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 3fa3_1_E DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 M N 0.539 120.145 119.600 0.010 0.000 2.318 3 M HA 0.552 5.032 4.480 -0.000 0.000 0.347 3 M C -0.183 176.125 176.300 0.012 0.000 1.175 3 M CA -0.812 54.493 55.300 0.010 0.000 1.075 3 M CB 1.813 34.419 32.600 0.009 0.000 1.614 3 M HN 0.201 nan 8.290 nan 0.000 0.456 4 V N 1.977 121.899 119.914 0.012 0.000 3.096 4 V HA 0.855 4.975 4.120 -0.000 0.000 0.319 4 V C -0.746 175.357 176.094 0.016 0.000 1.103 4 V CA -0.086 62.222 62.300 0.014 0.000 1.016 4 V CB 2.365 34.195 31.823 0.012 0.000 1.090 4 V HN 0.939 nan 8.190 nan 0.000 0.449 5 T N 2.371 116.937 114.554 0.020 0.000 3.291 5 T HA 0.518 4.868 4.350 -0.000 0.000 0.344 5 T C 0.426 175.142 174.700 0.026 0.000 1.293 5 T CA 0.182 62.296 62.100 0.023 0.000 1.108 5 T CB 1.230 70.117 68.868 0.032 0.000 1.231 5 T HN 1.475 nan 8.240 nan 0.000 0.474 6 A N 3.030 125.864 122.820 0.023 0.000 2.225 6 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 6 A C 2.400 180.003 177.584 0.032 0.000 1.164 6 A CA 1.795 53.847 52.037 0.024 0.000 0.710 6 A CB -0.945 18.067 19.000 0.020 0.000 0.780 6 A HN 1.356 nan 8.150 nan 0.000 0.473 7 A N -0.577 122.269 122.820 0.043 0.000 1.908 7 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 7 A C 2.273 179.880 177.584 0.039 0.000 1.181 7 A CA 2.273 54.342 52.037 0.052 0.000 0.627 7 A CB -1.115 17.929 19.000 0.073 0.000 0.818 7 A HN 0.436 nan 8.150 nan 0.000 0.445 8 T N -0.786 113.789 114.554 0.035 0.000 2.867 8 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 8 T C 2.210 176.924 174.700 0.023 0.000 1.057 8 T CA 1.452 63.569 62.100 0.029 0.000 1.136 8 T CB -0.259 68.625 68.868 0.026 0.000 0.874 8 T HN 0.484 nan 8.240 nan 0.000 0.466 9 S N 0.798 116.511 115.700 0.022 0.000 2.355 9 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 9 S C 1.935 176.544 174.600 0.015 0.000 1.031 9 S CA 0.767 58.978 58.200 0.019 0.000 0.993 9 S CB -0.409 62.802 63.200 0.018 0.000 0.859 9 S HN 0.294 nan 8.310 nan 0.000 0.453 10 L N 1.860 123.092 121.223 0.015 0.000 2.027 10 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 10 L C 2.403 179.276 176.870 0.004 0.000 1.074 10 L CA 1.830 56.673 54.840 0.006 0.000 0.745 10 L CB -0.849 41.214 42.059 0.006 0.000 0.898 10 L HN 0.236 nan 8.230 nan 0.000 0.433 11 R N -0.715 119.792 120.500 0.012 0.000 2.113 11 R HA -0.196 4.144 4.340 -0.000 0.000 0.244 11 R C 2.411 178.719 176.300 0.014 0.000 1.142 11 R CA 1.839 57.947 56.100 0.014 0.000 0.953 11 R CB -0.165 30.148 30.300 0.022 0.000 0.860 11 R HN 0.315 nan 8.270 nan 0.000 0.438 12 R N -0.556 119.953 120.500 0.015 0.000 2.115 12 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 12 R C 2.219 178.528 176.300 0.015 0.000 1.111 12 R CA 1.118 57.228 56.100 0.016 0.000 0.976 12 R CB -0.336 29.974 30.300 0.017 0.000 0.870 12 R HN 0.299 nan 8.270 nan 0.000 0.445 13 A N 1.450 124.276 122.820 0.011 0.000 1.877 13 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 13 A C 2.190 179.778 177.584 0.006 0.000 1.186 13 A CA 1.104 53.146 52.037 0.009 0.000 0.620 13 A CB -0.534 18.466 19.000 0.000 0.000 0.822 13 A HN 0.177 nan 8.150 nan 0.000 0.443 14 L N -0.794 120.427 121.223 -0.004 0.000 2.362 14 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 14 L C 2.207 179.082 176.870 0.008 0.000 1.134 14 L CA 0.916 55.750 54.840 -0.011 0.000 0.807 14 L CB -0.331 41.709 42.059 -0.031 0.000 0.927 14 L HN 0.435 nan 8.230 nan 0.000 0.447 15 E N -0.340 119.870 120.200 0.017 0.000 2.347 15 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 15 E C 0.556 177.172 176.600 0.026 0.000 1.008 15 E CA 0.055 56.470 56.400 0.025 0.000 0.852 15 E CB 0.141 29.856 29.700 0.025 0.000 0.783 15 E HN 0.222 nan 8.360 nan 0.000 0.505 16 N N 0.436 119.150 118.700 0.025 0.000 2.426 16 N HA 0.072 4.812 4.740 -0.000 0.000 0.257 16 N C -2.181 173.349 175.510 0.034 0.000 1.002 16 N CA -2.187 50.880 53.050 0.028 0.000 0.942 16 N CB 1.336 39.840 38.487 0.029 0.000 1.112 16 N HN -0.224 nan 8.380 nan 0.000 0.499 17 P HA -0.011 nan 4.420 nan 0.000 0.217 17 P C 0.471 177.798 177.300 0.045 0.000 1.151 17 P CA 0.793 63.914 63.100 0.035 0.000 0.828 17 P CB 0.441 32.158 31.700 0.028 0.000 0.788 18 D N -0.914 119.511 120.400 0.041 0.000 2.311 18 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 18 D C 0.735 177.081 176.300 0.076 0.000 0.972 18 D CA 0.976 55.004 54.000 0.046 0.000 0.887 18 D CB -0.325 40.496 40.800 0.034 0.000 0.915 18 D HN 0.098 nan 8.370 nan 0.000 0.497 19 S N -0.864 114.887 115.700 0.086 0.000 2.610 19 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 19 S C -0.662 174.054 174.600 0.193 0.000 1.274 19 S CA -0.517 57.747 58.200 0.107 0.000 1.023 19 S CB 0.825 64.063 63.200 0.063 0.000 0.962 19 S HN 0.056 nan 8.310 nan 0.000 0.523 20 F N 2.977 122.935 119.950 0.014 0.000 2.574 20 F HA 0.624 5.151 4.527 -0.000 0.000 0.313 20 F C -1.556 174.255 175.800 0.018 0.000 1.130 20 F CA -0.864 57.145 58.000 0.015 0.000 0.936 20 F CB 0.920 39.936 39.000 0.027 0.000 1.219 20 F HN 0.400 nan 8.300 nan 0.000 0.445 21 I N 6.366 126.512 120.570 -0.706 0.000 2.406 21 I HA 0.502 4.671 4.170 -0.000 0.000 0.290 21 I C -1.099 174.667 176.117 -0.585 0.000 0.999 21 I CA -0.944 60.082 61.300 -0.457 0.000 1.124 21 I CB 1.880 39.706 38.000 -0.290 0.000 1.289 21 I HN 0.279 nan 8.210 nan 0.000 0.441 22 V N 5.557 125.316 119.914 -0.259 0.000 2.384 22 V HA 0.745 4.865 4.120 -0.000 0.000 0.287 22 V C -0.014 176.023 176.094 -0.095 0.000 1.020 22 V CA -0.463 61.755 62.300 -0.138 0.000 0.850 22 V CB 1.527 33.452 31.823 0.171 0.000 0.987 22 V HN 0.814 nan 8.190 nan 0.000 0.436 23 A N 8.094 130.792 122.820 -0.203 0.000 2.363 23 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 23 A C -2.771 174.733 177.584 -0.133 0.000 1.237 23 A CA -1.644 50.304 52.037 -0.150 0.000 0.773 23 A CB 1.173 20.111 19.000 -0.104 0.000 1.153 23 A HN 0.551 nan 8.150 nan 0.000 0.473 24 P HA 0.208 nan 4.420 nan 0.000 0.275 24 P C 0.548 177.860 177.300 0.020 0.000 1.227 24 P CA 0.348 63.372 63.100 -0.127 0.000 0.781 24 P CB 1.070 32.434 31.700 -0.560 0.000 0.906 25 G N 2.096 110.981 108.800 0.142 0.000 2.343 25 G HA2 0.434 4.394 3.960 -0.000 0.000 0.254 25 G HA3 0.434 4.394 3.960 -0.000 0.000 0.254 25 G C -0.025 174.958 174.900 0.137 0.000 1.277 25 G CA -0.248 44.983 45.100 0.217 0.000 0.909 25 G HN 0.491 nan 8.290 nan 0.000 0.502 26 V N 1.139 121.094 119.914 0.068 0.000 3.001 26 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 26 V C 0.029 176.156 176.094 0.054 0.000 1.099 26 V CA -0.951 61.370 62.300 0.035 0.000 0.989 26 V CB 1.668 33.455 31.823 -0.061 0.000 1.040 26 V HN 0.963 nan 8.190 nan 0.000 0.434 27 Y N 0.143 120.432 120.300 -0.017 0.000 2.515 27 Y HA 0.614 5.164 4.550 -0.000 0.000 0.267 27 Y C -0.071 175.813 175.900 -0.027 0.000 1.058 27 Y CA 0.095 58.184 58.100 -0.020 0.000 1.231 27 Y CB 0.321 38.798 38.460 0.029 0.000 1.350 27 Y HN 0.773 nan 8.280 nan 0.000 0.554 28 D N -0.437 119.633 120.400 -0.549 0.000 2.825 28 D HA 0.264 4.904 4.640 -0.000 0.000 0.327 28 D C 1.252 177.383 176.300 -0.281 0.000 1.277 28 D CA -0.185 53.614 54.000 -0.335 0.000 0.950 28 D CB 0.741 41.367 40.800 -0.290 0.000 1.438 28 D HN 0.057 nan 8.370 nan 0.000 0.526 29 G N -0.104 108.589 108.800 -0.179 0.000 2.421 29 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 29 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 29 G C 1.619 176.444 174.900 -0.125 0.000 1.171 29 G CA 1.119 46.144 45.100 -0.125 0.000 0.775 29 G HN 0.366 nan 8.290 nan 0.000 0.543 30 L N 1.335 122.473 121.223 -0.143 0.000 1.976 30 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 30 L C 3.348 180.142 176.870 -0.127 0.000 1.071 30 L CA 1.722 56.497 54.840 -0.107 0.000 0.746 30 L CB -0.684 41.330 42.059 -0.075 0.000 0.890 30 L HN 0.353 nan 8.230 nan 0.000 0.432 31 S N 0.152 115.703 115.700 -0.249 0.000 2.407 31 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 31 S C 1.984 176.514 174.600 -0.116 0.000 1.036 31 S CA 1.207 59.283 58.200 -0.207 0.000 1.013 31 S CB -0.728 62.211 63.200 -0.434 0.000 0.820 31 S HN 0.468 nan 8.310 nan 0.000 0.476 32 A N 2.666 125.407 122.820 -0.132 0.000 1.835 32 A HA 0.085 4.405 4.320 -0.000 0.000 0.213 32 A C 2.309 179.878 177.584 -0.025 0.000 1.210 32 A CA 0.708 52.700 52.037 -0.075 0.000 0.605 32 A CB -0.487 18.458 19.000 -0.093 0.000 0.860 32 A HN 0.280 nan 8.150 nan 0.000 0.447 33 R N -0.187 120.295 120.500 -0.030 0.000 2.119 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.246 33 R C 2.076 178.384 176.300 0.014 0.000 1.146 33 R CA 1.582 57.678 56.100 -0.007 0.000 0.962 33 R CB -1.360 28.932 30.300 -0.012 0.000 0.863 33 R HN 0.403 nan 8.270 nan 0.000 0.442 34 V N 0.805 120.726 119.914 0.012 0.000 2.358 34 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 34 V C 2.493 178.639 176.094 0.085 0.000 1.047 34 V CA 1.689 64.011 62.300 0.037 0.000 1.035 34 V CB -0.682 31.159 31.823 0.029 0.000 0.658 34 V HN 0.361 nan 8.190 nan 0.000 0.452 35 A N -0.301 122.577 122.820 0.098 0.000 1.877 35 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 35 A C 2.117 179.842 177.584 0.235 0.000 1.186 35 A CA 1.537 53.694 52.037 0.199 0.000 0.620 35 A CB -0.530 18.537 19.000 0.111 0.000 0.822 35 A HN 0.378 nan 8.150 nan 0.000 0.443 36 L N 0.067 121.364 121.223 0.124 0.000 1.989 36 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 36 L C 2.733 179.643 176.870 0.066 0.000 1.071 36 L CA 2.221 57.119 54.840 0.096 0.000 0.749 36 L CB -1.597 40.492 42.059 0.049 0.000 0.890 36 L HN 0.345 nan 8.230 nan 0.000 0.431 37 S N -0.327 115.401 115.700 0.047 0.000 2.419 37 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 37 S C 1.981 176.583 174.600 0.004 0.000 1.019 37 S CA 1.027 59.238 58.200 0.020 0.000 0.982 37 S CB -0.222 62.988 63.200 0.016 0.000 0.789 37 S HN 0.520 nan 8.310 nan 0.000 0.490 38 A N 0.118 122.954 122.820 0.027 0.000 2.119 38 A HA 0.397 4.717 4.320 -0.000 0.000 0.217 38 A C 1.766 179.227 177.584 -0.205 0.000 1.153 38 A CA 1.256 53.261 52.037 -0.055 0.000 0.692 38 A CB -0.585 18.426 19.000 0.019 0.000 0.799 38 A HN 0.888 nan 8.150 nan 0.000 0.458 39 G N -2.587 106.126 108.800 -0.144 0.000 2.192 39 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.193 39 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.193 39 G C 0.077 174.877 174.900 -0.166 0.000 0.999 39 G CA -0.235 44.768 45.100 -0.162 0.000 0.659 39 G HN 0.300 nan 8.290 nan 0.000 0.503 40 F N 1.759 121.721 119.950 0.020 0.000 2.629 40 F HA 0.227 4.754 4.527 -0.000 0.000 0.369 40 F C 1.391 177.201 175.800 0.018 0.000 1.125 40 F CA 0.756 58.771 58.000 0.026 0.000 1.330 40 F CB 0.609 39.631 39.000 0.037 0.000 1.071 40 F HN -0.008 nan 8.300 nan 0.000 0.595 41 D N 1.819 122.360 120.400 0.234 0.000 2.349 41 D HA 0.279 4.919 4.640 -0.000 0.000 0.214 41 D C 0.340 176.702 176.300 0.104 0.000 1.063 41 D CA 0.437 54.512 54.000 0.125 0.000 0.847 41 D CB 0.480 41.333 40.800 0.088 0.000 0.933 41 D HN 0.463 nan 8.370 nan 0.000 0.513 42 A N 0.178 123.074 122.820 0.127 0.000 2.602 42 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 42 A C -1.721 175.888 177.584 0.041 0.000 1.114 42 A CA -0.591 51.481 52.037 0.058 0.000 0.683 42 A CB 1.286 20.294 19.000 0.014 0.000 1.281 42 A HN 0.050 nan 8.150 nan 0.000 0.416 43 L N 0.468 121.706 121.223 0.024 0.000 2.431 43 L HA 0.451 4.790 4.340 -0.000 0.000 0.266 43 L C -1.557 175.348 176.870 0.059 0.000 0.978 43 L CA -0.594 54.255 54.840 0.015 0.000 0.822 43 L CB 2.260 44.318 42.059 -0.002 0.000 1.310 43 L HN 0.822 nan 8.230 nan 0.000 0.409 44 Y N 4.062 124.321 120.300 -0.067 0.000 2.342 44 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 44 Y C -0.111 175.789 175.900 -0.001 0.000 0.965 44 Y CA -0.852 57.223 58.100 -0.042 0.000 1.159 44 Y CB 1.511 39.917 38.460 -0.088 0.000 1.157 44 Y HN 0.580 nan 8.280 nan 0.000 0.486 45 M N 7.493 126.748 119.600 -0.576 0.000 2.264 45 M HA 0.129 4.608 4.480 -0.000 0.000 0.340 45 M C -0.122 175.695 176.300 -0.805 0.000 1.420 45 M CA -0.006 54.993 55.300 -0.502 0.000 1.254 45 M CB 0.119 32.559 32.600 -0.267 0.000 1.575 45 M HN 0.852 nan 8.290 nan 0.000 0.452 46 T N 3.606 117.818 114.554 -0.569 0.000 2.817 46 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 46 T C 1.357 176.042 174.700 -0.025 0.000 0.958 46 T CA 0.454 62.397 62.100 -0.262 0.000 1.157 46 T CB 0.719 69.611 68.868 0.041 0.000 0.898 46 T HN 0.887 nan 8.240 nan 0.000 0.536 47 G N 3.841 112.675 108.800 0.057 0.000 2.442 47 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 47 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 47 G C 1.789 176.779 174.900 0.151 0.000 1.141 47 G CA 0.816 45.987 45.100 0.118 0.000 0.763 47 G HN 0.994 nan 8.290 nan 0.000 0.554 48 A N 0.893 123.827 122.820 0.189 0.000 1.883 48 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 48 A C 2.712 180.418 177.584 0.203 0.000 1.186 48 A CA 2.292 54.470 52.037 0.236 0.000 0.624 48 A CB -1.127 18.091 19.000 0.363 0.000 0.822 48 A HN 0.542 nan 8.150 nan 0.000 0.444 49 G N -1.502 107.418 108.800 0.199 0.000 2.394 49 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.214 49 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.214 49 G C 1.573 176.541 174.900 0.114 0.000 1.176 49 G CA 1.589 46.750 45.100 0.102 0.000 0.786 49 G HN 0.413 nan 8.290 nan 0.000 0.533 50 T N 1.971 116.612 114.554 0.145 0.000 2.592 50 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 50 T C 2.788 177.536 174.700 0.080 0.000 1.060 50 T CA 2.231 64.394 62.100 0.105 0.000 1.167 50 T CB -0.642 68.267 68.868 0.069 0.000 0.863 50 T HN 0.401 nan 8.240 nan 0.000 0.431 51 A N 1.316 124.205 122.820 0.115 0.000 1.948 51 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 51 A C 2.625 180.276 177.584 0.111 0.000 1.177 51 A CA 2.262 54.389 52.037 0.151 0.000 0.636 51 A CB -1.154 17.939 19.000 0.154 0.000 0.815 51 A HN 0.578 nan 8.150 nan 0.000 0.449 52 A N -1.219 121.637 122.820 0.059 0.000 1.873 52 A HA -0.061 4.258 4.320 -0.000 0.000 0.215 52 A C 2.517 180.103 177.584 0.004 0.000 1.186 52 A CA 2.171 54.209 52.037 0.001 0.000 0.616 52 A CB -0.954 17.995 19.000 -0.085 0.000 0.823 52 A HN 0.566 nan 8.150 nan 0.000 0.442 53 S N -0.900 114.818 115.700 0.030 0.000 2.357 53 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 53 S C 1.902 176.510 174.600 0.014 0.000 1.031 53 S CA 1.501 59.757 58.200 0.092 0.000 0.982 53 S CB -0.378 63.014 63.200 0.320 0.000 0.853 53 S HN 0.253 nan 8.310 nan 0.000 0.458 54 V N 1.137 121.003 119.914 -0.080 0.000 2.453 54 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 54 V C 1.983 177.868 176.094 -0.348 0.000 1.048 54 V CA 1.562 63.689 62.300 -0.288 0.000 1.049 54 V CB -0.555 30.982 31.823 -0.477 0.000 0.672 54 V HN 0.576 nan 8.190 nan 0.000 0.457 55 H N -0.686 118.403 119.070 0.033 0.000 2.874 55 H HA 0.316 4.872 4.556 -0.000 0.000 0.264 55 H C 1.833 177.172 175.328 0.019 0.000 1.007 55 H CA 0.563 56.625 56.048 0.024 0.000 1.207 55 H CB 0.504 30.280 29.762 0.024 0.000 1.487 55 H HN 0.453 nan 8.280 nan 0.000 0.505 56 G N 1.754 110.619 108.800 0.109 0.000 2.314 56 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 56 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 56 G C -0.129 174.811 174.900 0.067 0.000 1.059 56 G CA 0.466 45.604 45.100 0.064 0.000 0.982 56 G HN 0.361 nan 8.290 nan 0.000 0.505 57 Q N -1.150 118.699 119.800 0.082 0.000 2.416 57 Q HA 0.807 5.147 4.340 -0.000 0.000 0.281 57 Q C 0.207 176.245 176.000 0.062 0.000 1.067 57 Q CA 0.273 56.120 55.803 0.073 0.000 0.809 57 Q CB 1.731 30.529 28.738 0.100 0.000 1.418 57 Q HN 1.130 nan 8.270 nan 0.000 0.411 58 A N 0.785 123.634 122.820 0.048 0.000 2.280 58 A HA 0.301 4.621 4.320 -0.000 0.000 0.268 58 A C -0.261 177.369 177.584 0.078 0.000 1.111 58 A CA -0.035 52.033 52.037 0.052 0.000 0.814 58 A CB 0.121 19.145 19.000 0.039 0.000 1.093 58 A HN 0.725 nan 8.150 nan 0.000 0.498 59 D N 0.376 120.835 120.400 0.098 0.000 2.688 59 D HA 0.235 4.875 4.640 -0.000 0.000 0.228 59 D C -0.199 176.161 176.300 0.101 0.000 1.116 59 D CA 0.287 54.361 54.000 0.122 0.000 1.023 59 D CB -0.755 40.143 40.800 0.164 0.000 1.100 59 D HN 0.351 nan 8.370 nan 0.000 0.487 60 L N 1.094 122.367 121.223 0.082 0.000 3.034 60 L HA 0.320 4.660 4.340 -0.000 0.000 0.245 60 L C 1.443 178.352 176.870 0.064 0.000 1.295 60 L CA -0.416 54.462 54.840 0.064 0.000 1.068 60 L CB 0.153 42.239 42.059 0.046 0.000 1.426 60 L HN 0.432 nan 8.230 nan 0.000 0.531 61 G N 0.579 109.431 108.800 0.086 0.000 2.321 61 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 61 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 61 G C 0.737 175.691 174.900 0.090 0.000 1.018 61 G CA 0.612 45.772 45.100 0.099 0.000 0.855 61 G HN 0.524 nan 8.290 nan 0.000 0.507 62 I N -0.637 119.976 120.570 0.072 0.000 3.059 62 I HA 0.049 4.219 4.170 -0.000 0.000 0.270 62 I C 1.538 177.666 176.117 0.018 0.000 1.238 62 I CA 0.065 61.375 61.300 0.016 0.000 1.478 62 I CB 0.161 38.148 38.000 -0.021 0.000 1.097 62 I HN 0.323 nan 8.210 nan 0.000 0.455 63 C N 0.971 120.338 119.300 0.113 0.000 2.527 63 C HA 0.303 4.763 4.460 -0.000 0.000 0.396 63 C C 1.021 176.051 174.990 0.067 0.000 1.289 63 C CA -0.147 58.958 59.018 0.146 0.000 2.047 63 C CB 0.493 28.336 27.740 0.173 0.000 2.568 63 C HN 0.221 nan 8.230 nan 0.000 0.573 64 T N 2.165 116.710 114.554 -0.015 0.000 2.927 64 T HA 0.234 4.584 4.350 -0.000 0.000 0.281 64 T C 1.083 175.533 174.700 -0.416 0.000 0.998 64 T CA -0.547 61.464 62.100 -0.147 0.000 1.019 64 T CB 0.942 69.772 68.868 -0.062 0.000 1.061 64 T HN 0.600 nan 8.240 nan 0.000 0.518 65 L N 3.791 124.620 121.223 -0.656 0.000 1.978 65 L HA -0.201 4.139 4.340 -0.000 0.000 0.218 65 L C 1.935 178.631 176.870 -0.290 0.000 1.075 65 L CA 2.216 56.626 54.840 -0.718 0.000 0.767 65 L CB -1.234 40.564 42.059 -0.435 0.000 0.890 65 L HN 0.691 nan 8.230 nan 0.000 0.434 66 N N 0.159 118.760 118.700 -0.166 0.000 2.096 66 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 66 N C 1.512 176.976 175.510 -0.077 0.000 1.017 66 N CA 1.856 54.854 53.050 -0.086 0.000 0.870 66 N CB -0.735 37.721 38.487 -0.052 0.000 1.024 66 N HN 0.518 nan 8.380 nan 0.000 0.434 67 D N -0.342 120.010 120.400 -0.079 0.000 2.097 67 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 67 D C 1.863 178.127 176.300 -0.060 0.000 0.989 67 D CA 0.988 54.963 54.000 -0.042 0.000 0.827 67 D CB -0.081 40.740 40.800 0.035 0.000 0.966 67 D HN 0.244 nan 8.370 nan 0.000 0.456 68 M N -0.158 119.395 119.600 -0.078 0.000 2.216 68 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 68 M C 2.144 178.419 176.300 -0.042 0.000 1.080 68 M CA 0.576 55.861 55.300 -0.025 0.000 1.153 68 M CB -0.736 31.887 32.600 0.037 0.000 1.356 68 M HN -0.032 nan 8.290 nan 0.000 0.432 69 R N 1.013 121.515 120.500 0.003 0.000 2.083 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 69 R C 1.992 178.224 176.300 -0.112 0.000 1.137 69 R CA 1.952 58.033 56.100 -0.032 0.000 0.951 69 R CB -0.523 29.817 30.300 0.066 0.000 0.851 69 R HN 0.315 nan 8.270 nan 0.000 0.434 70 A N 1.240 124.013 122.820 -0.078 0.000 1.873 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 70 A C 2.044 179.569 177.584 -0.098 0.000 1.193 70 A CA 2.104 54.094 52.037 -0.078 0.000 0.629 70 A CB -0.904 18.059 19.000 -0.062 0.000 0.826 70 A HN 0.514 nan 8.150 nan 0.000 0.447 71 N N -0.257 118.382 118.700 -0.101 0.000 2.080 71 N HA -0.045 4.695 4.740 -0.000 0.000 0.189 71 N C 1.839 177.267 175.510 -0.136 0.000 1.036 71 N CA 1.971 54.959 53.050 -0.102 0.000 0.846 71 N CB -0.484 37.956 38.487 -0.079 0.000 1.015 71 N HN 0.381 nan 8.380 nan 0.000 0.423 72 A N 0.510 123.214 122.820 -0.193 0.000 1.971 72 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 72 A C 2.139 179.582 177.584 -0.235 0.000 1.182 72 A CA 2.108 53.977 52.037 -0.280 0.000 0.649 72 A CB -0.839 17.828 19.000 -0.554 0.000 0.818 72 A HN 0.613 nan 8.150 nan 0.000 0.458 73 E N -0.828 119.254 120.200 -0.196 0.000 2.046 73 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 73 E C 2.080 178.619 176.600 -0.102 0.000 0.982 73 E CA 1.512 57.828 56.400 -0.139 0.000 0.800 73 E CB -0.202 29.434 29.700 -0.106 0.000 0.756 73 E HN 0.715 nan 8.360 nan 0.000 0.449 74 M N 0.463 120.006 119.600 -0.094 0.000 2.117 74 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 74 M C 1.844 178.097 176.300 -0.078 0.000 1.065 74 M CA 1.662 56.916 55.300 -0.076 0.000 1.114 74 M CB -0.670 31.889 32.600 -0.069 0.000 1.361 74 M HN 0.113 nan 8.290 nan 0.000 0.408 75 I N 0.245 120.758 120.570 -0.094 0.000 2.208 75 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 75 I C 2.164 178.237 176.117 -0.074 0.000 1.097 75 I CA 1.571 62.818 61.300 -0.089 0.000 1.363 75 I CB -0.748 37.189 38.000 -0.105 0.000 1.051 75 I HN 0.418 nan 8.210 nan 0.000 0.413 76 S N 0.352 116.001 115.700 -0.084 0.000 2.474 76 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 76 S C 1.396 175.969 174.600 -0.045 0.000 0.997 76 S CA 0.818 58.979 58.200 -0.065 0.000 0.949 76 S CB -0.210 62.942 63.200 -0.081 0.000 0.766 76 S HN 0.432 nan 8.310 nan 0.000 0.517 77 N N 0.466 119.137 118.700 -0.048 0.000 2.214 77 N HA 0.296 5.036 4.740 -0.000 0.000 0.214 77 N C 0.929 176.421 175.510 -0.031 0.000 1.132 77 N CA 0.046 53.074 53.050 -0.036 0.000 0.856 77 N CB 0.292 38.756 38.487 -0.037 0.000 1.020 77 N HN 0.352 nan 8.380 nan 0.000 0.509 78 I N -0.276 120.274 120.570 -0.033 0.000 2.193 78 I HA -0.115 4.054 4.170 -0.000 0.000 0.240 78 I C 1.135 177.243 176.117 -0.015 0.000 1.084 78 I CA 1.055 62.340 61.300 -0.026 0.000 1.365 78 I CB 0.078 38.061 38.000 -0.028 0.000 1.064 78 I HN -0.057 nan 8.210 nan 0.000 0.410 79 S N 0.831 116.525 115.700 -0.010 0.000 2.622 79 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 79 S C -1.872 172.726 174.600 -0.002 0.000 1.197 79 S CA -1.609 56.590 58.200 -0.002 0.000 1.146 79 S CB 0.676 63.880 63.200 0.007 0.000 1.007 79 S HN -0.131 nan 8.310 nan 0.000 0.478 80 P HA -0.095 nan 4.420 nan 0.000 0.221 80 P C 1.386 178.688 177.300 0.002 0.000 1.145 80 P CA 0.955 64.053 63.100 -0.004 0.000 0.795 80 P CB 0.001 31.699 31.700 -0.004 0.000 0.775 81 S N -2.941 112.762 115.700 0.006 0.000 2.527 81 S HA 0.027 4.497 4.470 -0.000 0.000 0.222 81 S C 0.828 175.437 174.600 0.015 0.000 0.985 81 S CA 0.185 58.391 58.200 0.010 0.000 0.921 81 S CB -1.202 62.005 63.200 0.011 0.000 0.772 81 S HN 0.002 nan 8.310 nan 0.000 0.529 82 T N 5.103 119.666 114.554 0.015 0.000 2.728 82 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 82 T C -2.812 171.899 174.700 0.019 0.000 0.940 82 T CA -1.302 60.812 62.100 0.023 0.000 1.013 82 T CB 1.207 70.093 68.868 0.030 0.000 0.912 82 T HN 0.193 nan 8.240 nan 0.000 0.484 83 P HA 0.262 nan 4.420 nan 0.000 0.268 83 P C -0.991 176.322 177.300 0.021 0.000 1.204 83 P CA -0.352 62.761 63.100 0.021 0.000 0.768 83 P CB 0.519 32.230 31.700 0.018 0.000 0.842 84 V N 5.167 125.094 119.914 0.021 0.000 2.443 84 V HA 0.339 4.459 4.120 -0.000 0.000 0.293 84 V C 0.209 176.331 176.094 0.047 0.000 1.021 84 V CA -0.484 61.825 62.300 0.014 0.000 0.848 84 V CB 1.426 33.235 31.823 -0.023 0.000 0.998 84 V HN 0.399 nan 8.190 nan 0.000 0.424 85 I N 4.264 124.886 120.570 0.086 0.000 2.325 85 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 85 I C 0.511 176.734 176.117 0.176 0.000 1.019 85 I CA -0.133 61.270 61.300 0.171 0.000 1.302 85 I CB 1.459 39.591 38.000 0.221 0.000 1.401 85 I HN 0.687 nan 8.210 nan 0.000 0.485 86 A N 5.354 128.293 122.820 0.199 0.000 2.318 86 A HA 0.345 4.664 4.320 -0.000 0.000 0.317 86 A C -0.521 177.128 177.584 0.107 0.000 1.159 86 A CA -0.665 51.419 52.037 0.077 0.000 0.799 86 A CB 0.906 19.899 19.000 -0.011 0.000 1.194 86 A HN 0.680 nan 8.150 nan 0.000 0.479 87 D N 2.130 122.473 120.400 -0.095 0.000 2.488 87 D HA 0.307 4.947 4.640 -0.000 0.000 0.238 87 D C 0.645 176.935 176.300 -0.017 0.000 1.138 87 D CA 1.108 54.925 54.000 -0.306 0.000 0.873 87 D CB 1.010 41.773 40.800 -0.060 0.000 1.183 87 D HN 0.570 nan 8.370 nan 0.000 0.458 88 A N 3.761 126.538 122.820 -0.072 0.000 2.605 88 A HA 0.188 4.508 4.320 -0.000 0.000 0.292 88 A C 0.817 178.333 177.584 -0.113 0.000 1.055 88 A CA -0.089 52.009 52.037 0.103 0.000 0.969 88 A CB 0.228 19.286 19.000 0.097 0.000 1.236 88 A HN 0.659 nan 8.150 nan 0.000 0.534 89 D N 0.251 120.615 120.400 -0.061 0.000 3.750 89 D HA -0.273 4.367 4.640 -0.000 0.000 0.149 89 D C 1.333 177.546 176.300 -0.145 0.000 0.867 89 D CA 2.981 56.931 54.000 -0.084 0.000 1.010 89 D CB -1.031 39.717 40.800 -0.087 0.000 0.462 89 D HN 0.722 nan 8.370 nan 0.000 0.436 90 T N -2.264 112.123 114.554 -0.279 0.000 3.069 90 T HA 0.465 4.815 4.350 -0.000 0.000 0.252 90 T C 1.316 175.847 174.700 -0.282 0.000 1.053 90 T CA 1.112 63.100 62.100 -0.186 0.000 0.964 90 T CB 0.660 69.459 68.868 -0.114 0.000 1.005 90 T HN 1.145 nan 8.240 nan 0.000 0.532 91 G N 1.129 109.569 108.800 -0.599 0.000 2.157 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.239 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.239 91 G C 0.438 175.109 174.900 -0.382 0.000 0.982 91 G CA -0.055 44.759 45.100 -0.477 0.000 0.650 91 G HN 0.666 nan 8.290 nan 0.000 0.527 92 Y N -2.345 117.944 120.300 -0.018 0.000 4.841 92 Y HA -0.111 4.439 4.550 -0.000 0.000 0.242 92 Y C 1.802 177.695 175.900 -0.011 0.000 1.002 92 Y CA 1.851 59.941 58.100 -0.017 0.000 2.011 92 Y CB -1.486 36.952 38.460 -0.037 0.000 1.554 92 Y HN 1.883 nan 8.280 nan 0.000 0.618 93 G N -1.257 107.559 108.800 0.026 0.000 2.534 93 G HA2 0.429 4.389 3.960 -0.000 0.000 0.142 93 G HA3 0.429 4.389 3.960 -0.000 0.000 0.142 93 G C 0.113 175.017 174.900 0.006 0.000 1.178 93 G CA -0.143 44.974 45.100 0.028 0.000 1.037 93 G HN 0.681 nan 8.290 nan 0.000 0.474 94 G N -0.152 108.654 108.800 0.011 0.000 2.531 94 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 94 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 94 G C -0.993 173.908 174.900 0.001 0.000 1.382 94 G CA -0.025 45.078 45.100 0.004 0.000 1.045 94 G HN 0.416 nan 8.290 nan 0.000 0.533 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.961 179.261 177.300 0.001 0.000 1.154 95 P CA 1.142 64.240 63.100 -0.003 0.000 0.872 95 P CB 0.057 31.754 31.700 -0.005 0.000 0.790 96 I N -2.147 118.425 120.570 0.004 0.000 2.127 96 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 96 I C 2.395 178.517 176.117 0.007 0.000 1.075 96 I CA 1.533 62.837 61.300 0.006 0.000 1.334 96 I CB -0.483 37.522 38.000 0.007 0.000 1.040 96 I HN -0.052 nan 8.210 nan 0.000 0.405 97 M N -0.406 119.202 119.600 0.014 0.000 2.200 97 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 97 M C 2.452 178.759 176.300 0.011 0.000 1.066 97 M CA 1.327 56.643 55.300 0.026 0.000 1.127 97 M CB -0.713 31.920 32.600 0.054 0.000 1.379 97 M HN 0.116 nan 8.290 nan 0.000 0.420 98 V N 0.600 120.512 119.914 -0.003 0.000 2.407 98 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 98 V C 2.675 178.757 176.094 -0.021 0.000 1.055 98 V CA 1.782 64.070 62.300 -0.019 0.000 1.049 98 V CB -1.243 30.576 31.823 -0.006 0.000 0.662 98 V HN 0.469 nan 8.190 nan 0.000 0.455 99 A N 0.356 123.172 122.820 -0.007 0.000 1.902 99 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 99 A C 2.355 179.924 177.584 -0.025 0.000 1.181 99 A CA 1.538 53.573 52.037 -0.003 0.000 0.623 99 A CB -0.429 18.575 19.000 0.006 0.000 0.818 99 A HN 0.522 nan 8.150 nan 0.000 0.443 100 R N -0.526 119.959 120.500 -0.025 0.000 2.115 100 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 100 R C 2.091 178.346 176.300 -0.075 0.000 1.111 100 R CA 1.670 57.752 56.100 -0.030 0.000 0.976 100 R CB -1.056 29.236 30.300 -0.013 0.000 0.870 100 R HN 0.558 nan 8.270 nan 0.000 0.445 101 T N 0.923 115.393 114.554 -0.139 0.000 2.643 101 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 101 T C 1.974 176.351 174.700 -0.538 0.000 1.045 101 T CA 2.008 63.885 62.100 -0.372 0.000 1.155 101 T CB -0.513 68.101 68.868 -0.423 0.000 0.863 101 T HN 0.271 nan 8.240 nan 0.000 0.420 102 T N 2.021 116.337 114.554 -0.395 0.000 2.737 102 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 102 T C 1.952 176.617 174.700 -0.058 0.000 1.040 102 T CA 1.487 63.458 62.100 -0.215 0.000 1.142 102 T CB -0.315 68.624 68.868 0.118 0.000 0.861 102 T HN 0.518 nan 8.240 nan 0.000 0.456 103 E N 0.581 120.758 120.200 -0.039 0.000 2.076 103 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 103 E C 2.509 179.127 176.600 0.029 0.000 0.979 103 E CA 0.695 57.102 56.400 0.012 0.000 0.807 103 E CB -0.006 29.699 29.700 0.009 0.000 0.761 103 E HN 0.523 nan 8.360 nan 0.000 0.454 104 Q N -0.735 119.080 119.800 0.026 0.000 2.245 104 Q HA -0.092 4.247 4.340 -0.000 0.000 0.201 104 Q C 1.453 177.547 176.000 0.157 0.000 0.955 104 Q CA 0.642 56.489 55.803 0.074 0.000 0.870 104 Q CB 0.134 28.916 28.738 0.074 0.000 0.945 104 Q HN 0.304 nan 8.270 nan 0.000 0.461 105 Y N 0.385 120.603 120.300 -0.137 0.000 2.293 105 Y HA -0.130 4.419 4.550 -0.000 0.000 0.291 105 Y C 2.465 178.337 175.900 -0.045 0.000 1.137 105 Y CA 0.817 58.832 58.100 -0.141 0.000 1.202 105 Y CB -0.102 38.160 38.460 -0.331 0.000 0.990 105 Y HN 0.034 nan 8.280 nan 0.000 0.537 106 S N -0.585 115.206 115.700 0.151 0.000 2.362 106 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 106 S C 2.043 176.683 174.600 0.067 0.000 1.032 106 S CA 0.849 59.120 58.200 0.118 0.000 0.973 106 S CB -0.206 63.065 63.200 0.119 0.000 0.849 106 S HN 0.316 nan 8.310 nan 0.000 0.465 107 R N 1.437 121.968 120.500 0.052 0.000 2.103 107 R HA -0.025 4.315 4.340 -0.000 0.000 0.242 107 R C 2.248 178.554 176.300 0.009 0.000 1.142 107 R CA 1.548 57.665 56.100 0.028 0.000 0.960 107 R CB -0.403 29.910 30.300 0.022 0.000 0.858 107 R HN 0.220 nan 8.270 nan 0.000 0.439 108 S N -1.094 114.604 115.700 -0.004 0.000 2.547 108 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 108 S C 1.190 175.764 174.600 -0.043 0.000 0.980 108 S CA 0.928 59.102 58.200 -0.043 0.000 0.941 108 S CB 0.437 63.574 63.200 -0.105 0.000 0.763 108 S HN 0.721 nan 8.310 nan 0.000 0.532 109 G N 0.515 109.307 108.800 -0.013 0.000 2.157 109 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 109 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 109 G C 0.162 175.058 174.900 -0.005 0.000 0.982 109 G CA -0.026 45.071 45.100 -0.006 0.000 0.650 109 G HN 0.393 nan 8.290 nan 0.000 0.527 110 V N 1.030 120.934 119.914 -0.016 0.000 2.599 110 V HA 0.379 4.499 4.120 -0.000 0.000 0.300 110 V C 1.847 177.995 176.094 0.090 0.000 1.034 110 V CA 1.145 63.444 62.300 -0.002 0.000 1.115 110 V CB 1.063 32.844 31.823 -0.071 0.000 0.934 110 V HN 0.862 nan 8.190 nan 0.000 0.485 111 A N 4.319 127.187 122.820 0.080 0.000 1.898 111 A HA 0.558 4.878 4.320 -0.000 0.000 0.214 111 A C 1.031 178.694 177.584 0.132 0.000 1.183 111 A CA 1.267 53.357 52.037 0.089 0.000 0.622 111 A CB -0.015 19.018 19.000 0.054 0.000 0.824 111 A HN 1.302 nan 8.150 nan 0.000 0.444 112 A N -1.784 121.144 122.820 0.181 0.000 2.609 112 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 112 A C -0.962 176.846 177.584 0.374 0.000 1.096 112 A CA -0.312 51.840 52.037 0.191 0.000 0.684 112 A CB 0.564 19.613 19.000 0.082 0.000 1.282 112 A HN 1.246 nan 8.150 nan 0.000 0.412 113 F N -1.228 118.839 119.950 0.196 0.000 2.645 113 F HA 0.802 5.329 4.527 -0.000 0.000 0.310 113 F C -0.693 175.244 175.800 0.229 0.000 1.102 113 F CA -0.864 57.270 58.000 0.222 0.000 0.952 113 F CB 0.902 40.091 39.000 0.315 0.000 1.326 113 F HN 0.885 nan 8.300 nan 0.000 0.456 114 H N 0.483 119.762 119.070 0.350 0.000 2.499 114 H HA 0.844 5.400 4.556 -0.000 0.000 0.340 114 H C -1.488 173.982 175.328 0.237 0.000 1.148 114 H CA -1.249 54.951 56.048 0.253 0.000 1.215 114 H CB 2.060 32.048 29.762 0.378 0.000 1.529 114 H HN 0.814 nan 8.280 nan 0.000 0.510 115 I N 2.676 123.417 120.570 0.285 0.000 2.499 115 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 115 I C -0.142 176.106 176.117 0.218 0.000 1.048 115 I CA -0.707 60.709 61.300 0.193 0.000 1.062 115 I CB 1.741 39.833 38.000 0.154 0.000 1.238 115 I HN 0.844 nan 8.210 nan 0.000 0.426 116 E N 4.922 125.201 120.200 0.131 0.000 2.664 116 E HA 0.336 4.686 4.350 -0.000 0.000 0.245 116 E C -0.949 175.656 176.600 0.009 0.000 1.016 116 E CA -0.535 55.878 56.400 0.022 0.000 0.963 116 E CB 1.144 30.799 29.700 -0.074 0.000 1.360 116 E HN 0.561 nan 8.360 nan 0.000 0.472 117 D N -0.665 119.604 120.400 -0.219 0.000 2.696 117 D HA 0.096 4.736 4.640 -0.000 0.000 0.269 117 D C -0.105 176.117 176.300 -0.130 0.000 1.319 117 D CA -0.323 53.517 54.000 -0.266 0.000 0.826 117 D CB 0.122 40.447 40.800 -0.791 0.000 1.086 117 D HN 0.286 nan 8.370 nan 0.000 0.481 118 Q N 0.138 119.893 119.800 -0.075 0.000 2.222 118 Q HA 0.404 4.743 4.340 -0.000 0.000 0.211 118 Q C 0.709 176.698 176.000 -0.018 0.000 1.013 118 Q CA -1.042 54.735 55.803 -0.043 0.000 0.993 118 Q CB 1.753 30.471 28.738 -0.033 0.000 1.151 118 Q HN 0.213 nan 8.270 nan 0.000 0.544 119 V N -1.326 118.585 119.914 -0.006 0.000 3.237 119 V HA -0.062 4.058 4.120 -0.000 0.000 0.305 119 V C 1.147 177.242 176.094 0.001 0.000 1.096 119 V CA -0.134 62.167 62.300 0.003 0.000 1.130 119 V CB 0.626 32.454 31.823 0.008 0.000 1.048 119 V HN 0.832 nan 8.190 nan 0.000 0.484 120 Q N 0.833 120.636 119.800 0.005 0.000 2.234 120 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 120 Q C 1.225 177.241 176.000 0.027 0.000 0.980 120 Q CA 1.775 57.582 55.803 0.007 0.000 0.869 120 Q CB -0.191 28.560 28.738 0.021 0.000 0.912 120 Q HN 1.080 nan 8.270 nan 0.000 0.436 121 T N 0.204 114.774 114.554 0.027 0.000 3.945 121 T HA 0.276 4.626 4.350 -0.000 0.000 0.306 121 T C -0.312 174.406 174.700 0.030 0.000 1.475 121 T CA -0.785 61.336 62.100 0.034 0.000 1.177 121 T CB 0.020 68.904 68.868 0.027 0.000 1.272 121 T HN 0.056 nan 8.240 nan 0.000 0.930 122 K N 1.241 121.662 120.400 0.035 0.000 2.155 122 K HA 0.583 4.903 4.320 -0.000 0.000 0.237 122 K C 0.045 176.672 176.600 0.045 0.000 1.040 122 K CA -0.978 55.327 56.287 0.030 0.000 0.912 122 K CB 0.816 33.330 32.500 0.023 0.000 1.137 122 K HN 0.458 nan 8.250 nan 0.000 0.498 123 R N -0.785 119.742 120.500 0.045 0.000 2.771 123 R HA 0.369 4.709 4.340 -0.000 0.000 0.274 123 R C -1.066 175.281 176.300 0.078 0.000 0.987 123 R CA -0.974 55.162 56.100 0.059 0.000 0.908 123 R CB 1.545 31.870 30.300 0.042 0.000 1.213 123 R HN 0.932 nan 8.270 nan 0.000 0.468 124 C N 2.252 121.618 119.300 0.109 0.000 2.597 124 C HA 0.204 4.663 4.460 -0.000 0.000 0.412 124 C C 1.818 176.883 174.990 0.125 0.000 1.348 124 C CA 0.766 59.872 59.018 0.147 0.000 1.769 124 C CB -0.199 27.660 27.740 0.199 0.000 2.641 124 C HN 0.936 nan 8.230 nan 0.000 0.612 125 G N 2.183 111.060 108.800 0.127 0.000 2.623 125 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 125 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 125 G C 1.254 176.127 174.900 -0.045 0.000 1.138 125 G CA 0.165 45.274 45.100 0.014 0.000 0.794 125 G HN 0.973 nan 8.290 nan 0.000 0.535 126 H N 0.152 119.253 119.070 0.051 0.000 2.553 126 H HA 0.178 4.734 4.556 -0.000 0.000 0.269 126 H C 0.676 176.041 175.328 0.060 0.000 1.011 126 H CA -0.008 56.076 56.048 0.061 0.000 1.150 126 H CB 0.152 29.967 29.762 0.088 0.000 1.339 126 H HN 0.282 nan 8.280 nan 0.000 0.604 127 L N -0.167 121.142 121.223 0.142 0.000 2.448 127 L HA 0.545 4.885 4.340 -0.000 0.000 0.258 127 L C 0.823 177.719 176.870 0.044 0.000 1.104 127 L CA -0.933 53.959 54.840 0.087 0.000 0.800 127 L CB 0.615 42.721 42.059 0.078 0.000 1.241 127 L HN -0.086 nan 8.230 nan 0.000 0.472 128 A N -0.445 122.395 122.820 0.033 0.000 2.248 128 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 128 A C 0.896 178.483 177.584 0.006 0.000 1.101 128 A CA 0.016 52.061 52.037 0.013 0.000 0.875 128 A CB 0.374 19.382 19.000 0.013 0.000 1.207 128 A HN 1.183 nan 8.150 nan 0.000 0.504 129 G N -0.477 108.319 108.800 -0.007 0.000 2.176 129 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 129 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 129 G C 0.052 174.944 174.900 -0.014 0.000 1.024 129 G CA 0.679 45.772 45.100 -0.012 0.000 0.755 129 G HN 0.808 nan 8.290 nan 0.000 0.507 130 K N 0.016 120.404 120.400 -0.020 0.000 2.270 130 K HA 0.486 4.806 4.320 -0.000 0.000 0.276 130 K C 0.591 177.179 176.600 -0.021 0.000 1.023 130 K CA -0.409 55.868 56.287 -0.017 0.000 0.955 130 K CB 0.973 33.459 32.500 -0.023 0.000 0.975 130 K HN 0.151 nan 8.250 nan 0.000 0.471 131 I N 3.888 124.452 120.570 -0.010 0.000 2.377 131 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 131 I C 0.252 176.371 176.117 0.003 0.000 0.987 131 I CA -0.537 60.761 61.300 -0.003 0.000 1.185 131 I CB 0.517 38.518 38.000 0.002 0.000 1.341 131 I HN 0.496 nan 8.210 nan 0.000 0.455 132 L N 5.454 126.693 121.223 0.025 0.000 2.347 132 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 132 L C -0.165 176.718 176.870 0.022 0.000 1.019 132 L CA -1.004 53.852 54.840 0.026 0.000 0.806 132 L CB 2.246 44.361 42.059 0.093 0.000 1.339 132 L HN 0.458 nan 8.230 nan 0.000 0.463 133 V N -2.541 117.373 119.914 -0.001 0.000 2.960 133 V HA 0.412 4.532 4.120 -0.000 0.000 0.315 133 V C -0.620 175.471 176.094 -0.006 0.000 1.087 133 V CA -1.069 61.238 62.300 0.010 0.000 0.982 133 V CB 1.790 33.628 31.823 0.024 0.000 1.039 133 V HN 0.828 nan 8.190 nan 0.000 0.437 134 D N 0.976 121.377 120.400 0.002 0.000 2.419 134 D HA -0.034 4.606 4.640 -0.000 0.000 0.236 134 D C 0.954 177.258 176.300 0.007 0.000 1.165 134 D CA 0.434 54.422 54.000 -0.019 0.000 0.882 134 D CB 1.275 42.071 40.800 -0.008 0.000 1.201 134 D HN 0.647 nan 8.370 nan 0.000 0.443 135 T N 1.419 115.961 114.554 -0.020 0.000 2.620 135 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 135 T C 1.128 175.880 174.700 0.087 0.000 1.044 135 T CA 1.943 64.075 62.100 0.053 0.000 1.161 135 T CB -0.290 68.580 68.868 0.005 0.000 0.862 135 T HN 0.505 nan 8.240 nan 0.000 0.438 136 D N 0.739 121.158 120.400 0.032 0.000 2.116 136 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 136 D C 2.323 178.638 176.300 0.025 0.000 0.998 136 D CA 1.501 55.510 54.000 0.015 0.000 0.836 136 D CB -0.731 40.070 40.800 0.001 0.000 0.951 136 D HN 0.376 nan 8.370 nan 0.000 0.449 137 T N 0.166 114.748 114.554 0.047 0.000 2.857 137 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 137 T C 1.707 176.457 174.700 0.084 0.000 1.048 137 T CA 0.608 62.736 62.100 0.046 0.000 1.139 137 T CB -0.396 68.496 68.868 0.040 0.000 0.874 137 T HN 0.138 nan 8.240 nan 0.000 0.455 138 Y N 2.587 122.869 120.300 -0.030 0.000 2.030 138 Y HA -0.227 4.323 4.550 -0.000 0.000 0.274 138 Y C 2.318 178.205 175.900 -0.021 0.000 1.153 138 Y CA 0.928 59.011 58.100 -0.029 0.000 1.115 138 Y CB -0.986 37.452 38.460 -0.037 0.000 0.969 138 Y HN -0.006 nan 8.280 nan 0.000 0.488 139 V N -0.174 119.607 119.914 -0.221 0.000 2.469 139 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 139 V C 2.295 178.265 176.094 -0.205 0.000 1.064 139 V CA 2.317 64.427 62.300 -0.316 0.000 1.066 139 V CB -1.355 30.374 31.823 -0.158 0.000 0.667 139 V HN 0.527 nan 8.190 nan 0.000 0.461 140 T N -0.014 114.472 114.554 -0.112 0.000 2.699 140 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 140 T C 2.040 176.692 174.700 -0.080 0.000 1.036 140 T CA 1.831 63.887 62.100 -0.073 0.000 1.147 140 T CB -0.268 68.579 68.868 -0.035 0.000 0.862 140 T HN 0.522 nan 8.240 nan 0.000 0.446 141 R N 0.320 120.763 120.500 -0.095 0.000 2.081 141 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 141 R C 2.344 178.591 176.300 -0.087 0.000 1.131 141 R CA 1.040 57.099 56.100 -0.069 0.000 0.960 141 R CB -0.360 29.920 30.300 -0.034 0.000 0.856 141 R HN 0.332 nan 8.270 nan 0.000 0.436 142 I N 0.650 121.107 120.570 -0.188 0.000 2.286 142 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 142 I C 2.443 178.504 176.117 -0.094 0.000 1.104 142 I CA 1.240 62.443 61.300 -0.163 0.000 1.397 142 I CB -0.914 36.916 38.000 -0.284 0.000 1.072 142 I HN 0.114 nan 8.210 nan 0.000 0.417 143 R N 1.246 121.684 120.500 -0.103 0.000 2.105 143 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 143 R C 2.339 178.621 176.300 -0.030 0.000 1.135 143 R CA 1.716 57.778 56.100 -0.064 0.000 0.967 143 R CB -0.208 30.050 30.300 -0.069 0.000 0.861 143 R HN 0.342 nan 8.270 nan 0.000 0.442 144 A N 0.057 122.862 122.820 -0.024 0.000 1.969 144 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 144 A C 2.248 179.847 177.584 0.025 0.000 1.169 144 A CA 1.515 53.551 52.037 -0.002 0.000 0.635 144 A CB -0.634 18.364 19.000 -0.003 0.000 0.810 144 A HN 0.515 nan 8.150 nan 0.000 0.445 145 A N -0.392 122.452 122.820 0.040 0.000 1.872 145 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 145 A C 2.372 180.008 177.584 0.086 0.000 1.187 145 A CA 1.746 53.850 52.037 0.112 0.000 0.614 145 A CB -1.168 17.924 19.000 0.153 0.000 0.826 145 A HN 1.078 nan 8.150 nan 0.000 0.442 146 V N -0.257 119.678 119.914 0.034 0.000 2.270 146 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 146 V C 2.177 178.289 176.094 0.030 0.000 1.043 146 V CA 2.782 65.098 62.300 0.026 0.000 1.014 146 V CB -1.023 30.803 31.823 0.005 0.000 0.645 146 V HN 0.665 nan 8.190 nan 0.000 0.447 147 Q N 0.301 120.112 119.800 0.018 0.000 2.082 147 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 147 Q C 2.453 178.470 176.000 0.029 0.000 1.002 147 Q CA 2.693 58.506 55.803 0.017 0.000 0.868 147 Q CB -0.641 28.101 28.738 0.007 0.000 0.931 147 Q HN 0.830 nan 8.270 nan 0.000 0.414 148 A N 0.903 123.747 122.820 0.040 0.000 1.933 148 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 148 A C 1.993 179.610 177.584 0.056 0.000 1.175 148 A CA 1.640 53.704 52.037 0.044 0.000 0.628 148 A CB -0.561 18.470 19.000 0.051 0.000 0.814 148 A HN 0.312 nan 8.150 nan 0.000 0.444 149 R N -0.512 120.032 120.500 0.073 0.000 2.119 149 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 149 R C 2.037 178.371 176.300 0.056 0.000 1.088 149 R CA 1.338 57.487 56.100 0.081 0.000 0.984 149 R CB -0.265 30.096 30.300 0.102 0.000 0.884 149 R HN 0.681 nan 8.270 nan 0.000 0.447 150 Q N 0.090 119.915 119.800 0.042 0.000 2.049 150 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 150 Q C 2.192 178.208 176.000 0.027 0.000 0.971 150 Q CA 1.047 56.869 55.803 0.031 0.000 0.833 150 Q CB -0.164 28.587 28.738 0.023 0.000 0.896 150 Q HN 0.255 nan 8.270 nan 0.000 0.434 151 R N 1.070 121.585 120.500 0.025 0.000 2.119 151 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 151 R C 2.144 178.459 176.300 0.024 0.000 1.146 151 R CA 1.753 57.866 56.100 0.022 0.000 0.962 151 R CB -0.294 30.018 30.300 0.020 0.000 0.863 151 R HN 0.434 nan 8.270 nan 0.000 0.442 152 I N -3.942 116.647 120.570 0.031 0.000 3.904 152 I HA 0.386 4.556 4.170 -0.000 0.000 0.333 152 I C 0.682 176.819 176.117 0.033 0.000 1.361 152 I CA 0.376 61.695 61.300 0.031 0.000 1.116 152 I CB 0.545 38.566 38.000 0.035 0.000 1.028 152 I HN 0.205 nan 8.210 nan 0.000 0.398 153 G N 1.833 110.652 108.800 0.033 0.000 2.198 153 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 153 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 153 G C 0.227 175.151 174.900 0.040 0.000 1.025 153 G CA 0.549 45.668 45.100 0.032 0.000 0.769 153 G HN 0.619 nan 8.290 nan 0.000 0.507 154 S N -0.894 114.836 115.700 0.051 0.000 2.586 154 S HA 0.514 4.984 4.470 -0.000 0.000 0.274 154 S C 0.878 175.517 174.600 0.065 0.000 1.281 154 S CA -0.085 58.154 58.200 0.064 0.000 1.035 154 S CB 0.933 64.186 63.200 0.087 0.000 0.962 154 S HN 0.161 nan 8.310 nan 0.000 0.512 155 D N 2.529 122.968 120.400 0.065 0.000 2.349 155 D HA 0.178 4.818 4.640 -0.000 0.000 0.214 155 D C 0.658 177.001 176.300 0.072 0.000 1.063 155 D CA -0.046 53.989 54.000 0.059 0.000 0.847 155 D CB -0.112 40.716 40.800 0.048 0.000 0.933 155 D HN 0.572 nan 8.370 nan 0.000 0.513 156 I N 1.360 121.996 120.570 0.109 0.000 2.948 156 I HA -0.181 3.989 4.170 -0.000 0.000 0.303 156 I C -0.192 175.969 176.117 0.075 0.000 1.224 156 I CA 0.277 61.666 61.300 0.147 0.000 1.442 156 I CB 0.734 38.910 38.000 0.293 0.000 1.328 156 I HN -0.327 nan 8.210 nan 0.000 0.578 157 V N 8.408 128.343 119.914 0.035 0.000 2.385 157 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 157 V C 0.085 176.058 176.094 -0.201 0.000 1.043 157 V CA -0.591 61.682 62.300 -0.045 0.000 0.906 157 V CB 1.081 32.887 31.823 -0.028 0.000 0.995 157 V HN 0.421 nan 8.190 nan 0.000 0.467 158 V N 7.277 127.053 119.914 -0.229 0.000 2.455 158 V HA 0.311 4.431 4.120 -0.000 0.000 0.273 158 V C 0.169 176.153 176.094 -0.183 0.000 1.045 158 V CA 0.043 62.125 62.300 -0.363 0.000 0.976 158 V CB 0.769 32.459 31.823 -0.222 0.000 0.993 158 V HN 0.630 nan 8.190 nan 0.000 0.475 159 I N 4.637 125.099 120.570 -0.179 0.000 2.382 159 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 159 I C 0.504 176.692 176.117 0.118 0.000 1.007 159 I CA -0.542 60.757 61.300 -0.001 0.000 1.142 159 I CB 1.573 39.615 38.000 0.070 0.000 1.289 159 I HN 0.628 nan 8.210 nan 0.000 0.453 160 A N 7.315 130.229 122.820 0.155 0.000 2.404 160 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 160 A C 0.055 177.796 177.584 0.262 0.000 1.144 160 A CA -0.198 51.990 52.037 0.252 0.000 0.806 160 A CB 0.291 19.486 19.000 0.325 0.000 1.080 160 A HN 0.848 nan 8.150 nan 0.000 0.509 161 R N 1.679 122.295 120.500 0.193 0.000 2.711 161 R HA 0.648 4.988 4.340 -0.000 0.000 0.284 161 R C -0.901 175.305 176.300 -0.157 0.000 0.968 161 R CA -0.200 55.842 56.100 -0.097 0.000 0.924 161 R CB 1.680 31.718 30.300 -0.436 0.000 1.162 161 R HN 0.621 nan 8.270 nan 0.000 0.465 162 T N 0.916 115.325 114.554 -0.241 0.000 2.861 162 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 162 T C -0.653 173.893 174.700 -0.256 0.000 1.003 162 T CA -0.647 61.277 62.100 -0.293 0.000 0.977 162 T CB 1.300 70.020 68.868 -0.247 0.000 0.996 162 T HN 0.646 nan 8.240 nan 0.000 0.448 163 D N 2.173 122.432 120.400 -0.235 0.000 2.402 163 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 163 D C 1.688 177.926 176.300 -0.104 0.000 1.128 163 D CA 0.179 54.076 54.000 -0.172 0.000 0.833 163 D CB 0.608 41.319 40.800 -0.149 0.000 0.971 163 D HN 0.621 nan 8.370 nan 0.000 0.503 164 S N 0.141 115.782 115.700 -0.099 0.000 2.561 164 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 164 S C 1.890 176.516 174.600 0.043 0.000 0.977 164 S CA -0.028 58.176 58.200 0.008 0.000 0.926 164 S CB 0.001 63.169 63.200 -0.054 0.000 0.769 164 S HN 0.152 nan 8.310 nan 0.000 0.533 165 L N 2.677 123.897 121.223 -0.005 0.000 1.989 165 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 165 L C 2.749 179.631 176.870 0.019 0.000 1.071 165 L CA 2.560 57.414 54.840 0.024 0.000 0.749 165 L CB -1.222 40.853 42.059 0.028 0.000 0.890 165 L HN 0.632 nan 8.230 nan 0.000 0.431 166 Q N -1.489 118.302 119.800 -0.015 0.000 2.167 166 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 166 Q C 1.572 177.544 176.000 -0.047 0.000 0.970 166 Q CA 2.216 58.002 55.803 -0.028 0.000 0.855 166 Q CB -0.574 28.137 28.738 -0.044 0.000 0.911 166 Q HN 0.646 nan 8.270 nan 0.000 0.438 167 T N -2.049 112.462 114.554 -0.073 0.000 2.925 167 T HA 0.022 4.372 4.350 -0.000 0.000 0.245 167 T C 1.031 175.581 174.700 -0.249 0.000 1.025 167 T CA 1.049 63.034 62.100 -0.192 0.000 1.149 167 T CB -0.455 68.252 68.868 -0.268 0.000 0.866 167 T HN 0.452 nan 8.240 nan 0.000 0.437 168 H N 1.394 120.447 119.070 -0.029 0.000 2.575 168 H HA 0.542 5.098 4.556 -0.000 0.000 0.267 168 H C 1.160 176.482 175.328 -0.011 0.000 0.966 168 H CA 0.266 56.300 56.048 -0.024 0.000 1.165 168 H CB 0.156 29.894 29.762 -0.039 0.000 1.433 168 H HN 0.773 nan 8.280 nan 0.000 0.544 169 G N -0.187 108.667 108.800 0.089 0.000 2.721 169 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.686 169 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.686 169 G C 0.219 175.178 174.900 0.099 0.000 1.236 169 G CA -0.147 45.009 45.100 0.092 0.000 0.786 169 G HN 0.271 nan 8.290 nan 0.000 0.616 170 Y N 1.534 121.849 120.300 0.026 0.000 1.967 170 Y HA -0.403 4.147 4.550 0.000 0.000 0.255 170 Y C 2.958 178.875 175.900 0.028 0.000 1.197 170 Y CA 3.653 61.769 58.100 0.027 0.000 1.088 170 Y CB -0.072 38.404 38.460 0.026 0.000 0.917 170 Y HN 0.909 nan 8.280 nan 0.000 0.497 171 E N 0.583 120.723 120.200 -0.099 0.000 2.114 171 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 171 E C 1.923 178.419 176.600 -0.174 0.000 1.008 171 E CA 1.871 58.170 56.400 -0.168 0.000 0.810 171 E CB -1.012 28.697 29.700 0.015 0.000 0.739 171 E HN 0.703 nan 8.360 nan 0.000 0.456 172 E N 1.170 121.311 120.200 -0.097 0.000 2.118 172 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 172 E C 2.090 178.608 176.600 -0.138 0.000 0.992 172 E CA 1.761 58.103 56.400 -0.096 0.000 0.804 172 E CB -0.377 29.292 29.700 -0.052 0.000 0.741 172 E HN 0.244 nan 8.360 nan 0.000 0.458 173 S N -0.542 115.059 115.700 -0.165 0.000 2.351 173 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 173 S C 2.032 176.541 174.600 -0.152 0.000 1.035 173 S CA 1.346 59.451 58.200 -0.158 0.000 1.031 173 S CB -0.572 62.533 63.200 -0.157 0.000 0.928 173 S HN 0.215 nan 8.310 nan 0.000 0.433 174 V N 2.346 122.097 119.914 -0.271 0.000 2.250 174 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 174 V C 2.650 178.682 176.094 -0.104 0.000 1.065 174 V CA 2.074 64.251 62.300 -0.205 0.000 1.039 174 V CB -1.417 30.192 31.823 -0.356 0.000 0.647 174 V HN 0.579 nan 8.190 nan 0.000 0.446 175 A N -0.380 122.374 122.820 -0.110 0.000 1.883 175 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 175 A C 2.353 179.917 177.584 -0.034 0.000 1.186 175 A CA 2.110 54.105 52.037 -0.070 0.000 0.624 175 A CB -0.597 18.360 19.000 -0.070 0.000 0.822 175 A HN 0.517 nan 8.150 nan 0.000 0.444 176 R N -0.754 119.727 120.500 -0.033 0.000 2.139 176 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 176 R C 1.960 178.352 176.300 0.152 0.000 1.145 176 R CA 1.547 57.674 56.100 0.045 0.000 0.976 176 R CB -0.456 29.807 30.300 -0.061 0.000 0.866 176 R HN 0.549 nan 8.270 nan 0.000 0.449 177 L N -0.446 120.837 121.223 0.099 0.000 2.131 177 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 177 L C 2.454 179.352 176.870 0.048 0.000 1.087 177 L CA 0.986 55.939 54.840 0.188 0.000 0.767 177 L CB -0.251 41.958 42.059 0.250 0.000 0.917 177 L HN 0.087 nan 8.230 nan 0.000 0.441 178 R N 0.195 120.666 120.500 -0.049 0.000 2.081 178 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 178 R C 2.456 178.654 176.300 -0.170 0.000 1.131 178 R CA 1.296 57.291 56.100 -0.176 0.000 0.960 178 R CB -0.562 29.659 30.300 -0.132 0.000 0.856 178 R HN 0.334 nan 8.270 nan 0.000 0.436 179 A N 1.432 124.202 122.820 -0.083 0.000 1.917 179 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 179 A C 2.372 179.891 177.584 -0.108 0.000 1.182 179 A CA 2.010 54.000 52.037 -0.078 0.000 0.633 179 A CB -0.634 18.350 19.000 -0.025 0.000 0.819 179 A HN 0.434 nan 8.150 nan 0.000 0.448 180 A N -0.875 121.905 122.820 -0.066 0.000 1.897 180 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 180 A C 2.239 179.764 177.584 -0.100 0.000 1.181 180 A CA 1.464 53.460 52.037 -0.068 0.000 0.620 180 A CB -0.487 18.569 19.000 0.093 0.000 0.821 180 A HN 0.536 nan 8.150 nan 0.000 0.443 181 R N -0.057 120.252 120.500 -0.318 0.000 2.083 181 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 181 R C 1.137 177.228 176.300 -0.349 0.000 1.137 181 R CA 1.984 57.692 56.100 -0.653 0.000 0.951 181 R CB -0.387 29.072 30.300 -1.402 0.000 0.851 181 R HN 0.454 nan 8.270 nan 0.000 0.434 182 D N -0.160 120.076 120.400 -0.274 0.000 2.310 182 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 182 D C 1.282 177.506 176.300 -0.127 0.000 0.965 182 D CA 1.103 54.995 54.000 -0.181 0.000 0.879 182 D CB 0.015 40.728 40.800 -0.145 0.000 0.921 182 D HN 0.366 nan 8.370 nan 0.000 0.510 183 A N -0.339 122.409 122.820 -0.120 0.000 2.251 183 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 183 A C 1.808 179.356 177.584 -0.061 0.000 1.187 183 A CA 1.045 53.028 52.037 -0.090 0.000 0.823 183 A CB 0.070 19.005 19.000 -0.108 0.000 0.846 183 A HN 0.256 nan 8.150 nan 0.000 0.486 184 G N -2.104 106.665 108.800 -0.051 0.000 2.184 184 G HA2 0.160 4.119 3.960 -0.000 0.000 0.206 184 G HA3 0.160 4.119 3.960 -0.000 0.000 0.206 184 G C 0.505 175.436 174.900 0.052 0.000 0.995 184 G CA 0.071 45.168 45.100 -0.005 0.000 0.651 184 G HN 1.532 nan 8.290 nan 0.000 0.511 185 A N 0.345 123.213 122.820 0.080 0.000 2.555 185 A HA 0.444 4.764 4.320 -0.000 0.000 0.233 185 A C 1.164 178.965 177.584 0.361 0.000 1.060 185 A CA 1.247 53.394 52.037 0.182 0.000 0.759 185 A CB 0.236 19.391 19.000 0.259 0.000 0.995 185 A HN 0.242 nan 8.150 nan 0.000 0.506 186 D N -0.061 120.473 120.400 0.223 0.000 2.338 186 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 186 D C -0.137 176.123 176.300 -0.066 0.000 0.997 186 D CA 1.051 55.149 54.000 0.164 0.000 0.880 186 D CB 0.561 41.378 40.800 0.028 0.000 0.980 186 D HN 0.230 nan 8.370 nan 0.000 0.509 187 V N -0.059 119.688 119.914 -0.278 0.000 2.932 187 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 187 V C 0.021 175.621 176.094 -0.822 0.000 1.147 187 V CA -1.078 60.821 62.300 -0.669 0.000 0.951 187 V CB 2.229 33.854 31.823 -0.330 0.000 1.031 187 V HN 0.043 nan 8.190 nan 0.000 0.426 188 G N 1.835 109.929 108.800 -1.177 0.000 2.367 188 G HA2 0.651 4.611 3.960 -0.000 0.000 0.314 188 G HA3 0.651 4.611 3.960 -0.000 0.000 0.314 188 G C -1.144 173.704 174.900 -0.086 0.000 1.130 188 G CA -0.337 44.429 45.100 -0.556 0.000 0.864 188 G HN 0.678 nan 8.290 nan 0.000 0.486 189 F N 4.080 123.976 119.950 -0.089 0.000 2.824 189 F HA 0.369 4.896 4.527 -0.000 0.000 0.375 189 F C -0.407 175.372 175.800 -0.036 0.000 1.190 189 F CA -1.066 56.879 58.000 -0.092 0.000 1.180 189 F CB 0.881 39.790 39.000 -0.151 0.000 1.477 189 F HN 0.204 nan 8.300 nan 0.000 0.542 190 L N 5.547 126.961 121.223 0.318 0.000 2.385 190 L HA 0.165 4.505 4.340 -0.000 0.000 0.285 190 L C 0.149 177.127 176.870 0.180 0.000 1.125 190 L CA -0.150 54.802 54.840 0.187 0.000 0.890 190 L CB 0.266 42.446 42.059 0.201 0.000 1.251 190 L HN 0.617 nan 8.230 nan 0.000 0.445 191 E N 3.728 123.927 120.200 -0.001 0.000 2.392 191 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 191 E C 0.935 177.501 176.600 -0.057 0.000 1.024 191 E CA 0.677 57.047 56.400 -0.049 0.000 0.903 191 E CB 0.788 30.295 29.700 -0.320 0.000 0.963 191 E HN 0.697 nan 8.360 nan 0.000 0.432 192 G N 4.557 113.316 108.800 -0.068 0.000 2.305 192 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 192 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 192 G C 0.264 175.136 174.900 -0.047 0.000 1.036 192 G CA 0.273 45.237 45.100 -0.227 0.000 0.887 192 G HN 0.612 nan 8.290 nan 0.000 0.505 193 I N 0.382 120.978 120.570 0.043 0.000 2.996 193 I HA -0.013 4.157 4.170 -0.000 0.000 0.311 193 I C 1.948 178.102 176.117 0.061 0.000 1.219 193 I CA 1.406 62.755 61.300 0.082 0.000 1.452 193 I CB 0.402 38.469 38.000 0.112 0.000 1.319 193 I HN 0.367 nan 8.210 nan 0.000 0.564 194 T N 0.010 114.596 114.554 0.053 0.000 3.022 194 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 194 T C 0.409 175.130 174.700 0.035 0.000 1.060 194 T CA 0.229 62.354 62.100 0.042 0.000 1.013 194 T CB 0.092 68.980 68.868 0.032 0.000 0.982 194 T HN 0.722 nan 8.240 nan 0.000 0.508 195 S N 0.833 116.549 115.700 0.028 0.000 2.547 195 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 195 S C 0.264 174.880 174.600 0.026 0.000 1.150 195 S CA -1.190 57.021 58.200 0.019 0.000 0.850 195 S CB 1.677 64.876 63.200 -0.002 0.000 1.118 195 S HN 0.324 nan 8.310 nan 0.000 0.461 196 R N 0.679 121.198 120.500 0.030 0.000 2.307 196 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 196 R C 1.575 177.891 176.300 0.027 0.000 1.000 196 R CA 1.062 57.189 56.100 0.046 0.000 1.023 196 R CB -0.505 29.823 30.300 0.047 0.000 0.908 196 R HN 0.819 nan 8.270 nan 0.000 0.473 197 E N 1.822 122.021 120.200 -0.001 0.000 2.107 197 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 197 E C 2.040 178.603 176.600 -0.063 0.000 0.982 197 E CA 0.871 57.254 56.400 -0.027 0.000 0.809 197 E CB -0.115 29.562 29.700 -0.038 0.000 0.756 197 E HN 0.331 nan 8.360 nan 0.000 0.459 198 M N 0.395 119.944 119.600 -0.085 0.000 2.086 198 M HA -0.109 4.370 4.480 -0.000 0.000 0.261 198 M C 2.259 178.554 176.300 -0.008 0.000 1.067 198 M CA 1.872 57.080 55.300 -0.154 0.000 1.116 198 M CB -0.247 32.273 32.600 -0.135 0.000 1.348 198 M HN 0.318 nan 8.290 nan 0.000 0.407 199 A N 0.914 123.784 122.820 0.083 0.000 1.859 199 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 199 A C 2.068 179.714 177.584 0.103 0.000 1.209 199 A CA 2.389 54.555 52.037 0.215 0.000 0.639 199 A CB -0.979 18.183 19.000 0.270 0.000 0.835 199 A HN 0.595 nan 8.150 nan 0.000 0.450 200 R N -1.316 119.215 120.500 0.050 0.000 2.105 200 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 200 R C 2.508 178.795 176.300 -0.023 0.000 1.135 200 R CA 1.706 57.800 56.100 -0.010 0.000 0.967 200 R CB -0.274 30.024 30.300 -0.003 0.000 0.861 200 R HN 0.700 nan 8.270 nan 0.000 0.442 201 Q N 0.668 120.458 119.800 -0.017 0.000 2.167 201 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 201 Q C 1.879 177.934 176.000 0.090 0.000 0.970 201 Q CA 1.297 57.099 55.803 -0.003 0.000 0.855 201 Q CB -0.149 28.531 28.738 -0.095 0.000 0.911 201 Q HN 0.203 nan 8.270 nan 0.000 0.438 202 V N -0.382 119.611 119.914 0.132 0.000 2.719 202 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 202 V C 1.854 177.991 176.094 0.072 0.000 1.065 202 V CA 1.097 63.528 62.300 0.219 0.000 1.086 202 V CB -0.169 31.835 31.823 0.301 0.000 0.700 202 V HN 0.453 nan 8.190 nan 0.000 0.467 203 I N 0.569 121.106 120.570 -0.054 0.000 2.286 203 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 203 I C 2.663 178.749 176.117 -0.052 0.000 1.104 203 I CA 1.912 63.122 61.300 -0.150 0.000 1.397 203 I CB -0.239 37.575 38.000 -0.311 0.000 1.072 203 I HN 0.515 nan 8.210 nan 0.000 0.417 204 Q N 0.350 120.139 119.800 -0.018 0.000 2.096 204 Q HA -0.187 4.153 4.340 -0.000 0.000 0.197 204 Q C 1.494 177.518 176.000 0.040 0.000 0.964 204 Q CA 1.305 57.112 55.803 0.008 0.000 0.838 204 Q CB -0.435 28.305 28.738 0.004 0.000 0.906 204 Q HN 0.298 nan 8.270 nan 0.000 0.444 205 D N 1.294 121.736 120.400 0.070 0.000 2.220 205 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 205 D C 0.666 177.012 176.300 0.077 0.000 1.001 205 D CA 1.181 55.231 54.000 0.083 0.000 0.875 205 D CB 0.072 40.951 40.800 0.132 0.000 0.921 205 D HN 0.319 nan 8.370 nan 0.000 0.454 206 L N -0.083 121.202 121.223 0.104 0.000 2.999 206 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 206 L C 0.124 177.081 176.870 0.145 0.000 1.320 206 L CA -0.551 54.384 54.840 0.158 0.000 0.913 206 L CB 1.041 43.291 42.059 0.318 0.000 1.296 206 L HN -0.223 nan 8.230 nan 0.000 0.546 207 A N -0.002 122.865 122.820 0.079 0.000 2.462 207 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 207 A C 1.446 179.082 177.584 0.087 0.000 1.076 207 A CA 0.717 52.789 52.037 0.058 0.000 0.773 207 A CB 0.121 19.138 19.000 0.028 0.000 1.010 207 A HN 0.838 nan 8.150 nan 0.000 0.493 208 G N -0.354 108.498 108.800 0.087 0.000 2.176 208 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 208 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 208 G C -0.221 174.800 174.900 0.201 0.000 0.979 208 G CA 0.578 45.740 45.100 0.104 0.000 0.641 208 G HN 1.604 nan 8.290 nan 0.000 0.530 209 W N 2.103 123.394 121.300 -0.015 0.000 2.600 209 W HA 0.678 5.338 4.660 -0.000 0.000 0.325 209 W C -2.536 173.979 176.519 -0.007 0.000 1.034 209 W CA -2.913 54.427 57.345 -0.009 0.000 1.226 209 W CB 1.597 31.053 29.460 -0.006 0.000 1.379 209 W HN 0.016 nan 8.180 nan 0.000 0.466 210 P HA 0.291 nan 4.420 nan 0.000 0.276 210 P C -0.896 176.132 177.300 -0.454 0.000 1.230 210 P CA 0.097 63.023 63.100 -0.290 0.000 0.776 210 P CB 0.924 32.495 31.700 -0.215 0.000 0.888 211 L N 2.731 123.817 121.223 -0.230 0.000 2.333 211 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 211 L C -0.057 176.855 176.870 0.071 0.000 1.010 211 L CA -1.143 53.622 54.840 -0.125 0.000 0.818 211 L CB 1.880 43.911 42.059 -0.045 0.000 1.306 211 L HN 0.266 nan 8.230 nan 0.000 0.430 212 L N 2.772 123.982 121.223 -0.022 0.000 2.341 212 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 212 L C -1.232 175.393 176.870 -0.409 0.000 1.005 212 L CA -0.755 53.922 54.840 -0.270 0.000 0.818 212 L CB 1.805 43.524 42.059 -0.566 0.000 1.259 212 L HN 0.430 nan 8.230 nan 0.000 0.418 213 L N 5.078 125.896 121.223 -0.675 0.000 2.264 213 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 213 L C -0.432 176.016 176.870 -0.702 0.000 1.044 213 L CA 0.043 54.373 54.840 -0.851 0.000 0.807 213 L CB 0.895 42.248 42.059 -1.176 0.000 1.192 213 L HN 0.674 nan 8.230 nan 0.000 0.425 214 N N 5.120 123.505 118.700 -0.525 0.000 2.602 214 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 214 N C -0.312 175.022 175.510 -0.293 0.000 1.084 214 N CA -0.312 52.468 53.050 -0.449 0.000 0.952 214 N CB 0.332 38.734 38.487 -0.141 0.000 1.244 214 N HN 0.592 nan 8.380 nan 0.000 0.512 215 M N 4.799 124.160 119.600 -0.400 0.000 3.596 215 M HA 0.202 4.682 4.480 -0.000 0.000 0.219 215 M C -1.288 174.945 176.300 -0.111 0.000 1.471 215 M CA -0.459 54.717 55.300 -0.208 0.000 1.644 215 M CB -0.618 31.896 32.600 -0.143 0.000 1.083 215 M HN 0.066 nan 8.290 nan 0.000 0.579 216 V N 3.394 123.201 119.914 -0.178 0.000 2.408 216 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 216 V C 0.357 176.332 176.094 -0.198 0.000 1.047 216 V CA -0.562 61.603 62.300 -0.226 0.000 0.937 216 V CB 0.587 32.132 31.823 -0.462 0.000 0.999 216 V HN 0.575 nan 8.190 nan 0.000 0.472 217 E N 4.278 124.387 120.200 -0.152 0.000 2.349 217 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 217 E C 0.132 176.533 176.600 -0.332 0.000 1.064 217 E CA -0.515 55.669 56.400 -0.360 0.000 0.886 217 E CB 0.305 29.616 29.700 -0.649 0.000 1.036 217 E HN 0.787 nan 8.360 nan 0.000 0.413 218 H N -0.411 118.676 119.070 0.029 0.000 2.936 218 H HA -0.160 4.396 4.556 -0.000 0.000 0.276 218 H C 0.405 175.761 175.328 0.046 0.000 1.216 218 H CA 0.766 56.835 56.048 0.034 0.000 1.132 218 H CB -1.830 27.947 29.762 0.025 0.000 1.303 218 H HN 0.733 nan 8.280 nan 0.000 0.370 219 G N -0.491 108.385 108.800 0.126 0.000 3.434 219 G HA2 0.523 4.482 3.960 -0.000 0.000 0.197 219 G HA3 0.523 4.482 3.960 -0.000 0.000 0.197 219 G C 1.156 176.205 174.900 0.248 0.000 1.559 219 G CA 0.205 45.435 45.100 0.217 0.000 0.852 219 G HN 0.350 nan 8.290 nan 0.000 0.682 220 A N -0.757 122.287 122.820 0.374 0.000 2.178 220 A HA 0.400 4.719 4.320 -0.000 0.000 0.211 220 A C 0.970 178.646 177.584 0.154 0.000 1.157 220 A CA 0.947 53.090 52.037 0.177 0.000 0.780 220 A CB -0.235 18.793 19.000 0.046 0.000 0.828 220 A HN 0.353 nan 8.150 nan 0.000 0.476 221 T N 2.997 117.681 114.554 0.218 0.000 2.767 221 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 221 T C -2.713 172.036 174.700 0.082 0.000 0.973 221 T CA -1.194 60.989 62.100 0.139 0.000 0.996 221 T CB 1.616 70.583 68.868 0.165 0.000 0.927 221 T HN 0.161 nan 8.240 nan 0.000 0.456 222 P HA 0.212 nan 4.420 nan 0.000 0.272 222 P C -0.311 177.009 177.300 0.033 0.000 1.223 222 P CA -0.463 62.668 63.100 0.051 0.000 0.784 222 P CB 0.521 32.249 31.700 0.046 0.000 0.923 223 S N 1.304 117.024 115.700 0.034 0.000 2.533 223 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 223 S C 0.392 175.011 174.600 0.031 0.000 1.304 223 S CA 0.112 58.326 58.200 0.023 0.000 1.063 223 S CB -0.662 62.555 63.200 0.028 0.000 0.881 223 S HN 0.247 nan 8.310 nan 0.000 0.493 224 I N 2.520 123.112 120.570 0.037 0.000 2.610 224 I HA 0.234 4.403 4.170 -0.000 0.000 0.289 224 I C -0.041 176.129 176.117 0.088 0.000 1.163 224 I CA -0.545 60.781 61.300 0.044 0.000 1.044 224 I CB 2.333 40.341 38.000 0.014 0.000 1.251 224 I HN 0.578 nan 8.210 nan 0.000 0.424 225 S N 3.727 119.482 115.700 0.092 0.000 2.632 225 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 225 S C 1.221 175.923 174.600 0.170 0.000 1.260 225 S CA -0.123 58.160 58.200 0.138 0.000 1.010 225 S CB 1.880 65.130 63.200 0.084 0.000 0.965 225 S HN 0.778 nan 8.310 nan 0.000 0.534 226 A N 2.355 125.344 122.820 0.281 0.000 1.896 226 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 226 A C 2.431 180.079 177.584 0.107 0.000 1.206 226 A CA 2.514 54.761 52.037 0.350 0.000 0.647 226 A CB -1.829 17.450 19.000 0.465 0.000 0.828 226 A HN 1.449 nan 8.150 nan 0.000 0.455 227 A N -0.957 121.899 122.820 0.060 0.000 1.873 227 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 227 A C 2.055 179.592 177.584 -0.077 0.000 1.193 227 A CA 2.023 54.036 52.037 -0.040 0.000 0.629 227 A CB -0.661 18.338 19.000 -0.003 0.000 0.826 227 A HN 0.672 nan 8.150 nan 0.000 0.447 228 E N -0.868 119.327 120.200 -0.007 0.000 2.106 228 E HA -0.064 4.285 4.350 -0.000 0.000 0.192 228 E C 2.227 178.843 176.600 0.027 0.000 0.984 228 E CA 0.780 57.185 56.400 0.008 0.000 0.806 228 E CB -0.167 29.554 29.700 0.036 0.000 0.750 228 E HN 0.608 nan 8.360 nan 0.000 0.458 229 A N 1.315 124.167 122.820 0.054 0.000 1.930 229 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 229 A C 2.023 179.632 177.584 0.042 0.000 1.176 229 A CA 1.173 53.309 52.037 0.165 0.000 0.632 229 A CB -0.258 18.860 19.000 0.198 0.000 0.819 229 A HN 0.052 nan 8.150 nan 0.000 0.445 230 K N -0.308 119.797 120.400 -0.490 0.000 2.026 230 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 230 K C 1.927 178.315 176.600 -0.354 0.000 1.048 230 K CA 1.515 57.195 56.287 -1.012 0.000 0.929 230 K CB -0.208 31.363 32.500 -1.549 0.000 0.713 230 K HN 0.361 nan 8.250 nan 0.000 0.439 231 E N 0.752 120.809 120.200 -0.238 0.000 2.065 231 E HA -0.252 4.098 4.350 -0.000 0.000 0.201 231 E C 2.012 178.577 176.600 -0.057 0.000 1.016 231 E CA 1.770 58.102 56.400 -0.113 0.000 0.818 231 E CB -0.209 29.449 29.700 -0.070 0.000 0.749 231 E HN 0.410 nan 8.360 nan 0.000 0.453 232 M N -1.722 117.877 119.600 -0.000 0.000 2.149 232 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 232 M C 1.501 177.757 176.300 -0.074 0.000 1.064 232 M CA 1.927 57.237 55.300 0.017 0.000 1.102 232 M CB 0.129 32.820 32.600 0.153 0.000 1.369 232 M HN 0.365 nan 8.290 nan 0.000 0.408 233 G N -1.749 107.006 108.800 -0.075 0.000 2.425 233 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.177 233 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.177 233 G C -0.037 174.779 174.900 -0.139 0.000 0.999 233 G CA -0.797 44.221 45.100 -0.137 0.000 0.723 233 G HN 0.277 nan 8.290 nan 0.000 0.491 234 F N 1.199 121.195 119.950 0.076 0.000 2.496 234 F HA 0.490 5.017 4.527 -0.000 0.000 0.344 234 F C 1.875 177.824 175.800 0.249 0.000 1.155 234 F CA -0.054 58.019 58.000 0.121 0.000 1.302 234 F CB 0.785 39.870 39.000 0.141 0.000 1.159 234 F HN -0.150 nan 8.300 nan 0.000 0.595 235 R N 1.885 122.556 120.500 0.284 0.000 2.279 235 R HA 0.375 4.715 4.340 -0.000 0.000 0.195 235 R C -0.401 175.802 176.300 -0.162 0.000 0.905 235 R CA 0.427 56.600 56.100 0.121 0.000 1.044 235 R CB 0.307 30.606 30.300 -0.001 0.000 1.056 235 R HN 0.507 nan 8.270 nan 0.000 0.535 236 I N 0.798 121.227 120.570 -0.235 0.000 2.644 236 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 236 I C -0.999 174.814 176.117 -0.505 0.000 1.180 236 I CA -0.699 60.318 61.300 -0.471 0.000 1.040 236 I CB 3.058 40.835 38.000 -0.371 0.000 1.255 236 I HN -0.178 nan 8.210 nan 0.000 0.422 237 I N 7.319 127.505 120.570 -0.640 0.000 2.404 237 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 237 I C -0.709 174.878 176.117 -0.883 0.000 0.992 237 I CA -0.711 60.183 61.300 -0.677 0.000 1.149 237 I CB 1.363 39.082 38.000 -0.469 0.000 1.315 237 I HN 0.552 nan 8.210 nan 0.000 0.446 238 I N 3.797 123.759 120.570 -1.014 0.000 2.603 238 I HA 0.531 4.701 4.170 -0.000 0.000 0.300 238 I C -1.757 173.710 176.117 -1.083 0.000 1.017 238 I CA -0.593 60.108 61.300 -0.998 0.000 1.098 238 I CB 2.090 39.466 38.000 -1.039 0.000 1.279 238 I HN 0.456 nan 8.210 nan 0.000 0.437 239 F N 4.300 124.082 119.950 -0.279 0.000 2.564 239 F HA 0.455 4.982 4.527 -0.000 0.000 0.368 239 F C -2.086 173.634 175.800 -0.134 0.000 1.127 239 F CA -1.673 56.204 58.000 -0.205 0.000 1.170 239 F CB 1.093 40.005 39.000 -0.147 0.000 1.397 239 F HN 0.314 nan 8.300 nan 0.000 0.493 240 P HA -0.136 nan 4.420 nan 0.000 0.219 240 P C 0.751 177.984 177.300 -0.112 0.000 1.146 240 P CA 1.419 64.455 63.100 -0.107 0.000 0.808 240 P CB 0.021 31.436 31.700 -0.474 0.000 0.779 241 F N -1.893 118.134 119.950 0.129 0.000 2.647 241 F HA 0.427 4.953 4.527 -0.000 0.000 0.300 241 F C 1.912 177.756 175.800 0.074 0.000 1.106 241 F CA -0.951 57.097 58.000 0.080 0.000 1.313 241 F CB -1.262 37.756 39.000 0.030 0.000 1.007 241 F HN -0.141 nan 8.300 nan 0.000 0.536 242 A N 0.099 123.052 122.820 0.223 0.000 2.076 242 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 242 A C 2.273 179.932 177.584 0.125 0.000 1.160 242 A CA 2.097 54.203 52.037 0.116 0.000 0.653 242 A CB -0.493 18.532 19.000 0.042 0.000 0.801 242 A HN 0.332 nan 8.150 nan 0.000 0.455 243 A N -1.252 121.686 122.820 0.197 0.000 1.969 243 A HA 0.389 4.709 4.320 -0.000 0.000 0.205 243 A C 1.972 179.711 177.584 0.257 0.000 1.364 243 A CA 0.645 52.814 52.037 0.221 0.000 0.756 243 A CB -0.589 18.569 19.000 0.262 0.000 0.988 243 A HN 0.466 nan 8.150 nan 0.000 0.490 244 L N 0.251 121.638 121.223 0.274 0.000 1.955 244 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 244 L C 2.496 179.369 176.870 0.006 0.000 1.072 244 L CA 2.213 57.084 54.840 0.053 0.000 0.755 244 L CB -0.743 41.287 42.059 -0.049 0.000 0.888 244 L HN 0.383 nan 8.230 nan 0.000 0.432 245 G N -0.184 108.628 108.800 0.020 0.000 2.529 245 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 245 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 245 G C -0.795 174.106 174.900 0.001 0.000 1.177 245 G CA 1.095 46.174 45.100 -0.034 0.000 0.773 245 G HN 0.418 nan 8.290 nan 0.000 0.573 246 P HA 0.107 nan 4.420 nan 0.000 0.226 246 P C 1.760 179.084 177.300 0.039 0.000 1.153 246 P CA 1.440 64.562 63.100 0.037 0.000 0.777 246 P CB 0.040 31.769 31.700 0.050 0.000 0.794 247 A N -0.659 122.194 122.820 0.054 0.000 1.878 247 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 247 A C 2.246 179.845 177.584 0.024 0.000 1.192 247 A CA 1.017 53.092 52.037 0.063 0.000 0.619 247 A CB -1.485 17.593 19.000 0.130 0.000 0.837 247 A HN -0.048 nan 8.150 nan 0.000 0.446 248 V N 0.248 120.156 119.914 -0.011 0.000 2.233 248 V HA -0.385 3.735 4.120 -0.000 0.000 0.252 248 V C 3.016 179.099 176.094 -0.019 0.000 1.063 248 V CA 2.512 64.791 62.300 -0.035 0.000 1.032 248 V CB -1.193 30.585 31.823 -0.074 0.000 0.645 248 V HN 0.620 nan 8.190 nan 0.000 0.446 249 A N -0.959 121.852 122.820 -0.014 0.000 2.014 249 A HA 0.120 4.439 4.320 -0.000 0.000 0.218 249 A C 2.319 179.903 177.584 -0.001 0.000 1.163 249 A CA 1.638 53.670 52.037 -0.010 0.000 0.652 249 A CB -0.555 18.441 19.000 -0.007 0.000 0.808 249 A HN 0.608 nan 8.150 nan 0.000 0.449 250 A N -0.494 122.330 122.820 0.007 0.000 1.929 250 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 250 A C 2.222 179.811 177.584 0.008 0.000 1.176 250 A CA 1.618 53.661 52.037 0.010 0.000 0.628 250 A CB -0.441 18.570 19.000 0.019 0.000 0.816 250 A HN 0.503 nan 8.150 nan 0.000 0.444 251 M N -1.647 117.959 119.600 0.009 0.000 2.123 251 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 251 M C 2.394 178.695 176.300 0.002 0.000 1.069 251 M CA 1.353 56.658 55.300 0.009 0.000 1.133 251 M CB -0.298 32.309 32.600 0.013 0.000 1.356 251 M HN 0.448 nan 8.290 nan 0.000 0.415 252 R N 0.559 121.057 120.500 -0.004 0.000 2.115 252 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 252 R C 2.148 178.445 176.300 -0.005 0.000 1.133 252 R CA 1.928 58.023 56.100 -0.007 0.000 0.935 252 R CB -0.288 30.004 30.300 -0.013 0.000 0.853 252 R HN 0.324 nan 8.270 nan 0.000 0.433 253 E N -0.358 119.840 120.200 -0.004 0.000 2.106 253 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 253 E C 1.701 178.300 176.600 -0.002 0.000 0.984 253 E CA 1.108 57.507 56.400 -0.003 0.000 0.806 253 E CB 0.005 29.704 29.700 -0.002 0.000 0.750 253 E HN 0.473 nan 8.360 nan 0.000 0.458 254 A N 0.591 123.411 122.820 -0.000 0.000 2.015 254 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 254 A C 2.096 179.680 177.584 -0.000 0.000 1.163 254 A CA 1.020 53.057 52.037 -0.000 0.000 0.646 254 A CB -0.235 18.766 19.000 0.002 0.000 0.806 254 A HN 0.173 nan 8.150 nan 0.000 0.448 255 M N -0.539 119.061 119.600 0.000 0.000 2.236 255 M HA -0.041 4.438 4.480 -0.000 0.000 0.266 255 M C 1.785 178.084 176.300 -0.001 0.000 1.070 255 M CA 1.244 56.544 55.300 0.000 0.000 1.137 255 M CB -1.175 31.425 32.600 0.000 0.000 1.378 255 M HN 0.537 nan 8.290 nan 0.000 0.426 256 E N -0.012 120.187 120.200 -0.002 0.000 2.112 256 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 256 E C 2.025 178.623 176.600 -0.002 0.000 0.979 256 E CA 0.748 57.147 56.400 -0.003 0.000 0.814 256 E CB -0.023 29.675 29.700 -0.004 0.000 0.762 256 E HN 0.406 nan 8.360 nan 0.000 0.460 257 K N 0.900 121.299 120.400 -0.002 0.000 2.057 257 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 257 K C 2.176 178.775 176.600 -0.002 0.000 1.049 257 K CA 0.731 57.017 56.287 -0.002 0.000 0.931 257 K CB -0.032 32.466 32.500 -0.003 0.000 0.714 257 K HN 0.026 nan 8.250 nan 0.000 0.440 258 L N 1.671 122.893 121.223 -0.001 0.000 2.046 258 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 258 L C 1.976 178.845 176.870 -0.001 0.000 1.077 258 L CA 1.794 56.633 54.840 -0.001 0.000 0.747 258 L CB -0.577 41.482 42.059 -0.000 0.000 0.896 258 L HN 0.040 nan 8.230 nan 0.000 0.432 259 K N 0.095 120.495 120.400 -0.001 0.000 2.015 259 K HA -0.226 4.094 4.320 -0.000 0.000 0.220 259 K C 2.292 178.891 176.600 -0.001 0.000 1.055 259 K CA 1.948 58.235 56.287 -0.001 0.000 0.951 259 K CB -0.531 31.968 32.500 -0.001 0.000 0.725 259 K HN 0.348 nan 8.250 nan 0.000 0.449 260 R N 0.350 120.849 120.500 -0.001 0.000 2.082 260 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 260 R C 2.055 178.354 176.300 -0.001 0.000 1.140 260 R CA 1.902 58.001 56.100 -0.002 0.000 0.920 260 R CB -0.368 29.931 30.300 -0.002 0.000 0.828 260 R HN 0.258 nan 8.270 nan 0.000 0.430 261 D N -1.424 118.975 120.400 -0.002 0.000 2.149 261 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 261 D C 1.131 177.430 176.300 -0.001 0.000 0.972 261 D CA 1.443 55.441 54.000 -0.002 0.000 0.835 261 D CB -0.110 40.688 40.800 -0.002 0.000 0.966 261 D HN 0.558 nan 8.370 nan 0.000 0.476 262 G N 0.733 109.533 108.800 -0.001 0.000 2.143 262 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 262 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 262 G C 0.197 175.097 174.900 -0.001 0.000 0.991 262 G CA 0.403 45.502 45.100 -0.001 0.000 0.689 262 G HN 0.421 nan 8.290 nan 0.000 0.522 263 I N -1.061 119.508 120.570 -0.002 0.000 2.731 263 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 263 I C -2.144 173.971 176.117 -0.004 0.000 1.399 263 I CA -1.940 59.358 61.300 -0.003 0.000 1.048 263 I CB 1.690 39.688 38.000 -0.003 0.000 1.345 263 I HN -0.085 nan 8.210 nan 0.000 0.425 264 P HA 0.204 nan 4.420 nan 0.000 0.218 264 P C 0.478 177.774 177.300 -0.007 0.000 1.152 264 P CA 1.260 64.357 63.100 -0.005 0.000 0.826 264 P CB 0.234 31.930 31.700 -0.006 0.000 0.790 265 G N -0.199 108.595 108.800 -0.009 0.000 2.368 265 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.290 265 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.290 265 G C -0.491 174.402 174.900 -0.012 0.000 1.098 265 G CA -0.629 44.465 45.100 -0.010 0.000 1.073 265 G HN 0.166 nan 8.290 nan 0.000 0.511 266 L N 0.897 122.111 121.223 -0.016 0.000 2.416 266 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 266 L C 1.055 177.912 176.870 -0.021 0.000 1.161 266 L CA 0.106 54.934 54.840 -0.020 0.000 0.845 266 L CB 0.776 42.818 42.059 -0.028 0.000 1.119 266 L HN 0.543 nan 8.230 nan 0.000 0.464 267 D N 1.798 122.187 120.400 -0.019 0.000 2.703 267 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 267 D C 1.034 177.319 176.300 -0.024 0.000 1.119 267 D CA 0.511 54.500 54.000 -0.019 0.000 0.845 267 D CB 0.757 41.547 40.800 -0.017 0.000 1.182 267 D HN 0.415 nan 8.370 nan 0.000 0.493 268 K N 1.824 122.211 120.400 -0.022 0.000 2.280 268 K HA -0.176 4.143 4.320 -0.000 0.000 0.202 268 K C 1.661 178.243 176.600 -0.029 0.000 1.047 268 K CA 1.556 57.829 56.287 -0.024 0.000 0.942 268 K CB -0.034 32.455 32.500 -0.018 0.000 0.739 268 K HN 0.684 nan 8.250 nan 0.000 0.457 269 E N -0.462 119.721 120.200 -0.029 0.000 2.347 269 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 269 E C 0.233 176.805 176.600 -0.047 0.000 1.008 269 E CA 0.541 56.922 56.400 -0.033 0.000 0.852 269 E CB 0.014 29.698 29.700 -0.026 0.000 0.783 269 E HN 0.166 nan 8.360 nan 0.000 0.505 270 M N 3.511 123.080 119.600 -0.051 0.000 3.422 270 M HA 0.111 4.591 4.480 -0.000 0.000 0.248 270 M C -0.337 175.905 176.300 -0.097 0.000 1.433 270 M CA -0.039 55.217 55.300 -0.073 0.000 1.592 270 M CB 0.111 32.674 32.600 -0.062 0.000 1.078 270 M HN 0.108 nan 8.290 nan 0.000 0.578 271 T N -1.840 112.648 114.554 -0.110 0.000 2.874 271 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 271 T C -2.004 172.555 174.700 -0.235 0.000 0.994 271 T CA -1.675 60.348 62.100 -0.128 0.000 1.015 271 T CB 0.986 69.799 68.868 -0.092 0.000 1.028 271 T HN 0.163 nan 8.240 nan 0.000 0.523 272 P HA -0.112 nan 4.420 nan 0.000 0.216 272 P C 1.630 178.455 177.300 -0.791 0.000 1.150 272 P CA 1.075 63.795 63.100 -0.633 0.000 0.843 272 P CB 0.040 31.471 31.700 -0.448 0.000 0.787 273 Q N -1.652 117.953 119.800 -0.325 0.000 2.084 273 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 273 Q C 2.194 178.135 176.000 -0.098 0.000 0.978 273 Q CA 1.389 57.124 55.803 -0.115 0.000 0.844 273 Q CB -0.841 27.881 28.738 -0.025 0.000 0.898 273 Q HN 0.174 nan 8.270 nan 0.000 0.426 274 M N -0.201 119.323 119.600 -0.126 0.000 2.080 274 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 274 M C 1.502 177.736 176.300 -0.111 0.000 1.068 274 M CA 1.513 56.758 55.300 -0.093 0.000 1.109 274 M CB -0.306 32.242 32.600 -0.087 0.000 1.342 274 M HN 0.272 nan 8.290 nan 0.000 0.405 275 L N -0.391 120.695 121.223 -0.228 0.000 2.056 275 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 275 L C 2.418 179.252 176.870 -0.060 0.000 1.078 275 L CA 1.767 56.490 54.840 -0.195 0.000 0.749 275 L CB -1.728 40.153 42.059 -0.296 0.000 0.901 275 L HN 0.324 nan 8.230 nan 0.000 0.433 276 F N 0.030 119.961 119.950 -0.031 0.000 2.234 276 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 276 F C 2.692 178.462 175.800 -0.051 0.000 1.087 276 F CA 0.368 58.342 58.000 -0.044 0.000 1.340 276 F CB -0.263 38.705 39.000 -0.053 0.000 1.031 276 F HN 0.051 nan 8.300 nan 0.000 0.500 277 R N 0.108 120.675 120.500 0.111 0.000 2.148 277 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 277 R C 2.067 178.384 176.300 0.029 0.000 1.103 277 R CA 0.836 56.964 56.100 0.046 0.000 0.983 277 R CB -0.459 29.851 30.300 0.017 0.000 0.874 277 R HN 0.181 nan 8.270 nan 0.000 0.451 278 V N 0.089 120.020 119.914 0.028 0.000 2.490 278 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 278 V C 1.427 177.535 176.094 0.024 0.000 1.061 278 V CA 1.242 63.553 62.300 0.018 0.000 1.064 278 V CB -0.168 31.660 31.823 0.009 0.000 0.670 278 V HN 0.415 nan 8.190 nan 0.000 0.461 279 C N 1.220 120.549 119.300 0.047 0.000 2.306 279 C HA 0.610 5.070 4.460 -0.000 0.000 0.341 279 C C 1.665 176.661 174.990 0.010 0.000 1.381 279 C CA -0.278 58.758 59.018 0.031 0.000 1.784 279 C CB -1.288 26.483 27.740 0.052 0.000 2.555 279 C HN 0.796 nan 8.230 nan 0.000 0.565 280 G N 1.378 110.180 108.800 0.003 0.000 2.176 280 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 280 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 280 G C 0.703 175.576 174.900 -0.044 0.000 1.024 280 G CA 0.597 45.685 45.100 -0.019 0.000 0.755 280 G HN 0.563 nan 8.290 nan 0.000 0.507 281 L N 0.428 121.628 121.223 -0.037 0.000 1.944 281 L HA -0.034 4.305 4.340 -0.000 0.000 0.218 281 L C 2.486 179.274 176.870 -0.136 0.000 1.075 281 L CA 3.121 57.901 54.840 -0.099 0.000 0.767 281 L CB -0.499 41.537 42.059 -0.039 0.000 0.890 281 L HN 0.233 nan 8.230 nan 0.000 0.434 282 D N -0.370 119.977 120.400 -0.088 0.000 2.191 282 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 282 D C 2.053 178.309 176.300 -0.073 0.000 1.007 282 D CA 2.044 55.997 54.000 -0.079 0.000 0.865 282 D CB -0.234 40.542 40.800 -0.041 0.000 0.929 282 D HN 0.533 nan 8.370 nan 0.000 0.447 283 E N 0.130 120.297 120.200 -0.056 0.000 2.031 283 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 283 E C 2.214 178.786 176.600 -0.047 0.000 0.994 283 E CA 1.573 57.949 56.400 -0.040 0.000 0.800 283 E CB -0.243 29.440 29.700 -0.028 0.000 0.752 283 E HN 0.323 nan 8.360 nan 0.000 0.447 284 S N 0.211 115.868 115.700 -0.072 0.000 2.447 284 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 284 S C 1.911 176.457 174.600 -0.090 0.000 1.006 284 S CA 0.861 59.020 58.200 -0.069 0.000 0.957 284 S CB -0.207 62.948 63.200 -0.074 0.000 0.773 284 S HN 0.137 nan 8.310 nan 0.000 0.507 285 M N 0.590 120.074 119.600 -0.194 0.000 2.419 285 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 285 M C 2.352 178.673 176.300 0.037 0.000 1.082 285 M CA 0.988 56.149 55.300 -0.233 0.000 1.119 285 M CB -0.323 32.044 32.600 -0.388 0.000 1.398 285 M HN 0.326 nan 8.290 nan 0.000 0.453 286 K N 0.360 120.761 120.400 0.003 0.000 2.116 286 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 286 K C 1.865 178.494 176.600 0.049 0.000 1.052 286 K CA 0.665 56.971 56.287 0.031 0.000 0.952 286 K CB 0.156 32.660 32.500 0.007 0.000 0.729 286 K HN 0.056 nan 8.250 nan 0.000 0.446 287 V N 1.766 121.705 119.914 0.042 0.000 2.324 287 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 287 V C 1.910 178.046 176.094 0.070 0.000 1.060 287 V CA 2.402 64.730 62.300 0.046 0.000 1.042 287 V CB -0.498 31.346 31.823 0.035 0.000 0.650 287 V HN 0.489 nan 8.190 nan 0.000 0.450 288 D N -0.163 120.316 120.400 0.131 0.000 2.084 288 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 288 D C 2.130 178.485 176.300 0.092 0.000 0.985 288 D CA 1.518 55.602 54.000 0.140 0.000 0.826 288 D CB -0.231 40.740 40.800 0.286 0.000 0.978 288 D HN 0.362 nan 8.370 nan 0.000 0.456 289 A N 0.139 123.030 122.820 0.119 0.000 1.883 289 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 289 A C 2.212 179.821 177.584 0.042 0.000 1.186 289 A CA 1.773 53.855 52.037 0.074 0.000 0.624 289 A CB -0.896 18.155 19.000 0.085 0.000 0.822 289 A HN 0.405 nan 8.150 nan 0.000 0.444 290 Q N -0.948 118.876 119.800 0.040 0.000 2.248 290 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 290 Q C 2.138 178.149 176.000 0.019 0.000 0.984 290 Q CA 1.272 57.090 55.803 0.025 0.000 0.875 290 Q CB -0.345 28.407 28.738 0.022 0.000 0.910 290 Q HN 0.718 nan 8.270 nan 0.000 0.433 291 A N -0.490 122.342 122.820 0.020 0.000 2.169 291 A HA 0.252 4.572 4.320 -0.000 0.000 0.212 291 A C 1.545 179.131 177.584 0.004 0.000 1.153 291 A CA 0.935 52.978 52.037 0.010 0.000 0.756 291 A CB -0.004 19.002 19.000 0.010 0.000 0.813 291 A HN 0.462 nan 8.150 nan 0.000 0.471 292 G N -1.969 106.834 108.800 0.006 0.000 2.159 292 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.227 292 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.227 292 G C 0.757 175.650 174.900 -0.013 0.000 0.986 292 G CA 0.192 45.291 45.100 -0.001 0.000 0.651 292 G HN 1.351 nan 8.290 nan 0.000 0.523 293 G N -0.667 108.122 108.800 -0.017 0.000 2.664 293 G HA2 0.582 4.542 3.960 -0.000 0.000 0.242 293 G HA3 0.582 4.542 3.960 -0.000 0.000 0.242 293 G C 0.933 175.796 174.900 -0.062 0.000 1.225 293 G CA 0.674 45.744 45.100 -0.051 0.000 0.849 293 G HN 1.485 nan 8.290 nan 0.000 0.581 294 A N 0.009 122.762 122.820 -0.111 0.000 2.551 294 A HA 0.612 4.931 4.320 -0.000 0.000 0.252 294 A C 2.116 179.586 177.584 -0.191 0.000 1.199 294 A CA 1.222 53.198 52.037 -0.102 0.000 0.972 294 A CB -0.013 18.944 19.000 -0.071 0.000 1.153 294 A HN 1.328 nan 8.150 nan 0.000 0.559 295 A N -0.030 122.566 122.820 -0.374 0.000 1.958 295 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 295 A C 1.227 178.367 177.584 -0.739 0.000 1.178 295 A CA 1.828 53.449 52.037 -0.694 0.000 0.642 295 A CB -0.674 17.639 19.000 -1.145 0.000 0.816 295 A HN 0.557 nan 8.150 nan 0.000 0.453 296 F N -0.109 119.837 119.950 -0.008 0.000 2.647 296 F HA 0.263 4.790 4.527 -0.000 0.000 0.300 296 F C 0.046 175.846 175.800 -0.000 0.000 1.106 296 F CA -1.675 56.322 58.000 -0.004 0.000 1.313 296 F CB -0.725 38.272 39.000 -0.005 0.000 1.007 296 F HN 0.009 nan 8.300 nan 0.000 0.536 297 D N 0.673 121.116 120.400 0.072 0.000 2.658 297 D HA 0.295 4.935 4.640 -0.000 0.000 0.230 297 D C 1.318 177.656 176.300 0.064 0.000 1.118 297 D CA 2.324 56.354 54.000 0.050 0.000 0.848 297 D CB 0.326 41.130 40.800 0.007 0.000 1.160 297 D HN 0.531 nan 8.370 nan 0.000 0.497 298 G N 1.723 110.559 108.800 0.060 0.000 2.176 298 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.232 298 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.232 298 G C 0.833 175.771 174.900 0.063 0.000 0.986 298 G CA 0.031 45.163 45.100 0.053 0.000 0.643 298 G HN 1.306 nan 8.290 nan 0.000 0.522 299 G N -1.732 107.118 108.800 0.084 0.000 2.633 299 G HA2 0.031 3.991 3.960 -0.000 0.000 0.263 299 G HA3 0.031 3.991 3.960 -0.000 0.000 0.263 299 G C 0.696 175.658 174.900 0.103 0.000 1.310 299 G CA 0.761 45.911 45.100 0.084 0.000 0.914 299 G HN 1.532 nan 8.290 nan 0.000 0.569 300 V N 0.961 120.921 119.914 0.077 0.000 3.253 300 V HA 0.274 4.394 4.120 -0.000 0.000 0.320 300 V C 0.139 176.277 176.094 0.073 0.000 1.442 300 V CA 0.576 62.931 62.300 0.091 0.000 1.097 300 V CB 0.188 32.049 31.823 0.063 0.000 1.008 300 V HN 0.649 nan 8.190 nan 0.000 0.463 301 D N 0.173 120.606 120.400 0.054 0.000 2.181 301 D HA 0.490 5.130 4.640 -0.000 0.000 0.248 301 D C -0.244 176.077 176.300 0.036 0.000 1.020 301 D CA -0.173 53.851 54.000 0.041 0.000 0.891 301 D CB 2.592 43.409 40.800 0.027 0.000 1.187 301 D HN 0.127 nan 8.370 nan 0.000 0.443 302 L N 0.000 121.241 121.223 0.029 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.855 54.840 0.025 0.000 0.813 302 L CB 0.000 42.073 42.059 0.024 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502