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 3ewm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIASIGELL IDLISVEEGD LKDVRLFEKH PGGAPANVAV GVSRLGVKSS DATA SEQUENCE LISKVGNDPF GEYLIEELSK ENVDTRGIVK DEKKHTGIVF VQLKGASPSF DATA SEQUENCE LLYDDVAYFN XTLNDINWDI VEEAKIVNFG SVILARNPSR ETVXKVIKKI DATA SEQUENCE KGSSLIAFDV NLRLDLWRGQ EEEXIKVLEE SIKLADIVKA SEEEVLYLEN DATA SEQUENCE QGVEVKGSXL TAITLGPKGC RLIKNETVVD VPSYNVNPLD TTGAGDAFXA DATA SEQUENCE ALLVGILKLK GLDLLKLGKF ANLVAALSTQ KRGAWSTPRK DELLKYKEAR DATA SEQUENCE EVLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 L N 3.942 125.156 121.223 -0.014 0.000 2.365 3 L HA 0.765 5.413 4.340 0.513 0.000 0.273 3 L C -1.503 175.358 176.870 -0.015 0.000 1.000 3 L CA -0.477 54.353 54.840 -0.017 0.000 0.819 3 L CB 1.189 43.240 42.059 -0.014 0.000 1.284 3 L HN 0.718 nan 8.230 nan 0.000 0.418 4 I N 4.859 125.416 120.570 -0.022 0.000 2.339 4 I HA 0.637 5.115 4.170 0.513 0.000 0.290 4 I C -0.069 176.034 176.117 -0.022 0.000 0.994 4 I CA -0.562 60.727 61.300 -0.018 0.000 1.191 4 I CB 1.709 39.694 38.000 -0.024 0.000 1.343 4 I HN 0.804 nan 8.210 nan 0.000 0.458 5 A N 4.908 127.722 122.820 -0.010 0.000 2.304 5 A HA 0.759 5.386 4.320 0.513 0.000 0.323 5 A C -0.315 177.268 177.584 -0.001 0.000 1.195 5 A CA -0.375 51.653 52.037 -0.016 0.000 0.826 5 A CB 0.871 19.861 19.000 -0.017 0.000 1.184 5 A HN 0.629 nan 8.150 nan 0.000 0.496 6 S N 1.267 116.959 115.700 -0.014 0.000 2.509 6 S HA 0.693 5.470 4.470 0.513 0.000 0.297 6 S C -0.543 174.061 174.600 0.007 0.000 1.118 6 S CA -0.388 57.817 58.200 0.008 0.000 1.074 6 S CB 1.240 64.427 63.200 -0.021 0.000 1.038 6 S HN 0.719 nan 8.310 nan 0.000 0.498 7 I N 1.788 122.389 120.570 0.053 0.000 2.569 7 I HA 0.736 5.213 4.170 0.513 0.000 0.290 7 I C 0.048 176.214 176.117 0.083 0.000 1.088 7 I CA 0.251 61.574 61.300 0.038 0.000 1.047 7 I CB 1.081 39.085 38.000 0.006 0.000 1.237 7 I HN 0.860 nan 8.210 nan 0.000 0.421 8 G N 6.433 115.251 108.800 0.029 0.000 2.347 8 G HA2 0.016 4.283 3.960 0.513 0.000 0.224 8 G HA3 0.016 4.283 3.960 0.513 0.000 0.224 8 G C -1.334 173.495 174.900 -0.118 0.000 1.318 8 G CA -0.432 44.678 45.100 0.017 0.000 1.016 8 G HN 0.724 nan 8.290 nan 0.000 0.469 9 E N 0.531 120.546 120.200 -0.308 0.000 2.376 9 E HA 0.421 5.078 4.350 0.513 0.000 0.266 9 E C -1.074 175.219 176.600 -0.511 0.000 1.009 9 E CA -0.123 55.796 56.400 -0.801 0.000 0.902 9 E CB 2.033 30.971 29.700 -1.269 0.000 0.972 9 E HN 1.038 nan 8.360 nan 0.000 0.439 10 L N 4.520 125.475 121.223 -0.446 0.000 2.406 10 L HA 0.455 5.103 4.340 0.513 0.000 0.272 10 L C -1.717 175.090 176.870 -0.105 0.000 0.980 10 L CA -0.726 54.009 54.840 -0.175 0.000 0.831 10 L CB 1.322 43.356 42.059 -0.041 0.000 1.253 10 L HN 0.649 nan 8.230 nan 0.000 0.406 11 L N 3.159 124.332 121.223 -0.085 0.000 2.600 11 L HA 0.685 5.332 4.340 0.513 0.000 0.257 11 L C -1.149 175.697 176.870 -0.040 0.000 1.048 11 L CA -0.868 53.966 54.840 -0.009 0.000 0.869 11 L CB 1.150 43.196 42.059 -0.022 0.000 1.482 11 L HN 0.242 nan 8.230 nan 0.000 0.408 12 I N 1.601 122.125 120.570 -0.077 0.000 2.396 12 I HA 0.240 4.718 4.170 0.513 0.000 0.289 12 I C -0.536 175.444 176.117 -0.228 0.000 1.056 12 I CA 0.217 61.389 61.300 -0.215 0.000 1.365 12 I CB 0.452 38.168 38.000 -0.473 0.000 1.407 12 I HN 0.606 nan 8.210 nan 0.000 0.509 13 D N 7.255 127.545 120.400 -0.183 0.000 2.295 13 D HA 0.338 5.285 4.640 0.513 0.000 0.248 13 D C -0.136 176.054 176.300 -0.182 0.000 1.154 13 D CA -0.139 53.769 54.000 -0.153 0.000 0.857 13 D CB 1.508 42.261 40.800 -0.078 0.000 1.117 13 D HN 0.283 nan 8.370 nan 0.000 0.468 14 L N 4.089 125.153 121.223 -0.264 0.000 2.272 14 L HA 0.372 5.020 4.340 0.513 0.000 0.284 14 L C 0.115 177.089 176.870 0.174 0.000 1.045 14 L CA -0.330 54.398 54.840 -0.187 0.000 0.842 14 L CB 0.648 42.340 42.059 -0.612 0.000 1.224 14 L HN 0.191 nan 8.230 nan 0.000 0.430 15 I N 2.084 122.808 120.570 0.256 0.000 2.312 15 I HA 0.189 4.667 4.170 0.513 0.000 0.290 15 I C 0.464 176.751 176.117 0.282 0.000 1.008 15 I CA -0.408 61.056 61.300 0.274 0.000 1.226 15 I CB 1.396 39.505 38.000 0.181 0.000 1.371 15 I HN 0.524 nan 8.210 nan 0.000 0.468 16 S N 4.410 120.270 115.700 0.267 0.000 2.626 16 S HA -0.020 4.758 4.470 0.513 0.000 0.303 16 S C 1.138 175.700 174.600 -0.063 0.000 1.256 16 S CA -0.335 57.820 58.200 -0.075 0.000 1.069 16 S CB 1.077 64.263 63.200 -0.024 0.000 0.807 16 S HN 0.487 nan 8.310 nan 0.000 0.500 17 V N 2.476 122.302 119.914 -0.146 0.000 3.354 17 V HA 0.030 4.458 4.120 0.513 0.000 0.258 17 V C 1.059 177.109 176.094 -0.074 0.000 1.159 17 V CA 1.002 63.256 62.300 -0.076 0.000 1.125 17 V CB -0.474 31.304 31.823 -0.075 0.000 0.774 17 V HN 0.914 nan 8.190 nan 0.000 0.464 18 E N -0.658 119.479 120.200 -0.106 0.000 2.339 18 E HA 0.467 5.125 4.350 0.513 0.000 0.262 18 E C -0.886 175.679 176.600 -0.058 0.000 0.934 18 E CA -0.904 55.451 56.400 -0.075 0.000 0.802 18 E CB 1.472 31.122 29.700 -0.083 0.000 1.275 18 E HN 0.202 nan 8.360 nan 0.000 0.427 19 E N -0.134 120.044 120.200 -0.036 0.000 2.392 19 E HA 0.458 5.115 4.350 0.513 0.000 0.259 19 E C 0.128 176.715 176.600 -0.022 0.000 1.108 19 E CA 0.455 56.843 56.400 -0.020 0.000 0.916 19 E CB 0.981 30.674 29.700 -0.012 0.000 0.989 19 E HN 0.786 nan 8.360 nan 0.000 0.432 20 G N 1.649 110.445 108.800 -0.005 0.000 2.357 20 G HA2 -0.108 4.160 3.960 0.513 0.000 0.643 20 G HA3 -0.108 4.160 3.960 0.513 0.000 0.643 20 G C -1.302 173.608 174.900 0.017 0.000 1.358 20 G CA -1.024 44.075 45.100 -0.001 0.000 0.986 20 G HN 0.442 nan 8.290 nan 0.000 0.620 21 D N 0.172 120.583 120.400 0.019 0.000 2.472 21 D HA 0.164 5.111 4.640 0.513 0.000 0.237 21 D C 2.028 178.361 176.300 0.054 0.000 1.141 21 D CA -0.186 53.833 54.000 0.032 0.000 0.875 21 D CB 1.028 41.839 40.800 0.019 0.000 1.192 21 D HN 0.384 nan 8.370 nan 0.000 0.450 22 L N 1.859 123.137 121.223 0.091 0.000 2.089 22 L HA -0.270 4.378 4.340 0.513 0.000 0.213 22 L C 2.427 179.370 176.870 0.121 0.000 1.079 22 L CA 1.415 56.352 54.840 0.161 0.000 0.758 22 L CB -0.348 41.812 42.059 0.167 0.000 0.891 22 L HN 0.495 nan 8.230 nan 0.000 0.433 23 K N -0.023 120.411 120.400 0.057 0.000 2.089 23 K HA -0.238 4.389 4.320 0.513 0.000 0.210 23 K C 1.281 177.902 176.600 0.036 0.000 1.048 23 K CA 2.086 58.392 56.287 0.031 0.000 0.926 23 K CB 0.032 32.539 32.500 0.012 0.000 0.714 23 K HN 0.392 nan 8.250 nan 0.000 0.448 24 D N -0.145 120.272 120.400 0.029 0.000 2.392 24 D HA 0.022 4.970 4.640 0.513 0.000 0.206 24 D C 0.029 176.320 176.300 -0.014 0.000 1.046 24 D CA 0.036 54.041 54.000 0.008 0.000 0.865 24 D CB 0.413 41.212 40.800 -0.002 0.000 0.969 24 D HN -0.047 nan 8.370 nan 0.000 0.509 25 V N 1.970 121.871 119.914 -0.020 0.000 2.617 25 V HA -0.049 4.379 4.120 0.513 0.000 0.304 25 V C 1.582 177.559 176.094 -0.196 0.000 1.040 25 V CA 0.626 62.835 62.300 -0.152 0.000 1.149 25 V CB 1.002 32.672 31.823 -0.256 0.000 0.914 25 V HN 0.003 nan 8.190 nan 0.000 0.487 26 R N 3.367 123.731 120.500 -0.225 0.000 2.175 26 R HA 0.269 4.917 4.340 0.513 0.000 0.202 26 R C -0.488 175.699 176.300 -0.188 0.000 1.018 26 R CA 0.210 56.231 56.100 -0.132 0.000 1.029 26 R CB 0.243 30.494 30.300 -0.083 0.000 0.959 26 R HN 0.350 nan 8.270 nan 0.000 0.480 27 L N 0.596 121.582 121.223 -0.395 0.000 2.385 27 L HA 0.443 5.090 4.340 0.513 0.000 0.273 27 L C -1.197 175.350 176.870 -0.539 0.000 0.990 27 L CA -0.594 54.073 54.840 -0.288 0.000 0.821 27 L CB 1.682 43.650 42.059 -0.152 0.000 1.279 27 L HN -0.061 nan 8.230 nan 0.000 0.412 28 F N 1.238 121.214 119.950 0.043 0.000 2.507 28 F HA 0.390 5.213 4.527 0.493 0.000 0.328 28 F C 0.697 176.480 175.800 -0.027 0.000 1.136 28 F CA -0.653 57.373 58.000 0.043 0.000 0.930 28 F CB 1.861 40.925 39.000 0.107 0.000 1.166 28 F HN 0.379 nan 8.300 nan 0.000 0.436 29 E N 2.933 123.203 120.200 0.116 0.000 2.289 29 E HA 0.118 4.776 4.350 0.513 0.000 0.278 29 E C -0.443 176.050 176.600 -0.178 0.000 1.032 29 E CA -0.547 55.825 56.400 -0.047 0.000 0.854 29 E CB 1.163 30.882 29.700 0.032 0.000 1.046 29 E HN 0.480 nan 8.360 nan 0.000 0.409 30 K N 4.429 124.585 120.400 -0.407 0.000 2.227 30 K HA 0.165 4.793 4.320 0.513 0.000 0.280 30 K C -0.972 175.213 176.600 -0.691 0.000 1.041 30 K CA -0.294 55.687 56.287 -0.510 0.000 0.905 30 K CB 0.552 32.686 32.500 -0.610 0.000 1.068 30 K HN 0.493 nan 8.250 nan 0.000 0.470 31 H N 2.700 121.639 119.070 -0.219 0.000 2.980 31 H HA 0.336 4.851 4.556 -0.069 0.000 0.367 31 H C -2.603 172.624 175.328 -0.169 0.000 1.206 31 H CA -2.112 53.835 56.048 -0.168 0.000 1.126 31 H CB 1.849 31.469 29.762 -0.237 0.000 1.838 31 H HN 0.534 nan 8.280 nan 0.000 0.552 32 P HA 0.300 nan 4.420 nan 0.000 0.280 32 P C -0.033 177.081 177.300 -0.309 0.000 1.244 32 P CA -0.060 62.869 63.100 -0.284 0.000 0.784 32 P CB 1.082 32.409 31.700 -0.621 0.000 0.913 33 G N 0.126 108.866 108.800 -0.100 0.000 2.827 33 G HA2 0.710 4.978 3.960 0.513 0.000 0.296 33 G HA3 0.710 4.978 3.960 0.513 0.000 0.296 33 G C -0.828 174.058 174.900 -0.023 0.000 1.362 33 G CA -0.761 44.306 45.100 -0.055 0.000 0.809 33 G HN 0.729 nan 8.290 nan 0.000 0.522 34 G N -1.874 106.885 108.800 -0.068 0.000 3.367 34 G HA2 0.424 4.692 3.960 0.513 0.000 0.686 34 G HA3 0.424 4.692 3.960 0.513 0.000 0.686 34 G C 0.816 175.675 174.900 -0.069 0.000 1.146 34 G CA 0.602 45.616 45.100 -0.144 0.000 0.913 34 G HN 1.947 nan 8.290 nan 0.000 0.554 35 A N 3.724 126.485 122.820 -0.098 0.000 1.903 35 A HA -0.006 4.622 4.320 0.513 0.000 0.219 35 A C 0.725 178.274 177.584 -0.058 0.000 1.191 35 A CA 2.892 54.888 52.037 -0.068 0.000 0.638 35 A CB -1.052 17.889 19.000 -0.099 0.000 0.823 35 A HN 0.606 nan 8.150 nan 0.000 0.451 36 P HA -0.028 nan 4.420 nan 0.000 0.219 36 P C 1.633 178.893 177.300 -0.066 0.000 1.150 36 P CA 1.677 64.744 63.100 -0.056 0.000 0.814 36 P CB -0.128 31.549 31.700 -0.039 0.000 0.787 37 A N 0.168 122.960 122.820 -0.048 0.000 1.902 37 A HA -0.213 4.415 4.320 0.513 0.000 0.217 37 A C 2.077 179.596 177.584 -0.108 0.000 1.181 37 A CA 1.806 53.822 52.037 -0.035 0.000 0.623 37 A CB -1.431 17.624 19.000 0.092 0.000 0.818 37 A HN 0.123 nan 8.150 nan 0.000 0.443 38 N N 0.284 118.998 118.700 0.023 0.000 2.142 38 N HA -0.110 4.938 4.740 0.513 0.000 0.186 38 N C 1.661 177.061 175.510 -0.183 0.000 1.023 38 N CA 1.587 54.623 53.050 -0.024 0.000 0.852 38 N CB -0.704 37.892 38.487 0.182 0.000 0.998 38 N HN 0.273 nan 8.380 nan 0.000 0.424 39 V N 1.624 121.466 119.914 -0.120 0.000 2.358 39 V HA -0.154 4.273 4.120 0.513 0.000 0.246 39 V C 2.462 178.456 176.094 -0.167 0.000 1.047 39 V CA 1.678 63.905 62.300 -0.122 0.000 1.035 39 V CB -1.007 30.765 31.823 -0.084 0.000 0.658 39 V HN 0.292 nan 8.190 nan 0.000 0.452 40 A N -0.146 122.562 122.820 -0.185 0.000 1.908 40 A HA -0.174 4.454 4.320 0.513 0.000 0.218 40 A C 2.402 179.813 177.584 -0.290 0.000 1.181 40 A CA 2.174 54.092 52.037 -0.199 0.000 0.627 40 A CB -0.707 18.185 19.000 -0.179 0.000 0.818 40 A HN 0.337 nan 8.150 nan 0.000 0.445 41 V N -0.106 119.518 119.914 -0.484 0.000 2.343 41 V HA -0.176 4.251 4.120 0.513 0.000 0.247 41 V C 2.831 178.702 176.094 -0.371 0.000 1.051 41 V CA 1.930 63.855 62.300 -0.624 0.000 1.036 41 V CB -1.484 29.519 31.823 -1.365 0.000 0.654 41 V HN 0.622 nan 8.190 nan 0.000 0.451 42 G N -0.095 108.529 108.800 -0.294 0.000 2.446 42 G HA2 -0.236 4.031 3.960 0.513 0.000 0.217 42 G HA3 -0.236 4.031 3.960 0.513 0.000 0.217 42 G C 1.697 176.524 174.900 -0.122 0.000 1.168 42 G CA 1.324 46.324 45.100 -0.168 0.000 0.771 42 G HN 0.364 nan 8.290 nan 0.000 0.551 43 V N 0.756 120.597 119.914 -0.122 0.000 2.252 43 V HA -0.226 4.202 4.120 0.513 0.000 0.249 43 V C 3.038 179.085 176.094 -0.077 0.000 1.056 43 V CA 2.403 64.654 62.300 -0.081 0.000 1.022 43 V CB -0.705 31.070 31.823 -0.081 0.000 0.641 43 V HN 0.492 nan 8.190 nan 0.000 0.445 44 S N -0.641 114.990 115.700 -0.114 0.000 2.370 44 S HA -0.235 4.543 4.470 0.513 0.000 0.226 44 S C 2.161 176.714 174.600 -0.078 0.000 1.033 44 S CA 1.676 59.815 58.200 -0.102 0.000 1.011 44 S CB -0.293 62.823 63.200 -0.140 0.000 0.852 44 S HN 0.550 nan 8.310 nan 0.000 0.457 45 R N 0.251 120.697 120.500 -0.090 0.000 2.120 45 R HA 0.051 4.698 4.340 0.513 0.000 0.234 45 R C 1.939 178.230 176.300 -0.015 0.000 1.123 45 R CA 1.157 57.225 56.100 -0.053 0.000 0.975 45 R CB -0.400 29.864 30.300 -0.060 0.000 0.866 45 R HN 0.443 nan 8.270 nan 0.000 0.446 46 L N -0.244 120.977 121.223 -0.004 0.000 2.610 46 L HA 0.102 4.749 4.340 0.513 0.000 0.232 46 L C 1.061 177.947 176.870 0.027 0.000 1.149 46 L CA 0.518 55.387 54.840 0.048 0.000 0.872 46 L CB 0.003 42.120 42.059 0.097 0.000 0.992 46 L HN 0.462 nan 8.230 nan 0.000 0.447 47 G N -0.067 108.731 108.800 -0.003 0.000 2.141 47 G HA2 -0.219 4.049 3.960 0.513 0.000 0.231 47 G HA3 -0.219 4.049 3.960 0.513 0.000 0.231 47 G C 0.001 174.887 174.900 -0.022 0.000 0.984 47 G CA -0.110 44.982 45.100 -0.012 0.000 0.660 47 G HN 0.105 nan 8.290 nan 0.000 0.525 48 V N 0.824 120.721 119.914 -0.028 0.000 2.483 48 V HA 0.413 4.840 4.120 0.513 0.000 0.295 48 V C 0.885 176.955 176.094 -0.040 0.000 1.035 48 V CA -1.021 61.259 62.300 -0.032 0.000 0.896 48 V CB 1.756 33.561 31.823 -0.030 0.000 0.986 48 V HN 0.305 nan 8.190 nan 0.000 0.447 49 K N 2.436 122.814 120.400 -0.036 0.000 2.466 49 K HA 0.163 4.791 4.320 0.513 0.000 0.278 49 K C 0.054 176.627 176.600 -0.046 0.000 1.048 49 K CA 0.445 56.709 56.287 -0.039 0.000 1.088 49 K CB 0.384 32.866 32.500 -0.030 0.000 0.884 49 K HN 0.651 nan 8.250 nan 0.000 0.478 50 S N 1.952 117.617 115.700 -0.058 0.000 2.557 50 S HA 0.440 5.218 4.470 0.513 0.000 0.291 50 S C -1.197 173.360 174.600 -0.071 0.000 1.116 50 S CA -0.678 57.480 58.200 -0.070 0.000 0.992 50 S CB 1.276 64.416 63.200 -0.099 0.000 1.028 50 S HN 0.443 nan 8.310 nan 0.000 0.484 51 S N 3.098 118.761 115.700 -0.062 0.000 2.526 51 S HA 0.693 5.471 4.470 0.513 0.000 0.293 51 S C -1.490 173.073 174.600 -0.062 0.000 1.092 51 S CA -0.577 57.588 58.200 -0.059 0.000 0.980 51 S CB 1.521 64.693 63.200 -0.047 0.000 1.048 51 S HN 0.711 nan 8.310 nan 0.000 0.483 52 L N 3.515 124.700 121.223 -0.064 0.000 2.333 52 L HA 0.671 5.318 4.340 0.513 0.000 0.280 52 L C -1.482 175.355 176.870 -0.055 0.000 1.004 52 L CA -0.356 54.448 54.840 -0.060 0.000 0.820 52 L CB 0.926 42.946 42.059 -0.065 0.000 1.247 52 L HN 0.651 nan 8.230 nan 0.000 0.416 53 I N 4.689 125.225 120.570 -0.057 0.000 2.312 53 I HA 0.606 5.084 4.170 0.513 0.000 0.290 53 I C 0.202 176.291 176.117 -0.047 0.000 1.008 53 I CA 0.205 61.463 61.300 -0.069 0.000 1.226 53 I CB 1.408 39.344 38.000 -0.107 0.000 1.371 53 I HN 0.741 nan 8.210 nan 0.000 0.468 54 S N 5.602 121.282 115.700 -0.034 0.000 2.755 54 S HA 0.592 5.369 4.470 0.513 0.000 0.286 54 S C -1.679 172.929 174.600 0.015 0.000 1.207 54 S CA -0.745 57.453 58.200 -0.004 0.000 0.892 54 S CB 1.646 64.840 63.200 -0.009 0.000 1.240 54 S HN 0.549 nan 8.310 nan 0.000 0.525 55 K N 1.366 121.800 120.400 0.056 0.000 2.535 55 K HA 0.632 5.259 4.320 0.513 0.000 0.251 55 K C -1.282 175.372 176.600 0.090 0.000 0.942 55 K CA -0.625 55.697 56.287 0.058 0.000 0.798 55 K CB 1.670 34.202 32.500 0.053 0.000 1.267 55 K HN 0.611 nan 8.250 nan 0.000 0.434 56 V N -0.200 119.758 119.914 0.073 0.000 3.158 56 V HA 0.829 5.257 4.120 0.513 0.000 0.315 56 V C 0.282 176.419 176.094 0.071 0.000 1.148 56 V CA -0.835 61.522 62.300 0.096 0.000 1.042 56 V CB 1.475 33.360 31.823 0.104 0.000 1.101 56 V HN 0.756 nan 8.190 nan 0.000 0.448 57 G N 0.196 109.049 108.800 0.089 0.000 2.503 57 G HA2 0.264 4.532 3.960 0.513 0.000 0.257 57 G HA3 0.264 4.532 3.960 0.513 0.000 0.257 57 G C -0.040 174.896 174.900 0.060 0.000 1.214 57 G CA -0.422 44.714 45.100 0.058 0.000 0.839 57 G HN 0.960 nan 8.290 nan 0.000 0.559 58 N N 0.915 119.633 118.700 0.030 0.000 2.744 58 N HA 0.167 5.214 4.740 0.513 0.000 0.290 58 N C -0.726 174.811 175.510 0.044 0.000 1.206 58 N CA -0.332 52.737 53.050 0.032 0.000 1.119 58 N CB -0.230 38.265 38.487 0.013 0.000 1.449 58 N HN 0.616 nan 8.380 nan 0.000 0.514 59 D N -0.354 120.082 120.400 0.060 0.000 2.643 59 D HA 0.362 5.310 4.640 0.513 0.000 0.283 59 D C -2.400 173.931 176.300 0.053 0.000 1.242 59 D CA -1.412 52.611 54.000 0.039 0.000 0.863 59 D CB 0.546 41.370 40.800 0.041 0.000 1.382 59 D HN -0.110 nan 8.370 nan 0.000 0.444 60 P HA -0.045 nan 4.420 nan 0.000 0.218 60 P C 0.920 178.390 177.300 0.282 0.000 1.148 60 P CA 0.943 64.088 63.100 0.074 0.000 0.822 60 P CB -0.001 31.678 31.700 -0.035 0.000 0.784 61 F N -0.332 119.643 119.950 0.042 0.000 2.206 61 F HA 0.086 4.935 4.527 0.538 0.000 0.298 61 F C 2.507 178.387 175.800 0.132 0.000 1.090 61 F CA 1.069 59.108 58.000 0.065 0.000 1.323 61 F CB -1.826 37.177 39.000 0.005 0.000 1.028 61 F HN -0.058 nan 8.300 nan 0.000 0.492 62 G N -0.124 108.849 108.800 0.289 0.000 2.421 62 G HA2 -0.245 4.022 3.960 0.513 0.000 0.216 62 G HA3 -0.245 4.022 3.960 0.513 0.000 0.216 62 G C 1.611 176.607 174.900 0.159 0.000 1.171 62 G CA 0.777 45.989 45.100 0.186 0.000 0.775 62 G HN 0.336 nan 8.290 nan 0.000 0.543 63 E N -0.655 119.641 120.200 0.161 0.000 2.085 63 E HA -0.181 4.476 4.350 0.513 0.000 0.194 63 E C 2.062 178.755 176.600 0.156 0.000 0.994 63 E CA 1.151 57.630 56.400 0.132 0.000 0.801 63 E CB -0.323 29.449 29.700 0.119 0.000 0.743 63 E HN 0.569 nan 8.360 nan 0.000 0.453 64 Y N 1.504 121.855 120.300 0.084 0.000 2.097 64 Y HA -0.267 4.572 4.550 0.483 0.000 0.282 64 Y C 1.893 177.817 175.900 0.040 0.000 1.152 64 Y CA 1.623 59.754 58.100 0.052 0.000 1.136 64 Y CB -0.321 38.159 38.460 0.034 0.000 0.975 64 Y HN -0.049 nan 8.280 nan 0.000 0.498 65 L N -0.330 120.896 121.223 0.005 0.000 2.012 65 L HA -0.250 4.397 4.340 0.513 0.000 0.210 65 L C 2.512 179.352 176.870 -0.051 0.000 1.073 65 L CA 1.705 56.490 54.840 -0.090 0.000 0.748 65 L CB -0.630 41.465 42.059 0.060 0.000 0.891 65 L HN 0.293 nan 8.230 nan 0.000 0.431 66 I N -0.367 120.204 120.570 0.001 0.000 2.226 66 I HA -0.280 4.197 4.170 0.513 0.000 0.245 66 I C 2.489 178.596 176.117 -0.017 0.000 1.100 66 I CA 1.357 62.660 61.300 0.004 0.000 1.374 66 I CB -0.282 37.730 38.000 0.021 0.000 1.057 66 I HN 0.279 nan 8.210 nan 0.000 0.413 67 E N 0.405 120.585 120.200 -0.033 0.000 2.077 67 E HA -0.218 4.440 4.350 0.513 0.000 0.193 67 E C 2.141 178.708 176.600 -0.056 0.000 0.989 67 E CA 1.012 57.391 56.400 -0.035 0.000 0.800 67 E CB -0.009 29.681 29.700 -0.017 0.000 0.746 67 E HN 0.393 nan 8.360 nan 0.000 0.452 68 E N 0.742 120.857 120.200 -0.143 0.000 2.077 68 E HA -0.155 4.503 4.350 0.513 0.000 0.193 68 E C 2.296 178.991 176.600 0.158 0.000 0.989 68 E CA 0.670 57.042 56.400 -0.048 0.000 0.800 68 E CB -0.261 29.270 29.700 -0.282 0.000 0.746 68 E HN 0.305 nan 8.360 nan 0.000 0.452 69 L N 0.572 121.865 121.223 0.116 0.000 1.989 69 L HA -0.200 4.448 4.340 0.513 0.000 0.211 69 L C 2.699 179.540 176.870 -0.048 0.000 1.071 69 L CA 1.368 56.205 54.840 -0.005 0.000 0.749 69 L CB -0.601 41.447 42.059 -0.019 0.000 0.890 69 L HN 0.103 nan 8.230 nan 0.000 0.431 70 S N -0.164 115.522 115.700 -0.024 0.000 2.374 70 S HA -0.242 4.535 4.470 0.513 0.000 0.227 70 S C 1.956 176.546 174.600 -0.018 0.000 1.037 70 S CA 1.619 59.804 58.200 -0.024 0.000 1.024 70 S CB -0.106 63.086 63.200 -0.012 0.000 0.861 70 S HN 0.320 nan 8.310 nan 0.000 0.456 71 K N 0.309 120.711 120.400 0.002 0.000 2.209 71 K HA -0.016 4.612 4.320 0.513 0.000 0.204 71 K C 1.529 178.131 176.600 0.004 0.000 1.048 71 K CA 1.059 57.355 56.287 0.015 0.000 0.940 71 K CB -0.009 32.515 32.500 0.041 0.000 0.729 71 K HN 0.341 nan 8.250 nan 0.000 0.451 72 E N 0.498 120.681 120.200 -0.027 0.000 2.465 72 E HA 0.017 4.675 4.350 0.513 0.000 0.191 72 E C -0.310 176.227 176.600 -0.105 0.000 1.053 72 E CA 0.028 56.375 56.400 -0.088 0.000 0.869 72 E CB 0.218 29.780 29.700 -0.229 0.000 0.977 72 E HN 0.225 nan 8.360 nan 0.000 0.483 73 N N -0.097 118.559 118.700 -0.073 0.000 2.776 73 N HA -0.146 4.901 4.740 0.513 0.000 0.250 73 N C -0.479 174.981 175.510 -0.084 0.000 1.112 73 N CA 0.491 53.502 53.050 -0.065 0.000 0.733 73 N CB -1.773 36.683 38.487 -0.052 0.000 1.097 73 N HN -0.017 nan 8.380 nan 0.000 0.558 74 V N 1.176 121.024 119.914 -0.111 0.000 2.461 74 V HA 0.097 4.525 4.120 0.513 0.000 0.275 74 V C 0.807 176.853 176.094 -0.080 0.000 1.047 74 V CA -0.697 61.532 62.300 -0.119 0.000 0.955 74 V CB 1.488 33.205 31.823 -0.177 0.000 0.988 74 V HN 0.151 nan 8.190 nan 0.000 0.471 75 D N 3.939 124.299 120.400 -0.066 0.000 2.472 75 D HA 0.012 4.959 4.640 0.513 0.000 0.248 75 D C 1.133 177.404 176.300 -0.048 0.000 1.174 75 D CA 0.620 54.591 54.000 -0.049 0.000 0.883 75 D CB 1.203 41.977 40.800 -0.043 0.000 1.149 75 D HN 0.741 nan 8.370 nan 0.000 0.488 76 T N 0.632 115.164 114.554 -0.036 0.000 3.085 76 T HA 0.185 4.843 4.350 0.513 0.000 0.264 76 T C 1.592 176.277 174.700 -0.024 0.000 1.019 76 T CA -0.377 61.705 62.100 -0.030 0.000 0.910 76 T CB 0.024 68.880 68.868 -0.021 0.000 1.059 76 T HN 0.301 nan 8.240 nan 0.000 0.542 77 R N 1.135 121.620 120.500 -0.026 0.000 2.127 77 R HA 0.037 4.684 4.340 0.513 0.000 0.238 77 R C 2.431 178.712 176.300 -0.032 0.000 1.134 77 R CA 1.431 57.517 56.100 -0.023 0.000 0.975 77 R CB -0.492 29.796 30.300 -0.020 0.000 0.865 77 R HN 0.501 nan 8.270 nan 0.000 0.447 78 G N 0.346 109.120 108.800 -0.044 0.000 3.124 78 G HA2 0.084 4.351 3.960 0.513 0.000 0.212 78 G HA3 0.084 4.351 3.960 0.513 0.000 0.212 78 G C 0.333 175.201 174.900 -0.054 0.000 1.181 78 G CA -0.245 44.816 45.100 -0.064 0.000 0.803 78 G HN 0.095 nan 8.290 nan 0.000 0.529 79 I N 1.555 122.105 120.570 -0.033 0.000 2.312 79 I HA 0.203 4.681 4.170 0.513 0.000 0.291 79 I C -0.173 175.939 176.117 -0.008 0.000 1.031 79 I CA -0.597 60.694 61.300 -0.016 0.000 1.293 79 I CB 1.710 39.708 38.000 -0.003 0.000 1.403 79 I HN -0.272 nan 8.210 nan 0.000 0.484 80 V N 7.010 126.920 119.914 -0.006 0.000 2.644 80 V HA 0.274 4.702 4.120 0.513 0.000 0.295 80 V C 0.288 176.390 176.094 0.013 0.000 1.053 80 V CA -0.823 61.476 62.300 -0.002 0.000 0.987 80 V CB 1.584 33.401 31.823 -0.009 0.000 1.006 80 V HN 0.619 nan 8.190 nan 0.000 0.472 81 K N 2.548 122.955 120.400 0.013 0.000 2.213 81 K HA 0.320 4.947 4.320 0.513 0.000 0.270 81 K C -0.789 175.816 176.600 0.008 0.000 1.002 81 K CA -0.612 55.686 56.287 0.018 0.000 0.868 81 K CB 1.167 33.679 32.500 0.020 0.000 1.093 81 K HN 0.590 nan 8.250 nan 0.000 0.454 82 D N 2.981 123.383 120.400 0.004 0.000 2.295 82 D HA 0.022 4.970 4.640 0.513 0.000 0.248 82 D C 0.438 176.717 176.300 -0.035 0.000 1.154 82 D CA 0.007 53.998 54.000 -0.014 0.000 0.857 82 D CB 1.122 41.911 40.800 -0.019 0.000 1.117 82 D HN 0.408 nan 8.370 nan 0.000 0.468 83 E N 2.515 122.694 120.200 -0.034 0.000 2.435 83 E HA -0.036 4.622 4.350 0.513 0.000 0.195 83 E C 0.762 177.315 176.600 -0.079 0.000 1.029 83 E CA 0.526 56.900 56.400 -0.044 0.000 0.865 83 E CB 0.519 30.204 29.700 -0.024 0.000 0.833 83 E HN 0.420 nan 8.360 nan 0.000 0.510 84 K N 0.126 120.472 120.400 -0.091 0.000 2.380 84 K HA 0.162 4.789 4.320 0.513 0.000 0.198 84 K C 0.435 176.922 176.600 -0.189 0.000 1.070 84 K CA 0.163 56.381 56.287 -0.115 0.000 1.040 84 K CB 1.258 33.720 32.500 -0.063 0.000 0.903 84 K HN -0.117 nan 8.250 nan 0.000 0.549 85 K N 0.877 121.156 120.400 -0.201 0.000 2.375 85 K HA 0.357 4.985 4.320 0.513 0.000 0.249 85 K C -0.563 175.871 176.600 -0.276 0.000 0.942 85 K CA -0.647 55.507 56.287 -0.222 0.000 0.806 85 K CB 1.579 34.029 32.500 -0.083 0.000 1.227 85 K HN 0.031 nan 8.250 nan 0.000 0.430 86 H N -0.158 118.922 119.070 0.017 0.000 2.508 86 H HA 0.199 5.062 4.556 0.512 0.000 0.358 86 H C -0.001 175.355 175.328 0.046 0.000 1.212 86 H CA 0.098 56.158 56.048 0.020 0.000 1.356 86 H CB 0.688 30.453 29.762 0.007 0.000 1.525 86 H HN 0.330 nan 8.280 nan 0.000 0.578 87 T N 1.560 116.243 114.554 0.215 0.000 2.934 87 T HA 0.075 4.732 4.350 0.513 0.000 0.306 87 T C 1.031 175.852 174.700 0.203 0.000 1.042 87 T CA 0.208 62.430 62.100 0.203 0.000 1.145 87 T CB 0.140 69.165 68.868 0.260 0.000 0.982 87 T HN 0.772 nan 8.240 nan 0.000 0.544 88 G N 2.432 111.363 108.800 0.218 0.000 2.287 88 G HA2 0.379 4.647 3.960 0.513 0.000 0.235 88 G HA3 0.379 4.647 3.960 0.513 0.000 0.235 88 G C -0.078 174.931 174.900 0.181 0.000 1.258 88 G CA -0.328 44.940 45.100 0.280 0.000 0.884 88 G HN 0.898 nan 8.290 nan 0.000 0.518 89 I N -0.567 120.085 120.570 0.137 0.000 2.686 89 I HA 0.788 5.265 4.170 0.513 0.000 0.295 89 I C -1.027 175.087 176.117 -0.004 0.000 1.114 89 I CA -1.403 59.862 61.300 -0.058 0.000 1.038 89 I CB 2.486 40.349 38.000 -0.228 0.000 1.238 89 I HN 0.457 nan 8.210 nan 0.000 0.420 90 V N 5.701 125.519 119.914 -0.161 0.000 2.760 90 V HA 0.580 5.007 4.120 0.513 0.000 0.309 90 V C -1.500 174.443 176.094 -0.252 0.000 1.077 90 V CA -0.408 61.883 62.300 -0.014 0.000 0.910 90 V CB 2.134 34.017 31.823 0.100 0.000 1.008 90 V HN 0.640 nan 8.190 nan 0.000 0.424 91 F N 6.202 126.205 119.950 0.089 0.000 2.410 91 F HA 0.675 5.513 4.527 0.518 0.000 0.349 91 F C 0.286 176.194 175.800 0.179 0.000 1.117 91 F CA -0.483 57.516 58.000 -0.003 0.000 1.104 91 F CB 1.889 40.795 39.000 -0.157 0.000 1.122 91 F HN 0.499 nan 8.300 nan 0.000 0.483 92 V N 1.330 121.458 119.914 0.356 0.000 2.588 92 V HA 0.648 5.075 4.120 0.513 0.000 0.304 92 V C -1.025 175.253 176.094 0.307 0.000 1.042 92 V CA -0.828 61.658 62.300 0.310 0.000 0.877 92 V CB 1.674 33.604 31.823 0.178 0.000 0.996 92 V HN 0.687 nan 8.190 nan 0.000 0.425 93 Q N 3.720 123.673 119.800 0.256 0.000 2.394 93 Q HA 0.590 5.237 4.340 0.513 0.000 0.259 93 Q C -0.213 175.865 176.000 0.131 0.000 1.021 93 Q CA -0.254 55.654 55.803 0.176 0.000 0.805 93 Q CB 1.418 30.245 28.738 0.147 0.000 1.226 93 Q HN 0.915 nan 8.270 nan 0.000 0.476 94 L N 1.965 123.244 121.223 0.093 0.000 2.375 94 L HA 0.183 4.831 4.340 0.513 0.000 0.215 94 L C 0.443 177.338 176.870 0.042 0.000 1.108 94 L CA 0.446 55.323 54.840 0.061 0.000 0.830 94 L CB 0.043 42.121 42.059 0.032 0.000 0.959 94 L HN 0.397 nan 8.230 nan 0.000 0.457 95 K N -0.026 120.397 120.400 0.037 0.000 2.090 95 K HA 0.576 5.204 4.320 0.513 0.000 0.250 95 K C 0.375 176.989 176.600 0.024 0.000 1.004 95 K CA 0.138 56.438 56.287 0.022 0.000 0.919 95 K CB 0.872 33.379 32.500 0.011 0.000 1.045 95 K HN 0.044 nan 8.250 nan 0.000 0.471 96 G N -0.329 108.480 108.800 0.015 0.000 2.756 96 G HA2 -0.134 4.134 3.960 0.513 0.000 0.678 96 G HA3 -0.134 4.134 3.960 0.513 0.000 0.678 96 G C 0.455 175.364 174.900 0.016 0.000 1.349 96 G CA -0.339 44.769 45.100 0.014 0.000 0.847 96 G HN 0.607 nan 8.290 nan 0.000 0.548 97 A N -0.578 122.249 122.820 0.013 0.000 2.015 97 A HA 0.427 5.055 4.320 0.513 0.000 0.219 97 A C 1.668 179.263 177.584 0.017 0.000 1.163 97 A CA 2.294 54.338 52.037 0.012 0.000 0.646 97 A CB -0.086 18.918 19.000 0.008 0.000 0.806 97 A HN 1.774 nan 8.150 nan 0.000 0.448 98 S N 1.738 117.451 115.700 0.022 0.000 2.150 98 S HA 0.391 5.168 4.470 0.513 0.000 0.171 98 S C -2.770 171.857 174.600 0.044 0.000 1.620 98 S CA -1.154 57.063 58.200 0.028 0.000 1.190 98 S CB 0.681 63.892 63.200 0.019 0.000 1.102 98 S HN 0.386 nan 8.310 nan 0.000 0.464 99 P HA 0.214 nan 4.420 nan 0.000 0.268 99 P C -0.246 177.131 177.300 0.129 0.000 1.205 99 P CA 0.064 63.219 63.100 0.091 0.000 0.771 99 P CB 0.786 32.540 31.700 0.090 0.000 0.858 100 S N 1.530 117.324 115.700 0.155 0.000 2.627 100 S HA 0.895 5.673 4.470 0.513 0.000 0.283 100 S C -0.770 173.996 174.600 0.278 0.000 1.127 100 S CA -0.766 57.515 58.200 0.136 0.000 0.863 100 S CB 1.624 64.847 63.200 0.037 0.000 1.121 100 S HN 0.485 nan 8.310 nan 0.000 0.479 101 F N -0.902 119.109 119.950 0.102 0.000 2.668 101 F HA 0.851 5.685 4.527 0.512 0.000 0.309 101 F C -1.855 174.035 175.800 0.149 0.000 1.117 101 F CA -1.368 56.715 58.000 0.137 0.000 0.951 101 F CB 1.370 40.439 39.000 0.115 0.000 1.323 101 F HN 0.632 nan 8.300 nan 0.000 0.451 102 L N 3.793 125.224 121.223 0.347 0.000 2.388 102 L HA 0.600 5.247 4.340 0.513 0.000 0.267 102 L C -1.819 175.355 176.870 0.507 0.000 0.995 102 L CA -0.693 54.313 54.840 0.278 0.000 0.864 102 L CB 1.361 43.572 42.059 0.253 0.000 1.216 102 L HN 0.881 nan 8.230 nan 0.000 0.430 103 L N 4.580 126.079 121.223 0.460 0.000 2.275 103 L HA 0.521 5.169 4.340 0.513 0.000 0.288 103 L C -1.167 175.909 176.870 0.343 0.000 1.046 103 L CA -0.432 54.697 54.840 0.481 0.000 0.805 103 L CB 0.843 43.212 42.059 0.517 0.000 1.193 103 L HN 0.531 nan 8.230 nan 0.000 0.426 104 Y N 3.809 124.255 120.300 0.243 0.000 2.365 104 Y HA 0.135 4.994 4.550 0.514 0.000 0.340 104 Y C 1.005 177.020 175.900 0.191 0.000 1.016 104 Y CA -0.533 57.680 58.100 0.189 0.000 1.196 104 Y CB 0.834 39.399 38.460 0.176 0.000 1.167 104 Y HN 0.709 nan 8.280 nan 0.000 0.509 105 D N -0.023 120.483 120.400 0.176 0.000 2.355 105 D HA -0.087 4.860 4.640 0.513 0.000 0.206 105 D C 0.024 176.407 176.300 0.139 0.000 1.010 105 D CA 0.441 54.558 54.000 0.195 0.000 0.875 105 D CB 0.105 40.870 40.800 -0.059 0.000 0.966 105 D HN 0.393 nan 8.370 nan 0.000 0.512 106 D N 1.366 121.822 120.400 0.094 0.000 2.563 106 D HA 0.187 5.135 4.640 0.513 0.000 0.222 106 D C -0.126 176.223 176.300 0.082 0.000 1.145 106 D CA -0.088 53.949 54.000 0.062 0.000 1.001 106 D CB 0.707 41.530 40.800 0.038 0.000 1.049 106 D HN 0.076 nan 8.370 nan 0.000 0.515 107 V N -1.467 118.467 119.914 0.033 0.000 3.167 107 V HA 0.698 5.126 4.120 0.513 0.000 0.310 107 V C 1.221 177.230 176.094 -0.142 0.000 1.207 107 V CA -0.654 61.618 62.300 -0.046 0.000 1.059 107 V CB 1.200 32.960 31.823 -0.106 0.000 1.079 107 V HN 0.074 nan 8.190 nan 0.000 0.446 108 A N 0.417 123.179 122.820 -0.097 0.000 1.933 108 A HA -0.079 4.549 4.320 0.513 0.000 0.218 108 A C 1.788 179.347 177.584 -0.040 0.000 1.175 108 A CA 2.181 54.194 52.037 -0.040 0.000 0.628 108 A CB -1.036 17.976 19.000 0.020 0.000 0.814 108 A HN 1.596 nan 8.150 nan 0.000 0.444 109 Y N -3.521 116.756 120.300 -0.039 0.000 2.509 109 Y HA 0.125 4.983 4.550 0.513 0.000 0.293 109 Y C 1.344 177.187 175.900 -0.095 0.000 1.133 109 Y CA 0.233 58.266 58.100 -0.112 0.000 1.283 109 Y CB -0.704 37.631 38.460 -0.208 0.000 1.001 109 Y HN 0.142 nan 8.280 nan 0.000 0.555 110 F N 0.636 120.437 119.950 -0.249 0.000 2.797 110 F HA 0.182 5.019 4.527 0.516 0.000 0.302 110 F C 0.793 176.560 175.800 -0.055 0.000 1.130 110 F CA -0.736 57.192 58.000 -0.121 0.000 1.387 110 F CB -0.535 38.318 39.000 -0.245 0.000 1.107 110 F HN 0.130 nan 8.300 nan 0.000 0.577 114 L N 0.833 122.128 121.223 0.119 0.000 2.127 114 L HA -0.100 4.548 4.340 0.513 0.000 0.211 114 L C 2.374 179.379 176.870 0.225 0.000 1.089 114 L CA 1.945 56.919 54.840 0.224 0.000 0.757 114 L CB -0.870 41.362 42.059 0.289 0.000 0.899 114 L HN 0.691 nan 8.230 nan 0.000 0.434 115 N N -0.348 118.440 118.700 0.148 0.000 2.289 115 N HA -0.176 4.872 4.740 0.513 0.000 0.184 115 N C 1.070 176.608 175.510 0.047 0.000 1.016 115 N CA 1.128 54.250 53.050 0.121 0.000 0.872 115 N CB -0.129 38.406 38.487 0.080 0.000 0.973 115 N HN 0.308 nan 8.380 nan 0.000 0.433 116 D N 0.111 120.510 120.400 -0.002 0.000 2.355 116 D HA 0.011 4.958 4.640 0.513 0.000 0.218 116 D C 0.077 176.283 176.300 -0.156 0.000 1.004 116 D CA 0.412 54.381 54.000 -0.053 0.000 0.880 116 D CB 0.253 41.034 40.800 -0.032 0.000 0.911 116 D HN 0.227 nan 8.370 nan 0.000 0.528 117 I N 1.809 122.203 120.570 -0.294 0.000 2.352 117 I HA 0.041 4.518 4.170 0.513 0.000 0.290 117 I C 0.731 176.422 176.117 -0.709 0.000 1.036 117 I CA -0.562 60.348 61.300 -0.651 0.000 1.336 117 I CB 0.388 37.635 38.000 -1.257 0.000 1.407 117 I HN -0.199 nan 8.210 nan 0.000 0.497 118 N N 6.172 124.595 118.700 -0.461 0.000 2.415 118 N HA 0.008 5.056 4.740 0.513 0.000 0.250 118 N C 0.574 175.910 175.510 -0.289 0.000 1.127 118 N CA -0.073 52.813 53.050 -0.273 0.000 0.945 118 N CB 0.350 38.755 38.487 -0.137 0.000 1.196 118 N HN 0.493 nan 8.380 nan 0.000 0.499 119 W N 1.974 123.272 121.300 -0.003 0.000 2.519 119 W HA -0.013 4.956 4.660 0.515 0.000 0.266 119 W C 1.576 178.091 176.519 -0.006 0.000 1.253 119 W CA -0.256 57.086 57.345 -0.006 0.000 1.274 119 W CB 0.329 29.786 29.460 -0.006 0.000 1.114 119 W HN 0.436 nan 8.180 nan 0.000 0.596 120 D N 0.500 121.007 120.400 0.179 0.000 2.097 120 D HA -0.163 4.785 4.640 0.513 0.000 0.195 120 D C 2.073 178.409 176.300 0.059 0.000 0.989 120 D CA 1.381 55.443 54.000 0.104 0.000 0.827 120 D CB -0.546 40.295 40.800 0.068 0.000 0.966 120 D HN 0.114 nan 8.370 nan 0.000 0.456 121 I N 0.691 121.273 120.570 0.019 0.000 2.163 121 I HA -0.244 4.233 4.170 0.513 0.000 0.243 121 I C 2.610 178.729 176.117 0.004 0.000 1.085 121 I CA 0.974 62.270 61.300 -0.007 0.000 1.347 121 I CB -0.341 37.633 38.000 -0.043 0.000 1.044 121 I HN -0.024 nan 8.210 nan 0.000 0.408 122 V N -0.690 119.227 119.914 0.005 0.000 2.407 122 V HA -0.242 4.186 4.120 0.513 0.000 0.248 122 V C 2.021 178.163 176.094 0.079 0.000 1.055 122 V CA 1.871 64.191 62.300 0.034 0.000 1.049 122 V CB -0.657 31.186 31.823 0.034 0.000 0.662 122 V HN 0.447 nan 8.190 nan 0.000 0.455 123 E N -0.063 120.202 120.200 0.109 0.000 2.208 123 E HA -0.177 4.481 4.350 0.513 0.000 0.193 123 E C 2.180 178.810 176.600 0.051 0.000 0.988 123 E CA 1.159 57.612 56.400 0.088 0.000 0.828 123 E CB -0.018 29.741 29.700 0.097 0.000 0.763 123 E HN 0.833 nan 8.360 nan 0.000 0.478 124 E N 0.945 121.169 120.200 0.040 0.000 2.152 124 E HA -0.028 4.629 4.350 0.513 0.000 0.192 124 E C 0.337 176.946 176.600 0.016 0.000 0.983 124 E CA 0.109 56.522 56.400 0.023 0.000 0.818 124 E CB 0.145 29.854 29.700 0.015 0.000 0.758 124 E HN 0.084 nan 8.360 nan 0.000 0.467 125 A N 1.355 124.186 122.820 0.017 0.000 2.511 125 A HA 0.006 4.634 4.320 0.513 0.000 0.242 125 A C 0.808 178.401 177.584 0.015 0.000 1.069 125 A CA -0.123 51.921 52.037 0.012 0.000 0.763 125 A CB 0.454 19.461 19.000 0.012 0.000 1.001 125 A HN 0.078 nan 8.150 nan 0.000 0.498 126 K N 1.454 121.859 120.400 0.009 0.000 2.186 126 K HA 0.188 4.816 4.320 0.513 0.000 0.202 126 K C 0.196 176.805 176.600 0.016 0.000 1.052 126 K CA 1.120 57.413 56.287 0.010 0.000 0.965 126 K CB -0.051 32.450 32.500 0.001 0.000 0.746 126 K HN 0.751 nan 8.250 nan 0.000 0.457 127 I N 1.181 121.760 120.570 0.016 0.000 2.498 127 I HA 0.206 4.683 4.170 0.513 0.000 0.290 127 I C -0.811 175.329 176.117 0.037 0.000 1.032 127 I CA -1.054 60.263 61.300 0.029 0.000 1.073 127 I CB 2.531 40.544 38.000 0.020 0.000 1.251 127 I HN -0.387 nan 8.210 nan 0.000 0.426 128 V N 4.580 124.533 119.914 0.064 0.000 2.448 128 V HA 0.356 4.783 4.120 0.513 0.000 0.295 128 V C -0.405 175.785 176.094 0.159 0.000 1.025 128 V CA -0.639 61.709 62.300 0.080 0.000 0.859 128 V CB 1.814 33.672 31.823 0.057 0.000 0.988 128 V HN 0.750 nan 8.190 nan 0.000 0.431 129 N N 4.569 123.361 118.700 0.154 0.000 2.372 129 N HA 0.707 5.755 4.740 0.513 0.000 0.291 129 N C -0.931 174.770 175.510 0.319 0.000 1.024 129 N CA -0.528 52.640 53.050 0.198 0.000 0.873 129 N CB 1.297 39.828 38.487 0.074 0.000 1.206 129 N HN 0.579 nan 8.380 nan 0.000 0.486 130 F N 0.258 120.276 119.950 0.113 0.000 2.664 130 F HA 0.938 5.772 4.527 0.512 0.000 0.317 130 F C -0.066 175.816 175.800 0.137 0.000 1.108 130 F CA -1.036 57.053 58.000 0.148 0.000 0.957 130 F CB 1.191 40.314 39.000 0.205 0.000 1.365 130 F HN 0.457 nan 8.300 nan 0.000 0.475 131 G N -0.233 108.534 108.800 -0.056 0.000 2.733 131 G HA2 0.411 4.679 3.960 0.513 0.000 0.288 131 G HA3 0.411 4.679 3.960 0.513 0.000 0.288 131 G C -0.210 174.664 174.900 -0.043 0.000 1.373 131 G CA -0.417 44.451 45.100 -0.386 0.000 0.895 131 G HN 1.099 nan 8.290 nan 0.000 0.479 132 S N -1.002 114.621 115.700 -0.128 0.000 2.461 132 S HA -0.067 4.711 4.470 0.513 0.000 0.228 132 S C 2.153 177.011 174.600 0.431 0.000 1.005 132 S CA 1.319 59.723 58.200 0.340 0.000 0.942 132 S CB -0.054 63.344 63.200 0.330 0.000 0.776 132 S HN 0.331 nan 8.310 nan 0.000 0.514 133 V N 1.789 121.852 119.914 0.248 0.000 2.332 133 V HA -0.124 4.303 4.120 0.513 0.000 0.248 133 V C 2.404 178.720 176.094 0.370 0.000 1.055 133 V CA 1.790 64.244 62.300 0.257 0.000 1.038 133 V CB -0.789 31.079 31.823 0.076 0.000 0.651 133 V HN 0.548 nan 8.190 nan 0.000 0.450 134 I N -0.236 120.512 120.570 0.297 0.000 2.423 134 I HA -0.205 4.272 4.170 0.513 0.000 0.254 134 I C 1.858 178.292 176.117 0.529 0.000 1.151 134 I CA 1.664 63.184 61.300 0.367 0.000 1.421 134 I CB -0.229 37.923 38.000 0.255 0.000 1.079 134 I HN 0.224 nan 8.210 nan 0.000 0.431 135 L N -0.087 121.435 121.223 0.498 0.000 2.610 135 L HA 0.068 4.715 4.340 0.513 0.000 0.232 135 L C 2.404 179.415 176.870 0.235 0.000 1.149 135 L CA 0.591 55.722 54.840 0.485 0.000 0.872 135 L CB -0.841 41.612 42.059 0.657 0.000 0.992 135 L HN 0.238 nan 8.230 nan 0.000 0.447 136 A N -0.187 122.590 122.820 -0.072 0.000 2.067 136 A HA 0.004 4.632 4.320 0.513 0.000 0.219 136 A C 1.103 178.209 177.584 -0.796 0.000 1.158 136 A CA 0.958 52.396 52.037 -0.999 0.000 0.661 136 A CB -0.030 18.493 19.000 -0.796 0.000 0.801 136 A HN 0.211 nan 8.150 nan 0.000 0.452 137 R N -0.657 119.511 120.500 -0.552 0.000 2.725 137 R HA 0.375 5.023 4.340 0.513 0.000 0.277 137 R C -1.459 174.757 176.300 -0.140 0.000 0.987 137 R CA -0.575 55.209 56.100 -0.526 0.000 0.901 137 R CB 0.808 30.471 30.300 -1.062 0.000 1.207 137 R HN 0.365 nan 8.270 nan 0.000 0.463 138 N N 1.972 120.618 118.700 -0.090 0.000 2.463 138 N HA 0.239 5.287 4.740 0.513 0.000 0.270 138 N C -1.425 174.090 175.510 0.008 0.000 1.205 138 N CA -1.324 51.728 53.050 0.004 0.000 0.974 138 N CB 1.091 39.584 38.487 0.010 0.000 1.197 138 N HN 0.275 nan 8.380 nan 0.000 0.504 139 P HA 0.002 nan 4.420 nan 0.000 0.233 139 P C 0.569 177.929 177.300 0.101 0.000 1.167 139 P CA 0.795 63.934 63.100 0.065 0.000 0.770 139 P CB 0.361 32.095 31.700 0.057 0.000 0.837 140 S N 0.400 116.190 115.700 0.149 0.000 2.368 140 S HA -0.161 4.616 4.470 0.513 0.000 0.225 140 S C 2.099 176.814 174.600 0.191 0.000 1.030 140 S CA 1.222 59.536 58.200 0.191 0.000 0.999 140 S CB -0.613 62.770 63.200 0.304 0.000 0.844 140 S HN 0.211 nan 8.310 nan 0.000 0.459 141 R N 1.285 121.906 120.500 0.202 0.000 2.097 141 R HA -0.178 4.469 4.340 0.513 0.000 0.236 141 R C 2.067 178.460 176.300 0.156 0.000 1.135 141 R CA 2.107 58.332 56.100 0.208 0.000 0.934 141 R CB -0.339 30.080 30.300 0.198 0.000 0.846 141 R HN 0.426 nan 8.270 nan 0.000 0.431 142 E N -0.842 119.430 120.200 0.120 0.000 2.110 142 E HA -0.144 4.514 4.350 0.513 0.000 0.193 142 E C 1.981 178.634 176.600 0.089 0.000 0.988 142 E CA 1.806 58.264 56.400 0.095 0.000 0.804 142 E CB -0.002 29.745 29.700 0.078 0.000 0.745 142 E HN 0.450 nan 8.360 nan 0.000 0.458 143 T N 1.064 115.674 114.554 0.093 0.000 2.674 143 T HA -0.086 4.571 4.350 0.513 0.000 0.265 143 T C 1.241 175.980 174.700 0.065 0.000 1.039 143 T CA 0.583 62.736 62.100 0.088 0.000 1.150 143 T CB -0.098 68.816 68.868 0.077 0.000 0.864 143 T HN -0.087 nan 8.240 nan 0.000 0.427 147 V N 2.950 122.939 119.914 0.126 0.000 2.255 147 V HA -0.285 4.142 4.120 0.513 0.000 0.247 147 V C 2.195 178.313 176.094 0.039 0.000 1.051 147 V CA 1.862 64.256 62.300 0.158 0.000 1.018 147 V CB -0.425 31.380 31.823 -0.030 0.000 0.641 147 V HN 0.251 nan 8.190 nan 0.000 0.445 148 I N 0.097 120.590 120.570 -0.128 0.000 2.179 148 I HA -0.228 4.249 4.170 0.513 0.000 0.242 148 I C 2.422 178.492 176.117 -0.079 0.000 1.088 148 I CA 1.712 62.891 61.300 -0.202 0.000 1.357 148 I CB -1.379 36.322 38.000 -0.498 0.000 1.051 148 I HN 0.380 nan 8.210 nan 0.000 0.409 149 K N 0.614 120.983 120.400 -0.052 0.000 2.063 149 K HA -0.211 4.416 4.320 0.513 0.000 0.208 149 K C 2.174 178.774 176.600 -0.001 0.000 1.048 149 K CA 1.183 57.459 56.287 -0.019 0.000 0.928 149 K CB -0.181 32.312 32.500 -0.011 0.000 0.713 149 K HN 0.236 nan 8.250 nan 0.000 0.442 150 K N 1.634 122.048 120.400 0.023 0.000 2.057 150 K HA -0.157 4.470 4.320 0.513 0.000 0.207 150 K C 2.031 178.648 176.600 0.029 0.000 1.049 150 K CA 1.616 57.915 56.287 0.019 0.000 0.931 150 K CB -0.071 32.462 32.500 0.054 0.000 0.714 150 K HN 0.294 nan 8.250 nan 0.000 0.440 151 I N -1.219 119.381 120.570 0.050 0.000 3.603 151 I HA 0.096 4.573 4.170 0.513 0.000 0.297 151 I C 0.407 176.539 176.117 0.025 0.000 1.269 151 I CA -0.433 60.894 61.300 0.045 0.000 1.361 151 I CB -0.065 37.969 38.000 0.057 0.000 1.063 151 I HN -0.200 nan 8.210 nan 0.000 0.448 152 K N 2.656 123.065 120.400 0.014 0.000 2.504 152 K HA 0.221 4.849 4.320 0.513 0.000 0.278 152 K C 1.160 177.768 176.600 0.013 0.000 1.025 152 K CA 1.463 57.759 56.287 0.014 0.000 1.093 152 K CB -0.092 32.412 32.500 0.007 0.000 0.873 152 K HN 0.567 nan 8.250 nan 0.000 0.483 153 G N 2.226 111.036 108.800 0.017 0.000 2.284 153 G HA2 -0.293 3.975 3.960 0.513 0.000 0.230 153 G HA3 -0.293 3.975 3.960 0.513 0.000 0.230 153 G C 1.060 175.968 174.900 0.014 0.000 1.021 153 G CA 0.448 45.556 45.100 0.013 0.000 0.619 153 G HN 0.575 nan 8.290 nan 0.000 0.510 154 S N -0.156 115.555 115.700 0.017 0.000 2.475 154 S HA 0.484 5.262 4.470 0.513 0.000 0.224 154 S C 0.799 175.412 174.600 0.022 0.000 1.042 154 S CA 1.049 59.260 58.200 0.018 0.000 0.935 154 S CB 0.479 63.692 63.200 0.021 0.000 0.801 154 S HN 0.706 nan 8.310 nan 0.000 0.509 155 S N 0.838 116.554 115.700 0.028 0.000 2.570 155 S HA 0.551 5.329 4.470 0.513 0.000 0.286 155 S C -0.706 173.916 174.600 0.036 0.000 1.099 155 S CA -0.785 57.434 58.200 0.030 0.000 0.913 155 S CB 1.523 64.744 63.200 0.035 0.000 1.085 155 S HN 0.197 nan 8.310 nan 0.000 0.480 156 L N 2.115 123.360 121.223 0.037 0.000 2.453 156 L HA 0.314 4.962 4.340 0.513 0.000 0.272 156 L C -0.578 176.336 176.870 0.075 0.000 1.182 156 L CA 0.168 55.037 54.840 0.049 0.000 0.858 156 L CB -0.037 42.045 42.059 0.038 0.000 1.120 156 L HN 0.515 nan 8.230 nan 0.000 0.474 157 I N 2.657 123.289 120.570 0.102 0.000 2.378 157 I HA 0.521 4.999 4.170 0.513 0.000 0.291 157 I C 0.025 176.265 176.117 0.205 0.000 0.992 157 I CA -0.188 61.216 61.300 0.173 0.000 1.154 157 I CB 1.787 39.900 38.000 0.188 0.000 1.315 157 I HN 0.635 nan 8.210 nan 0.000 0.448 158 A N 6.393 129.362 122.820 0.247 0.000 2.355 158 A HA 0.781 5.408 4.320 0.513 0.000 0.317 158 A C -1.419 176.289 177.584 0.207 0.000 1.094 158 A CA -0.368 51.779 52.037 0.183 0.000 0.764 158 A CB 1.086 20.140 19.000 0.091 0.000 1.230 158 A HN 0.558 nan 8.150 nan 0.000 0.448 159 F N 2.298 122.177 119.950 -0.117 0.000 2.539 159 F HA 0.460 5.297 4.527 0.516 0.000 0.328 159 F C -0.846 174.817 175.800 -0.230 0.000 1.148 159 F CA -0.916 56.845 58.000 -0.398 0.000 0.940 159 F CB 1.705 40.390 39.000 -0.525 0.000 1.194 159 F HN 0.555 nan 8.300 nan 0.000 0.438 160 D N 5.069 125.036 120.400 -0.723 0.000 2.316 160 D HA 0.204 5.152 4.640 0.513 0.000 0.245 160 D C 0.933 176.626 176.300 -1.012 0.000 1.171 160 D CA -0.009 53.639 54.000 -0.587 0.000 0.856 160 D CB 1.658 42.251 40.800 -0.345 0.000 1.090 160 D HN 0.381 nan 8.370 nan 0.000 0.476 161 V N 3.918 123.420 119.914 -0.686 0.000 2.392 161 V HA -0.252 4.176 4.120 0.513 0.000 0.249 161 V C 1.265 177.168 176.094 -0.317 0.000 1.059 161 V CA 1.331 63.328 62.300 -0.506 0.000 1.051 161 V CB -1.178 30.586 31.823 -0.098 0.000 0.658 161 V HN 0.853 nan 8.190 nan 0.000 0.455 162 N N 0.598 119.158 118.700 -0.234 0.000 2.696 162 N HA -0.224 4.823 4.740 0.513 0.000 0.271 162 N C -0.721 174.764 175.510 -0.040 0.000 0.997 162 N CA 0.264 53.231 53.050 -0.138 0.000 0.801 162 N CB -1.104 37.280 38.487 -0.172 0.000 0.913 162 N HN 0.339 nan 8.380 nan 0.000 0.557 163 L N 1.960 123.177 121.223 -0.010 0.000 2.319 163 L HA 0.378 5.025 4.340 0.513 0.000 0.280 163 L C 0.141 177.070 176.870 0.098 0.000 1.099 163 L CA 0.128 55.003 54.840 0.060 0.000 0.828 163 L CB 0.717 42.783 42.059 0.012 0.000 1.150 163 L HN 0.148 nan 8.230 nan 0.000 0.442 164 R N 6.490 127.129 120.500 0.232 0.000 2.402 164 R HA 0.247 4.895 4.340 0.513 0.000 0.290 164 R C 0.910 177.443 176.300 0.388 0.000 1.321 164 R CA -0.386 55.888 56.100 0.289 0.000 1.283 164 R CB 0.636 31.103 30.300 0.277 0.000 1.111 164 R HN 0.804 nan 8.270 nan 0.000 0.578 165 L N 0.432 121.803 121.223 0.246 0.000 2.081 165 L HA -0.253 4.394 4.340 0.513 0.000 0.212 165 L C 1.009 178.033 176.870 0.257 0.000 1.080 165 L CA 1.454 56.428 54.840 0.225 0.000 0.754 165 L CB -0.054 42.027 42.059 0.037 0.000 0.893 165 L HN 0.341 nan 8.230 nan 0.000 0.433 166 D N 0.024 120.545 120.400 0.201 0.000 2.263 166 D HA -0.121 4.827 4.640 0.513 0.000 0.208 166 D C 2.183 178.554 176.300 0.118 0.000 0.971 166 D CA 0.963 55.030 54.000 0.112 0.000 0.867 166 D CB -0.025 40.768 40.800 -0.013 0.000 0.929 166 D HN 0.349 nan 8.370 nan 0.000 0.492 167 L N -1.564 119.760 121.223 0.168 0.000 2.554 167 L HA 0.021 4.668 4.340 0.513 0.000 0.226 167 L C 0.772 177.460 176.870 -0.303 0.000 1.137 167 L CA 0.268 55.071 54.840 -0.063 0.000 0.863 167 L CB -0.069 41.933 42.059 -0.094 0.000 0.985 167 L HN 0.089 nan 8.230 nan 0.000 0.451 168 W N 0.308 121.652 121.300 0.074 0.000 2.653 168 W HA 0.198 5.166 4.660 0.512 0.000 0.391 168 W C 0.762 177.307 176.519 0.043 0.000 0.962 168 W CA -0.801 56.580 57.345 0.059 0.000 1.900 168 W CB 0.291 29.802 29.460 0.085 0.000 1.176 168 W HN -0.039 nan 8.180 nan 0.000 0.582 169 R N 0.168 120.777 120.500 0.181 0.000 2.537 169 R HA 0.508 5.156 4.340 0.513 0.000 0.280 169 R C 1.240 177.598 176.300 0.096 0.000 1.058 169 R CA 0.731 56.906 56.100 0.125 0.000 1.057 169 R CB 0.322 30.664 30.300 0.069 0.000 0.973 169 R HN 0.176 nan 8.270 nan 0.000 0.438 170 G N 1.995 110.851 108.800 0.094 0.000 2.205 170 G HA2 -0.365 3.902 3.960 0.513 0.000 0.261 170 G HA3 -0.365 3.902 3.960 0.513 0.000 0.261 170 G C 0.334 175.294 174.900 0.100 0.000 0.980 170 G CA 0.646 45.790 45.100 0.074 0.000 0.632 170 G HN 0.811 nan 8.290 nan 0.000 0.533 171 Q N -0.828 119.069 119.800 0.163 0.000 2.088 171 Q HA 0.562 5.209 4.340 0.513 0.000 0.270 171 Q C 0.853 177.001 176.000 0.246 0.000 0.854 171 Q CA 0.223 56.151 55.803 0.208 0.000 1.104 171 Q CB 0.346 29.234 28.738 0.249 0.000 1.251 171 Q HN 0.253 nan 8.270 nan 0.000 0.436 172 E N 1.701 122.005 120.200 0.173 0.000 2.153 172 E HA -0.192 4.466 4.350 0.513 0.000 0.194 172 E C 1.178 177.801 176.600 0.038 0.000 0.988 172 E CA 1.657 58.127 56.400 0.116 0.000 0.811 172 E CB 0.152 29.919 29.700 0.111 0.000 0.746 172 E HN 0.539 nan 8.360 nan 0.000 0.466 173 E N 0.424 120.653 120.200 0.048 0.000 2.107 173 E HA -0.086 4.571 4.350 0.513 0.000 0.191 173 E C 0.878 177.486 176.600 0.013 0.000 0.982 173 E CA 0.346 56.757 56.400 0.017 0.000 0.809 173 E CB 0.100 29.814 29.700 0.024 0.000 0.756 173 E HN 0.113 nan 8.360 nan 0.000 0.459 177 K N 1.603 121.953 120.400 -0.083 0.000 2.025 177 K HA -0.084 4.543 4.320 0.513 0.000 0.207 177 K C 1.978 178.556 176.600 -0.037 0.000 1.049 177 K CA 2.107 58.368 56.287 -0.042 0.000 0.933 177 K CB 0.066 32.560 32.500 -0.010 0.000 0.714 177 K HN 0.376 nan 8.250 nan 0.000 0.438 178 V N -0.531 119.360 119.914 -0.040 0.000 2.453 178 V HA -0.146 4.281 4.120 0.513 0.000 0.247 178 V C 2.012 178.086 176.094 -0.033 0.000 1.048 178 V CA 1.263 63.570 62.300 0.011 0.000 1.049 178 V CB -0.743 31.159 31.823 0.131 0.000 0.672 178 V HN 0.172 nan 8.190 nan 0.000 0.457 179 L N 0.265 121.436 121.223 -0.086 0.000 2.017 179 L HA -0.153 4.495 4.340 0.513 0.000 0.208 179 L C 2.902 179.724 176.870 -0.081 0.000 1.073 179 L CA 2.437 57.248 54.840 -0.049 0.000 0.745 179 L CB -0.672 41.373 42.059 -0.024 0.000 0.894 179 L HN 0.465 nan 8.230 nan 0.000 0.432 180 E N 0.453 120.615 120.200 -0.064 0.000 2.077 180 E HA -0.248 4.410 4.350 0.513 0.000 0.193 180 E C 1.998 178.560 176.600 -0.063 0.000 0.989 180 E CA 1.364 57.733 56.400 -0.052 0.000 0.800 180 E CB 0.107 29.782 29.700 -0.041 0.000 0.746 180 E HN 0.483 nan 8.360 nan 0.000 0.452 181 E N -0.081 120.083 120.200 -0.059 0.000 2.110 181 E HA -0.141 4.517 4.350 0.513 0.000 0.193 181 E C 2.229 178.783 176.600 -0.077 0.000 0.988 181 E CA 1.264 57.637 56.400 -0.046 0.000 0.804 181 E CB 0.038 29.728 29.700 -0.017 0.000 0.745 181 E HN 0.122 nan 8.360 nan 0.000 0.458 182 S N 0.784 116.384 115.700 -0.167 0.000 2.356 182 S HA -0.120 4.657 4.470 0.513 0.000 0.223 182 S C 2.049 176.424 174.600 -0.374 0.000 1.032 182 S CA 0.798 58.805 58.200 -0.323 0.000 1.005 182 S CB -0.159 62.458 63.200 -0.971 0.000 0.867 182 S HN 0.190 nan 8.310 nan 0.000 0.449 183 I N 1.418 121.795 120.570 -0.322 0.000 2.226 183 I HA -0.211 4.267 4.170 0.513 0.000 0.245 183 I C 2.329 178.429 176.117 -0.028 0.000 1.100 183 I CA 1.237 62.476 61.300 -0.102 0.000 1.374 183 I CB -0.257 37.742 38.000 -0.002 0.000 1.057 183 I HN 0.204 nan 8.210 nan 0.000 0.413 184 K N 0.509 120.889 120.400 -0.034 0.000 2.209 184 K HA -0.104 4.523 4.320 0.513 0.000 0.204 184 K C 1.936 178.541 176.600 0.008 0.000 1.048 184 K CA 1.109 57.392 56.287 -0.007 0.000 0.940 184 K CB -0.068 32.425 32.500 -0.011 0.000 0.729 184 K HN 0.323 nan 8.250 nan 0.000 0.451 185 L N 0.355 121.584 121.223 0.010 0.000 2.418 185 L HA 0.057 4.705 4.340 0.513 0.000 0.218 185 L C 0.820 177.740 176.870 0.083 0.000 1.125 185 L CA -0.329 54.534 54.840 0.038 0.000 0.835 185 L CB 0.031 42.109 42.059 0.032 0.000 0.953 185 L HN 0.010 nan 8.230 nan 0.000 0.454 186 A N -0.305 122.574 122.820 0.099 0.000 2.331 186 A HA 0.135 4.762 4.320 0.513 0.000 0.283 186 A C 0.553 178.198 177.584 0.102 0.000 1.142 186 A CA -0.468 51.659 52.037 0.149 0.000 0.812 186 A CB 0.307 19.418 19.000 0.185 0.000 1.074 186 A HN 0.142 nan 8.150 nan 0.000 0.497 187 D N 1.274 121.735 120.400 0.101 0.000 2.162 187 D HA 0.011 4.959 4.640 0.513 0.000 0.203 187 D C 0.032 176.374 176.300 0.071 0.000 0.967 187 D CA 1.572 55.615 54.000 0.072 0.000 0.840 187 D CB 0.194 41.032 40.800 0.062 0.000 0.972 187 D HN 0.552 nan 8.370 nan 0.000 0.482 188 I N 1.132 121.755 120.570 0.087 0.000 2.418 188 I HA 0.177 4.654 4.170 0.513 0.000 0.287 188 I C -0.719 175.456 176.117 0.096 0.000 1.008 188 I CA -0.564 60.779 61.300 0.072 0.000 1.104 188 I CB 2.721 40.751 38.000 0.050 0.000 1.264 188 I HN -0.374 nan 8.210 nan 0.000 0.438 189 V N 6.224 126.190 119.914 0.088 0.000 2.540 189 V HA 0.438 4.865 4.120 0.513 0.000 0.302 189 V C -0.280 175.856 176.094 0.071 0.000 1.035 189 V CA -0.806 61.556 62.300 0.103 0.000 0.873 189 V CB 2.086 33.985 31.823 0.127 0.000 0.992 189 V HN 0.630 nan 8.190 nan 0.000 0.428 190 K N 3.486 123.907 120.400 0.035 0.000 2.274 190 K HA 0.864 5.492 4.320 0.513 0.000 0.262 190 K C -0.818 175.778 176.600 -0.006 0.000 0.961 190 K CA -0.321 55.996 56.287 0.049 0.000 0.833 190 K CB 1.730 34.272 32.500 0.069 0.000 1.102 190 K HN 0.896 nan 8.250 nan 0.000 0.436 191 A N 2.172 125.000 122.820 0.014 0.000 2.574 191 A HA 0.456 5.084 4.320 0.513 0.000 0.297 191 A C -0.834 176.739 177.584 -0.018 0.000 1.062 191 A CA -0.826 51.206 52.037 -0.010 0.000 0.686 191 A CB 1.322 20.333 19.000 0.018 0.000 1.285 191 A HN 0.797 nan 8.150 nan 0.000 0.403 192 S N 0.349 116.031 115.700 -0.030 0.000 2.603 192 S HA 0.268 5.045 4.470 0.513 0.000 0.268 192 S C 0.904 175.495 174.600 -0.014 0.000 1.317 192 S CA 0.393 58.570 58.200 -0.038 0.000 1.012 192 S CB 0.692 63.868 63.200 -0.040 0.000 0.926 192 S HN 0.940 nan 8.310 nan 0.000 0.539 193 E N 0.877 121.065 120.200 -0.019 0.000 2.160 193 E HA -0.258 4.399 4.350 0.513 0.000 0.195 193 E C 1.214 177.823 176.600 0.016 0.000 0.991 193 E CA 1.561 57.960 56.400 -0.002 0.000 0.810 193 E CB -0.416 29.278 29.700 -0.009 0.000 0.742 193 E HN 0.787 nan 8.360 nan 0.000 0.466 194 E N 1.310 121.516 120.200 0.011 0.000 2.106 194 E HA -0.141 4.516 4.350 0.513 0.000 0.192 194 E C 1.905 178.542 176.600 0.062 0.000 0.984 194 E CA 1.418 57.835 56.400 0.028 0.000 0.806 194 E CB -0.016 29.687 29.700 0.006 0.000 0.750 194 E HN 0.421 nan 8.360 nan 0.000 0.458 195 E N 0.084 120.311 120.200 0.045 0.000 2.077 195 E HA -0.146 4.511 4.350 0.513 0.000 0.193 195 E C 2.077 178.744 176.600 0.112 0.000 0.989 195 E CA 1.095 57.544 56.400 0.082 0.000 0.800 195 E CB -0.006 29.717 29.700 0.039 0.000 0.746 195 E HN 0.044 nan 8.360 nan 0.000 0.452 196 V N 1.350 121.304 119.914 0.068 0.000 2.255 196 V HA -0.267 4.161 4.120 0.513 0.000 0.247 196 V C 2.306 178.435 176.094 0.060 0.000 1.051 196 V CA 1.620 63.953 62.300 0.056 0.000 1.018 196 V CB -0.437 31.407 31.823 0.035 0.000 0.641 196 V HN 0.242 nan 8.190 nan 0.000 0.445 197 L N -0.716 120.548 121.223 0.067 0.000 2.012 197 L HA -0.212 4.435 4.340 0.513 0.000 0.210 197 L C 2.303 179.222 176.870 0.081 0.000 1.073 197 L CA 2.223 57.101 54.840 0.062 0.000 0.748 197 L CB -0.911 41.187 42.059 0.064 0.000 0.891 197 L HN 0.469 nan 8.230 nan 0.000 0.431 198 Y N -0.530 119.769 120.300 -0.002 0.000 2.145 198 Y HA -0.241 4.617 4.550 0.514 0.000 0.286 198 Y C 2.215 178.110 175.900 -0.009 0.000 1.145 198 Y CA 2.138 60.236 58.100 -0.003 0.000 1.148 198 Y CB -0.242 38.218 38.460 -0.001 0.000 0.981 198 Y HN 0.182 nan 8.280 nan 0.000 0.507 199 L N -0.307 120.930 121.223 0.024 0.000 2.044 199 L HA -0.141 4.507 4.340 0.513 0.000 0.205 199 L C 2.352 179.171 176.870 -0.085 0.000 1.075 199 L CA 1.476 56.279 54.840 -0.062 0.000 0.747 199 L CB -0.539 41.551 42.059 0.052 0.000 0.903 199 L HN 0.215 nan 8.230 nan 0.000 0.435 200 E N 0.156 120.335 120.200 -0.035 0.000 2.204 200 E HA -0.173 4.485 4.350 0.513 0.000 0.194 200 E C 1.461 178.027 176.600 -0.056 0.000 0.989 200 E CA 0.719 57.100 56.400 -0.033 0.000 0.824 200 E CB -0.099 29.597 29.700 -0.007 0.000 0.756 200 E HN 0.422 nan 8.360 nan 0.000 0.477 201 N N 0.839 119.492 118.700 -0.079 0.000 2.550 201 N HA -0.073 4.974 4.740 0.513 0.000 0.186 201 N C 0.539 175.971 175.510 -0.130 0.000 1.110 201 N CA 0.676 53.671 53.050 -0.092 0.000 0.912 201 N CB 0.235 38.672 38.487 -0.084 0.000 0.968 201 N HN 0.273 nan 8.380 nan 0.000 0.448 202 Q N -1.043 118.658 119.800 -0.164 0.000 2.175 202 Q HA 0.306 4.954 4.340 0.513 0.000 0.225 202 Q C 0.427 176.366 176.000 -0.102 0.000 0.837 202 Q CA -0.135 55.573 55.803 -0.158 0.000 1.032 202 Q CB 0.726 29.319 28.738 -0.241 0.000 1.137 202 Q HN 0.235 nan 8.270 nan 0.000 0.483 203 G N 0.552 109.306 108.800 -0.076 0.000 2.148 203 G HA2 -0.249 4.019 3.960 0.513 0.000 0.254 203 G HA3 -0.249 4.019 3.960 0.513 0.000 0.254 203 G C 0.081 174.955 174.900 -0.043 0.000 0.981 203 G CA 0.074 45.144 45.100 -0.050 0.000 0.670 203 G HN 0.265 nan 8.290 nan 0.000 0.528 204 V N 1.108 120.992 119.914 -0.049 0.000 2.318 204 V HA 0.393 4.820 4.120 0.513 0.000 0.271 204 V C 0.707 176.793 176.094 -0.014 0.000 1.030 204 V CA -0.408 61.873 62.300 -0.032 0.000 0.844 204 V CB 1.378 33.180 31.823 -0.036 0.000 1.015 204 V HN 0.502 nan 8.190 nan 0.000 0.460 205 E N 4.223 124.420 120.200 -0.006 0.000 2.417 205 E HA 0.124 4.782 4.350 0.513 0.000 0.261 205 E C -0.629 175.984 176.600 0.021 0.000 1.000 205 E CA -0.199 56.205 56.400 0.006 0.000 0.919 205 E CB 0.950 30.653 29.700 0.006 0.000 0.955 205 E HN 0.495 nan 8.360 nan 0.000 0.455 206 V N 6.684 126.615 119.914 0.030 0.000 2.217 206 V HA 0.266 4.693 4.120 0.513 0.000 0.264 206 V C -0.100 176.023 176.094 0.048 0.000 1.107 206 V CA -0.235 62.094 62.300 0.049 0.000 0.913 206 V CB -0.084 31.772 31.823 0.054 0.000 1.153 206 V HN 0.593 nan 8.190 nan 0.000 0.469 207 K N 2.753 123.183 120.400 0.050 0.000 2.550 207 K HA 0.635 5.263 4.320 0.513 0.000 0.252 207 K C 0.139 176.772 176.600 0.054 0.000 0.943 207 K CA -0.502 55.813 56.287 0.047 0.000 0.806 207 K CB 2.110 34.630 32.500 0.033 0.000 1.289 207 K HN 0.608 nan 8.250 nan 0.000 0.435 208 G N 1.471 110.307 108.800 0.060 0.000 2.572 208 G HA2 0.237 4.504 3.960 0.513 0.000 0.261 208 G HA3 0.237 4.504 3.960 0.513 0.000 0.261 208 G C 0.031 174.959 174.900 0.047 0.000 1.197 208 G CA -0.407 44.731 45.100 0.062 0.000 0.870 208 G HN 0.714 nan 8.290 nan 0.000 0.548 212 T N 3.287 117.873 114.554 0.053 0.000 2.824 212 T HA 0.871 5.528 4.350 0.513 0.000 0.282 212 T C -0.641 174.107 174.700 0.079 0.000 0.993 212 T CA -0.020 62.118 62.100 0.063 0.000 0.967 212 T CB 1.659 70.559 68.868 0.054 0.000 0.960 212 T HN 0.846 nan 8.240 nan 0.000 0.441 213 A N 3.980 126.864 122.820 0.107 0.000 2.273 213 A HA 0.713 5.340 4.320 0.513 0.000 0.315 213 A C -0.531 177.122 177.584 0.116 0.000 1.256 213 A CA -0.678 51.462 52.037 0.171 0.000 0.851 213 A CB 0.197 19.393 19.000 0.326 0.000 1.172 213 A HN 0.683 nan 8.150 nan 0.000 0.508 214 I N 3.441 124.046 120.570 0.058 0.000 2.330 214 I HA 0.279 4.757 4.170 0.513 0.000 0.289 214 I C 0.867 176.942 176.117 -0.070 0.000 1.001 214 I CA -0.076 61.226 61.300 0.003 0.000 1.193 214 I CB 1.063 39.066 38.000 0.005 0.000 1.345 214 I HN 0.725 nan 8.210 nan 0.000 0.461 215 T N 4.830 119.311 114.554 -0.122 0.000 2.897 215 T HA 0.594 5.252 4.350 0.513 0.000 0.294 215 T C 0.472 175.089 174.700 -0.138 0.000 1.004 215 T CA -0.562 61.405 62.100 -0.221 0.000 1.106 215 T CB 1.200 69.900 68.868 -0.281 0.000 0.949 215 T HN 0.433 nan 8.240 nan 0.000 0.520 216 L N 2.435 123.572 121.223 -0.143 0.000 3.141 216 L HA 0.478 5.126 4.340 0.513 0.000 0.267 216 L C 1.565 178.382 176.870 -0.088 0.000 1.281 216 L CA -0.525 54.261 54.840 -0.090 0.000 1.037 216 L CB -0.823 41.196 42.059 -0.067 0.000 1.407 216 L HN 1.205 nan 8.230 nan 0.000 0.566 217 G N 1.451 110.185 108.800 -0.110 0.000 2.556 217 G HA2 -0.305 3.962 3.960 0.513 0.000 0.283 217 G HA3 -0.305 3.962 3.960 0.513 0.000 0.283 217 G C -1.564 173.280 174.900 -0.094 0.000 1.177 217 G CA 0.158 45.202 45.100 -0.093 0.000 0.978 217 G HN 0.305 nan 8.290 nan 0.000 0.554 218 P HA 0.069 nan 4.420 nan 0.000 0.220 218 P C 1.671 178.943 177.300 -0.045 0.000 1.148 218 P CA 1.662 64.732 63.100 -0.051 0.000 0.803 218 P CB -0.087 31.593 31.700 -0.033 0.000 0.782 219 K N -1.137 119.235 120.400 -0.046 0.000 2.283 219 K HA 0.146 4.774 4.320 0.513 0.000 0.202 219 K C 1.313 177.888 176.600 -0.042 0.000 1.048 219 K CA 0.928 57.194 56.287 -0.035 0.000 0.948 219 K CB -0.290 32.191 32.500 -0.032 0.000 0.742 219 K HN 0.258 nan 8.250 nan 0.000 0.458 220 G N 0.278 109.031 108.800 -0.078 0.000 2.250 220 G HA2 -0.124 4.143 3.960 0.513 0.000 0.196 220 G HA3 -0.124 4.143 3.960 0.513 0.000 0.196 220 G C -0.895 173.911 174.900 -0.157 0.000 1.308 220 G CA -0.608 44.431 45.100 -0.102 0.000 1.207 220 G HN 0.365 nan 8.290 nan 0.000 0.505 221 C N -1.295 117.927 119.300 -0.131 0.000 3.314 221 C HA 0.972 5.740 4.460 0.513 0.000 0.344 221 C C -0.616 174.346 174.990 -0.047 0.000 1.461 221 C CA -0.237 58.694 59.018 -0.146 0.000 1.249 221 C CB 1.382 28.927 27.740 -0.323 0.000 1.632 221 C HN 1.593 nan 8.230 nan 0.000 0.452 222 R N 0.558 121.049 120.500 -0.015 0.000 2.604 222 R HA 0.791 5.438 4.340 0.513 0.000 0.281 222 R C -2.111 174.224 176.300 0.059 0.000 1.020 222 R CA -0.669 55.444 56.100 0.022 0.000 0.899 222 R CB 1.402 31.707 30.300 0.009 0.000 1.205 222 R HN 0.904 nan 8.270 nan 0.000 0.450 223 L N 5.660 126.922 121.223 0.065 0.000 2.313 223 L HA 0.535 5.183 4.340 0.513 0.000 0.283 223 L C -0.693 176.207 176.870 0.050 0.000 1.013 223 L CA -0.953 53.931 54.840 0.074 0.000 0.816 223 L CB 1.825 43.931 42.059 0.078 0.000 1.236 223 L HN 0.561 nan 8.230 nan 0.000 0.419 224 I N 3.722 124.321 120.570 0.048 0.000 2.406 224 I HA 0.378 4.856 4.170 0.513 0.000 0.290 224 I C -0.285 175.853 176.117 0.035 0.000 0.999 224 I CA -0.304 61.018 61.300 0.037 0.000 1.124 224 I CB 1.821 39.841 38.000 0.034 0.000 1.289 224 I HN 0.446 nan 8.210 nan 0.000 0.441 225 K N 5.789 126.206 120.400 0.029 0.000 2.502 225 K HA 0.528 5.155 4.320 0.513 0.000 0.254 225 K C 0.060 176.673 176.600 0.021 0.000 0.947 225 K CA -0.278 56.024 56.287 0.025 0.000 0.834 225 K CB 0.819 33.333 32.500 0.023 0.000 1.112 225 K HN 0.784 nan 8.250 nan 0.000 0.427 226 N N 2.083 120.795 118.700 0.020 0.000 1.758 226 N HA -0.380 4.667 4.740 0.513 0.000 0.152 226 N C 0.013 175.532 175.510 0.017 0.000 0.558 226 N CA 2.162 55.222 53.050 0.017 0.000 1.229 226 N CB -0.639 37.857 38.487 0.015 0.000 1.337 226 N HN 0.749 nan 8.380 nan 0.000 0.432 227 E N -0.135 120.074 120.200 0.015 0.000 2.415 227 E HA 0.189 4.847 4.350 0.513 0.000 0.197 227 E C -0.291 176.318 176.600 0.015 0.000 1.007 227 E CA 0.467 56.876 56.400 0.014 0.000 0.890 227 E CB 0.307 30.014 29.700 0.012 0.000 0.891 227 E HN 0.341 nan 8.360 nan 0.000 0.496 228 T N 1.580 116.144 114.554 0.017 0.000 2.799 228 T HA 0.289 4.947 4.350 0.513 0.000 0.296 228 T C -0.188 174.525 174.700 0.021 0.000 0.947 228 T CA -0.279 61.832 62.100 0.018 0.000 1.141 228 T CB 0.990 69.869 68.868 0.018 0.000 0.891 228 T HN -0.135 nan 8.240 nan 0.000 0.533 229 V N 4.736 124.662 119.914 0.020 0.000 2.409 229 V HA 0.344 4.772 4.120 0.513 0.000 0.291 229 V C -0.040 176.069 176.094 0.024 0.000 1.020 229 V CA -0.801 61.512 62.300 0.023 0.000 0.848 229 V CB 1.783 33.617 31.823 0.019 0.000 0.990 229 V HN 0.683 nan 8.190 nan 0.000 0.430 230 V N 4.108 124.040 119.914 0.029 0.000 2.328 230 V HA 0.344 4.771 4.120 0.513 0.000 0.278 230 V C -0.318 175.795 176.094 0.032 0.000 1.021 230 V CA -0.547 61.772 62.300 0.031 0.000 0.838 230 V CB 1.520 33.365 31.823 0.036 0.000 0.999 230 V HN 0.878 nan 8.190 nan 0.000 0.447 231 D N 3.361 123.777 120.400 0.026 0.000 2.264 231 D HA 0.441 5.389 4.640 0.513 0.000 0.250 231 D C -0.417 175.898 176.300 0.026 0.000 1.113 231 D CA 0.122 54.135 54.000 0.021 0.000 0.871 231 D CB 1.744 42.553 40.800 0.015 0.000 1.167 231 D HN 0.321 nan 8.370 nan 0.000 0.447 232 V N 5.382 125.309 119.914 0.021 0.000 2.289 232 V HA 0.318 4.745 4.120 0.513 0.000 0.272 232 V C -2.101 174.000 176.094 0.012 0.000 1.026 232 V CA -1.591 60.723 62.300 0.023 0.000 0.807 232 V CB 0.861 32.700 31.823 0.026 0.000 1.044 232 V HN 0.478 nan 8.190 nan 0.000 0.443 233 P HA 0.176 nan 4.420 nan 0.000 0.272 233 P C 0.177 177.514 177.300 0.063 0.000 1.223 233 P CA 0.099 63.220 63.100 0.036 0.000 0.784 233 P CB 0.827 32.555 31.700 0.048 0.000 0.923 234 S N 1.918 117.645 115.700 0.044 0.000 2.579 234 S HA 0.177 4.955 4.470 0.513 0.000 0.275 234 S C -0.008 174.716 174.600 0.207 0.000 1.345 234 S CA -0.466 57.774 58.200 0.066 0.000 1.031 234 S CB -0.140 63.069 63.200 0.015 0.000 0.892 234 S HN 0.357 nan 8.310 nan 0.000 0.529 235 Y N 1.163 121.441 120.300 -0.036 0.000 2.480 235 Y HA 0.064 4.921 4.550 0.512 0.000 0.338 235 Y C 1.386 177.270 175.900 -0.028 0.000 1.220 235 Y CA -0.442 57.641 58.100 -0.030 0.000 1.430 235 Y CB 0.519 38.956 38.460 -0.039 0.000 1.311 235 Y HN 0.716 nan 8.280 nan 0.000 0.575 236 N N 3.269 121.986 118.700 0.028 0.000 3.103 236 N HA 0.034 5.082 4.740 0.513 0.000 0.305 236 N C -0.943 174.575 175.510 0.012 0.000 1.232 236 N CA -0.290 52.760 53.050 -0.001 0.000 1.190 236 N CB -0.635 37.825 38.487 -0.046 0.000 1.461 236 N HN 0.407 nan 8.380 nan 0.000 0.538 237 V N -0.041 119.898 119.914 0.042 0.000 3.051 237 V HA 0.391 4.819 4.120 0.513 0.000 0.306 237 V C 0.243 176.346 176.094 0.015 0.000 1.083 237 V CA -0.752 61.569 62.300 0.036 0.000 1.104 237 V CB 0.937 32.782 31.823 0.037 0.000 1.027 237 V HN 0.309 nan 8.190 nan 0.000 0.483 238 N N 3.413 122.120 118.700 0.013 0.000 2.699 238 N HA 0.439 5.487 4.740 0.513 0.000 0.232 238 N C -2.662 172.851 175.510 0.005 0.000 1.027 238 N CA -1.240 51.814 53.050 0.006 0.000 0.920 238 N CB 0.901 39.392 38.487 0.006 0.000 1.148 238 N HN 0.671 nan 8.380 nan 0.000 0.509 239 P HA 0.060 nan 4.420 nan 0.000 0.276 239 P C 0.877 178.174 177.300 -0.005 0.000 1.230 239 P CA -0.546 62.551 63.100 -0.004 0.000 0.776 239 P CB 1.531 33.226 31.700 -0.009 0.000 0.888 240 L N 2.087 123.307 121.223 -0.005 0.000 2.068 240 L HA 0.235 4.883 4.340 0.513 0.000 0.204 240 L C 0.249 177.111 176.870 -0.013 0.000 1.076 240 L CA 2.028 56.864 54.840 -0.007 0.000 0.753 240 L CB -0.385 41.672 42.059 -0.004 0.000 0.910 240 L HN 0.369 nan 8.230 nan 0.000 0.439 241 D N -2.071 118.319 120.400 -0.016 0.000 2.861 241 D HA 0.184 5.131 4.640 0.513 0.000 0.216 241 D C 0.106 176.391 176.300 -0.025 0.000 1.323 241 D CA 0.502 54.488 54.000 -0.023 0.000 0.917 241 D CB 1.442 42.222 40.800 -0.032 0.000 1.582 241 D HN 0.172 nan 8.370 nan 0.000 0.576 242 T N -0.465 114.073 114.554 -0.025 0.000 3.122 242 T HA 0.071 4.728 4.350 0.513 0.000 0.250 242 T C 1.445 176.127 174.700 -0.030 0.000 1.067 242 T CA 0.344 62.427 62.100 -0.028 0.000 0.966 242 T CB -0.006 68.844 68.868 -0.030 0.000 1.002 242 T HN 0.247 nan 8.240 nan 0.000 0.542 243 T N 1.964 116.499 114.554 -0.032 0.000 2.699 243 T HA -0.042 4.615 4.350 0.513 0.000 0.268 243 T C 2.057 176.741 174.700 -0.027 0.000 1.036 243 T CA 1.717 63.796 62.100 -0.035 0.000 1.147 243 T CB -0.770 68.067 68.868 -0.052 0.000 0.862 243 T HN 0.626 nan 8.240 nan 0.000 0.446 244 G N 0.019 108.809 108.800 -0.017 0.000 3.042 244 G HA2 0.352 4.620 3.960 0.513 0.000 0.212 244 G HA3 0.352 4.620 3.960 0.513 0.000 0.212 244 G C 1.563 176.467 174.900 0.007 0.000 1.166 244 G CA 0.566 45.671 45.100 0.009 0.000 0.767 244 G HN 0.540 nan 8.290 nan 0.000 0.546 245 A N 0.945 123.759 122.820 -0.009 0.000 1.933 245 A HA 0.130 4.758 4.320 0.513 0.000 0.218 245 A C 2.580 180.177 177.584 0.022 0.000 1.175 245 A CA 2.020 54.051 52.037 -0.009 0.000 0.628 245 A CB -0.716 18.262 19.000 -0.036 0.000 0.814 245 A HN 0.418 nan 8.150 nan 0.000 0.444 246 G N -0.410 108.395 108.800 0.009 0.000 2.402 246 G HA2 -0.179 4.088 3.960 0.513 0.000 0.216 246 G HA3 -0.179 4.088 3.960 0.513 0.000 0.216 246 G C 1.140 176.098 174.900 0.098 0.000 1.162 246 G CA 1.121 46.246 45.100 0.040 0.000 0.777 246 G HN 0.456 nan 8.290 nan 0.000 0.539 247 D N 0.998 121.421 120.400 0.038 0.000 2.149 247 D HA 0.035 4.982 4.640 0.513 0.000 0.201 247 D C 2.811 179.110 176.300 -0.002 0.000 0.972 247 D CA 0.994 55.002 54.000 0.014 0.000 0.835 247 D CB -0.349 40.454 40.800 0.006 0.000 0.966 247 D HN 0.283 nan 8.370 nan 0.000 0.476 248 A N 1.157 123.982 122.820 0.008 0.000 1.883 248 A HA -0.137 4.490 4.320 0.513 0.000 0.217 248 A C 1.248 178.810 177.584 -0.037 0.000 1.186 248 A CA 0.580 52.600 52.037 -0.028 0.000 0.624 248 A CB -0.909 18.075 19.000 -0.026 0.000 0.822 248 A HN 0.236 nan 8.150 nan 0.000 0.444 252 A N 0.046 122.758 122.820 -0.179 0.000 1.908 252 A HA 0.043 4.670 4.320 0.513 0.000 0.218 252 A C 2.031 179.583 177.584 -0.053 0.000 1.181 252 A CA 1.992 53.936 52.037 -0.155 0.000 0.627 252 A CB -0.605 18.094 19.000 -0.501 0.000 0.818 252 A HN 1.096 nan 8.150 nan 0.000 0.445 253 L N -0.303 120.742 121.223 -0.296 0.000 2.027 253 L HA -0.096 4.552 4.340 0.513 0.000 0.206 253 L C 2.383 179.190 176.870 -0.106 0.000 1.074 253 L CA 1.578 56.258 54.840 -0.265 0.000 0.745 253 L CB -0.325 41.444 42.059 -0.482 0.000 0.898 253 L HN 0.419 nan 8.230 nan 0.000 0.433 254 L N -2.054 119.109 121.223 -0.100 0.000 2.027 254 L HA -0.181 4.466 4.340 0.513 0.000 0.206 254 L C 2.431 179.289 176.870 -0.021 0.000 1.074 254 L CA 0.973 55.783 54.840 -0.050 0.000 0.745 254 L CB -0.754 41.275 42.059 -0.049 0.000 0.898 254 L HN 0.089 nan 8.230 nan 0.000 0.433 255 V N 0.491 120.410 119.914 0.008 0.000 2.343 255 V HA -0.222 4.206 4.120 0.513 0.000 0.247 255 V C 2.683 178.764 176.094 -0.022 0.000 1.051 255 V CA 2.036 64.348 62.300 0.019 0.000 1.036 255 V CB -1.303 30.571 31.823 0.085 0.000 0.654 255 V HN 0.575 nan 8.190 nan 0.000 0.451 256 G N -0.011 108.807 108.800 0.031 0.000 2.491 256 G HA2 -0.271 3.996 3.960 0.513 0.000 0.218 256 G HA3 -0.271 3.996 3.960 0.513 0.000 0.218 256 G C 1.585 176.450 174.900 -0.059 0.000 1.180 256 G CA 1.293 46.362 45.100 -0.052 0.000 0.774 256 G HN 0.489 nan 8.290 nan 0.000 0.562 257 I N 0.080 120.632 120.570 -0.031 0.000 2.208 257 I HA -0.152 4.326 4.170 0.513 0.000 0.245 257 I C 2.604 178.701 176.117 -0.034 0.000 1.097 257 I CA 0.698 61.981 61.300 -0.028 0.000 1.363 257 I CB -0.193 37.795 38.000 -0.019 0.000 1.051 257 I HN 0.187 nan 8.210 nan 0.000 0.413 258 L N 0.612 121.813 121.223 -0.036 0.000 2.046 258 L HA -0.193 4.455 4.340 0.513 0.000 0.208 258 L C 2.347 179.186 176.870 -0.053 0.000 1.077 258 L CA 1.929 56.746 54.840 -0.037 0.000 0.747 258 L CB -0.457 41.581 42.059 -0.034 0.000 0.896 258 L HN 0.037 nan 8.230 nan 0.000 0.432 259 K N -0.432 119.920 120.400 -0.080 0.000 2.211 259 K HA 0.166 4.794 4.320 0.513 0.000 0.201 259 K C 0.810 177.354 176.600 -0.094 0.000 1.052 259 K CA 0.244 56.471 56.287 -0.101 0.000 0.973 259 K CB -0.215 32.189 32.500 -0.160 0.000 0.766 259 K HN 0.281 nan 8.250 nan 0.000 0.466 260 L N 1.600 122.769 121.223 -0.091 0.000 2.436 260 L HA 0.057 4.705 4.340 0.513 0.000 0.265 260 L C 1.759 178.601 176.870 -0.047 0.000 1.168 260 L CA -0.135 54.661 54.840 -0.073 0.000 0.815 260 L CB 0.523 42.543 42.059 -0.065 0.000 1.109 260 L HN -0.005 nan 8.230 nan 0.000 0.462 261 K N 1.407 121.784 120.400 -0.039 0.000 1.978 261 K HA -0.063 4.565 4.320 0.513 0.000 0.214 261 K C 0.829 177.417 176.600 -0.020 0.000 1.049 261 K CA 1.394 57.665 56.287 -0.027 0.000 0.939 261 K CB -0.180 32.307 32.500 -0.022 0.000 0.721 261 K HN 0.832 nan 8.250 nan 0.000 0.441 262 G N -0.122 108.668 108.800 -0.017 0.000 2.735 262 G HA2 0.399 4.666 3.960 0.513 0.000 0.301 262 G HA3 0.399 4.666 3.960 0.513 0.000 0.301 262 G C -1.225 173.668 174.900 -0.010 0.000 1.279 262 G CA -0.724 44.370 45.100 -0.011 0.000 1.019 262 G HN 0.020 nan 8.290 nan 0.000 0.497 263 L N 1.908 123.129 121.223 -0.004 0.000 2.376 263 L HA 0.198 4.845 4.340 0.513 0.000 0.250 263 L C 0.292 177.164 176.870 0.004 0.000 1.335 263 L CA -0.587 54.254 54.840 0.000 0.000 1.214 263 L CB -0.688 41.375 42.059 0.006 0.000 1.395 263 L HN 0.396 nan 8.230 nan 0.000 0.424 264 D N 1.853 122.253 120.400 0.000 0.000 2.374 264 D HA 0.009 4.957 4.640 0.513 0.000 0.240 264 D C 1.284 177.592 176.300 0.014 0.000 1.229 264 D CA -0.053 53.950 54.000 0.005 0.000 0.895 264 D CB 0.773 41.573 40.800 -0.001 0.000 1.046 264 D HN 0.375 nan 8.370 nan 0.000 0.498 265 L N 3.542 124.777 121.223 0.020 0.000 2.083 265 L HA -0.179 4.468 4.340 0.513 0.000 0.209 265 L C 2.416 179.308 176.870 0.036 0.000 1.083 265 L CA 0.690 55.548 54.840 0.029 0.000 0.752 265 L CB -0.207 41.870 42.059 0.031 0.000 0.899 265 L HN 0.472 nan 8.230 nan 0.000 0.433 266 L N -0.217 121.026 121.223 0.032 0.000 2.017 266 L HA -0.234 4.414 4.340 0.513 0.000 0.208 266 L C 2.680 179.575 176.870 0.042 0.000 1.073 266 L CA 1.538 56.400 54.840 0.036 0.000 0.745 266 L CB -0.453 41.625 42.059 0.031 0.000 0.894 266 L HN 0.227 nan 8.230 nan 0.000 0.432 267 K N -0.359 120.061 120.400 0.034 0.000 2.057 267 K HA -0.198 4.430 4.320 0.513 0.000 0.206 267 K C 2.003 178.643 176.600 0.067 0.000 1.050 267 K CA 1.094 57.402 56.287 0.036 0.000 0.935 267 K CB -0.240 32.264 32.500 0.006 0.000 0.715 267 K HN 0.060 nan 8.250 nan 0.000 0.439 268 L N 0.843 122.100 121.223 0.057 0.000 2.027 268 L HA -0.048 4.599 4.340 0.513 0.000 0.206 268 L C 2.143 179.073 176.870 0.100 0.000 1.074 268 L CA 2.022 56.912 54.840 0.083 0.000 0.745 268 L CB -1.076 41.007 42.059 0.041 0.000 0.898 268 L HN 0.193 nan 8.230 nan 0.000 0.433 269 G N -0.502 108.343 108.800 0.075 0.000 2.446 269 G HA2 -0.261 4.006 3.960 0.513 0.000 0.217 269 G HA3 -0.261 4.006 3.960 0.513 0.000 0.217 269 G C 1.593 176.521 174.900 0.047 0.000 1.168 269 G CA 0.758 45.903 45.100 0.075 0.000 0.771 269 G HN 0.294 nan 8.290 nan 0.000 0.551 270 K N 0.000 120.427 120.400 0.044 0.000 2.097 270 K HA -0.030 4.598 4.320 0.513 0.000 0.206 270 K C 2.092 178.700 176.600 0.014 0.000 1.049 270 K CA 0.658 56.949 56.287 0.006 0.000 0.933 270 K CB -0.673 31.848 32.500 0.035 0.000 0.717 270 K HN 0.415 nan 8.250 nan 0.000 0.442 271 F N 1.746 121.656 119.950 -0.066 0.000 2.084 271 F HA -0.094 4.742 4.527 0.515 0.000 0.296 271 F C 2.202 177.950 175.800 -0.087 0.000 1.111 271 F CA 1.356 59.310 58.000 -0.077 0.000 1.224 271 F CB -0.552 38.410 39.000 -0.064 0.000 0.991 271 F HN 0.003 nan 8.300 nan 0.000 0.471 272 A N 0.154 122.869 122.820 -0.175 0.000 1.933 272 A HA -0.232 4.395 4.320 0.513 0.000 0.218 272 A C 2.067 179.584 177.584 -0.112 0.000 1.175 272 A CA 1.874 53.763 52.037 -0.247 0.000 0.628 272 A CB -1.176 17.724 19.000 -0.166 0.000 0.814 272 A HN 0.533 nan 8.150 nan 0.000 0.444 273 N N -0.110 118.537 118.700 -0.089 0.000 2.084 273 N HA -0.149 4.898 4.740 0.513 0.000 0.190 273 N C 1.582 176.913 175.510 -0.299 0.000 1.030 273 N CA 1.685 54.639 53.050 -0.159 0.000 0.849 273 N CB -0.432 37.928 38.487 -0.211 0.000 1.012 273 N HN 0.358 nan 8.380 nan 0.000 0.423 274 L N 0.164 121.162 121.223 -0.374 0.000 2.017 274 L HA -0.051 4.596 4.340 0.513 0.000 0.208 274 L C 2.071 178.711 176.870 -0.383 0.000 1.073 274 L CA 1.358 55.943 54.840 -0.425 0.000 0.745 274 L CB -0.745 41.090 42.059 -0.374 0.000 0.894 274 L HN 0.013 nan 8.230 nan 0.000 0.432 275 V N 0.343 119.988 119.914 -0.448 0.000 2.255 275 V HA -0.330 4.097 4.120 0.513 0.000 0.247 275 V C 2.844 178.804 176.094 -0.224 0.000 1.051 275 V CA 1.822 63.887 62.300 -0.392 0.000 1.018 275 V CB -1.524 29.956 31.823 -0.572 0.000 0.641 275 V HN 0.636 nan 8.190 nan 0.000 0.445 276 A N -0.021 122.703 122.820 -0.160 0.000 1.883 276 A HA -0.177 4.451 4.320 0.513 0.000 0.217 276 A C 2.449 179.975 177.584 -0.097 0.000 1.186 276 A CA 2.419 54.411 52.037 -0.075 0.000 0.624 276 A CB -0.951 18.042 19.000 -0.011 0.000 0.822 276 A HN 0.602 nan 8.150 nan 0.000 0.444 277 A N -0.247 122.492 122.820 -0.135 0.000 1.865 277 A HA -0.106 4.522 4.320 0.513 0.000 0.217 277 A C 2.177 179.706 177.584 -0.091 0.000 1.191 277 A CA 1.642 53.617 52.037 -0.102 0.000 0.623 277 A CB -0.703 18.219 19.000 -0.130 0.000 0.826 277 A HN 0.486 nan 8.150 nan 0.000 0.444 278 L N 0.579 121.716 121.223 -0.142 0.000 2.141 278 L HA -0.164 4.483 4.340 0.513 0.000 0.209 278 L C 2.947 179.777 176.870 -0.066 0.000 1.094 278 L CA 1.483 56.255 54.840 -0.112 0.000 0.763 278 L CB -0.576 41.387 42.059 -0.160 0.000 0.908 278 L HN 0.664 nan 8.230 nan 0.000 0.437 279 S N -0.885 114.771 115.700 -0.072 0.000 2.419 279 S HA -0.186 4.591 4.470 0.513 0.000 0.233 279 S C 1.981 176.564 174.600 -0.028 0.000 1.016 279 S CA 1.457 59.632 58.200 -0.043 0.000 0.974 279 S CB -0.873 62.302 63.200 -0.041 0.000 0.786 279 S HN 0.592 nan 8.310 nan 0.000 0.492 280 T N -1.198 113.338 114.554 -0.031 0.000 3.051 280 T HA 0.041 4.698 4.350 0.513 0.000 0.269 280 T C 1.527 176.219 174.700 -0.013 0.000 1.127 280 T CA 0.575 62.662 62.100 -0.022 0.000 1.107 280 T CB -0.333 68.523 68.868 -0.020 0.000 0.898 280 T HN 0.332 nan 8.240 nan 0.000 0.517 281 Q N 0.654 120.449 119.800 -0.009 0.000 2.360 281 Q HA 0.303 4.951 4.340 0.513 0.000 0.202 281 Q C 0.042 176.043 176.000 0.003 0.000 0.915 281 Q CA 0.447 56.251 55.803 0.001 0.000 0.943 281 Q CB 0.376 29.120 28.738 0.010 0.000 1.064 281 Q HN 0.630 nan 8.270 nan 0.000 0.511 282 K N 0.708 121.107 120.400 -0.002 0.000 2.324 282 K HA 0.450 5.077 4.320 0.513 0.000 0.253 282 K C -0.345 176.249 176.600 -0.011 0.000 0.932 282 K CA -0.592 55.697 56.287 0.002 0.000 0.799 282 K CB 2.202 34.710 32.500 0.012 0.000 1.154 282 K HN -0.119 nan 8.250 nan 0.000 0.425 283 R N 0.919 121.407 120.500 -0.019 0.000 2.490 283 R HA 0.437 5.085 4.340 0.513 0.000 0.278 283 R C 0.375 176.623 176.300 -0.086 0.000 1.069 283 R CA 0.358 56.428 56.100 -0.050 0.000 1.080 283 R CB 0.930 31.199 30.300 -0.053 0.000 1.030 283 R HN 0.920 nan 8.270 nan 0.000 0.491 284 G N 0.489 109.211 108.800 -0.130 0.000 2.685 284 G HA2 -0.177 4.091 3.960 0.513 0.000 0.387 284 G HA3 -0.177 4.091 3.960 0.513 0.000 0.387 284 G C 0.373 175.195 174.900 -0.129 0.000 1.324 284 G CA -0.302 44.667 45.100 -0.220 0.000 0.878 284 G HN 0.637 nan 8.290 nan 0.000 0.527 285 A N -1.244 121.470 122.820 -0.177 0.000 2.067 285 A HA 0.231 4.859 4.320 0.513 0.000 0.219 285 A C 0.784 178.496 177.584 0.214 0.000 1.158 285 A CA 1.833 53.845 52.037 -0.042 0.000 0.661 285 A CB -0.201 18.735 19.000 -0.106 0.000 0.801 285 A HN 0.960 nan 8.150 nan 0.000 0.452 286 W N 0.611 121.862 121.300 -0.082 0.000 2.227 286 W HA 0.471 5.486 4.660 0.591 0.000 0.308 286 W C 0.808 177.292 176.519 -0.059 0.000 0.882 286 W CA -0.622 56.684 57.345 -0.065 0.000 1.707 286 W CB -0.351 29.076 29.460 -0.056 0.000 1.782 286 W HN 0.356 nan 8.180 nan 0.000 0.385 287 S N -1.146 114.637 115.700 0.138 0.000 2.539 287 S HA 0.069 4.846 4.470 0.513 0.000 0.221 287 S C 0.600 175.214 174.600 0.023 0.000 0.987 287 S CA -0.117 58.118 58.200 0.059 0.000 0.929 287 S CB -0.118 63.095 63.200 0.022 0.000 0.832 287 S HN 0.036 nan 8.310 nan 0.000 0.492 288 T N 6.278 120.838 114.554 0.011 0.000 2.871 288 T HA 0.210 4.868 4.350 0.513 0.000 0.296 288 T C -2.375 172.311 174.700 -0.023 0.000 0.998 288 T CA -0.501 61.579 62.100 -0.033 0.000 1.162 288 T CB 0.485 69.316 68.868 -0.061 0.000 0.947 288 T HN 0.363 nan 8.240 nan 0.000 0.536 289 P HA 0.137 nan 4.420 nan 0.000 0.272 289 P C -0.088 177.212 177.300 0.001 0.000 1.230 289 P CA -0.478 62.615 63.100 -0.012 0.000 0.788 289 P CB 0.781 32.466 31.700 -0.025 0.000 0.949 290 R N 1.107 121.620 120.500 0.021 0.000 2.539 290 R HA 0.103 4.751 4.340 0.513 0.000 0.275 290 R C 1.749 178.078 176.300 0.049 0.000 1.077 290 R CA -0.465 55.651 56.100 0.027 0.000 1.097 290 R CB 0.407 30.723 30.300 0.027 0.000 1.018 290 R HN 0.541 nan 8.270 nan 0.000 0.483 291 K N 1.958 122.389 120.400 0.051 0.000 2.077 291 K HA -0.283 4.344 4.320 0.513 0.000 0.213 291 K C 1.124 177.767 176.600 0.072 0.000 1.051 291 K CA 2.644 58.974 56.287 0.071 0.000 0.929 291 K CB -0.164 32.364 32.500 0.046 0.000 0.715 291 K HN 0.728 nan 8.250 nan 0.000 0.451 292 D N -0.229 120.202 120.400 0.052 0.000 2.144 292 D HA -0.197 4.750 4.640 0.513 0.000 0.199 292 D C 1.366 177.707 176.300 0.067 0.000 0.984 292 D CA 1.622 55.651 54.000 0.048 0.000 0.834 292 D CB -0.265 40.554 40.800 0.032 0.000 0.955 292 D HN 0.506 nan 8.370 nan 0.000 0.465 293 E N 0.179 120.429 120.200 0.083 0.000 2.072 293 E HA -0.064 4.593 4.350 0.513 0.000 0.191 293 E C 2.259 178.985 176.600 0.211 0.000 0.985 293 E CA 0.621 57.095 56.400 0.123 0.000 0.801 293 E CB -0.189 29.580 29.700 0.114 0.000 0.750 293 E HN 0.335 nan 8.360 nan 0.000 0.452 294 L N 0.492 121.830 121.223 0.191 0.000 2.141 294 L HA -0.153 4.495 4.340 0.513 0.000 0.209 294 L C 2.066 179.107 176.870 0.285 0.000 1.094 294 L CA 0.238 55.234 54.840 0.261 0.000 0.763 294 L CB -0.134 42.045 42.059 0.200 0.000 0.908 294 L HN 0.159 nan 8.230 nan 0.000 0.437 295 L N 0.014 121.338 121.223 0.168 0.000 2.353 295 L HA -0.176 4.471 4.340 0.513 0.000 0.220 295 L C 2.291 179.202 176.870 0.068 0.000 1.133 295 L CA 1.494 56.399 54.840 0.107 0.000 0.798 295 L CB -0.874 41.220 42.059 0.059 0.000 0.922 295 L HN 0.204 nan 8.230 nan 0.000 0.445 296 K N -1.132 119.292 120.400 0.039 0.000 2.504 296 K HA -0.031 4.597 4.320 0.513 0.000 0.195 296 K C -0.247 176.159 176.600 -0.324 0.000 1.036 296 K CA 0.410 56.598 56.287 -0.165 0.000 0.984 296 K CB -0.200 32.130 32.500 -0.284 0.000 0.788 296 K HN 0.219 nan 8.250 nan 0.000 0.488 297 Y N 0.987 121.316 120.300 0.048 0.000 2.429 297 Y HA 0.138 4.995 4.550 0.512 0.000 0.342 297 Y C 1.392 177.327 175.900 0.058 0.000 1.004 297 Y CA -1.028 57.106 58.100 0.056 0.000 1.075 297 Y CB 1.522 40.020 38.460 0.063 0.000 1.214 297 Y HN -0.192 nan 8.280 nan 0.000 0.455 298 K N 1.014 121.532 120.400 0.196 0.000 2.155 298 K HA -0.121 4.507 4.320 0.513 0.000 0.203 298 K C 0.388 177.066 176.600 0.131 0.000 1.052 298 K CA 1.776 58.138 56.287 0.125 0.000 0.948 298 K CB 0.097 32.650 32.500 0.088 0.000 0.728 298 K HN 0.741 nan 8.250 nan 0.000 0.448 299 E N 1.135 121.434 120.200 0.166 0.000 2.265 299 E HA -0.074 4.583 4.350 0.513 0.000 0.196 299 E C 1.807 178.535 176.600 0.213 0.000 0.996 299 E CA 1.428 57.916 56.400 0.147 0.000 0.832 299 E CB -0.159 29.604 29.700 0.104 0.000 0.756 299 E HN 0.540 nan 8.360 nan 0.000 0.491 300 A N 0.290 123.261 122.820 0.253 0.000 1.997 300 A HA 0.053 4.681 4.320 0.513 0.000 0.212 300 A C 1.916 179.547 177.584 0.078 0.000 1.178 300 A CA 0.332 52.560 52.037 0.318 0.000 0.698 300 A CB 0.028 19.253 19.000 0.375 0.000 0.842 300 A HN 0.007 nan 8.150 nan 0.000 0.458 301 R N -0.239 120.309 120.500 0.078 0.000 2.120 301 R HA -0.164 4.483 4.340 0.513 0.000 0.234 301 R C 2.060 178.339 176.300 -0.034 0.000 1.123 301 R CA 1.487 57.597 56.100 0.017 0.000 0.975 301 R CB -0.166 30.154 30.300 0.033 0.000 0.866 301 R HN 0.655 nan 8.270 nan 0.000 0.446 302 E N 0.501 120.683 120.200 -0.031 0.000 2.070 302 E HA -0.170 4.487 4.350 0.513 0.000 0.197 302 E C 1.703 178.218 176.600 -0.141 0.000 1.004 302 E CA 1.606 57.969 56.400 -0.061 0.000 0.805 302 E CB 0.034 29.715 29.700 -0.031 0.000 0.744 302 E HN 0.064 nan 8.360 nan 0.000 0.451 303 V N -0.138 119.613 119.914 -0.271 0.000 2.426 303 V HA -0.066 4.361 4.120 0.513 0.000 0.242 303 V C 2.240 178.115 176.094 -0.365 0.000 1.036 303 V CA 1.276 63.309 62.300 -0.445 0.000 1.044 303 V CB -0.248 30.957 31.823 -1.030 0.000 0.688 303 V HN 0.272 nan 8.190 nan 0.000 0.462 304 L N -0.535 120.499 121.223 -0.317 0.000 2.249 304 L HA 0.338 4.985 4.340 0.513 0.000 0.207 304 L C 1.204 178.015 176.870 -0.097 0.000 1.090 304 L CA 0.663 55.393 54.840 -0.184 0.000 0.802 304 L CB -0.253 41.748 42.059 -0.097 0.000 0.947 304 L HN 0.327 nan 8.230 nan 0.000 0.453 305 A N 0.000 122.774 122.820 -0.076 0.000 2.254 305 A HA 0.000 4.628 4.320 0.513 0.000 0.244 305 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 305 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486