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 3k17_1_B DATA FIRST_RESID 7 DATA SEQUENCE NKLQVKIPGK LYVAGEYAVV ESGHTAILTA VNRYITLTLE DSERNELWIP DATA SEQUENCE HYENPVSWPI GGELKPDGEH WTFTAEAINI ATTFLKSEGI ELTPVKXVIE DATA SEQUENCE TELIDQSGAK YGLGSSAAAT VAVINALXTK FYPEISXLKK FKLAALSHLV DATA SEQUENCE VQGNGSCGDI ASCXYGGWIA YTTFDQEWVK HRLAYKSLEW FXKEPWPXLQ DATA SEQUENCE IETLEEPVPT FSVGWTGTPV STGKLVSQIH AFKQEDSKNY QHFLTRNNEI DATA SEQUENCE XKQIIQAFHT KDEELLYSSI KENRRILQEL GTKAGVNIET SLLKELADSA DATA SEQUENCE ENXGGAGKSS GSGGGDCGIA FSKTKELAEK LVNEWEKLGI KHLPFHTGRV DATA SEQUENCE QITEG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.498 175.510 -0.020 0.000 1.280 7 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 7 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 8 K N 0.657 121.047 120.400 -0.016 0.000 2.229 8 K HA 0.263 4.582 4.320 -0.001 0.000 0.250 8 K C -0.076 176.515 176.600 -0.014 0.000 1.016 8 K CA -0.375 55.904 56.287 -0.012 0.000 0.866 8 K CB 0.918 33.416 32.500 -0.004 0.000 1.028 8 K HN 0.067 nan 8.250 nan 0.000 0.514 9 L N 0.613 121.831 121.223 -0.008 0.000 2.282 9 L HA 0.203 4.543 4.340 -0.001 0.000 0.288 9 L C -0.702 176.171 176.870 0.004 0.000 1.033 9 L CA 0.035 54.870 54.840 -0.008 0.000 0.807 9 L CB 1.413 43.466 42.059 -0.011 0.000 1.209 9 L HN 0.685 nan 8.230 nan 0.000 0.423 10 Q N 3.822 123.618 119.800 -0.006 0.000 2.333 10 Q HA 0.631 4.970 4.340 -0.001 0.000 0.267 10 Q C -1.889 174.107 176.000 -0.007 0.000 1.012 10 Q CA -0.732 55.068 55.803 -0.004 0.000 0.824 10 Q CB 2.029 30.754 28.738 -0.022 0.000 1.290 10 Q HN 0.612 nan 8.270 nan 0.000 0.449 11 V N 4.578 124.498 119.914 0.010 0.000 2.444 11 V HA 0.390 4.509 4.120 -0.001 0.000 0.294 11 V C -0.835 175.268 176.094 0.015 0.000 1.022 11 V CA -0.711 61.596 62.300 0.012 0.000 0.850 11 V CB 1.797 33.642 31.823 0.037 0.000 0.992 11 V HN 0.697 nan 8.190 nan 0.000 0.426 12 K N 5.708 126.100 120.400 -0.013 0.000 2.293 12 K HA 0.611 4.931 4.320 -0.001 0.000 0.267 12 K C -1.138 175.544 176.600 0.136 0.000 1.010 12 K CA -0.607 55.679 56.287 -0.003 0.000 0.875 12 K CB 1.652 34.000 32.500 -0.254 0.000 1.106 12 K HN 0.393 nan 8.250 nan 0.000 0.450 13 I N 5.733 126.441 120.570 0.230 0.000 2.362 13 I HA 0.289 4.458 4.170 -0.001 0.000 0.289 13 I C -2.070 174.183 176.117 0.227 0.000 0.994 13 I CA -3.068 58.355 61.300 0.206 0.000 1.158 13 I CB 1.152 39.208 38.000 0.094 0.000 1.315 13 I HN 0.394 nan 8.210 nan 0.000 0.451 14 P HA 0.158 nan 4.420 nan 0.000 0.274 14 P C 0.145 177.313 177.300 -0.219 0.000 1.237 14 P CA -0.026 62.867 63.100 -0.345 0.000 0.793 14 P CB 1.215 32.739 31.700 -0.293 0.000 0.977 15 G N 1.637 110.272 108.800 -0.274 0.000 2.563 15 G HA2 0.515 4.474 3.960 -0.001 0.000 0.283 15 G HA3 0.515 4.474 3.960 -0.001 0.000 0.283 15 G C -0.465 174.341 174.900 -0.156 0.000 1.309 15 G CA -0.426 44.577 45.100 -0.162 0.000 1.022 15 G HN 0.664 nan 8.290 nan 0.000 0.501 16 K N -1.799 118.520 120.400 -0.135 0.000 2.482 16 K HA 0.768 5.087 4.320 -0.001 0.000 0.257 16 K C -1.359 175.156 176.600 -0.141 0.000 0.969 16 K CA -0.829 55.353 56.287 -0.176 0.000 0.842 16 K CB 1.973 34.331 32.500 -0.237 0.000 1.359 16 K HN 0.327 nan 8.250 nan 0.000 0.441 17 L N 2.255 123.366 121.223 -0.187 0.000 2.470 17 L HA 0.422 4.761 4.340 -0.001 0.000 0.268 17 L C -1.288 175.495 176.870 -0.146 0.000 0.964 17 L CA -1.047 53.738 54.840 -0.092 0.000 0.839 17 L CB 1.683 43.734 42.059 -0.012 0.000 1.276 17 L HN 0.649 nan 8.230 nan 0.000 0.403 18 Y N 2.279 122.562 120.300 -0.030 0.000 2.377 18 Y HA 0.094 4.643 4.550 -0.001 0.000 0.330 18 Y C 0.960 176.888 175.900 0.047 0.000 1.108 18 Y CA 0.243 58.338 58.100 -0.009 0.000 1.308 18 Y CB 1.347 39.806 38.460 -0.003 0.000 1.216 18 Y HN 0.305 nan 8.280 nan 0.000 0.518 19 V N 2.106 122.147 119.914 0.213 0.000 2.922 19 V HA 0.370 4.489 4.120 -0.001 0.000 0.242 19 V C 0.489 176.764 176.094 0.302 0.000 1.094 19 V CA 0.882 63.343 62.300 0.268 0.000 1.106 19 V CB -0.071 31.932 31.823 0.300 0.000 0.799 19 V HN 0.774 nan 8.190 nan 0.000 0.474 20 A N -1.666 121.321 122.820 0.277 0.000 2.605 20 A HA 0.601 4.920 4.320 -0.001 0.000 0.294 20 A C 0.525 178.234 177.584 0.208 0.000 1.062 20 A CA 0.313 52.488 52.037 0.231 0.000 0.682 20 A CB 0.892 20.019 19.000 0.212 0.000 1.278 20 A HN 1.204 nan 8.150 nan 0.000 0.410 21 G N 0.270 109.165 108.800 0.159 0.000 2.157 21 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.239 21 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.239 21 G C -0.022 174.939 174.900 0.102 0.000 0.982 21 G CA 0.532 45.707 45.100 0.124 0.000 0.650 21 G HN 1.053 nan 8.290 nan 0.000 0.527 22 E N -1.174 119.052 120.200 0.044 0.000 2.438 22 E HA 0.425 4.775 4.350 -0.001 0.000 0.261 22 E C 1.089 177.769 176.600 0.134 0.000 1.103 22 E CA 0.437 56.725 56.400 -0.187 0.000 0.959 22 E CB 0.169 29.713 29.700 -0.260 0.000 0.958 22 E HN 0.479 nan 8.360 nan 0.000 0.447 23 Y N -0.567 119.729 120.300 -0.007 0.000 2.742 23 Y HA -0.436 4.114 4.550 -0.001 0.000 0.485 23 Y C 1.916 177.972 175.900 0.261 0.000 1.119 23 Y CA 1.800 59.989 58.100 0.148 0.000 2.917 23 Y CB -1.930 36.637 38.460 0.178 0.000 0.951 23 Y HN 0.597 nan 8.280 nan 0.000 0.562 24 A N 0.024 123.143 122.820 0.499 0.000 1.978 24 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 24 A C 2.165 179.798 177.584 0.083 0.000 1.170 24 A CA 2.123 54.282 52.037 0.203 0.000 0.636 24 A CB -0.988 17.944 19.000 -0.112 0.000 0.810 24 A HN 0.688 nan 8.150 nan 0.000 0.448 25 V N 0.929 120.912 119.914 0.115 0.000 2.867 25 V HA -0.195 3.925 4.120 -0.001 0.000 0.260 25 V C 2.474 178.622 176.094 0.090 0.000 1.099 25 V CA 2.050 64.427 62.300 0.127 0.000 1.122 25 V CB -0.496 31.427 31.823 0.167 0.000 0.708 25 V HN 0.636 nan 8.190 nan 0.000 0.490 26 V N -1.531 118.425 119.914 0.071 0.000 2.720 26 V HA -0.016 4.103 4.120 -0.001 0.000 0.256 26 V C 1.119 177.220 176.094 0.013 0.000 1.082 26 V CA 0.845 63.181 62.300 0.059 0.000 1.101 26 V CB -0.820 31.067 31.823 0.106 0.000 0.693 26 V HN 0.507 nan 8.190 nan 0.000 0.479 27 E N 2.123 122.280 120.200 -0.072 0.000 2.360 27 E HA 0.299 4.648 4.350 -0.001 0.000 0.269 27 E C 0.357 176.920 176.600 -0.061 0.000 1.022 27 E CA 0.133 56.421 56.400 -0.187 0.000 0.887 27 E CB 1.184 30.456 29.700 -0.713 0.000 0.990 27 E HN 0.534 nan 8.360 nan 0.000 0.426 28 S N 1.087 116.797 115.700 0.016 0.000 2.558 28 S HA 0.212 4.682 4.470 -0.001 0.000 0.293 28 S C 1.309 176.008 174.600 0.164 0.000 1.292 28 S CA 0.623 58.855 58.200 0.053 0.000 1.063 28 S CB 0.372 63.616 63.200 0.073 0.000 0.831 28 S HN 0.771 nan 8.310 nan 0.000 0.499 29 G N 1.698 110.541 108.800 0.070 0.000 2.175 29 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.265 29 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.265 29 G C -0.176 174.736 174.900 0.019 0.000 0.979 29 G CA 0.449 45.569 45.100 0.033 0.000 0.663 29 G HN 0.783 nan 8.290 nan 0.000 0.533 30 H N 0.136 119.162 119.070 -0.074 0.000 2.482 30 H HA 0.665 5.220 4.556 -0.001 0.000 0.344 30 H C 0.447 175.732 175.328 -0.072 0.000 1.151 30 H CA 0.511 56.521 56.048 -0.063 0.000 1.300 30 H CB 1.311 31.052 29.762 -0.035 0.000 1.494 30 H HN 0.125 nan 8.280 nan 0.000 0.542 31 T N 1.508 116.065 114.554 0.005 0.000 2.823 31 T HA 0.749 5.099 4.350 -0.001 0.000 0.279 31 T C -0.397 174.340 174.700 0.062 0.000 0.998 31 T CA -0.707 61.388 62.100 -0.009 0.000 0.994 31 T CB 1.289 70.110 68.868 -0.079 0.000 0.960 31 T HN 0.710 nan 8.240 nan 0.000 0.448 32 A N 2.800 125.696 122.820 0.126 0.000 2.469 32 A HA 0.853 5.173 4.320 -0.001 0.000 0.299 32 A C -1.128 176.530 177.584 0.123 0.000 1.098 32 A CA -0.784 51.365 52.037 0.187 0.000 0.737 32 A CB 1.046 20.266 19.000 0.368 0.000 1.312 32 A HN 0.675 nan 8.150 nan 0.000 0.414 33 I N 1.096 121.738 120.570 0.119 0.000 2.412 33 I HA 0.580 4.750 4.170 -0.001 0.000 0.296 33 I C -0.710 175.410 176.117 0.005 0.000 0.987 33 I CA -0.310 61.008 61.300 0.029 0.000 1.180 33 I CB 0.856 38.900 38.000 0.073 0.000 1.340 33 I HN 0.504 nan 8.210 nan 0.000 0.455 34 L N 4.041 125.190 121.223 -0.122 0.000 2.415 34 L HA 0.651 4.991 4.340 -0.001 0.000 0.256 34 L C -0.082 176.536 176.870 -0.420 0.000 1.010 34 L CA -0.361 54.307 54.840 -0.288 0.000 0.826 34 L CB 2.287 44.093 42.059 -0.421 0.000 1.405 34 L HN 0.547 nan 8.230 nan 0.000 0.410 35 T N 0.360 114.542 114.554 -0.619 0.000 2.916 35 T HA 0.831 5.181 4.350 -0.001 0.000 0.298 35 T C -0.816 173.592 174.700 -0.486 0.000 1.031 35 T CA -0.283 61.260 62.100 -0.930 0.000 0.993 35 T CB 1.371 69.075 68.868 -1.940 0.000 1.045 35 T HN 0.790 nan 8.240 nan 0.000 0.454 36 A N 2.960 125.576 122.820 -0.340 0.000 2.304 36 A HA 0.756 5.076 4.320 -0.001 0.000 0.271 36 A C 0.360 177.889 177.584 -0.092 0.000 1.091 36 A CA -0.357 51.565 52.037 -0.192 0.000 0.812 36 A CB 0.231 19.148 19.000 -0.139 0.000 1.056 36 A HN 1.355 nan 8.150 nan 0.000 0.489 37 V N -0.271 119.573 119.914 -0.117 0.000 2.919 37 V HA 0.460 4.580 4.120 -0.001 0.000 0.316 37 V C 0.559 176.453 176.094 -0.333 0.000 1.077 37 V CA -0.649 61.613 62.300 -0.064 0.000 0.977 37 V CB 1.827 33.659 31.823 0.015 0.000 1.039 37 V HN 0.910 nan 8.190 nan 0.000 0.441 38 N N 0.895 119.433 118.700 -0.270 0.000 2.535 38 N HA 0.018 4.757 4.740 -0.001 0.000 0.203 38 N C 0.040 175.398 175.510 -0.254 0.000 1.301 38 N CA -0.072 52.842 53.050 -0.227 0.000 0.859 38 N CB -0.372 38.108 38.487 -0.010 0.000 1.055 38 N HN 0.684 nan 8.380 nan 0.000 0.457 39 R N 0.160 120.393 120.500 -0.445 0.000 2.494 39 R HA 0.455 4.794 4.340 -0.001 0.000 0.305 39 R C -1.001 175.025 176.300 -0.456 0.000 0.959 39 R CA -0.455 55.494 56.100 -0.253 0.000 0.864 39 R CB 0.838 31.049 30.300 -0.149 0.000 1.159 39 R HN 0.108 nan 8.270 nan 0.000 0.446 40 Y N 1.529 121.824 120.300 -0.007 0.000 2.659 40 Y HA 0.565 5.115 4.550 -0.001 0.000 0.333 40 Y C 0.069 175.971 175.900 0.003 0.000 1.064 40 Y CA -1.245 56.852 58.100 -0.005 0.000 1.141 40 Y CB 1.469 39.923 38.460 -0.009 0.000 1.316 40 Y HN 0.170 nan 8.280 nan 0.000 0.509 41 I N 1.401 122.089 120.570 0.197 0.000 2.389 41 I HA 0.272 4.442 4.170 -0.001 0.000 0.288 41 I C -0.751 175.440 176.117 0.124 0.000 0.999 41 I CA -0.471 60.900 61.300 0.118 0.000 1.129 41 I CB 1.464 39.513 38.000 0.081 0.000 1.288 41 I HN 0.625 nan 8.210 nan 0.000 0.444 42 T N 7.670 122.280 114.554 0.093 0.000 2.770 42 T HA 0.501 4.851 4.350 -0.001 0.000 0.283 42 T C -0.251 174.493 174.700 0.072 0.000 0.988 42 T CA -0.375 61.764 62.100 0.066 0.000 0.957 42 T CB 1.427 70.318 68.868 0.038 0.000 0.930 42 T HN 0.369 nan 8.240 nan 0.000 0.443 43 L N 3.561 124.829 121.223 0.074 0.000 2.333 43 L HA 0.601 4.941 4.340 -0.001 0.000 0.280 43 L C -0.604 176.312 176.870 0.077 0.000 1.004 43 L CA -0.400 54.498 54.840 0.096 0.000 0.820 43 L CB 1.413 43.541 42.059 0.115 0.000 1.247 43 L HN 0.560 nan 8.230 nan 0.000 0.416 44 T N 6.116 120.720 114.554 0.082 0.000 2.772 44 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 44 T C -0.527 174.225 174.700 0.085 0.000 0.994 44 T CA -0.248 61.888 62.100 0.060 0.000 0.951 44 T CB 1.266 70.152 68.868 0.031 0.000 0.933 44 T HN 0.473 nan 8.240 nan 0.000 0.447 45 L N 4.174 125.441 121.223 0.074 0.000 2.325 45 L HA 0.762 5.101 4.340 -0.001 0.000 0.278 45 L C -0.531 176.370 176.870 0.053 0.000 1.023 45 L CA -0.439 54.454 54.840 0.089 0.000 0.811 45 L CB 1.104 43.220 42.059 0.094 0.000 1.249 45 L HN 0.786 nan 8.230 nan 0.000 0.431 46 E N 2.160 122.397 120.200 0.062 0.000 2.407 46 E HA 0.321 4.671 4.350 -0.001 0.000 0.279 46 E C -1.834 174.791 176.600 0.041 0.000 1.012 46 E CA -1.040 55.381 56.400 0.034 0.000 0.800 46 E CB 1.254 30.971 29.700 0.028 0.000 1.276 46 E HN 0.398 nan 8.360 nan 0.000 0.452 47 D N 1.057 121.468 120.400 0.019 0.000 2.382 47 D HA 0.269 4.909 4.640 -0.001 0.000 0.240 47 D C -0.070 176.247 176.300 0.029 0.000 1.146 47 D CA 0.565 54.578 54.000 0.023 0.000 0.897 47 D CB 1.334 42.139 40.800 0.008 0.000 1.197 47 D HN 0.552 nan 8.370 nan 0.000 0.432 48 S N 0.021 115.736 115.700 0.024 0.000 2.672 48 S HA 0.260 4.730 4.470 -0.001 0.000 0.271 48 S C 0.443 175.040 174.600 -0.004 0.000 1.171 48 S CA -0.761 57.450 58.200 0.019 0.000 0.817 48 S CB 1.871 65.090 63.200 0.033 0.000 1.150 48 S HN 0.254 nan 8.310 nan 0.000 0.478 49 E N 0.707 120.902 120.200 -0.008 0.000 2.122 49 E HA 0.097 4.446 4.350 -0.001 0.000 0.190 49 E C 0.729 177.294 176.600 -0.058 0.000 0.977 49 E CA 0.905 57.291 56.400 -0.024 0.000 0.820 49 E CB -0.117 29.575 29.700 -0.014 0.000 0.770 49 E HN 0.729 nan 8.360 nan 0.000 0.462 50 R N 0.251 120.704 120.500 -0.078 0.000 2.771 50 R HA 0.407 4.746 4.340 -0.001 0.000 0.274 50 R C -0.359 175.806 176.300 -0.226 0.000 0.987 50 R CA -0.803 55.203 56.100 -0.155 0.000 0.908 50 R CB 0.799 31.017 30.300 -0.137 0.000 1.213 50 R HN -0.312 nan 8.270 nan 0.000 0.468 51 N N 1.483 119.915 118.700 -0.447 0.000 2.454 51 N HA 0.066 4.806 4.740 -0.001 0.000 0.254 51 N C -0.914 174.308 175.510 -0.481 0.000 1.228 51 N CA 0.386 53.013 53.050 -0.705 0.000 0.900 51 N CB 0.723 38.116 38.487 -1.823 0.000 1.089 51 N HN 0.550 nan 8.380 nan 0.000 0.449 52 E N 0.924 121.002 120.200 -0.202 0.000 2.291 52 E HA 0.287 4.637 4.350 -0.001 0.000 0.276 52 E C -1.252 175.494 176.600 0.244 0.000 0.896 52 E CA -0.684 55.712 56.400 -0.008 0.000 0.774 52 E CB 2.139 31.880 29.700 0.069 0.000 1.227 52 E HN 0.186 nan 8.360 nan 0.000 0.413 53 L N 3.473 124.827 121.223 0.219 0.000 2.325 53 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 53 L C -1.684 175.400 176.870 0.357 0.000 1.004 53 L CA -0.337 54.716 54.840 0.355 0.000 0.823 53 L CB 0.794 43.044 42.059 0.318 0.000 1.236 53 L HN 0.546 nan 8.230 nan 0.000 0.415 54 W N 7.815 129.343 121.300 0.380 0.000 2.411 54 W HA 0.523 5.183 4.660 -0.001 0.000 0.317 54 W C -0.431 176.273 176.519 0.309 0.000 1.030 54 W CA -0.642 56.920 57.345 0.363 0.000 1.239 54 W CB 1.810 31.406 29.460 0.225 0.000 1.304 54 W HN 0.495 nan 8.180 nan 0.000 0.437 55 I N 1.873 122.722 120.570 0.465 0.000 2.740 55 I HA 0.511 4.680 4.170 -0.001 0.000 0.303 55 I C -1.872 174.328 176.117 0.140 0.000 1.044 55 I CA -2.878 58.558 61.300 0.227 0.000 1.064 55 I CB 2.200 40.230 38.000 0.051 0.000 1.249 55 I HN 0.013 nan 8.210 nan 0.000 0.433 56 P HA -0.169 nan 4.420 nan 0.000 0.226 56 P C 0.942 178.201 177.300 -0.068 0.000 1.146 56 P CA 1.310 64.423 63.100 0.021 0.000 0.773 56 P CB -0.212 31.495 31.700 0.011 0.000 0.772 57 H N -2.082 116.823 119.070 -0.275 0.000 2.582 57 H HA 0.106 4.662 4.556 -0.001 0.000 0.269 57 H C -0.164 174.783 175.328 -0.635 0.000 0.962 57 H CA 0.465 56.192 56.048 -0.535 0.000 1.230 57 H CB 0.340 29.611 29.762 -0.818 0.000 1.445 57 H HN 0.050 nan 8.280 nan 0.000 0.528 58 Y N 0.895 121.143 120.300 -0.086 0.000 2.468 58 Y HA 0.186 4.736 4.550 -0.001 0.000 0.342 58 Y C 1.530 177.476 175.900 0.076 0.000 1.021 58 Y CA -0.815 57.269 58.100 -0.026 0.000 1.079 58 Y CB 1.662 40.116 38.460 -0.011 0.000 1.226 58 Y HN 0.038 nan 8.280 nan 0.000 0.460 59 E N 1.445 121.801 120.200 0.260 0.000 2.046 59 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 59 E C -0.485 176.301 176.600 0.310 0.000 0.982 59 E CA 0.580 57.120 56.400 0.233 0.000 0.800 59 E CB 0.113 29.908 29.700 0.157 0.000 0.756 59 E HN 0.753 nan 8.360 nan 0.000 0.449 60 N N 1.590 120.435 118.700 0.242 0.000 2.509 60 N HA 0.227 4.967 4.740 -0.001 0.000 0.287 60 N C -2.499 173.016 175.510 0.008 0.000 1.121 60 N CA -1.505 51.621 53.050 0.127 0.000 0.977 60 N CB 1.495 40.024 38.487 0.070 0.000 1.167 60 N HN 0.145 nan 8.380 nan 0.000 0.476 61 P HA 0.197 nan 4.420 nan 0.000 0.281 61 P C -0.899 176.143 177.300 -0.429 0.000 1.281 61 P CA -0.422 62.290 63.100 -0.646 0.000 0.811 61 P CB 1.147 31.712 31.700 -1.892 0.000 1.154 62 V N -3.271 116.335 119.914 -0.513 0.000 2.815 62 V HA 0.827 4.946 4.120 -0.001 0.000 0.314 62 V C -0.153 175.828 176.094 -0.188 0.000 1.064 62 V CA -0.760 61.238 62.300 -0.504 0.000 0.952 62 V CB 1.272 32.499 31.823 -0.994 0.000 1.020 62 V HN 0.687 nan 8.190 nan 0.000 0.439 63 S N 1.844 117.496 115.700 -0.081 0.000 2.599 63 S HA 0.938 5.407 4.470 -0.001 0.000 0.287 63 S C -1.528 173.190 174.600 0.196 0.000 1.105 63 S CA -0.449 57.757 58.200 0.010 0.000 0.899 63 S CB 1.784 64.895 63.200 -0.148 0.000 1.100 63 S HN 1.397 nan 8.310 nan 0.000 0.482 64 W N 1.796 123.013 121.300 -0.137 0.000 3.146 64 W HA 0.667 5.326 4.660 -0.001 0.000 0.319 64 W C -3.106 173.365 176.519 -0.079 0.000 1.258 64 W CA -1.903 55.373 57.345 -0.115 0.000 1.189 64 W CB -0.133 29.254 29.460 -0.121 0.000 1.412 64 W HN 0.469 nan 8.180 nan 0.000 0.567 65 P HA 0.056 nan 4.420 nan 0.000 0.265 65 P C -0.079 177.148 177.300 -0.121 0.000 1.193 65 P CA 0.313 63.369 63.100 -0.074 0.000 0.765 65 P CB 0.910 32.614 31.700 0.007 0.000 0.823 66 I N 2.387 122.855 120.570 -0.170 0.000 2.828 66 I HA 0.051 4.221 4.170 -0.001 0.000 0.292 66 I C 1.855 177.943 176.117 -0.049 0.000 1.206 66 I CA 1.759 62.972 61.300 -0.145 0.000 1.420 66 I CB -1.123 36.810 38.000 -0.111 0.000 1.368 66 I HN 0.798 nan 8.210 nan 0.000 0.556 67 G N 3.643 112.435 108.800 -0.012 0.000 2.162 67 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 67 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 67 G C 0.542 175.475 174.900 0.056 0.000 0.976 67 G CA 0.085 45.186 45.100 0.002 0.000 0.655 67 G HN 1.099 nan 8.290 nan 0.000 0.533 68 G N -0.581 108.303 108.800 0.140 0.000 2.642 68 G HA2 0.710 4.669 3.960 -0.001 0.000 0.291 68 G HA3 0.710 4.669 3.960 -0.001 0.000 0.291 68 G C -0.096 174.921 174.900 0.195 0.000 1.345 68 G CA -0.028 45.161 45.100 0.149 0.000 1.043 68 G HN 0.873 nan 8.290 nan 0.000 0.528 69 E N -1.172 119.078 120.200 0.084 0.000 2.231 69 E HA 0.488 4.837 4.350 -0.001 0.000 0.277 69 E C -1.066 175.448 176.600 -0.143 0.000 0.999 69 E CA -0.880 55.489 56.400 -0.051 0.000 0.827 69 E CB 2.061 31.724 29.700 -0.062 0.000 1.101 69 E HN 0.269 nan 8.360 nan 0.000 0.393 70 L N 3.307 124.264 121.223 -0.443 0.000 2.255 70 L HA 0.263 4.602 4.340 -0.001 0.000 0.289 70 L C -0.818 175.858 176.870 -0.323 0.000 1.046 70 L CA -0.163 54.346 54.840 -0.551 0.000 0.816 70 L CB 0.242 41.623 42.059 -1.130 0.000 1.197 70 L HN 0.699 nan 8.230 nan 0.000 0.427 71 K N 5.454 125.725 120.400 -0.214 0.000 2.954 71 K HA 0.487 4.806 4.320 -0.001 0.000 0.171 71 K C -2.707 173.800 176.600 -0.155 0.000 1.079 71 K CA -1.146 55.045 56.287 -0.160 0.000 0.908 71 K CB 0.260 32.697 32.500 -0.106 0.000 1.142 71 K HN 0.405 nan 8.250 nan 0.000 0.613 72 P HA 0.158 nan 4.420 nan 0.000 0.276 72 P C -0.332 176.914 177.300 -0.089 0.000 1.244 72 P CA -0.202 62.750 63.100 -0.246 0.000 0.801 72 P CB 1.239 32.584 31.700 -0.591 0.000 1.006 73 D N 0.579 120.948 120.400 -0.052 0.000 2.149 73 D HA -0.038 4.601 4.640 -0.001 0.000 0.201 73 D C 1.265 177.633 176.300 0.113 0.000 0.972 73 D CA 0.796 54.807 54.000 0.019 0.000 0.835 73 D CB -0.465 40.340 40.800 0.008 0.000 0.966 73 D HN 0.584 nan 8.370 nan 0.000 0.476 74 G N 1.360 110.294 108.800 0.223 0.000 2.287 74 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.235 74 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.235 74 G C 0.785 175.893 174.900 0.348 0.000 1.258 74 G CA -0.082 45.233 45.100 0.359 0.000 0.884 74 G HN 0.138 nan 8.290 nan 0.000 0.518 75 E N 0.903 121.280 120.200 0.294 0.000 2.208 75 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 75 E C 1.076 177.703 176.600 0.045 0.000 0.988 75 E CA 0.591 57.079 56.400 0.147 0.000 0.828 75 E CB 0.087 29.855 29.700 0.114 0.000 0.763 75 E HN 0.716 nan 8.360 nan 0.000 0.478 76 H N -2.089 116.956 119.070 -0.042 0.000 2.524 76 H HA 0.101 4.657 4.556 -0.001 0.000 0.280 76 H C 0.111 175.390 175.328 -0.082 0.000 1.018 76 H CA 0.292 56.208 56.048 -0.221 0.000 1.165 76 H CB -0.106 29.162 29.762 -0.822 0.000 1.411 76 H HN 0.282 nan 8.280 nan 0.000 0.569 77 W N -0.575 120.861 121.300 0.228 0.000 2.996 77 W HA 0.036 4.695 4.660 -0.001 0.000 0.270 77 W C 1.795 178.325 176.519 0.019 0.000 1.280 77 W CA 0.245 57.669 57.345 0.133 0.000 1.549 77 W CB 0.239 29.724 29.460 0.042 0.000 1.079 77 W HN -0.008 nan 8.180 nan 0.000 0.629 78 T N 1.372 116.020 114.554 0.157 0.000 2.565 78 T HA -0.313 4.037 4.350 -0.001 0.000 0.265 78 T C 1.381 176.024 174.700 -0.096 0.000 1.082 78 T CA 1.939 64.005 62.100 -0.056 0.000 1.173 78 T CB -0.845 67.873 68.868 -0.250 0.000 0.864 78 T HN -0.054 nan 8.240 nan 0.000 0.425 79 F N 1.798 121.738 119.950 -0.016 0.000 2.069 79 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 79 F C 3.053 178.864 175.800 0.019 0.000 1.113 79 F CA 1.692 59.675 58.000 -0.028 0.000 1.214 79 F CB -1.356 37.620 39.000 -0.039 0.000 0.978 79 F HN 0.292 nan 8.300 nan 0.000 0.474 80 T N -2.050 112.662 114.554 0.263 0.000 2.821 80 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 80 T C 2.129 176.880 174.700 0.085 0.000 1.046 80 T CA 0.975 63.190 62.100 0.192 0.000 1.139 80 T CB -0.931 68.087 68.868 0.249 0.000 0.871 80 T HN 0.198 nan 8.240 nan 0.000 0.454 81 A N 1.832 124.685 122.820 0.055 0.000 1.898 81 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 81 A C 2.307 179.818 177.584 -0.121 0.000 1.181 81 A CA 1.937 53.909 52.037 -0.110 0.000 0.620 81 A CB -0.920 18.012 19.000 -0.113 0.000 0.819 81 A HN 0.580 nan 8.150 nan 0.000 0.442 82 E N 0.340 120.498 120.200 -0.069 0.000 2.085 82 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 82 E C 1.967 178.545 176.600 -0.035 0.000 0.994 82 E CA 1.652 58.009 56.400 -0.071 0.000 0.801 82 E CB -0.436 29.213 29.700 -0.085 0.000 0.743 82 E HN 0.480 nan 8.360 nan 0.000 0.453 83 A N 0.427 123.252 122.820 0.009 0.000 1.902 83 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 83 A C 2.344 179.935 177.584 0.011 0.000 1.181 83 A CA 1.506 53.563 52.037 0.033 0.000 0.623 83 A CB -0.663 18.384 19.000 0.078 0.000 0.818 83 A HN 0.369 nan 8.150 nan 0.000 0.443 84 I N -0.193 120.356 120.570 -0.035 0.000 2.315 84 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 84 I C 2.196 178.266 176.117 -0.078 0.000 1.117 84 I CA 1.560 62.820 61.300 -0.067 0.000 1.404 84 I CB -0.496 37.353 38.000 -0.251 0.000 1.071 84 I HN 0.449 nan 8.210 nan 0.000 0.419 85 N N 0.761 119.393 118.700 -0.115 0.000 2.142 85 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 85 N C 2.026 177.523 175.510 -0.021 0.000 1.023 85 N CA 0.887 53.884 53.050 -0.088 0.000 0.852 85 N CB 0.063 38.485 38.487 -0.109 0.000 0.998 85 N HN 0.296 nan 8.380 nan 0.000 0.424 86 I N 0.669 121.236 120.570 -0.004 0.000 2.439 86 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 86 I C 2.118 178.285 176.117 0.083 0.000 1.139 86 I CA 0.439 61.758 61.300 0.032 0.000 1.438 86 I CB -0.000 38.007 38.000 0.012 0.000 1.085 86 I HN 0.095 nan 8.210 nan 0.000 0.427 87 A N 0.014 122.881 122.820 0.078 0.000 1.902 87 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 87 A C 2.266 179.934 177.584 0.140 0.000 1.181 87 A CA 2.359 54.480 52.037 0.141 0.000 0.623 87 A CB -1.170 17.907 19.000 0.129 0.000 0.818 87 A HN 0.425 nan 8.150 nan 0.000 0.443 88 T N -0.077 114.515 114.554 0.063 0.000 2.684 88 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 88 T C 2.015 176.721 174.700 0.011 0.000 1.036 88 T CA 2.042 64.150 62.100 0.014 0.000 1.148 88 T CB -0.645 68.232 68.868 0.014 0.000 0.863 88 T HN 0.549 nan 8.240 nan 0.000 0.436 89 T N 1.799 116.378 114.554 0.042 0.000 2.759 89 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 89 T C 1.533 176.271 174.700 0.063 0.000 1.042 89 T CA 1.032 63.157 62.100 0.042 0.000 1.140 89 T CB -0.472 68.432 68.868 0.061 0.000 0.864 89 T HN 0.362 nan 8.240 nan 0.000 0.455 90 F N 1.875 121.815 119.950 -0.017 0.000 2.075 90 F HA 0.003 4.529 4.527 -0.001 0.000 0.297 90 F C 1.927 177.678 175.800 -0.081 0.000 1.113 90 F CA 1.017 59.003 58.000 -0.024 0.000 1.218 90 F CB -0.718 38.281 39.000 -0.002 0.000 0.984 90 F HN 0.033 nan 8.300 nan 0.000 0.472 91 L N 0.386 121.453 121.223 -0.260 0.000 2.043 91 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 91 L C 2.516 179.167 176.870 -0.365 0.000 1.075 91 L CA 1.867 56.471 54.840 -0.393 0.000 0.752 91 L CB -0.812 41.137 42.059 -0.182 0.000 0.891 91 L HN 0.130 nan 8.230 nan 0.000 0.432 92 K N -0.093 120.172 120.400 -0.225 0.000 2.103 92 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 92 K C 2.276 178.762 176.600 -0.190 0.000 1.048 92 K CA 1.735 57.922 56.287 -0.168 0.000 0.930 92 K CB -0.263 32.179 32.500 -0.096 0.000 0.716 92 K HN 0.419 nan 8.250 nan 0.000 0.444 93 S N 0.943 116.505 115.700 -0.231 0.000 2.474 93 S HA -0.077 4.393 4.470 -0.001 0.000 0.235 93 S C 1.403 175.833 174.600 -0.284 0.000 0.997 93 S CA 0.858 58.938 58.200 -0.201 0.000 0.949 93 S CB 0.027 63.142 63.200 -0.142 0.000 0.766 93 S HN 0.166 nan 8.310 nan 0.000 0.517 94 E N 0.727 120.655 120.200 -0.453 0.000 2.463 94 E HA 0.240 4.590 4.350 -0.001 0.000 0.193 94 E C 1.299 177.738 176.600 -0.267 0.000 1.041 94 E CA 0.422 56.548 56.400 -0.457 0.000 0.879 94 E CB 0.042 29.230 29.700 -0.855 0.000 0.997 94 E HN 0.681 nan 8.360 nan 0.000 0.478 95 G N 1.633 110.316 108.800 -0.196 0.000 2.155 95 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 95 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 95 G C 0.418 175.259 174.900 -0.098 0.000 0.983 95 G CA 0.127 45.158 45.100 -0.115 0.000 0.676 95 G HN 0.207 nan 8.290 nan 0.000 0.528 96 I N 0.730 121.214 120.570 -0.143 0.000 2.519 96 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 96 I C 0.664 176.734 176.117 -0.079 0.000 1.047 96 I CA -0.548 60.705 61.300 -0.079 0.000 1.381 96 I CB 1.359 39.306 38.000 -0.087 0.000 1.417 96 I HN 0.324 nan 8.210 nan 0.000 0.540 97 E N 6.006 126.192 120.200 -0.022 0.000 2.151 97 E HA 0.419 4.768 4.350 -0.001 0.000 0.275 97 E C -1.114 175.445 176.600 -0.068 0.000 0.936 97 E CA -0.670 55.706 56.400 -0.040 0.000 0.777 97 E CB 1.268 30.969 29.700 0.002 0.000 1.108 97 E HN 0.451 nan 8.360 nan 0.000 0.401 98 L N 3.459 124.566 121.223 -0.193 0.000 2.417 98 L HA 0.310 4.649 4.340 -0.001 0.000 0.268 98 L C 0.379 177.214 176.870 -0.059 0.000 1.158 98 L CA -0.094 54.531 54.840 -0.358 0.000 0.819 98 L CB 1.170 43.007 42.059 -0.370 0.000 1.112 98 L HN 0.666 nan 8.230 nan 0.000 0.458 99 T N -0.195 114.438 114.554 0.131 0.000 2.893 99 T HA 0.515 4.865 4.350 -0.001 0.000 0.291 99 T C -2.713 172.082 174.700 0.159 0.000 1.028 99 T CA -2.137 60.067 62.100 0.173 0.000 0.995 99 T CB 1.803 70.814 68.868 0.238 0.000 1.051 99 T HN 0.320 nan 8.240 nan 0.000 0.470 100 P HA 0.245 nan 4.420 nan 0.000 0.264 100 P C -0.319 177.000 177.300 0.032 0.000 1.183 100 P CA -0.086 62.988 63.100 -0.044 0.000 0.763 100 P CB 0.588 32.236 31.700 -0.085 0.000 0.807 101 V N -0.217 119.705 119.914 0.014 0.000 3.147 101 V HA 0.696 4.816 4.120 -0.001 0.000 0.306 101 V C -0.599 175.543 176.094 0.081 0.000 1.209 101 V CA -1.046 61.306 62.300 0.086 0.000 1.023 101 V CB 2.323 34.259 31.823 0.188 0.000 1.059 101 V HN 0.631 nan 8.190 nan 0.000 0.435 105 I N 3.428 124.130 120.570 0.220 0.000 2.412 105 I HA 0.615 4.784 4.170 -0.001 0.000 0.296 105 I C -0.055 176.132 176.117 0.117 0.000 0.987 105 I CA -0.400 60.996 61.300 0.159 0.000 1.180 105 I CB 1.998 40.100 38.000 0.170 0.000 1.340 105 I HN 0.648 nan 8.210 nan 0.000 0.455 106 E N 3.038 123.288 120.200 0.084 0.000 2.312 106 E HA 0.563 4.913 4.350 -0.001 0.000 0.267 106 E C -0.983 175.652 176.600 0.058 0.000 0.894 106 E CA -0.770 55.666 56.400 0.059 0.000 0.773 106 E CB 2.857 32.583 29.700 0.042 0.000 1.241 106 E HN 0.483 nan 8.360 nan 0.000 0.432 107 T N 0.402 114.982 114.554 0.042 0.000 2.912 107 T HA 0.255 4.605 4.350 -0.001 0.000 0.299 107 T C -0.671 174.052 174.700 0.038 0.000 1.052 107 T CA -0.496 61.629 62.100 0.041 0.000 0.996 107 T CB 1.208 70.090 68.868 0.023 0.000 1.070 107 T HN 0.507 nan 8.240 nan 0.000 0.465 108 E N 3.468 123.701 120.200 0.056 0.000 2.558 108 E HA 0.245 4.595 4.350 -0.001 0.000 0.205 108 E C 0.934 177.593 176.600 0.098 0.000 1.006 108 E CA -0.019 56.422 56.400 0.068 0.000 0.961 108 E CB 0.423 30.169 29.700 0.078 0.000 1.044 108 E HN 0.557 nan 8.360 nan 0.000 0.465 109 L N 1.464 122.729 121.223 0.070 0.000 2.628 109 L HA 0.314 4.654 4.340 -0.001 0.000 0.229 109 L C 0.719 177.591 176.870 0.003 0.000 1.137 109 L CA 0.084 54.990 54.840 0.110 0.000 0.909 109 L CB -0.322 41.759 42.059 0.037 0.000 1.137 109 L HN 0.176 nan 8.230 nan 0.000 0.470 110 I N -3.999 116.489 120.570 -0.137 0.000 2.530 110 I HA 0.537 4.706 4.170 -0.001 0.000 0.297 110 I C -0.518 175.192 176.117 -0.678 0.000 1.011 110 I CA -0.862 60.184 61.300 -0.423 0.000 1.107 110 I CB 1.802 39.663 38.000 -0.231 0.000 1.285 110 I HN -0.184 nan 8.210 nan 0.000 0.436 111 D N 3.066 122.801 120.400 -1.109 0.000 2.377 111 D HA 0.103 4.742 4.640 -0.001 0.000 0.245 111 D C 0.475 176.550 176.300 -0.376 0.000 1.196 111 D CA -0.072 53.368 54.000 -0.934 0.000 0.962 111 D CB 1.121 41.234 40.800 -1.144 0.000 1.127 111 D HN 0.599 nan 8.370 nan 0.000 0.471 112 Q N -0.311 119.368 119.800 -0.201 0.000 2.518 112 Q HA 0.063 4.403 4.340 -0.001 0.000 0.217 112 Q C 0.489 176.436 176.000 -0.088 0.000 0.974 112 Q CA 0.377 56.120 55.803 -0.100 0.000 0.971 112 Q CB -0.216 28.500 28.738 -0.037 0.000 0.988 112 Q HN 0.369 nan 8.270 nan 0.000 0.536 113 S N -3.333 112.292 115.700 -0.126 0.000 2.846 113 S HA 0.417 4.887 4.470 -0.001 0.000 0.249 113 S C 1.227 175.772 174.600 -0.090 0.000 1.028 113 S CA -0.107 58.050 58.200 -0.072 0.000 1.043 113 S CB 0.545 63.737 63.200 -0.015 0.000 0.990 113 S HN 0.367 nan 8.310 nan 0.000 0.564 114 G N 0.945 109.663 108.800 -0.136 0.000 2.166 114 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.260 114 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.260 114 G C 0.265 175.088 174.900 -0.128 0.000 0.986 114 G CA 0.031 45.054 45.100 -0.128 0.000 0.683 114 G HN 1.458 nan 8.290 nan 0.000 0.527 115 A N 0.028 122.742 122.820 -0.176 0.000 2.274 115 A HA 0.699 5.018 4.320 -0.001 0.000 0.309 115 A C 0.505 177.915 177.584 -0.291 0.000 1.226 115 A CA -0.396 51.563 52.037 -0.129 0.000 0.853 115 A CB 0.591 19.603 19.000 0.020 0.000 1.146 115 A HN 0.380 nan 8.150 nan 0.000 0.518 116 K N 1.879 122.191 120.400 -0.147 0.000 2.412 116 K HA 0.090 4.410 4.320 -0.001 0.000 0.281 116 K C -0.326 176.202 176.600 -0.120 0.000 1.027 116 K CA 0.183 56.375 56.287 -0.158 0.000 0.989 116 K CB 0.383 32.865 32.500 -0.029 0.000 0.935 116 K HN 0.725 nan 8.250 nan 0.000 0.475 117 Y N 0.898 121.102 120.300 -0.160 0.000 2.352 117 Y HA -0.063 4.487 4.550 -0.001 0.000 0.292 117 Y C 1.629 177.627 175.900 0.163 0.000 1.136 117 Y CA 1.352 59.330 58.100 -0.203 0.000 1.227 117 Y CB 0.105 38.355 38.460 -0.350 0.000 0.991 117 Y HN 0.972 nan 8.280 nan 0.000 0.545 118 G N 0.044 108.976 108.800 0.219 0.000 2.288 118 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.205 118 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.205 118 G C 0.067 175.039 174.900 0.121 0.000 1.071 118 G CA 0.027 45.228 45.100 0.168 0.000 0.788 118 G HN 0.332 nan 8.290 nan 0.000 0.491 119 L N 0.246 121.520 121.223 0.084 0.000 2.928 119 L HA 0.480 4.819 4.340 -0.001 0.000 0.246 119 L C 1.677 178.535 176.870 -0.020 0.000 1.239 119 L CA 0.225 55.081 54.840 0.027 0.000 1.035 119 L CB 0.118 42.184 42.059 0.012 0.000 1.360 119 L HN 1.052 nan 8.230 nan 0.000 0.529 120 G N -0.032 108.760 108.800 -0.014 0.000 2.326 120 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.286 120 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.286 120 G C 0.764 175.619 174.900 -0.074 0.000 1.096 120 G CA 0.439 45.506 45.100 -0.054 0.000 1.003 120 G HN 0.360 nan 8.290 nan 0.000 0.503 121 S N 0.180 115.840 115.700 -0.066 0.000 2.368 121 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 121 S C 2.750 177.263 174.600 -0.146 0.000 1.030 121 S CA 2.122 60.274 58.200 -0.080 0.000 0.999 121 S CB -0.273 62.889 63.200 -0.062 0.000 0.844 121 S HN 1.570 nan 8.310 nan 0.000 0.459 122 S N 2.279 117.818 115.700 -0.267 0.000 2.382 122 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 122 S C 2.007 176.457 174.600 -0.250 0.000 1.027 122 S CA 0.888 58.739 58.200 -0.581 0.000 0.991 122 S CB -0.556 61.860 63.200 -1.308 0.000 0.823 122 S HN 0.510 nan 8.310 nan 0.000 0.469 123 A N 2.220 124.964 122.820 -0.126 0.000 1.872 123 A HA 0.417 4.736 4.320 -0.001 0.000 0.214 123 A C 2.575 180.122 177.584 -0.062 0.000 1.187 123 A CA 1.560 53.515 52.037 -0.136 0.000 0.614 123 A CB -1.524 17.315 19.000 -0.268 0.000 0.826 123 A HN 0.839 nan 8.150 nan 0.000 0.442 124 A N 0.042 122.825 122.820 -0.063 0.000 1.883 124 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 124 A C 2.518 180.111 177.584 0.014 0.000 1.186 124 A CA 2.294 54.317 52.037 -0.023 0.000 0.624 124 A CB -1.098 17.888 19.000 -0.024 0.000 0.822 124 A HN 1.076 nan 8.150 nan 0.000 0.444 125 A N -1.090 121.737 122.820 0.011 0.000 1.902 125 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 125 A C 2.319 179.953 177.584 0.082 0.000 1.181 125 A CA 2.378 54.447 52.037 0.053 0.000 0.623 125 A CB -1.337 17.691 19.000 0.048 0.000 0.818 125 A HN 0.441 nan 8.150 nan 0.000 0.443 126 T N -0.317 114.288 114.554 0.086 0.000 2.708 126 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 126 T C 1.883 176.630 174.700 0.079 0.000 1.037 126 T CA 1.656 63.829 62.100 0.121 0.000 1.146 126 T CB -0.454 68.526 68.868 0.188 0.000 0.865 126 T HN 0.159 nan 8.240 nan 0.000 0.435 127 V N 1.672 121.616 119.914 0.050 0.000 2.343 127 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 127 V C 2.868 178.991 176.094 0.047 0.000 1.051 127 V CA 1.613 63.933 62.300 0.034 0.000 1.036 127 V CB -1.235 30.599 31.823 0.018 0.000 0.654 127 V HN 0.528 nan 8.190 nan 0.000 0.451 128 A N -0.106 122.750 122.820 0.061 0.000 1.883 128 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 128 A C 2.416 180.055 177.584 0.091 0.000 1.186 128 A CA 2.244 54.326 52.037 0.075 0.000 0.624 128 A CB -0.783 18.268 19.000 0.085 0.000 0.822 128 A HN 0.325 nan 8.150 nan 0.000 0.444 129 V N 0.564 120.541 119.914 0.104 0.000 2.287 129 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 129 V C 2.472 178.635 176.094 0.115 0.000 1.053 129 V CA 1.854 64.228 62.300 0.122 0.000 1.027 129 V CB -0.657 31.239 31.823 0.122 0.000 0.646 129 V HN 0.516 nan 8.190 nan 0.000 0.447 130 I N 0.405 121.027 120.570 0.086 0.000 2.179 130 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 130 I C 2.377 178.544 176.117 0.082 0.000 1.088 130 I CA 1.596 62.941 61.300 0.074 0.000 1.357 130 I CB -1.517 36.499 38.000 0.027 0.000 1.051 130 I HN 0.414 nan 8.210 nan 0.000 0.409 131 N N 1.012 119.750 118.700 0.062 0.000 2.120 131 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 131 N C 1.918 177.476 175.510 0.080 0.000 1.024 131 N CA 1.660 54.742 53.050 0.053 0.000 0.852 131 N CB -0.042 38.463 38.487 0.029 0.000 1.003 131 N HN 0.349 nan 8.380 nan 0.000 0.424 132 A N 2.103 124.982 122.820 0.097 0.000 1.851 132 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 132 A C 1.552 179.230 177.584 0.157 0.000 1.195 132 A CA 0.823 52.927 52.037 0.112 0.000 0.622 132 A CB -0.871 18.207 19.000 0.130 0.000 0.831 132 A HN 0.177 nan 8.150 nan 0.000 0.444 136 K N 1.183 121.572 120.400 -0.019 0.000 2.097 136 K HA 0.227 4.547 4.320 -0.001 0.000 0.205 136 K C 1.082 177.445 176.600 -0.395 0.000 1.050 136 K CA 1.720 57.859 56.287 -0.247 0.000 0.938 136 K CB -0.284 31.991 32.500 -0.374 0.000 0.718 136 K HN 0.398 nan 8.250 nan 0.000 0.442 137 F N -2.456 117.574 119.950 0.133 0.000 2.727 137 F HA 0.268 4.794 4.527 -0.001 0.000 0.302 137 F C -0.009 175.945 175.800 0.257 0.000 1.107 137 F CA -0.323 57.771 58.000 0.156 0.000 1.277 137 F CB 0.583 39.666 39.000 0.139 0.000 1.079 137 F HN -0.089 nan 8.300 nan 0.000 0.594 138 Y N 1.512 121.947 120.300 0.226 0.000 2.903 138 Y HA 0.271 4.820 4.550 -0.001 0.000 0.254 138 Y C -2.129 173.856 175.900 0.142 0.000 0.938 138 Y CA -2.527 55.683 58.100 0.183 0.000 1.148 138 Y CB 0.149 38.756 38.460 0.244 0.000 1.178 138 Y HN -0.194 nan 8.280 nan 0.000 0.595 139 P HA -0.244 nan 4.420 nan 0.000 0.220 139 P C 0.804 178.004 177.300 -0.167 0.000 1.144 139 P CA 1.900 64.964 63.100 -0.061 0.000 0.800 139 P CB 0.227 31.902 31.700 -0.041 0.000 0.772 140 E N -0.208 119.780 120.200 -0.354 0.000 2.418 140 E HA -0.055 4.294 4.350 -0.001 0.000 0.197 140 E C 1.262 177.664 176.600 -0.329 0.000 1.026 140 E CA -0.279 55.909 56.400 -0.353 0.000 0.862 140 E CB -0.624 28.833 29.700 -0.405 0.000 0.799 140 E HN 0.283 nan 8.360 nan 0.000 0.518 141 I N 3.178 123.530 120.570 -0.362 0.000 2.775 141 I HA -0.092 4.077 4.170 -0.001 0.000 0.290 141 I C 0.674 176.774 176.117 -0.028 0.000 1.203 141 I CA -0.094 61.174 61.300 -0.054 0.000 1.433 141 I CB 0.650 38.771 38.000 0.202 0.000 1.354 141 I HN 0.206 nan 8.210 nan 0.000 0.579 145 K N 0.481 120.854 120.400 -0.045 0.000 2.097 145 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 145 K C 1.645 178.148 176.600 -0.163 0.000 1.050 145 K CA 1.715 57.926 56.287 -0.127 0.000 0.938 145 K CB -0.022 32.412 32.500 -0.110 0.000 0.718 145 K HN 0.279 nan 8.250 nan 0.000 0.442 146 K N 0.146 120.487 120.400 -0.098 0.000 2.097 146 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 146 K C 1.959 178.521 176.600 -0.064 0.000 1.050 146 K CA 1.210 57.439 56.287 -0.096 0.000 0.938 146 K CB -0.177 32.284 32.500 -0.065 0.000 0.718 146 K HN 0.082 nan 8.250 nan 0.000 0.442 147 F N 2.417 122.298 119.950 -0.115 0.000 2.134 147 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 147 F C 1.765 177.495 175.800 -0.116 0.000 1.097 147 F CA 1.515 59.484 58.000 -0.053 0.000 1.264 147 F CB 0.011 39.059 39.000 0.080 0.000 1.001 147 F HN -0.167 nan 8.300 nan 0.000 0.479 148 K N 0.478 120.646 120.400 -0.387 0.000 2.032 148 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 148 K C 2.145 178.538 176.600 -0.345 0.000 1.048 148 K CA 1.981 57.917 56.287 -0.586 0.000 0.927 148 K CB -0.524 31.641 32.500 -0.559 0.000 0.712 148 K HN 0.353 nan 8.250 nan 0.000 0.441 149 L N 0.502 121.572 121.223 -0.256 0.000 2.012 149 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 149 L C 2.638 179.420 176.870 -0.147 0.000 1.073 149 L CA 1.376 56.109 54.840 -0.177 0.000 0.748 149 L CB -0.679 41.268 42.059 -0.187 0.000 0.891 149 L HN 0.242 nan 8.230 nan 0.000 0.431 150 A N -0.129 122.587 122.820 -0.174 0.000 1.933 150 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 150 A C 2.524 180.027 177.584 -0.135 0.000 1.175 150 A CA 1.734 53.701 52.037 -0.117 0.000 0.628 150 A CB -0.668 18.271 19.000 -0.102 0.000 0.814 150 A HN 0.422 nan 8.150 nan 0.000 0.444 151 A N -0.142 122.466 122.820 -0.353 0.000 1.877 151 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 151 A C 2.172 179.735 177.584 -0.035 0.000 1.186 151 A CA 1.483 53.364 52.037 -0.259 0.000 0.620 151 A CB -0.648 18.011 19.000 -0.568 0.000 0.822 151 A HN 0.465 nan 8.150 nan 0.000 0.443 152 L N -0.723 120.448 121.223 -0.087 0.000 2.046 152 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 152 L C 2.934 179.785 176.870 -0.033 0.000 1.077 152 L CA 1.530 56.314 54.840 -0.093 0.000 0.747 152 L CB -0.536 41.417 42.059 -0.176 0.000 0.896 152 L HN 0.512 nan 8.230 nan 0.000 0.432 153 S N -1.094 114.601 115.700 -0.009 0.000 2.343 153 S HA -0.268 4.201 4.470 -0.001 0.000 0.219 153 S C 2.181 176.834 174.600 0.088 0.000 1.033 153 S CA 1.248 59.463 58.200 0.025 0.000 1.014 153 S CB -0.373 62.852 63.200 0.043 0.000 0.915 153 S HN 0.484 nan 8.310 nan 0.000 0.435 154 H N 0.561 119.687 119.070 0.093 0.000 2.353 154 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 154 H C 2.278 177.711 175.328 0.175 0.000 1.090 154 H CA 1.812 57.992 56.048 0.220 0.000 1.327 154 H CB -0.560 29.301 29.762 0.166 0.000 1.383 154 H HN 0.402 nan 8.280 nan 0.000 0.508 155 L N 1.355 122.732 121.223 0.257 0.000 1.990 155 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 155 L C 2.862 179.776 176.870 0.073 0.000 1.072 155 L CA 2.215 57.175 54.840 0.200 0.000 0.755 155 L CB -1.131 41.039 42.059 0.184 0.000 0.889 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 V N -4.061 115.856 119.914 0.006 0.000 2.667 156 V HA -0.101 4.019 4.120 -0.001 0.000 0.252 156 V C 2.162 178.187 176.094 -0.115 0.000 1.065 156 V CA 1.498 63.771 62.300 -0.046 0.000 1.083 156 V CB -0.927 30.861 31.823 -0.059 0.000 0.692 156 V HN 0.263 nan 8.190 nan 0.000 0.468 157 V N 0.223 120.021 119.914 -0.194 0.000 2.379 157 V HA -0.142 3.978 4.120 -0.001 0.000 0.243 157 V C 2.668 178.537 176.094 -0.375 0.000 1.035 157 V CA 2.081 64.131 62.300 -0.416 0.000 1.035 157 V CB -0.484 30.847 31.823 -0.820 0.000 0.673 157 V HN 0.601 nan 8.190 nan 0.000 0.457 158 Q N 0.811 120.486 119.800 -0.209 0.000 2.124 158 Q HA -0.020 4.320 4.340 -0.001 0.000 0.202 158 Q C 1.748 177.741 176.000 -0.010 0.000 0.977 158 Q CA 1.851 57.648 55.803 -0.011 0.000 0.850 158 Q CB -0.434 28.373 28.738 0.114 0.000 0.901 158 Q HN 0.682 nan 8.270 nan 0.000 0.429 159 G N -0.185 108.608 108.800 -0.012 0.000 2.199 159 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 159 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 159 G C 0.020 174.926 174.900 0.010 0.000 0.982 159 G CA 0.618 45.711 45.100 -0.012 0.000 0.632 159 G HN 0.746 nan 8.290 nan 0.000 0.529 160 N N -1.848 116.882 118.700 0.051 0.000 3.449 160 N HA 0.719 5.458 4.740 -0.001 0.000 0.312 160 N C 0.108 175.690 175.510 0.121 0.000 1.557 160 N CA 0.656 53.738 53.050 0.054 0.000 0.864 160 N CB 0.513 38.998 38.487 -0.003 0.000 1.799 160 N HN 1.887 nan 8.380 nan 0.000 0.554 161 G N -1.717 107.143 108.800 0.100 0.000 2.650 161 G HA2 0.141 4.101 3.960 -0.001 0.000 0.686 161 G HA3 0.141 4.101 3.960 -0.001 0.000 0.686 161 G C 0.252 175.222 174.900 0.117 0.000 1.205 161 G CA 0.202 45.375 45.100 0.123 0.000 0.781 161 G HN 1.611 nan 8.290 nan 0.000 0.648 162 S N -1.291 114.469 115.700 0.100 0.000 2.478 162 S HA 0.226 4.696 4.470 -0.001 0.000 0.222 162 S C 1.640 176.327 174.600 0.145 0.000 1.008 162 S CA 1.405 59.663 58.200 0.096 0.000 0.928 162 S CB -0.125 63.189 63.200 0.190 0.000 0.781 162 S HN 2.289 nan 8.310 nan 0.000 0.518 163 C N 0.778 120.137 119.300 0.098 0.000 4.552 163 C HA -0.112 4.347 4.460 -0.001 0.000 0.268 163 C C 2.015 176.827 174.990 -0.297 0.000 1.288 163 C CA -0.056 58.990 59.018 0.047 0.000 1.776 163 C CB -2.337 25.644 27.740 0.401 0.000 1.415 163 C HN 0.787 nan 8.230 nan 0.000 0.729 164 G N 1.160 109.667 108.800 -0.489 0.000 2.443 164 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.219 164 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.219 164 G C 1.082 175.643 174.900 -0.566 0.000 1.131 164 G CA 1.537 46.063 45.100 -0.956 0.000 0.775 164 G HN 0.796 nan 8.290 nan 0.000 0.547 165 D N 1.193 121.386 120.400 -0.345 0.000 2.123 165 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 165 D C 2.323 178.480 176.300 -0.239 0.000 0.976 165 D CA 0.276 54.090 54.000 -0.311 0.000 0.831 165 D CB -0.443 40.221 40.800 -0.226 0.000 0.974 165 D HN 0.249 nan 8.370 nan 0.000 0.469 166 I N 1.729 122.174 120.570 -0.209 0.000 2.127 166 I HA -0.214 3.956 4.170 -0.001 0.000 0.241 166 I C 2.666 178.860 176.117 0.129 0.000 1.075 166 I CA 1.185 62.449 61.300 -0.060 0.000 1.334 166 I CB -1.316 36.659 38.000 -0.042 0.000 1.040 166 I HN 0.063 nan 8.210 nan 0.000 0.405 167 A N 0.047 122.967 122.820 0.167 0.000 1.883 167 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 167 A C 2.638 180.268 177.584 0.076 0.000 1.186 167 A CA 2.458 54.574 52.037 0.132 0.000 0.624 167 A CB -0.946 17.921 19.000 -0.222 0.000 0.822 167 A HN 0.443 nan 8.150 nan 0.000 0.444 168 S N -1.330 114.309 115.700 -0.101 0.000 2.368 168 S HA -0.119 4.351 4.470 -0.001 0.000 0.225 168 S C 1.193 175.764 174.600 -0.048 0.000 1.030 168 S CA 0.984 59.117 58.200 -0.112 0.000 0.999 168 S CB -0.823 62.228 63.200 -0.248 0.000 0.844 168 S HN 0.656 nan 8.310 nan 0.000 0.459 172 G N 0.859 109.719 108.800 0.100 0.000 2.806 172 G HA2 0.231 4.191 3.960 -0.001 0.000 0.236 172 G HA3 0.231 4.191 3.960 -0.001 0.000 0.236 172 G C 0.789 175.720 174.900 0.052 0.000 1.387 172 G CA 0.712 45.839 45.100 0.044 0.000 0.884 172 G HN 1.487 nan 8.290 nan 0.000 0.560 173 G N -1.808 107.016 108.800 0.040 0.000 2.569 173 G HA2 0.034 3.994 3.960 -0.001 0.000 0.259 173 G HA3 0.034 3.994 3.960 -0.001 0.000 0.259 173 G C -0.053 174.841 174.900 -0.010 0.000 1.263 173 G CA 0.882 46.051 45.100 0.115 0.000 0.928 173 G HN 1.844 nan 8.290 nan 0.000 0.572 174 W N 0.725 122.049 121.300 0.040 0.000 2.520 174 W HA 0.733 5.393 4.660 -0.001 0.000 0.323 174 W C 0.720 177.189 176.519 -0.084 0.000 1.062 174 W CA -0.130 57.209 57.345 -0.009 0.000 1.215 174 W CB 1.099 30.596 29.460 0.061 0.000 1.340 174 W HN 0.679 nan 8.180 nan 0.000 0.516 175 I N 0.315 120.891 120.570 0.010 0.000 2.994 175 I HA 0.921 5.090 4.170 -0.001 0.000 0.306 175 I C -0.883 175.158 176.117 -0.127 0.000 1.195 175 I CA -1.666 59.590 61.300 -0.072 0.000 1.001 175 I CB 2.143 40.087 38.000 -0.093 0.000 1.244 175 I HN 0.383 nan 8.210 nan 0.000 0.437 176 A N 3.475 126.211 122.820 -0.139 0.000 2.267 176 A HA 0.585 4.904 4.320 -0.001 0.000 0.315 176 A C -1.455 176.093 177.584 -0.059 0.000 1.297 176 A CA -0.374 51.585 52.037 -0.129 0.000 0.865 176 A CB 0.297 19.190 19.000 -0.179 0.000 1.165 176 A HN 0.706 nan 8.150 nan 0.000 0.513 177 Y N 2.307 122.532 120.300 -0.125 0.000 2.328 177 Y HA 0.541 5.090 4.550 -0.001 0.000 0.337 177 Y C -0.089 175.779 175.900 -0.054 0.000 1.008 177 Y CA -0.032 58.003 58.100 -0.109 0.000 1.129 177 Y CB 1.500 39.910 38.460 -0.084 0.000 1.185 177 Y HN 0.506 nan 8.280 nan 0.000 0.476 178 T N 5.408 119.528 114.554 -0.722 0.000 2.772 178 T HA 0.205 4.554 4.350 -0.001 0.000 0.288 178 T C -0.413 173.801 174.700 -0.809 0.000 0.994 178 T CA -0.627 61.150 62.100 -0.539 0.000 0.951 178 T CB 0.526 69.216 68.868 -0.297 0.000 0.933 178 T HN 0.687 nan 8.240 nan 0.000 0.447 179 T N 5.159 119.378 114.554 -0.559 0.000 2.908 179 T HA 0.196 4.546 4.350 -0.001 0.000 0.301 179 T C 0.687 175.256 174.700 -0.218 0.000 1.019 179 T CA -0.162 61.704 62.100 -0.389 0.000 1.152 179 T CB -0.336 68.443 68.868 -0.149 0.000 0.966 179 T HN 0.445 nan 8.240 nan 0.000 0.540 180 F N 0.663 120.692 119.950 0.131 0.000 2.480 180 F HA 0.271 4.797 4.527 -0.001 0.000 0.319 180 F C 0.812 176.687 175.800 0.125 0.000 1.230 180 F CA -1.591 56.513 58.000 0.173 0.000 1.285 180 F CB 0.132 39.386 39.000 0.423 0.000 1.208 180 F HN 0.321 nan 8.300 nan 0.000 0.579 181 D N 1.612 122.224 120.400 0.353 0.000 2.367 181 D HA -0.025 4.615 4.640 -0.001 0.000 0.255 181 D C 0.953 177.506 176.300 0.421 0.000 1.300 181 D CA 0.190 54.339 54.000 0.248 0.000 0.959 181 D CB 0.678 41.550 40.800 0.120 0.000 1.064 181 D HN 0.554 nan 8.370 nan 0.000 0.509 182 Q N 3.032 123.001 119.800 0.282 0.000 2.045 182 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 182 Q C 1.448 177.555 176.000 0.178 0.000 0.991 182 Q CA 1.454 57.427 55.803 0.284 0.000 0.851 182 Q CB 0.064 28.871 28.738 0.116 0.000 0.911 182 Q HN 0.692 nan 8.270 nan 0.000 0.418 183 E N -0.378 119.854 120.200 0.054 0.000 2.106 183 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 183 E C 1.724 178.126 176.600 -0.330 0.000 0.984 183 E CA 0.738 56.986 56.400 -0.254 0.000 0.806 183 E CB -0.295 29.260 29.700 -0.242 0.000 0.750 183 E HN 0.410 nan 8.360 nan 0.000 0.458 184 W N 1.609 122.810 121.300 -0.165 0.000 2.335 184 W HA -0.258 4.402 4.660 -0.001 0.000 0.311 184 W C 2.069 178.561 176.519 -0.046 0.000 1.213 184 W CA 1.519 58.832 57.345 -0.054 0.000 1.274 184 W CB -0.255 29.221 29.460 0.025 0.000 1.148 184 W HN -0.199 nan 8.180 nan 0.000 0.498 185 V N 1.122 121.197 119.914 0.268 0.000 2.270 185 V HA -0.301 3.819 4.120 -0.001 0.000 0.245 185 V C 2.321 178.402 176.094 -0.020 0.000 1.043 185 V CA 2.426 64.748 62.300 0.036 0.000 1.014 185 V CB -0.939 30.797 31.823 -0.146 0.000 0.645 185 V HN 0.119 nan 8.190 nan 0.000 0.447 186 K N -0.740 119.660 120.400 0.001 0.000 2.063 186 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 186 K C 2.056 178.716 176.600 0.099 0.000 1.048 186 K CA 1.996 58.301 56.287 0.031 0.000 0.928 186 K CB -0.383 32.147 32.500 0.051 0.000 0.713 186 K HN 0.653 nan 8.250 nan 0.000 0.442 187 H N -0.036 119.040 119.070 0.011 0.000 2.353 187 H HA -0.049 4.507 4.556 -0.001 0.000 0.300 187 H C 2.122 177.398 175.328 -0.085 0.000 1.090 187 H CA 0.912 56.970 56.048 0.016 0.000 1.327 187 H CB 0.113 29.904 29.762 0.048 0.000 1.383 187 H HN 0.099 nan 8.280 nan 0.000 0.508 188 R N 0.519 120.889 120.500 -0.216 0.000 2.235 188 R HA -0.031 4.308 4.340 -0.001 0.000 0.213 188 R C 2.130 178.192 176.300 -0.397 0.000 1.059 188 R CA 0.256 55.885 56.100 -0.784 0.000 0.997 188 R CB 0.010 29.641 30.300 -1.115 0.000 0.884 188 R HN 0.313 nan 8.270 nan 0.000 0.462 189 L N -0.004 121.232 121.223 0.023 0.000 2.191 189 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 189 L C 2.353 179.231 176.870 0.014 0.000 1.103 189 L CA 1.104 56.009 54.840 0.109 0.000 0.769 189 L CB -0.334 41.746 42.059 0.035 0.000 0.908 189 L HN 0.252 nan 8.230 nan 0.000 0.438 190 A N -0.787 122.030 122.820 -0.006 0.000 2.123 190 A HA -0.132 4.188 4.320 -0.001 0.000 0.214 190 A C 1.574 179.201 177.584 0.072 0.000 1.152 190 A CA 1.037 53.103 52.037 0.048 0.000 0.728 190 A CB -0.276 18.783 19.000 0.098 0.000 0.814 190 A HN 0.654 nan 8.150 nan 0.000 0.464 191 Y N -3.845 116.369 120.300 -0.143 0.000 2.666 191 Y HA 0.534 5.083 4.550 -0.001 0.000 0.260 191 Y C -0.234 175.480 175.900 -0.310 0.000 1.089 191 Y CA -1.017 56.962 58.100 -0.202 0.000 1.246 191 Y CB 0.474 38.804 38.460 -0.216 0.000 1.353 191 Y HN -0.171 nan 8.280 nan 0.000 0.558 192 K N 1.830 121.853 120.400 -0.628 0.000 2.259 192 K HA 0.463 4.783 4.320 -0.001 0.000 0.249 192 K C -0.158 176.283 176.600 -0.266 0.000 0.942 192 K CA -0.265 55.585 56.287 -0.728 0.000 0.816 192 K CB 2.129 33.740 32.500 -1.482 0.000 1.155 192 K HN 0.337 nan 8.250 nan 0.000 0.428 193 S N 0.854 116.499 115.700 -0.091 0.000 2.645 193 S HA 0.148 4.617 4.470 -0.001 0.000 0.266 193 S C 1.237 176.028 174.600 0.318 0.000 1.258 193 S CA -0.599 57.671 58.200 0.117 0.000 0.990 193 S CB 0.661 63.933 63.200 0.121 0.000 0.967 193 S HN 0.517 nan 8.310 nan 0.000 0.556 194 L N 1.395 122.818 121.223 0.333 0.000 2.046 194 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 194 L C 2.734 179.862 176.870 0.430 0.000 1.077 194 L CA 2.155 57.247 54.840 0.420 0.000 0.747 194 L CB -1.249 40.983 42.059 0.289 0.000 0.896 194 L HN 0.931 nan 8.230 nan 0.000 0.432 195 E N -1.447 118.956 120.200 0.340 0.000 2.153 195 E HA -0.325 4.025 4.350 -0.001 0.000 0.194 195 E C 2.170 178.945 176.600 0.293 0.000 0.988 195 E CA 1.723 58.308 56.400 0.309 0.000 0.811 195 E CB -1.260 28.567 29.700 0.213 0.000 0.746 195 E HN 0.721 nan 8.360 nan 0.000 0.466 196 W N 1.240 122.607 121.300 0.112 0.000 2.381 196 W HA -0.008 4.652 4.660 -0.001 0.000 0.301 196 W C 0.590 177.171 176.519 0.103 0.000 1.205 196 W CA 0.615 57.977 57.345 0.028 0.000 1.285 196 W CB -0.170 29.203 29.460 -0.145 0.000 1.133 196 W HN -0.154 nan 8.180 nan 0.000 0.521 200 E N 2.955 123.012 120.200 -0.239 0.000 2.301 200 E HA 0.218 4.568 4.350 -0.001 0.000 0.275 200 E C -2.765 173.896 176.600 0.101 0.000 1.030 200 E CA -2.280 53.961 56.400 -0.265 0.000 0.852 200 E CB 0.890 30.069 29.700 -0.870 0.000 1.060 200 E HN -0.174 nan 8.360 nan 0.000 0.401 201 P HA 0.110 nan 4.420 nan 0.000 0.281 201 P C -1.161 176.259 177.300 0.201 0.000 1.252 201 P CA -0.214 62.955 63.100 0.115 0.000 0.778 201 P CB 0.357 32.078 31.700 0.036 0.000 0.895 202 W N 5.823 127.035 121.300 -0.147 0.000 2.322 202 W HA 0.284 4.943 4.660 -0.001 0.000 0.307 202 W C -1.549 174.739 176.519 -0.383 0.000 1.220 202 W CA -1.928 55.210 57.345 -0.345 0.000 1.210 202 W CB -0.676 28.746 29.460 -0.063 0.000 1.223 202 W HN 0.370 nan 8.180 nan 0.000 0.511 206 Q N 3.505 123.172 119.800 -0.222 0.000 2.403 206 Q HA 0.710 5.050 4.340 -0.001 0.000 0.267 206 Q C -2.140 173.673 176.000 -0.311 0.000 0.991 206 Q CA -0.177 55.488 55.803 -0.231 0.000 0.906 206 Q CB 1.961 30.590 28.738 -0.182 0.000 1.422 206 Q HN 0.642 nan 8.270 nan 0.000 0.400 207 I N 2.506 122.893 120.570 -0.305 0.000 2.476 207 I HA 0.374 4.543 4.170 -0.001 0.000 0.281 207 I C -0.490 175.450 176.117 -0.295 0.000 1.040 207 I CA -0.546 60.545 61.300 -0.348 0.000 1.094 207 I CB 1.866 39.483 38.000 -0.638 0.000 1.219 207 I HN 0.514 nan 8.210 nan 0.000 0.450 208 E N 4.832 124.912 120.200 -0.200 0.000 2.156 208 E HA 0.339 4.688 4.350 -0.001 0.000 0.279 208 E C -0.732 175.802 176.600 -0.109 0.000 0.965 208 E CA -0.477 55.843 56.400 -0.134 0.000 0.789 208 E CB 1.434 31.085 29.700 -0.082 0.000 1.098 208 E HN 0.409 nan 8.360 nan 0.000 0.397 209 T N 5.083 119.591 114.554 -0.076 0.000 2.814 209 T HA 0.266 4.616 4.350 -0.001 0.000 0.297 209 T C 0.109 174.822 174.700 0.022 0.000 0.956 209 T CA -0.047 62.043 62.100 -0.017 0.000 1.123 209 T CB 0.134 69.008 68.868 0.010 0.000 0.902 209 T HN 0.345 nan 8.240 nan 0.000 0.528 210 L N 2.154 123.412 121.223 0.058 0.000 2.304 210 L HA 0.634 4.974 4.340 -0.001 0.000 0.268 210 L C 0.227 177.197 176.870 0.166 0.000 1.010 210 L CA -1.240 53.656 54.840 0.092 0.000 0.813 210 L CB 1.407 43.422 42.059 -0.073 0.000 1.315 210 L HN 0.428 nan 8.230 nan 0.000 0.445 211 E N 0.990 121.300 120.200 0.183 0.000 2.200 211 E HA 0.093 4.442 4.350 -0.001 0.000 0.283 211 E C -0.531 176.038 176.600 -0.053 0.000 1.015 211 E CA -0.377 56.070 56.400 0.079 0.000 0.819 211 E CB 0.994 30.719 29.700 0.041 0.000 1.081 211 E HN 0.405 nan 8.360 nan 0.000 0.397 212 E N 4.973 125.029 120.200 -0.240 0.000 2.529 212 E HA 0.016 4.366 4.350 -0.001 0.000 0.259 212 E C -1.938 174.318 176.600 -0.573 0.000 0.966 212 E CA -1.242 54.706 56.400 -0.753 0.000 0.937 212 E CB 0.406 29.886 29.700 -0.367 0.000 0.923 212 E HN 0.330 nan 8.360 nan 0.000 0.468 213 P HA -0.064 nan 4.420 nan 0.000 0.272 213 P C 0.443 177.544 177.300 -0.331 0.000 1.223 213 P CA -0.354 62.355 63.100 -0.651 0.000 0.784 213 P CB 0.908 32.065 31.700 -0.905 0.000 0.923 214 V N 2.580 122.335 119.914 -0.266 0.000 2.261 214 V HA -0.089 4.030 4.120 -0.001 0.000 0.246 214 V C -1.302 174.777 176.094 -0.026 0.000 1.047 214 V CA 1.580 63.809 62.300 -0.119 0.000 1.015 214 V CB -2.297 29.461 31.823 -0.109 0.000 0.642 214 V HN 0.678 nan 8.190 nan 0.000 0.446 215 P HA 0.016 nan 4.420 nan 0.000 0.266 215 P C -0.163 177.312 177.300 0.293 0.000 1.186 215 P CA 0.724 63.914 63.100 0.150 0.000 0.767 215 P CB 0.023 31.802 31.700 0.132 0.000 0.820 216 T N 3.201 117.921 114.554 0.276 0.000 2.834 216 T HA 0.148 4.498 4.350 -0.001 0.000 0.298 216 T C -0.134 174.752 174.700 0.310 0.000 0.966 216 T CA 0.239 62.494 62.100 0.260 0.000 1.141 216 T CB -0.384 68.571 68.868 0.144 0.000 0.905 216 T HN 0.143 nan 8.240 nan 0.000 0.535 217 F N 3.424 123.441 119.950 0.110 0.000 2.405 217 F HA 0.477 5.003 4.527 -0.001 0.000 0.355 217 F C 0.091 175.833 175.800 -0.097 0.000 1.121 217 F CA -0.796 57.112 58.000 -0.154 0.000 1.112 217 F CB 0.660 39.541 39.000 -0.197 0.000 1.126 217 F HN 0.417 nan 8.300 nan 0.000 0.481 218 S N 4.539 119.870 115.700 -0.616 0.000 2.503 218 S HA 0.747 5.217 4.470 -0.001 0.000 0.301 218 S C -1.037 173.319 174.600 -0.406 0.000 1.087 218 S CA -0.760 57.238 58.200 -0.338 0.000 1.042 218 S CB 1.889 64.944 63.200 -0.242 0.000 1.043 218 S HN 0.406 nan 8.310 nan 0.000 0.489 219 V N 1.874 121.712 119.914 -0.127 0.000 2.487 219 V HA 0.821 4.940 4.120 -0.001 0.000 0.298 219 V C 0.382 176.589 176.094 0.188 0.000 1.028 219 V CA -0.529 61.706 62.300 -0.108 0.000 0.860 219 V CB 1.715 33.415 31.823 -0.205 0.000 0.991 219 V HN 0.996 nan 8.190 nan 0.000 0.427 220 G N 2.395 111.210 108.800 0.025 0.000 2.609 220 G HA2 0.433 4.392 3.960 -0.001 0.000 0.308 220 G HA3 0.433 4.392 3.960 -0.001 0.000 0.308 220 G C -1.327 173.551 174.900 -0.037 0.000 1.369 220 G CA -0.593 44.492 45.100 -0.026 0.000 0.958 220 G HN 0.787 nan 8.290 nan 0.000 0.499 221 W N 4.157 125.406 121.300 -0.085 0.000 1.564 221 W HA 0.353 5.012 4.660 -0.001 0.000 0.448 221 W C 1.109 177.603 176.519 -0.042 0.000 0.601 221 W CA -1.013 56.316 57.345 -0.028 0.000 2.326 221 W CB 0.291 29.813 29.460 0.102 0.000 1.355 221 W HN 0.390 nan 8.180 nan 0.000 0.382 222 T N 1.576 115.938 114.554 -0.321 0.000 4.508 222 T HA 0.440 4.789 4.350 -0.001 0.000 0.232 222 T C 0.413 174.779 174.700 -0.557 0.000 1.027 222 T CA 0.567 62.419 62.100 -0.413 0.000 0.999 222 T CB -0.991 67.661 68.868 -0.360 0.000 1.402 222 T HN 0.355 nan 8.240 nan 0.000 1.003 223 G N 0.182 108.345 108.800 -1.061 0.000 2.949 223 G HA2 0.684 4.644 3.960 -0.001 0.000 0.285 223 G HA3 0.684 4.644 3.960 -0.001 0.000 0.285 223 G C -0.973 173.266 174.900 -1.102 0.000 1.395 223 G CA -0.688 43.815 45.100 -0.995 0.000 0.901 223 G HN 0.451 nan 8.290 nan 0.000 0.519 224 T N 0.156 114.417 114.554 -0.487 0.000 4.242 224 T HA 0.385 4.734 4.350 -0.001 0.000 0.422 224 T C -3.064 171.619 174.700 -0.029 0.000 1.136 224 T CA -0.568 61.411 62.100 -0.202 0.000 1.071 224 T CB 1.228 69.971 68.868 -0.210 0.000 1.260 224 T HN 0.379 nan 8.240 nan 0.000 0.453 225 P HA 0.018 nan 4.420 nan 0.000 0.257 225 P C 0.992 178.306 177.300 0.024 0.000 1.153 225 P CA 0.272 63.413 63.100 0.067 0.000 0.762 225 P CB 0.399 32.147 31.700 0.080 0.000 0.743 226 V N 1.014 120.937 119.914 0.016 0.000 2.911 226 V HA 0.131 4.251 4.120 -0.001 0.000 0.237 226 V C 1.123 177.224 176.094 0.013 0.000 1.156 226 V CA 1.480 63.782 62.300 0.003 0.000 1.180 226 V CB -0.080 31.737 31.823 -0.010 0.000 0.932 226 V HN 0.628 nan 8.190 nan 0.000 0.483 227 S N -2.466 113.247 115.700 0.021 0.000 4.336 227 S HA -0.117 4.353 4.470 -0.001 0.000 0.088 227 S C 1.069 175.687 174.600 0.030 0.000 0.880 227 S CA 1.345 59.559 58.200 0.024 0.000 1.430 227 S CB -0.281 62.930 63.200 0.018 0.000 1.199 227 S HN 0.978 nan 8.310 nan 0.000 0.347 228 T N 1.699 116.273 114.554 0.033 0.000 12.724 228 T HA -0.280 4.070 4.350 -0.001 0.000 0.418 228 T C 1.808 176.536 174.700 0.046 0.000 1.446 228 T CA 2.923 65.048 62.100 0.041 0.000 2.382 228 T CB -2.125 66.766 68.868 0.039 0.000 2.829 228 T HN 1.507 nan 8.240 nan 0.000 0.744 229 G N 1.576 110.399 108.800 0.038 0.000 2.469 229 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.219 229 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.219 229 G C 1.178 176.102 174.900 0.041 0.000 1.150 229 G CA 1.993 47.115 45.100 0.037 0.000 0.763 229 G HN 0.791 nan 8.290 nan 0.000 0.561 230 K N -0.260 120.160 120.400 0.033 0.000 2.044 230 K HA -0.110 4.209 4.320 -0.001 0.000 0.210 230 K C 2.435 179.058 176.600 0.037 0.000 1.049 230 K CA 1.326 57.631 56.287 0.029 0.000 0.927 230 K CB -0.242 32.269 32.500 0.018 0.000 0.713 230 K HN 0.256 nan 8.250 nan 0.000 0.443 231 L N 0.616 121.869 121.223 0.050 0.000 2.027 231 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 231 L C 2.360 179.304 176.870 0.124 0.000 1.074 231 L CA 1.048 55.930 54.840 0.070 0.000 0.745 231 L CB -0.627 41.494 42.059 0.104 0.000 0.898 231 L HN -0.002 nan 8.230 nan 0.000 0.433 232 V N -0.501 119.499 119.914 0.144 0.000 2.490 232 V HA -0.238 3.882 4.120 -0.001 0.000 0.250 232 V C 2.557 178.735 176.094 0.140 0.000 1.061 232 V CA 1.720 64.124 62.300 0.173 0.000 1.064 232 V CB -0.970 30.914 31.823 0.101 0.000 0.670 232 V HN 0.656 nan 8.190 nan 0.000 0.461 233 S N -0.356 115.402 115.700 0.098 0.000 2.395 233 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 233 S C 1.911 176.578 174.600 0.112 0.000 1.027 233 S CA 1.051 59.313 58.200 0.103 0.000 0.965 233 S CB -0.365 62.874 63.200 0.065 0.000 0.812 233 S HN 0.637 nan 8.310 nan 0.000 0.482 234 Q N 0.574 120.416 119.800 0.070 0.000 2.020 234 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 234 Q C 2.177 178.206 176.000 0.047 0.000 0.982 234 Q CA 1.578 57.405 55.803 0.039 0.000 0.838 234 Q CB -0.353 28.382 28.738 -0.006 0.000 0.899 234 Q HN 0.465 nan 8.270 nan 0.000 0.423 235 I N 0.186 120.776 120.570 0.033 0.000 2.226 235 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 235 I C 2.297 178.452 176.117 0.063 0.000 1.100 235 I CA 1.710 63.020 61.300 0.017 0.000 1.374 235 I CB -1.248 36.723 38.000 -0.048 0.000 1.057 235 I HN 0.318 nan 8.210 nan 0.000 0.413 236 H N 1.451 120.521 119.070 -0.001 0.000 2.387 236 H HA -0.075 4.481 4.556 -0.001 0.000 0.299 236 H C 2.151 177.437 175.328 -0.070 0.000 1.090 236 H CA 1.954 57.971 56.048 -0.051 0.000 1.332 236 H CB 0.120 29.879 29.762 -0.006 0.000 1.386 236 H HN 0.265 nan 8.280 nan 0.000 0.516 237 A N -0.127 122.666 122.820 -0.045 0.000 1.930 237 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 237 A C 2.298 179.830 177.584 -0.087 0.000 1.175 237 A CA 1.232 53.218 52.037 -0.085 0.000 0.627 237 A CB -1.148 17.860 19.000 0.014 0.000 0.815 237 A HN 0.552 nan 8.150 nan 0.000 0.443 238 F N 1.025 120.871 119.950 -0.173 0.000 2.134 238 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 238 F C 2.120 177.789 175.800 -0.219 0.000 1.097 238 F CA 2.127 60.032 58.000 -0.157 0.000 1.264 238 F CB -0.211 38.709 39.000 -0.133 0.000 1.001 238 F HN 0.239 nan 8.300 nan 0.000 0.479 239 K N -0.289 119.842 120.400 -0.447 0.000 2.160 239 K HA -0.233 4.087 4.320 -0.001 0.000 0.206 239 K C 1.941 178.250 176.600 -0.485 0.000 1.047 239 K CA 1.757 57.592 56.287 -0.752 0.000 0.930 239 K CB -0.063 31.827 32.500 -1.017 0.000 0.720 239 K HN 0.366 nan 8.250 nan 0.000 0.450 240 Q N 0.200 119.763 119.800 -0.395 0.000 2.061 240 Q HA -0.134 4.206 4.340 -0.001 0.000 0.195 240 Q C 1.988 177.850 176.000 -0.230 0.000 0.967 240 Q CA 1.289 56.929 55.803 -0.271 0.000 0.829 240 Q CB -0.276 28.322 28.738 -0.233 0.000 0.900 240 Q HN 0.348 nan 8.270 nan 0.000 0.450 241 E N 1.352 121.411 120.200 -0.234 0.000 2.110 241 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 241 E C -0.037 176.417 176.600 -0.243 0.000 0.988 241 E CA 1.055 57.346 56.400 -0.182 0.000 0.804 241 E CB 0.143 29.782 29.700 -0.102 0.000 0.745 241 E HN 0.044 nan 8.360 nan 0.000 0.458 242 D N -0.847 119.270 120.400 -0.473 0.000 2.552 242 D HA 0.124 4.764 4.640 -0.001 0.000 0.285 242 D C 0.226 176.271 176.300 -0.425 0.000 1.206 242 D CA 0.042 53.759 54.000 -0.472 0.000 0.826 242 D CB 0.230 40.655 40.800 -0.625 0.000 1.179 242 D HN 0.031 nan 8.370 nan 0.000 0.508 243 S N 2.152 117.724 115.700 -0.214 0.000 2.383 243 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 243 S C 1.776 176.385 174.600 0.014 0.000 1.030 243 S CA 1.495 59.651 58.200 -0.073 0.000 1.002 243 S CB 0.081 63.258 63.200 -0.038 0.000 0.829 243 S HN 0.480 nan 8.310 nan 0.000 0.467 244 K N 0.423 120.820 120.400 -0.005 0.000 2.026 244 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 244 K C 1.887 178.550 176.600 0.104 0.000 1.048 244 K CA 1.890 58.203 56.287 0.043 0.000 0.929 244 K CB -0.323 32.188 32.500 0.019 0.000 0.713 244 K HN 0.477 nan 8.250 nan 0.000 0.439 245 N N -0.844 117.918 118.700 0.104 0.000 2.216 245 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 245 N C 1.590 177.320 175.510 0.366 0.000 1.017 245 N CA 0.928 54.126 53.050 0.247 0.000 0.861 245 N CB -0.133 38.555 38.487 0.335 0.000 0.986 245 N HN 0.207 nan 8.380 nan 0.000 0.428 246 Y N 1.515 121.893 120.300 0.130 0.000 2.200 246 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 246 Y C 2.382 178.441 175.900 0.265 0.000 1.137 246 Y CA 1.401 59.644 58.100 0.238 0.000 1.163 246 Y CB -0.178 38.295 38.460 0.021 0.000 0.988 246 Y HN -0.006 nan 8.280 nan 0.000 0.518 247 Q N -0.797 119.083 119.800 0.133 0.000 2.119 247 Q HA -0.179 4.161 4.340 -0.001 0.000 0.201 247 Q C 2.127 178.159 176.000 0.052 0.000 0.972 247 Q CA 1.994 57.822 55.803 0.042 0.000 0.847 247 Q CB -0.566 28.229 28.738 0.093 0.000 0.903 247 Q HN 0.704 nan 8.270 nan 0.000 0.433 248 H N -0.815 118.286 119.070 0.053 0.000 2.319 248 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 248 H C 1.564 176.924 175.328 0.053 0.000 1.092 248 H CA 2.000 58.082 56.048 0.056 0.000 1.302 248 H CB -0.627 29.191 29.762 0.092 0.000 1.373 248 H HN 0.347 nan 8.280 nan 0.000 0.497 249 F N 0.786 120.667 119.950 -0.115 0.000 2.091 249 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 249 F C 2.003 177.674 175.800 -0.216 0.000 1.103 249 F CA 1.676 59.566 58.000 -0.183 0.000 1.228 249 F CB -0.649 38.292 39.000 -0.099 0.000 0.984 249 F HN 0.212 nan 8.300 nan 0.000 0.477 250 L N -0.502 120.421 121.223 -0.501 0.000 2.046 250 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 250 L C 2.382 179.070 176.870 -0.304 0.000 1.077 250 L CA 1.798 56.350 54.840 -0.481 0.000 0.747 250 L CB -1.355 40.550 42.059 -0.257 0.000 0.896 250 L HN 0.161 nan 8.230 nan 0.000 0.432 251 T N -0.815 113.604 114.554 -0.224 0.000 2.746 251 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 251 T C 2.106 176.678 174.700 -0.214 0.000 1.039 251 T CA 1.000 63.000 62.100 -0.166 0.000 1.142 251 T CB -0.104 68.708 68.868 -0.094 0.000 0.866 251 T HN 0.184 nan 8.240 nan 0.000 0.444 252 R N 1.457 121.770 120.500 -0.312 0.000 2.066 252 R HA 0.021 4.360 4.340 -0.001 0.000 0.232 252 R C 2.402 178.559 176.300 -0.237 0.000 1.131 252 R CA 0.821 56.759 56.100 -0.270 0.000 0.955 252 R CB -1.122 28.980 30.300 -0.330 0.000 0.851 252 R HN 0.469 nan 8.270 nan 0.000 0.432 253 N N 1.368 119.853 118.700 -0.359 0.000 2.069 253 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 253 N C 1.127 176.519 175.510 -0.197 0.000 1.031 253 N CA 1.384 54.239 53.050 -0.324 0.000 0.852 253 N CB -0.067 38.074 38.487 -0.576 0.000 1.018 253 N HN 0.175 nan 8.380 nan 0.000 0.423 254 N N 1.168 119.748 118.700 -0.200 0.000 2.188 254 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 254 N C 1.514 176.946 175.510 -0.129 0.000 1.018 254 N CA 0.902 53.850 53.050 -0.170 0.000 0.858 254 N CB -0.328 38.035 38.487 -0.206 0.000 0.989 254 N HN 0.527 nan 8.380 nan 0.000 0.426 255 E N 0.658 120.787 120.200 -0.119 0.000 2.031 255 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 255 E C 0.901 177.460 176.600 -0.069 0.000 0.994 255 E CA 0.413 56.762 56.400 -0.085 0.000 0.800 255 E CB 0.035 29.691 29.700 -0.074 0.000 0.752 255 E HN 0.287 nan 8.360 nan 0.000 0.447 259 Q N 1.216 120.986 119.800 -0.049 0.000 2.046 259 Q HA 0.039 4.378 4.340 -0.001 0.000 0.200 259 Q C 1.928 177.908 176.000 -0.033 0.000 0.975 259 Q CA 1.560 57.340 55.803 -0.039 0.000 0.836 259 Q CB 0.043 28.765 28.738 -0.026 0.000 0.896 259 Q HN 0.301 nan 8.270 nan 0.000 0.428 260 I N 0.378 120.944 120.570 -0.007 0.000 2.394 260 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 260 I C 2.096 178.269 176.117 0.094 0.000 1.136 260 I CA 0.983 62.316 61.300 0.055 0.000 1.425 260 I CB -0.249 37.819 38.000 0.113 0.000 1.079 260 I HN 0.226 nan 8.210 nan 0.000 0.425 261 I N 0.441 120.981 120.570 -0.049 0.000 2.315 261 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 261 I C 2.713 178.649 176.117 -0.302 0.000 1.117 261 I CA 1.296 62.462 61.300 -0.224 0.000 1.404 261 I CB -0.321 37.493 38.000 -0.309 0.000 1.071 261 I HN 0.367 nan 8.210 nan 0.000 0.419 262 Q N 1.148 120.854 119.800 -0.156 0.000 2.079 262 Q HA -0.210 4.129 4.340 -0.001 0.000 0.200 262 Q C 2.348 178.325 176.000 -0.038 0.000 0.974 262 Q CA 1.775 57.528 55.803 -0.082 0.000 0.840 262 Q CB -0.051 28.660 28.738 -0.046 0.000 0.898 262 Q HN 0.522 nan 8.270 nan 0.000 0.430 263 A N 0.153 122.939 122.820 -0.056 0.000 1.908 263 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 263 A C 1.775 179.267 177.584 -0.154 0.000 1.181 263 A CA 1.319 53.279 52.037 -0.128 0.000 0.627 263 A CB -0.961 17.919 19.000 -0.200 0.000 0.818 263 A HN 0.492 nan 8.150 nan 0.000 0.445 264 F N -0.515 119.336 119.950 -0.166 0.000 2.102 264 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 264 F C 2.472 178.277 175.800 0.008 0.000 1.105 264 F CA 2.087 60.013 58.000 -0.123 0.000 1.239 264 F CB -0.527 38.406 39.000 -0.113 0.000 0.991 264 F HN 0.379 nan 8.300 nan 0.000 0.474 265 H N -1.706 117.428 119.070 0.106 0.000 2.387 265 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 265 H C 2.010 177.329 175.328 -0.015 0.000 1.090 265 H CA 1.498 57.566 56.048 0.033 0.000 1.332 265 H CB -0.154 29.619 29.762 0.018 0.000 1.386 265 H HN 0.249 nan 8.280 nan 0.000 0.516 266 T N -1.779 112.829 114.554 0.091 0.000 3.086 266 T HA 0.093 4.443 4.350 -0.001 0.000 0.250 266 T C 0.709 175.379 174.700 -0.051 0.000 1.074 266 T CA -0.292 61.813 62.100 0.009 0.000 0.988 266 T CB 0.230 69.096 68.868 -0.003 0.000 0.988 266 T HN 0.124 nan 8.240 nan 0.000 0.530 267 K N 1.139 121.485 120.400 -0.090 0.000 3.130 267 K HA -0.151 4.169 4.320 -0.001 0.000 0.282 267 K C -0.387 176.102 176.600 -0.185 0.000 1.145 267 K CA 0.886 57.076 56.287 -0.162 0.000 0.831 267 K CB -1.974 30.457 32.500 -0.115 0.000 1.226 267 K HN 0.618 nan 8.250 nan 0.000 0.478 268 D N 1.710 122.004 120.400 -0.177 0.000 2.359 268 D HA 0.050 4.690 4.640 -0.001 0.000 0.250 268 D C 1.035 177.175 176.300 -0.267 0.000 1.264 268 D CA 0.196 54.095 54.000 -0.167 0.000 0.911 268 D CB 0.487 41.216 40.800 -0.118 0.000 1.056 268 D HN 0.237 nan 8.370 nan 0.000 0.499 269 E N 2.626 122.663 120.200 -0.271 0.000 2.072 269 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 269 E C 1.330 177.670 176.600 -0.433 0.000 0.982 269 E CA 0.549 56.680 56.400 -0.450 0.000 0.803 269 E CB 0.285 29.821 29.700 -0.273 0.000 0.755 269 E HN 0.476 nan 8.360 nan 0.000 0.453 270 E N 1.090 121.249 120.200 -0.069 0.000 2.058 270 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 270 E C 2.187 178.793 176.600 0.010 0.000 0.997 270 E CA 0.668 57.137 56.400 0.116 0.000 0.801 270 E CB -0.368 29.381 29.700 0.081 0.000 0.746 270 E HN 0.146 nan 8.360 nan 0.000 0.450 271 L N 0.936 122.113 121.223 -0.076 0.000 2.127 271 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 271 L C 2.270 179.063 176.870 -0.128 0.000 1.089 271 L CA 1.158 55.952 54.840 -0.077 0.000 0.757 271 L CB -0.595 41.412 42.059 -0.086 0.000 0.899 271 L HN 0.113 nan 8.230 nan 0.000 0.434 272 L N -1.540 119.510 121.223 -0.288 0.000 2.027 272 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 272 L C 2.266 178.972 176.870 -0.273 0.000 1.074 272 L CA 1.808 56.404 54.840 -0.408 0.000 0.745 272 L CB -0.892 40.698 42.059 -0.783 0.000 0.898 272 L HN 0.286 nan 8.230 nan 0.000 0.433 273 Y N 0.100 120.342 120.300 -0.096 0.000 2.145 273 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 273 Y C 3.013 178.928 175.900 0.024 0.000 1.145 273 Y CA 1.549 59.645 58.100 -0.007 0.000 1.148 273 Y CB -1.495 36.965 38.460 -0.000 0.000 0.981 273 Y HN 0.431 nan 8.280 nan 0.000 0.507 274 S N -1.236 114.562 115.700 0.163 0.000 2.382 274 S HA -0.192 4.278 4.470 -0.001 0.000 0.228 274 S C 2.135 176.782 174.600 0.079 0.000 1.027 274 S CA 1.382 59.644 58.200 0.104 0.000 0.991 274 S CB -0.900 62.341 63.200 0.068 0.000 0.823 274 S HN 0.340 nan 8.310 nan 0.000 0.469 275 S N 1.811 117.542 115.700 0.051 0.000 2.368 275 S HA 0.071 4.540 4.470 -0.001 0.000 0.225 275 S C 1.824 176.479 174.600 0.091 0.000 1.030 275 S CA 1.145 59.374 58.200 0.049 0.000 0.999 275 S CB -0.428 62.783 63.200 0.018 0.000 0.844 275 S HN 0.408 nan 8.310 nan 0.000 0.459 276 I N 1.923 122.569 120.570 0.128 0.000 2.226 276 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 276 I C 2.114 178.332 176.117 0.168 0.000 1.100 276 I CA 1.424 62.839 61.300 0.191 0.000 1.374 276 I CB -1.028 37.147 38.000 0.291 0.000 1.057 276 I HN 0.312 nan 8.210 nan 0.000 0.413 277 K N 0.574 121.066 120.400 0.153 0.000 2.057 277 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 277 K C 1.991 178.652 176.600 0.101 0.000 1.049 277 K CA 1.275 57.637 56.287 0.125 0.000 0.931 277 K CB -0.114 32.452 32.500 0.111 0.000 0.714 277 K HN 0.385 nan 8.250 nan 0.000 0.440 278 E N 0.754 121.008 120.200 0.089 0.000 2.031 278 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 278 E C 2.010 178.660 176.600 0.084 0.000 0.994 278 E CA 0.828 57.272 56.400 0.072 0.000 0.800 278 E CB -0.099 29.632 29.700 0.051 0.000 0.752 278 E HN 0.221 nan 8.360 nan 0.000 0.447 279 N N 1.347 120.105 118.700 0.097 0.000 2.061 279 N HA -0.226 4.514 4.740 -0.001 0.000 0.193 279 N C 1.778 177.371 175.510 0.138 0.000 1.030 279 N CA 1.246 54.366 53.050 0.118 0.000 0.856 279 N CB -0.168 38.401 38.487 0.137 0.000 1.023 279 N HN 0.085 nan 8.380 nan 0.000 0.424 280 R N 0.370 120.947 120.500 0.128 0.000 2.083 280 R HA -0.079 4.261 4.340 -0.001 0.000 0.237 280 R C 1.994 178.351 176.300 0.095 0.000 1.137 280 R CA 1.101 57.269 56.100 0.113 0.000 0.951 280 R CB 0.009 30.372 30.300 0.105 0.000 0.851 280 R HN 0.173 nan 8.270 nan 0.000 0.434 281 R N 1.031 121.585 120.500 0.090 0.000 2.073 281 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 281 R C 2.409 178.764 176.300 0.092 0.000 1.134 281 R CA 1.790 57.937 56.100 0.078 0.000 0.952 281 R CB -0.982 29.362 30.300 0.073 0.000 0.850 281 R HN 0.542 nan 8.270 nan 0.000 0.433 282 I N -1.707 118.938 120.570 0.125 0.000 2.614 282 I HA -0.128 4.041 4.170 -0.001 0.000 0.258 282 I C 1.909 178.144 176.117 0.196 0.000 1.189 282 I CA 1.288 62.701 61.300 0.188 0.000 1.462 282 I CB -0.315 37.817 38.000 0.221 0.000 1.092 282 I HN -0.035 nan 8.210 nan 0.000 0.442 283 L N 0.447 121.764 121.223 0.156 0.000 2.179 283 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 283 L C 2.789 179.629 176.870 -0.050 0.000 1.096 283 L CA 1.062 55.934 54.840 0.054 0.000 0.779 283 L CB -0.422 41.709 42.059 0.120 0.000 0.922 283 L HN 0.326 nan 8.230 nan 0.000 0.443 284 Q N -0.353 119.445 119.800 -0.004 0.000 2.046 284 Q HA -0.250 4.090 4.340 -0.001 0.000 0.200 284 Q C 2.038 178.002 176.000 -0.059 0.000 0.975 284 Q CA 1.487 57.271 55.803 -0.031 0.000 0.836 284 Q CB -0.039 28.700 28.738 0.001 0.000 0.896 284 Q HN 0.297 nan 8.270 nan 0.000 0.428 285 E N 1.117 121.306 120.200 -0.017 0.000 2.058 285 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 285 E C 1.790 178.333 176.600 -0.096 0.000 0.997 285 E CA 0.891 57.285 56.400 -0.010 0.000 0.801 285 E CB -0.297 29.451 29.700 0.081 0.000 0.746 285 E HN 0.214 nan 8.360 nan 0.000 0.450 286 L N 0.008 121.129 121.223 -0.171 0.000 2.013 286 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 286 L C 2.227 178.803 176.870 -0.489 0.000 1.073 286 L CA 2.635 57.239 54.840 -0.393 0.000 0.753 286 L CB -1.169 40.460 42.059 -0.717 0.000 0.890 286 L HN 0.248 nan 8.230 nan 0.000 0.432 287 G N -2.044 106.528 108.800 -0.379 0.000 2.440 287 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 287 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 287 G C 1.443 176.171 174.900 -0.286 0.000 1.154 287 G CA 1.236 46.134 45.100 -0.338 0.000 0.767 287 G HN 0.457 nan 8.290 nan 0.000 0.552 288 T N 0.771 115.199 114.554 -0.210 0.000 2.674 288 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 288 T C 2.361 176.954 174.700 -0.179 0.000 1.039 288 T CA 1.494 63.503 62.100 -0.151 0.000 1.150 288 T CB -0.176 68.639 68.868 -0.088 0.000 0.864 288 T HN 0.309 nan 8.240 nan 0.000 0.427 289 K N 1.094 121.362 120.400 -0.219 0.000 2.147 289 K HA 0.073 4.393 4.320 -0.001 0.000 0.205 289 K C 2.336 178.690 176.600 -0.410 0.000 1.049 289 K CA 1.164 57.337 56.287 -0.189 0.000 0.936 289 K CB -0.124 32.348 32.500 -0.047 0.000 0.722 289 K HN 0.268 nan 8.250 nan 0.000 0.446 290 A N 0.258 122.565 122.820 -0.856 0.000 2.218 290 A HA 0.210 4.529 4.320 -0.001 0.000 0.209 290 A C 1.336 178.715 177.584 -0.341 0.000 1.168 290 A CA 0.682 52.171 52.037 -0.913 0.000 0.804 290 A CB -0.139 18.136 19.000 -1.209 0.000 0.834 290 A HN 0.373 nan 8.150 nan 0.000 0.482 291 G N -0.936 107.708 108.800 -0.261 0.000 2.176 291 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.252 291 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.252 291 G C 0.039 174.851 174.900 -0.146 0.000 1.024 291 G CA 0.321 45.332 45.100 -0.149 0.000 0.755 291 G HN 0.846 nan 8.290 nan 0.000 0.507 292 V N -0.353 119.441 119.914 -0.200 0.000 2.732 292 V HA 0.575 4.694 4.120 -0.001 0.000 0.310 292 V C 0.438 176.446 176.094 -0.145 0.000 1.053 292 V CA -0.798 61.403 62.300 -0.166 0.000 0.957 292 V CB 1.998 33.692 31.823 -0.215 0.000 1.018 292 V HN 0.291 nan 8.190 nan 0.000 0.452 293 N N 2.170 120.810 118.700 -0.099 0.000 3.105 293 N HA 0.372 5.112 4.740 -0.001 0.000 0.256 293 N C 0.710 176.180 175.510 -0.066 0.000 1.174 293 N CA -0.089 52.912 53.050 -0.080 0.000 1.030 293 N CB 0.064 38.514 38.487 -0.061 0.000 1.305 293 N HN 0.655 nan 8.380 nan 0.000 0.509 294 I N -0.232 120.289 120.570 -0.081 0.000 2.133 294 I HA -0.108 4.061 4.170 -0.001 0.000 0.238 294 I C 0.981 177.085 176.117 -0.022 0.000 1.074 294 I CA 0.821 62.102 61.300 -0.033 0.000 1.342 294 I CB -0.004 37.962 38.000 -0.056 0.000 1.053 294 I HN 0.485 nan 8.210 nan 0.000 0.404 295 E N 2.375 122.551 120.200 -0.039 0.000 1.941 295 E HA 0.083 4.433 4.350 -0.001 0.000 0.275 295 E C 0.060 176.627 176.600 -0.055 0.000 1.113 295 E CA -0.348 56.029 56.400 -0.039 0.000 0.878 295 E CB 0.431 30.113 29.700 -0.030 0.000 1.070 295 E HN 0.281 nan 8.360 nan 0.000 0.399 296 T N 1.135 115.649 114.554 -0.067 0.000 2.748 296 T HA 0.052 4.401 4.350 -0.001 0.000 0.304 296 T C 1.320 175.975 174.700 -0.076 0.000 1.041 296 T CA -0.242 61.813 62.100 -0.075 0.000 1.033 296 T CB 1.356 70.168 68.868 -0.093 0.000 0.995 296 T HN 0.303 nan 8.240 nan 0.000 0.536 297 S N 0.251 115.908 115.700 -0.072 0.000 2.359 297 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 297 S C 1.829 176.382 174.600 -0.079 0.000 1.035 297 S CA 1.138 59.299 58.200 -0.064 0.000 1.018 297 S CB -0.652 62.515 63.200 -0.056 0.000 0.876 297 S HN 0.612 nan 8.310 nan 0.000 0.448 298 L N 1.569 122.730 121.223 -0.103 0.000 2.093 298 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 298 L C 1.956 178.727 176.870 -0.164 0.000 1.085 298 L CA 1.437 56.198 54.840 -0.132 0.000 0.755 298 L CB -0.627 41.335 42.059 -0.161 0.000 0.904 298 L HN 0.276 nan 8.230 nan 0.000 0.435 299 L N -0.535 120.593 121.223 -0.158 0.000 2.083 299 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 299 L C 2.625 179.420 176.870 -0.125 0.000 1.083 299 L CA 1.554 56.295 54.840 -0.166 0.000 0.752 299 L CB -0.531 41.453 42.059 -0.125 0.000 0.899 299 L HN 0.330 nan 8.230 nan 0.000 0.433 300 K N 0.422 120.770 120.400 -0.086 0.000 2.057 300 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 300 K C 1.861 178.435 176.600 -0.043 0.000 1.049 300 K CA 1.602 57.859 56.287 -0.050 0.000 0.931 300 K CB 0.032 32.509 32.500 -0.038 0.000 0.714 300 K HN 0.367 nan 8.250 nan 0.000 0.440 301 E N 0.931 121.095 120.200 -0.061 0.000 2.051 301 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 301 E C 2.141 178.718 176.600 -0.038 0.000 0.991 301 E CA 1.151 57.530 56.400 -0.035 0.000 0.799 301 E CB -0.194 29.481 29.700 -0.041 0.000 0.748 301 E HN 0.322 nan 8.360 nan 0.000 0.449 302 L N 0.854 121.971 121.223 -0.178 0.000 2.013 302 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 302 L C 2.399 179.248 176.870 -0.035 0.000 1.073 302 L CA 1.814 56.429 54.840 -0.375 0.000 0.753 302 L CB -0.266 41.374 42.059 -0.697 0.000 0.890 302 L HN 0.105 nan 8.230 nan 0.000 0.432 303 A N -0.577 122.224 122.820 -0.031 0.000 1.898 303 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 303 A C 1.920 179.565 177.584 0.102 0.000 1.181 303 A CA 1.751 53.825 52.037 0.063 0.000 0.620 303 A CB -0.685 18.334 19.000 0.032 0.000 0.819 303 A HN 0.564 nan 8.150 nan 0.000 0.442 304 D N 0.351 120.793 120.400 0.071 0.000 2.097 304 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 304 D C 2.507 178.866 176.300 0.098 0.000 0.989 304 D CA 1.911 55.954 54.000 0.070 0.000 0.827 304 D CB -0.466 40.360 40.800 0.044 0.000 0.966 304 D HN 0.579 nan 8.370 nan 0.000 0.456 305 S N 1.060 116.848 115.700 0.147 0.000 2.383 305 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 305 S C 2.205 176.896 174.600 0.152 0.000 1.030 305 S CA 1.389 59.690 58.200 0.168 0.000 1.002 305 S CB -0.370 63.003 63.200 0.289 0.000 0.829 305 S HN 0.253 nan 8.310 nan 0.000 0.467 306 A N 1.631 124.592 122.820 0.235 0.000 1.930 306 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 306 A C 2.185 179.826 177.584 0.094 0.000 1.175 306 A CA 1.382 53.524 52.037 0.174 0.000 0.627 306 A CB -0.575 18.595 19.000 0.284 0.000 0.815 306 A HN 0.666 nan 8.150 nan 0.000 0.443 307 E N 0.102 120.358 120.200 0.093 0.000 2.112 307 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 307 E C 0.293 176.904 176.600 0.018 0.000 0.979 307 E CA 0.045 56.478 56.400 0.054 0.000 0.814 307 E CB -0.083 29.654 29.700 0.062 0.000 0.762 307 E HN 0.536 nan 8.360 nan 0.000 0.460 311 G N 0.032 108.732 108.800 -0.166 0.000 3.019 311 G HA2 0.864 4.823 3.960 -0.001 0.000 0.152 311 G HA3 0.864 4.823 3.960 -0.001 0.000 0.152 311 G C -0.382 174.543 174.900 0.042 0.000 1.320 311 G CA 0.117 45.115 45.100 -0.170 0.000 1.013 311 G HN 1.273 nan 8.290 nan 0.000 0.593 312 A N -2.087 120.884 122.820 0.252 0.000 2.549 312 A HA 0.873 5.193 4.320 -0.001 0.000 0.297 312 A C -0.318 177.446 177.584 0.299 0.000 1.061 312 A CA 0.142 52.353 52.037 0.289 0.000 0.690 312 A CB 1.644 20.877 19.000 0.389 0.000 1.287 312 A HN 1.935 nan 8.150 nan 0.000 0.402 313 G N 0.173 109.114 108.800 0.234 0.000 2.692 313 G HA2 0.802 4.761 3.960 -0.001 0.000 0.291 313 G HA3 0.802 4.761 3.960 -0.001 0.000 0.291 313 G C -1.247 173.745 174.900 0.154 0.000 1.423 313 G CA -0.301 44.922 45.100 0.205 0.000 0.843 313 G HN 1.303 nan 8.290 nan 0.000 0.486 314 K N -1.458 119.010 120.400 0.114 0.000 2.685 314 K HA 0.603 4.923 4.320 -0.001 0.000 0.290 314 K C -0.264 176.366 176.600 0.050 0.000 1.018 314 K CA -0.797 55.544 56.287 0.090 0.000 0.860 314 K CB 0.834 33.417 32.500 0.138 0.000 1.498 314 K HN 0.925 nan 8.250 nan 0.000 0.390 315 S N 0.221 115.944 115.700 0.038 0.000 2.589 315 S HA 0.207 4.677 4.470 -0.001 0.000 0.265 315 S C -0.054 174.585 174.600 0.066 0.000 1.342 315 S CA -0.531 57.681 58.200 0.019 0.000 1.005 315 S CB 1.109 64.321 63.200 0.020 0.000 0.909 315 S HN 0.590 nan 8.310 nan 0.000 0.555 316 S N 0.896 116.633 115.700 0.061 0.000 2.640 316 S HA 0.656 5.126 4.470 -0.001 0.000 0.320 316 S C 0.399 175.061 174.600 0.104 0.000 1.097 316 S CA 0.387 58.654 58.200 0.112 0.000 1.092 316 S CB -0.384 62.883 63.200 0.112 0.000 0.988 316 S HN 1.964 nan 8.310 nan 0.000 0.470 317 G N 3.589 112.431 108.800 0.070 0.000 2.475 317 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.223 317 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.223 317 G C 0.934 175.728 174.900 -0.177 0.000 1.201 317 G CA 0.381 45.444 45.100 -0.061 0.000 0.962 317 G HN 1.612 nan 8.290 nan 0.000 0.586 318 S N 0.672 116.269 115.700 -0.172 0.000 2.447 318 S HA 0.365 4.834 4.470 -0.001 0.000 0.233 318 S C 2.337 176.999 174.600 0.103 0.000 1.006 318 S CA 1.463 59.585 58.200 -0.129 0.000 0.957 318 S CB -0.620 62.542 63.200 -0.062 0.000 0.773 318 S HN 2.839 nan 8.310 nan 0.000 0.507 319 G N 0.940 109.773 108.800 0.055 0.000 2.645 319 G HA2 0.245 4.205 3.960 -0.001 0.000 0.239 319 G HA3 0.245 4.205 3.960 -0.001 0.000 0.239 319 G C 0.728 175.643 174.900 0.025 0.000 1.331 319 G CA 0.146 45.276 45.100 0.049 0.000 0.890 319 G HN 1.765 nan 8.290 nan 0.000 0.572 320 G N -1.668 107.130 108.800 -0.004 0.000 2.155 320 G HA2 0.426 4.386 3.960 -0.001 0.000 0.257 320 G HA3 0.426 4.386 3.960 -0.001 0.000 0.257 320 G C 1.475 176.343 174.900 -0.052 0.000 0.983 320 G CA 0.937 46.023 45.100 -0.024 0.000 0.676 320 G HN 3.141 nan 8.290 nan 0.000 0.528 321 G N -1.371 107.386 108.800 -0.072 0.000 2.384 321 G HA2 0.467 4.427 3.960 -0.001 0.000 0.150 321 G HA3 0.467 4.427 3.960 -0.001 0.000 0.150 321 G C -0.117 174.715 174.900 -0.114 0.000 1.269 321 G CA 0.662 45.683 45.100 -0.132 0.000 1.094 321 G HN 1.329 nan 8.290 nan 0.000 0.467 322 D N -1.122 119.228 120.400 -0.084 0.000 3.347 322 D HA -0.190 4.449 4.640 -0.001 0.000 0.234 322 D C 0.766 177.081 176.300 0.026 0.000 1.753 322 D CA 1.410 55.465 54.000 0.091 0.000 1.103 322 D CB -1.269 39.611 40.800 0.133 0.000 0.762 322 D HN 0.909 nan 8.370 nan 0.000 0.910 323 C N 0.216 119.609 119.300 0.155 0.000 2.362 323 C HA 0.729 5.189 4.460 -0.001 0.000 0.363 323 C C 1.126 176.095 174.990 -0.035 0.000 1.220 323 C CA 0.337 59.406 59.018 0.084 0.000 2.379 323 C CB 0.873 28.690 27.740 0.129 0.000 2.351 323 C HN 0.616 nan 8.230 nan 0.000 0.582 324 G N 0.095 108.817 108.800 -0.128 0.000 2.569 324 G HA2 0.832 4.791 3.960 -0.001 0.000 0.300 324 G HA3 0.832 4.791 3.960 -0.001 0.000 0.300 324 G C -1.153 173.636 174.900 -0.184 0.000 1.269 324 G CA -0.540 44.455 45.100 -0.175 0.000 0.959 324 G HN 0.948 nan 8.290 nan 0.000 0.478 325 I N -2.502 117.998 120.570 -0.117 0.000 3.174 325 I HA 0.975 5.145 4.170 -0.001 0.000 0.313 325 I C -0.444 175.641 176.117 -0.053 0.000 1.155 325 I CA -1.502 59.687 61.300 -0.186 0.000 0.977 325 I CB 2.389 40.318 38.000 -0.119 0.000 1.248 325 I HN 0.953 nan 8.210 nan 0.000 0.453 326 A N 2.059 124.755 122.820 -0.207 0.000 2.608 326 A HA 0.805 5.125 4.320 -0.001 0.000 0.292 326 A C -2.101 175.376 177.584 -0.177 0.000 1.066 326 A CA -0.406 51.626 52.037 -0.008 0.000 0.676 326 A CB 1.386 20.537 19.000 0.252 0.000 1.277 326 A HN 0.590 nan 8.150 nan 0.000 0.413 327 F N 1.197 121.306 119.950 0.264 0.000 2.477 327 F HA 0.624 5.151 4.527 -0.001 0.000 0.335 327 F C 0.631 176.594 175.800 0.272 0.000 1.130 327 F CA -0.096 58.086 58.000 0.303 0.000 0.948 327 F CB 2.516 41.715 39.000 0.331 0.000 1.154 327 F HN 0.454 nan 8.300 nan 0.000 0.439 328 S N 2.590 118.494 115.700 0.340 0.000 2.638 328 S HA 0.357 4.826 4.470 -0.001 0.000 0.298 328 S C 0.961 175.673 174.600 0.188 0.000 1.111 328 S CA -0.968 57.327 58.200 0.158 0.000 1.027 328 S CB 1.963 65.178 63.200 0.025 0.000 1.064 328 S HN 0.598 nan 8.310 nan 0.000 0.525 329 K N 0.733 121.158 120.400 0.042 0.000 2.288 329 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 329 K C 0.613 177.251 176.600 0.063 0.000 1.048 329 K CA 0.886 57.208 56.287 0.059 0.000 0.956 329 K CB 0.040 32.499 32.500 -0.068 0.000 0.746 329 K HN 0.817 nan 8.250 nan 0.000 0.461 330 T N -3.115 111.459 114.554 0.033 0.000 2.868 330 T HA 0.244 4.594 4.350 -0.001 0.000 0.306 330 T C 0.297 175.005 174.700 0.013 0.000 1.224 330 T CA -1.033 61.082 62.100 0.025 0.000 1.012 330 T CB 2.006 70.875 68.868 0.003 0.000 1.221 330 T HN -0.234 nan 8.240 nan 0.000 0.499 331 K N 0.745 121.156 120.400 0.018 0.000 2.113 331 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 331 K C 1.676 178.261 176.600 -0.025 0.000 1.047 331 K CA 1.967 58.258 56.287 0.008 0.000 0.928 331 K CB -0.479 32.032 32.500 0.019 0.000 0.716 331 K HN 0.673 nan 8.250 nan 0.000 0.446 332 E N 0.352 120.536 120.200 -0.026 0.000 2.028 332 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 332 E C 1.968 178.528 176.600 -0.067 0.000 0.988 332 E CA 1.454 57.828 56.400 -0.042 0.000 0.799 332 E CB -0.331 29.349 29.700 -0.032 0.000 0.755 332 E HN 0.246 nan 8.360 nan 0.000 0.447 333 L N 0.296 121.481 121.223 -0.062 0.000 2.043 333 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 333 L C 2.386 179.177 176.870 -0.131 0.000 1.075 333 L CA 1.276 56.065 54.840 -0.085 0.000 0.752 333 L CB -0.629 41.389 42.059 -0.069 0.000 0.891 333 L HN 0.158 nan 8.230 nan 0.000 0.432 334 A N -0.017 122.730 122.820 -0.122 0.000 1.902 334 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 334 A C 2.158 179.584 177.584 -0.263 0.000 1.181 334 A CA 1.760 53.683 52.037 -0.190 0.000 0.623 334 A CB -0.451 18.483 19.000 -0.110 0.000 0.818 334 A HN 0.488 nan 8.150 nan 0.000 0.443 335 E N -0.073 120.016 120.200 -0.185 0.000 2.077 335 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 335 E C 2.075 178.545 176.600 -0.216 0.000 0.989 335 E CA 1.431 57.715 56.400 -0.193 0.000 0.800 335 E CB -0.191 29.441 29.700 -0.114 0.000 0.746 335 E HN 0.600 nan 8.360 nan 0.000 0.452 336 K N 0.537 120.829 120.400 -0.180 0.000 2.026 336 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 336 K C 2.265 178.721 176.600 -0.241 0.000 1.048 336 K CA 0.850 57.038 56.287 -0.165 0.000 0.929 336 K CB -0.263 32.164 32.500 -0.121 0.000 0.713 336 K HN 0.019 nan 8.250 nan 0.000 0.439 337 L N 1.400 122.425 121.223 -0.330 0.000 1.990 337 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 337 L C 2.069 178.460 176.870 -0.798 0.000 1.072 337 L CA 1.630 56.148 54.840 -0.537 0.000 0.755 337 L CB -0.573 41.115 42.059 -0.619 0.000 0.889 337 L HN -0.078 nan 8.230 nan 0.000 0.432 338 V N 0.698 120.153 119.914 -0.765 0.000 2.380 338 V HA -0.335 3.784 4.120 -0.001 0.000 0.251 338 V C 2.589 178.484 176.094 -0.332 0.000 1.063 338 V CA 2.006 63.888 62.300 -0.698 0.000 1.055 338 V CB -1.155 30.197 31.823 -0.786 0.000 0.657 338 V HN 0.677 nan 8.190 nan 0.000 0.455 339 N N 0.294 118.837 118.700 -0.261 0.000 2.084 339 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 339 N C 2.018 177.497 175.510 -0.051 0.000 1.030 339 N CA 2.023 55.000 53.050 -0.123 0.000 0.849 339 N CB -0.012 38.409 38.487 -0.109 0.000 1.012 339 N HN 0.672 nan 8.380 nan 0.000 0.423 340 E N -0.716 119.442 120.200 -0.071 0.000 2.072 340 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 340 E C 1.698 178.404 176.600 0.177 0.000 0.985 340 E CA 0.896 57.314 56.400 0.031 0.000 0.801 340 E CB -0.125 29.587 29.700 0.021 0.000 0.750 340 E HN 0.384 nan 8.360 nan 0.000 0.452 341 W N 1.476 122.756 121.300 -0.033 0.000 2.335 341 W HA -0.150 4.509 4.660 -0.001 0.000 0.311 341 W C 2.029 178.547 176.519 -0.001 0.000 1.213 341 W CA 1.023 58.358 57.345 -0.017 0.000 1.274 341 W CB -0.930 28.522 29.460 -0.013 0.000 1.148 341 W HN 0.242 nan 8.180 nan 0.000 0.498 342 E N -0.049 120.294 120.200 0.238 0.000 2.153 342 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 342 E C 1.941 178.603 176.600 0.104 0.000 0.988 342 E CA 1.272 57.763 56.400 0.151 0.000 0.811 342 E CB -0.245 29.515 29.700 0.101 0.000 0.746 342 E HN 0.330 nan 8.360 nan 0.000 0.466 343 K N 0.394 120.848 120.400 0.090 0.000 2.167 343 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 343 K C 1.961 178.597 176.600 0.060 0.000 1.052 343 K CA 0.644 56.968 56.287 0.062 0.000 0.956 343 K CB 0.056 32.584 32.500 0.047 0.000 0.735 343 K HN 0.118 nan 8.250 nan 0.000 0.451 344 L N -0.035 121.236 121.223 0.079 0.000 2.552 344 L HA 0.049 4.389 4.340 -0.001 0.000 0.227 344 L C 0.954 177.838 176.870 0.024 0.000 1.146 344 L CA 0.482 55.352 54.840 0.049 0.000 0.858 344 L CB -0.061 42.033 42.059 0.057 0.000 0.969 344 L HN 0.452 nan 8.230 nan 0.000 0.451 345 G N 0.693 109.520 108.800 0.044 0.000 2.130 345 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 345 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 345 G C -0.004 174.907 174.900 0.018 0.000 0.999 345 G CA -0.481 44.636 45.100 0.029 0.000 0.686 345 G HN 0.237 nan 8.290 nan 0.000 0.515 346 I N 0.712 121.312 120.570 0.050 0.000 2.339 346 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 346 I C 0.624 176.842 176.117 0.168 0.000 0.994 346 I CA -0.802 60.515 61.300 0.029 0.000 1.191 346 I CB 1.647 39.591 38.000 -0.093 0.000 1.343 346 I HN 0.056 nan 8.210 nan 0.000 0.458 347 K N 5.779 126.308 120.400 0.216 0.000 2.349 347 K HA 0.122 4.441 4.320 -0.001 0.000 0.288 347 K C -0.346 176.443 176.600 0.314 0.000 1.058 347 K CA -0.368 56.098 56.287 0.298 0.000 0.953 347 K CB 0.448 33.199 32.500 0.418 0.000 0.997 347 K HN 0.490 nan 8.250 nan 0.000 0.477 348 H N 4.218 123.408 119.070 0.200 0.000 2.582 348 H HA 0.250 4.805 4.556 -0.001 0.000 0.345 348 H C -0.998 174.383 175.328 0.088 0.000 1.104 348 H CA -0.090 56.071 56.048 0.189 0.000 1.390 348 H CB 0.563 30.418 29.762 0.155 0.000 1.461 348 H HN 0.476 nan 8.280 nan 0.000 0.551 349 L N 7.743 128.662 121.223 -0.507 0.000 2.417 349 L HA 0.324 4.664 4.340 -0.001 0.000 0.259 349 L C -2.289 174.238 176.870 -0.572 0.000 1.023 349 L CA -2.131 52.436 54.840 -0.456 0.000 0.901 349 L CB 1.569 43.426 42.059 -0.337 0.000 1.227 349 L HN 0.612 nan 8.230 nan 0.000 0.454 350 P HA -0.143 nan 4.420 nan 0.000 0.261 350 P C -0.947 176.289 177.300 -0.106 0.000 1.165 350 P CA 0.574 63.520 63.100 -0.256 0.000 0.759 350 P CB 0.204 31.865 31.700 -0.066 0.000 0.772 351 F N 4.229 124.041 119.950 -0.229 0.000 2.480 351 F HA 0.530 5.056 4.527 -0.001 0.000 0.329 351 F C -0.282 175.338 175.800 -0.301 0.000 1.091 351 F CA -0.272 57.644 58.000 -0.141 0.000 0.972 351 F CB 1.264 40.287 39.000 0.039 0.000 1.150 351 F HN 0.322 nan 8.300 nan 0.000 0.467 352 H N 2.667 121.084 119.070 -1.089 0.000 2.947 352 H HA 0.179 4.734 4.556 -0.001 0.000 0.354 352 H C -0.773 173.849 175.328 -1.176 0.000 1.085 352 H CA -0.784 54.766 56.048 -0.830 0.000 1.253 352 H CB 1.925 31.506 29.762 -0.303 0.000 1.757 352 H HN 0.516 nan 8.280 nan 0.000 0.523 353 T N 2.240 116.423 114.554 -0.618 0.000 2.831 353 T HA 0.088 4.437 4.350 -0.001 0.000 0.291 353 T C 1.176 175.811 174.700 -0.109 0.000 0.981 353 T CA 0.299 62.282 62.100 -0.194 0.000 1.174 353 T CB 0.243 69.267 68.868 0.261 0.000 0.929 353 T HN 0.659 nan 8.240 nan 0.000 0.532 354 G N 3.285 112.013 108.800 -0.120 0.000 2.569 354 G HA2 0.494 4.454 3.960 -0.001 0.000 0.249 354 G HA3 0.494 4.454 3.960 -0.001 0.000 0.249 354 G C -0.291 174.646 174.900 0.060 0.000 1.216 354 G CA -0.689 44.364 45.100 -0.079 0.000 0.845 354 G HN 0.681 nan 8.290 nan 0.000 0.568 355 R N 0.053 120.684 120.500 0.219 0.000 2.604 355 R HA 0.289 4.628 4.340 -0.001 0.000 0.270 355 R C -1.274 175.159 176.300 0.222 0.000 1.052 355 R CA -0.888 55.315 56.100 0.171 0.000 0.902 355 R CB 2.349 32.718 30.300 0.114 0.000 1.233 355 R HN 0.374 nan 8.270 nan 0.000 0.455 356 V N 3.013 122.999 119.914 0.120 0.000 2.521 356 V HA 0.036 4.155 4.120 -0.001 0.000 0.286 356 V C 0.039 176.141 176.094 0.014 0.000 1.034 356 V CA 0.355 62.703 62.300 0.080 0.000 1.045 356 V CB 0.957 32.795 31.823 0.025 0.000 0.974 356 V HN 0.653 nan 8.190 nan 0.000 0.480 357 Q N 5.004 124.784 119.800 -0.034 0.000 2.339 357 Q HA 0.579 4.918 4.340 -0.001 0.000 0.268 357 Q C -1.031 174.931 176.000 -0.064 0.000 1.027 357 Q CA -0.162 55.592 55.803 -0.081 0.000 0.759 357 Q CB 2.145 30.779 28.738 -0.175 0.000 1.244 357 Q HN 0.680 nan 8.270 nan 0.000 0.464 358 I N 2.957 123.501 120.570 -0.044 0.000 2.390 358 I HA 0.390 4.560 4.170 -0.001 0.000 0.283 358 I C -0.176 175.919 176.117 -0.036 0.000 1.016 358 I CA -0.443 60.837 61.300 -0.033 0.000 1.151 358 I CB 1.303 39.290 38.000 -0.022 0.000 1.293 358 I HN 0.537 nan 8.210 nan 0.000 0.458 359 T N 0.671 115.202 114.554 -0.038 0.000 2.906 359 T HA 0.478 4.827 4.350 -0.001 0.000 0.295 359 T C -0.129 174.552 174.700 -0.032 0.000 1.075 359 T CA -0.778 61.299 62.100 -0.037 0.000 1.005 359 T CB 2.394 71.235 68.868 -0.046 0.000 1.136 359 T HN 0.524 nan 8.240 nan 0.000 0.498 360 E N 0.155 120.337 120.200 -0.030 0.000 2.869 360 E HA 0.496 4.845 4.350 -0.001 0.000 0.207 360 E C 0.445 177.028 176.600 -0.027 0.000 0.986 360 E CA -0.621 55.762 56.400 -0.027 0.000 1.131 360 E CB 0.568 30.252 29.700 -0.028 0.000 1.098 360 E HN 1.111 nan 8.360 nan 0.000 0.459 361 G N 0.000 108.782 108.800 -0.030 0.000 5.446 361 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 361 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 361 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 361 G HN 0.000 nan 8.290 nan 0.000 0.925