 8.150 nan 0.000 0.446 254 E N -1.363 118.784 120.200 -0.089 0.000 2.427 254 E HA 0.110 4.459 4.350 -0.001 0.000 0.196 254 E C 0.832 177.402 176.600 -0.050 0.000 1.028 254 E CA 0.235 56.592 56.400 -0.073 0.000 0.864 254 E CB -0.441 29.202 29.700 -0.096 0.000 0.813 254 E HN 0.750 nan 8.360 nan 0.000 0.514 255 M N 2.138 121.714 119.600 -0.040 0.000 2.246 255 M HA 0.093 4.572 4.480 -0.001 0.000 0.350 255 M C -0.403 175.903 176.300 0.010 0.000 1.406 255 M CA 0.706 56.012 55.300 0.010 0.000 1.089 255 M CB 0.054 32.698 32.600 0.074 0.000 1.782 255 M HN -0.015 nan 8.290 nan 0.000 0.457 256 K N 1.781 122.193 120.400 0.020 0.000 2.527 256 K HA 0.534 4.853 4.320 -0.001 0.000 0.260 256 K C -1.069 175.547 176.600 0.026 0.000 0.937 256 K CA -0.806 55.490 56.287 0.016 0.000 0.826 256 K CB 0.828 33.330 32.500 0.004 0.000 1.359 256 K HN 0.574 nan 8.250 nan 0.000 0.434 257 D N 0.563 120.978 120.400 0.026 0.000 2.493 257 D HA 0.359 4.999 4.640 -0.001 0.000 0.240 257 D C 1.232 177.545 176.300 0.021 0.000 1.142 257 D CA 0.593 54.609 54.000 0.028 0.000 0.872 257 D CB -0.115 40.701 40.800 0.026 0.000 1.173 257 D HN 1.016 nan 8.370 nan 0.000 0.467 258 G N -0.043 108.770 108.800 0.023 0.000 2.159 258 G HA2 0.231 4.190 3.960 -0.001 0.000 0.256 258 G HA3 0.231 4.190 3.960 -0.001 0.000 0.256 258 G C 0.543 175.452 174.900 0.015 0.000 0.977 258 G CA 0.874 45.984 45.100 0.018 0.000 0.652 258 G HN 1.982 nan 8.290 nan 0.000 0.531 259 A N -0.217 122.613 122.820 0.016 0.000 2.322 259 A HA 0.919 5.238 4.320 -0.001 0.000 0.327 259 A C -2.083 175.511 177.584 0.018 0.000 1.134 259 A CA -1.291 50.753 52.037 0.012 0.000 0.831 259 A CB 0.917 19.921 19.000 0.007 0.000 1.288 259 A HN 0.141 nan 8.150 nan 0.000 0.472 260 P HA 0.100 nan 4.420 nan 0.000 0.269 260 P C -0.547 176.771 177.300 0.031 0.000 1.209 260 P CA -0.413 62.698 63.100 0.019 0.000 0.776 260 P CB 0.349 32.054 31.700 0.009 0.000 0.876 261 N N 3.476 122.208 118.700 0.053 0.000 2.438 261 N HA 0.007 4.746 4.740 -0.001 0.000 0.267 261 N C -1.448 174.106 175.510 0.074 0.000 1.222 261 N CA -1.393 51.717 53.050 0.101 0.000 0.930 261 N CB 0.440 39.006 38.487 0.132 0.000 1.083 261 N HN 0.191 nan 8.380 nan 0.000 0.476 262 P HA -0.071 nan 4.420 nan 0.000 0.225 262 P C 0.835 178.023 177.300 -0.186 0.000 1.148 262 P CA 0.952 63.975 63.100 -0.129 0.000 0.779 262 P CB -0.051 31.499 31.700 -0.249 0.000 0.780 263 F N -0.453 119.525 119.950 0.046 0.000 2.604 263 F HA 0.076 4.601 4.527 -0.002 0.000 0.298 263 F C 1.476 177.274 175.800 -0.004 0.000 1.131 263 F CA 0.307 58.335 58.000 0.046 0.000 1.457 263 F CB -0.622 38.416 39.000 0.063 0.000 1.095 263 F HN -0.202 nan 8.300 nan 0.000 0.574 264 I N 1.529 122.164 120.570 0.108 0.000 2.308 264 I HA 0.108 4.277 4.170 -0.001 0.000 0.293 264 I C 0.153 176.279 176.117 0.016 0.000 1.078 264 I CA 0.152 61.481 61.300 0.047 0.000 1.292 264 I CB 0.376 38.398 38.000 0.036 0.000 1.423 264 I HN -0.065 nan 8.210 nan 0.000 0.493 265 K N 8.685 129.089 120.400 0.008 0.000 2.803 265 K HA 0.338 4.657 4.320 -0.001 0.000 0.229 265 K C -2.324 174.271 176.600 -0.009 0.000 1.084 265 K CA -1.242 55.043 56.287 -0.004 0.000 1.063 265 K CB 1.557 34.053 32.500 -0.006 0.000 1.254 265 K HN 0.115 nan 8.250 nan 0.000 0.551 266 P HA -0.066 nan 4.420 nan 0.000 0.222 266 P C 0.913 178.202 177.300 -0.019 0.000 1.147 266 P CA 0.923 64.012 63.100 -0.018 0.000 0.790 266 P CB 0.355 32.046 31.700 -0.015 0.000 0.780 267 G N -0.682 108.110 108.800 -0.013 0.000 2.985 267 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.209 267 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.209 267 G C 1.345 176.241 174.900 -0.006 0.000 1.165 267 G CA -0.069 45.025 45.100 -0.011 0.000 0.776 267 G HN 0.264 nan 8.290 nan 0.000 0.541 268 E N -0.221 119.975 120.200 -0.006 0.000 2.072 268 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 268 E C 2.254 178.863 176.600 0.015 0.000 0.982 268 E CA 0.449 56.854 56.400 0.008 0.000 0.803 268 E CB -0.033 29.671 29.700 0.005 0.000 0.755 268 E HN 0.313 nan 8.360 nan 0.000 0.453 269 L N 0.425 121.634 121.223 -0.024 0.000 2.083 269 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 269 L C 2.139 178.986 176.870 -0.038 0.000 1.083 269 L CA 1.269 56.077 54.840 -0.053 0.000 0.752 269 L CB -0.313 41.677 42.059 -0.116 0.000 0.899 269 L HN 0.023 nan 8.230 nan 0.000 0.433 270 V N -0.799 119.098 119.914 -0.029 0.000 2.343 270 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 270 V C 2.457 178.541 176.094 -0.016 0.000 1.051 270 V CA 2.224 64.508 62.300 -0.027 0.000 1.036 270 V CB -0.945 30.865 31.823 -0.021 0.000 0.654 270 V HN 0.540 nan 8.190 nan 0.000 0.451 271 T N -0.994 113.566 114.554 0.009 0.000 2.746 271 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 271 T C 1.783 176.510 174.700 0.044 0.000 1.039 271 T CA 2.024 64.136 62.100 0.020 0.000 1.142 271 T CB -0.354 68.537 68.868 0.038 0.000 0.866 271 T HN 0.542 nan 8.240 nan 0.000 0.444 272 Y N 1.999 122.261 120.300 -0.063 0.000 2.200 272 Y HA 0.068 4.617 4.550 -0.001 0.000 0.290 272 Y C 2.519 178.363 175.900 -0.094 0.000 1.137 272 Y CA 0.689 58.754 58.100 -0.059 0.000 1.163 272 Y CB -0.789 37.636 38.460 -0.059 0.000 0.988 272 Y HN 0.172 nan 8.280 nan 0.000 0.518 273 A N -0.994 121.724 122.820 -0.171 0.000 1.972 273 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 273 A C 2.211 179.609 177.584 -0.310 0.000 1.169 273 A CA 2.108 53.992 52.037 -0.254 0.000 0.635 273 A CB -1.224 17.712 19.000 -0.107 0.000 0.810 273 A HN 0.496 nan 8.150 nan 0.000 0.446 274 T N 0.207 114.642 114.554 -0.198 0.000 2.746 274 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 274 T C 2.240 176.807 174.700 -0.223 0.000 1.039 274 T CA 1.742 63.732 62.100 -0.182 0.000 1.142 274 T CB -0.326 68.486 68.868 -0.094 0.000 0.866 274 T HN 0.519 nan 8.240 nan 0.000 0.444 275 S N 1.459 117.036 115.700 -0.205 0.000 2.382 275 S HA 0.035 4.504 4.470 -0.001 0.000 0.228 275 S C 2.043 176.475 174.600 -0.279 0.000 1.027 275 S CA 0.814 58.901 58.200 -0.188 0.000 0.991 275 S CB -0.476 62.657 63.200 -0.112 0.000 0.823 275 S HN 0.344 nan 8.310 nan 0.000 0.469 276 L N 0.908 121.856 121.223 -0.458 0.000 2.046 276 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 276 L C 2.765 179.238 176.870 -0.661 0.000 1.077 276 L CA 1.217 55.773 54.840 -0.473 0.000 0.747 276 L CB -0.562 41.231 42.059 -0.443 0.000 0.896 276 L HN 0.337 nan 8.230 nan 0.000 0.432 277 S N -0.274 114.830 115.700 -0.993 0.000 2.368 277 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 277 S C 1.816 176.267 174.600 -0.248 0.000 1.030 277 S CA 1.470 59.136 58.200 -0.890 0.000 0.999 277 S CB -0.070 62.730 63.200 -0.666 0.000 0.844 277 S HN 0.423 nan 8.310 nan 0.000 0.459 278 E N 0.274 120.358 120.200 -0.195 0.000 2.077 278 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 278 E C 1.790 178.360 176.600 -0.050 0.000 0.989 278 E CA 1.428 57.778 56.400 -0.083 0.000 0.800 278 E CB -0.215 29.437 29.700 -0.080 0.000 0.746 278 E HN 0.592 nan 8.360 nan 0.000 0.452 279 D N -0.166 120.195 120.400 -0.065 0.000 2.144 279 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 279 D C 1.616 177.917 176.300 0.002 0.000 0.984 279 D CA 0.733 54.719 54.000 -0.023 0.000 0.834 279 D CB -0.098 40.698 40.800 -0.006 0.000 0.955 279 D HN 0.096 nan 8.370 nan 0.000 0.465 280 F N 1.131 121.017 119.950 -0.107 0.000 2.095 280 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 280 F C 1.838 177.612 175.800 -0.043 0.000 1.104 280 F CA 1.757 59.721 58.000 -0.059 0.000 1.232 280 F CB -0.281 38.763 39.000 0.073 0.000 0.987 280 F HN -0.095 nan 8.300 nan 0.000 0.475 281 D N 0.430 120.886 120.400 0.094 0.000 2.123 281 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 281 D C 2.182 178.419 176.300 -0.106 0.000 0.992 281 D CA 1.578 55.581 54.000 0.004 0.000 0.833 281 D CB -0.488 40.348 40.800 0.060 0.000 0.954 281 D HN 0.353 nan 8.370 nan 0.000 0.455 282 K N 0.195 120.545 120.400 -0.084 0.000 2.026 282 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 282 K C 1.989 178.513 176.600 -0.126 0.000 1.048 282 K CA 1.029 57.267 56.287 -0.082 0.000 0.929 282 K CB 0.201 32.669 32.500 -0.053 0.000 0.713 282 K HN -0.060 nan 8.250 nan 0.000 0.439 283 Q N 0.586 120.278 119.800 -0.181 0.000 2.119 283 Q HA -0.134 4.205 4.340 -0.001 0.000 0.201 283 Q C 2.097 177.931 176.000 -0.276 0.000 0.972 283 Q CA 0.849 56.529 55.803 -0.206 0.000 0.847 283 Q CB -0.332 28.273 28.738 -0.222 0.000 0.903 283 Q HN 0.288 nan 8.270 nan 0.000 0.433 284 L N 0.651 121.621 121.223 -0.421 0.000 2.056 284 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 284 L C 2.090 178.844 176.870 -0.193 0.000 1.078 284 L CA 1.999 56.609 54.840 -0.383 0.000 0.749 284 L CB -0.866 40.894 42.059 -0.499 0.000 0.901 284 L HN 0.116 nan 8.230 nan 0.000 0.433 285 A N -0.447 122.284 122.820 -0.148 0.000 1.902 285 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 285 A C 2.463 180.001 177.584 -0.077 0.000 1.181 285 A CA 2.081 54.065 52.037 -0.087 0.000 0.623 285 A CB -0.645 18.316 19.000 -0.066 0.000 0.818 285 A HN 0.534 nan 8.150 nan 0.000 0.443 286 K N -0.478 119.870 120.400 -0.086 0.000 2.025 286 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 286 K C 2.200 178.761 176.600 -0.065 0.000 1.049 286 K CA 1.578 57.825 56.287 -0.067 0.000 0.933 286 K CB -0.246 32.216 32.500 -0.064 0.000 0.714 286 K HN 0.615 nan 8.250 nan 0.000 0.438 287 Q N -0.265 119.484 119.800 -0.085 0.000 2.170 287 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 287 Q C 1.974 177.940 176.000 -0.058 0.000 0.976 287 Q CA 1.886 57.646 55.803 -0.072 0.000 0.858 287 Q CB -0.026 28.660 28.738 -0.087 0.000 0.907 287 Q HN 0.372 nan 8.270 nan 0.000 0.433 288 T N 0.870 115.386 114.554 -0.063 0.000 2.777 288 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 288 T C 1.934 176.614 174.700 -0.034 0.000 1.040 288 T CA 1.214 63.287 62.100 -0.046 0.000 1.141 288 T CB -0.249 68.592 68.868 -0.046 0.000 0.868 288 T HN 0.398 nan 8.240 nan 0.000 0.444 289 A N 1.427 124.225 122.820 -0.036 0.000 1.933 289 A HA 0.185 4.505 4.320 -0.001 0.000 0.218 289 A C 2.535 180.105 177.584 -0.024 0.000 1.175 289 A CA 1.669 53.690 52.037 -0.027 0.000 0.628 289 A CB -0.938 18.046 19.000 -0.028 0.000 0.814 289 A HN 0.501 nan 8.150 nan 0.000 0.444 290 A N -0.587 122.216 122.820 -0.028 0.000 2.172 290 A HA 0.153 4.472 4.320 -0.001 0.000 0.216 290 A C 1.949 179.521 177.584 -0.020 0.000 1.154 290 A CA 0.919 52.942 52.037 -0.024 0.000 0.701 290 A CB -0.519 18.465 19.000 -0.027 0.000 0.789 290 A HN 0.486 nan 8.150 nan 0.000 0.465 291 L N -0.279 120.931 121.223 -0.020 0.000 2.201 291 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 291 L C 0.459 177.321 176.870 -0.013 0.000 1.105 291 L CA 0.471 55.301 54.840 -0.016 0.000 0.775 291 L CB -0.357 41.693 42.059 -0.016 0.000 0.913 291 L HN 0.423 nan 8.230 nan 0.000 0.440 292 E N 1.837 122.029 120.200 -0.013 0.000 2.159 292 E HA 0.124 4.473 4.350 -0.001 0.000 0.272 292 E C 0.378 176.972 176.600 -0.010 0.000 1.138 292 E CA -0.274 56.119 56.400 -0.011 0.000 0.915 292 E CB 0.278 29.971 29.700 -0.011 0.000 1.028 292 E HN 0.155 nan 8.360 nan 0.000 0.423 293 K N 2.330 122.725 120.400 -0.008 0.000 2.440 293 K HA 0.146 4.465 4.320 -0.001 0.000 0.275 293 K C 0.178 176.773 176.600 -0.007 0.000 1.082 293 K CA 0.709 56.992 56.287 -0.008 0.000 1.135 293 K CB -0.450 32.046 32.500 -0.006 0.000 0.864 293 K HN 0.527 nan 8.250 nan 0.000 0.479 294 K N 0.000 120.395 120.400 -0.008 0.000 2.780 294 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 294 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 294 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543