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 1jxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRINALTIA GTDPSGGAGI QADLKTFSAL GAYGCSVITA LVAENTCGVQ DATA SEQUENCE SVYRIEPDFV AAQLDSVFSD VRIDTTKIGM LAETDIVEAV AERLQRHHVR DATA SEQUENCE NVVLDTVMLA KSGDPLLSPS AIETLRVRLL PQVSLITPNL PEAAALLDAP DATA SEQUENCE HARTEQEMLA QGRALLAMGC EAVLMKGXXX XXXXXXDWLF TREGEQRFXX DATA SEQUENCE XRVNTKNTHG TGCTLSAALA ALRPRHRSWG ETVNEAKAWL SAALAQADTL DATA SEQUENCE EVGKGIGPVH HFHAWW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 Q N 1.896 121.678 119.800 -0.030 0.000 2.395 2 Q HA 0.355 4.695 4.340 -0.000 0.000 0.271 2 Q C -0.731 175.252 176.000 -0.029 0.000 1.026 2 Q CA -0.233 55.552 55.803 -0.031 0.000 0.900 2 Q CB 0.733 29.449 28.738 -0.038 0.000 1.266 2 Q HN 0.330 nan 8.270 nan 0.000 0.430 3 R N 2.316 122.800 120.500 -0.027 0.000 2.401 3 R HA 0.287 4.627 4.340 -0.000 0.000 0.299 3 R C -0.243 176.039 176.300 -0.030 0.000 1.064 3 R CA -0.388 55.698 56.100 -0.023 0.000 1.000 3 R CB -0.502 29.780 30.300 -0.031 0.000 0.973 3 R HN 0.775 nan 8.270 nan 0.000 0.438 4 I N -0.075 120.480 120.570 -0.025 0.000 2.498 4 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 4 I C -0.760 175.337 176.117 -0.033 0.000 1.032 4 I CA -0.711 60.563 61.300 -0.043 0.000 1.073 4 I CB 2.004 39.964 38.000 -0.067 0.000 1.251 4 I HN 0.163 nan 8.210 nan 0.000 0.426 5 N N 5.137 123.814 118.700 -0.039 0.000 2.421 5 N HA 0.729 5.469 4.740 -0.000 0.000 0.285 5 N C -0.791 174.642 175.510 -0.129 0.000 1.027 5 N CA -0.437 52.606 53.050 -0.012 0.000 0.918 5 N CB 2.083 40.577 38.487 0.012 0.000 1.152 5 N HN 0.922 nan 8.380 nan 0.000 0.485 6 A N 1.536 124.197 122.820 -0.265 0.000 2.337 6 A HA 0.681 5.001 4.320 -0.000 0.000 0.329 6 A C -0.861 176.487 177.584 -0.393 0.000 1.146 6 A CA -0.626 51.070 52.037 -0.569 0.000 0.800 6 A CB 0.892 19.036 19.000 -1.427 0.000 1.220 6 A HN 0.576 nan 8.150 nan 0.000 0.472 7 L N 1.468 122.555 121.223 -0.226 0.000 2.365 7 L HA 0.801 5.141 4.340 -0.000 0.000 0.273 7 L C -0.135 176.840 176.870 0.176 0.000 1.000 7 L CA 0.141 54.971 54.840 -0.017 0.000 0.819 7 L CB 2.242 44.242 42.059 -0.098 0.000 1.284 7 L HN 0.680 nan 8.230 nan 0.000 0.418 8 T N 5.712 120.414 114.554 0.246 0.000 2.807 8 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 8 T C -0.670 174.089 174.700 0.098 0.000 0.993 8 T CA -0.376 61.853 62.100 0.215 0.000 0.970 8 T CB 0.453 69.419 68.868 0.164 0.000 0.950 8 T HN 0.520 nan 8.240 nan 0.000 0.441 9 I N 4.649 125.272 120.570 0.088 0.000 2.405 9 I HA 0.697 4.867 4.170 -0.000 0.000 0.280 9 I C 0.204 176.354 176.117 0.055 0.000 1.027 9 I CA -0.420 60.920 61.300 0.066 0.000 1.161 9 I CB 0.820 38.869 38.000 0.083 0.000 1.300 9 I HN 0.855 nan 8.210 nan 0.000 0.463 10 A N 4.284 127.130 122.820 0.043 0.000 2.506 10 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 10 A C -0.459 177.148 177.584 0.039 0.000 1.166 10 A CA -0.358 51.701 52.037 0.036 0.000 0.638 10 A CB 0.421 19.432 19.000 0.019 0.000 1.336 10 A HN 0.576 nan 8.150 nan 0.000 0.493 11 G N -0.770 108.051 108.800 0.036 0.000 2.557 11 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 11 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 11 G C 0.095 175.016 174.900 0.036 0.000 1.237 11 G CA 0.477 45.604 45.100 0.045 0.000 0.978 11 G HN 1.574 nan 8.290 nan 0.000 0.498 12 T N -2.094 112.487 114.554 0.045 0.000 2.918 12 T HA 0.548 4.897 4.350 -0.000 0.000 0.286 12 T C -1.303 173.425 174.700 0.048 0.000 1.026 12 T CA -0.776 61.347 62.100 0.038 0.000 1.031 12 T CB 2.190 71.081 68.868 0.038 0.000 1.046 12 T HN 0.404 nan 8.240 nan 0.000 0.479 13 D N 1.854 122.284 120.400 0.049 0.000 2.476 13 D HA 0.413 5.053 4.640 -0.000 0.000 0.251 13 D C -2.106 174.236 176.300 0.071 0.000 1.291 13 D CA -2.449 51.598 54.000 0.078 0.000 0.939 13 D CB 2.024 42.891 40.800 0.112 0.000 1.221 13 D HN 0.152 nan 8.370 nan 0.000 0.567 14 P HA -0.112 nan 4.420 nan 0.000 0.218 14 P C 1.125 178.460 177.300 0.059 0.000 1.148 14 P CA 0.963 64.091 63.100 0.046 0.000 0.822 14 P CB 0.185 31.903 31.700 0.029 0.000 0.784 15 S N -1.849 113.897 115.700 0.078 0.000 2.607 15 S HA 0.176 4.646 4.470 -0.000 0.000 0.224 15 S C 1.729 176.402 174.600 0.123 0.000 0.969 15 S CA 0.530 58.782 58.200 0.086 0.000 0.927 15 S CB -1.441 61.801 63.200 0.071 0.000 0.772 15 S HN 0.294 nan 8.310 nan 0.000 0.533 16 G N 0.286 109.159 108.800 0.122 0.000 2.155 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 16 G C 0.774 175.769 174.900 0.159 0.000 0.983 16 G CA 0.239 45.414 45.100 0.126 0.000 0.676 16 G HN 0.983 nan 8.290 nan 0.000 0.528 17 G N -0.802 108.121 108.800 0.204 0.000 2.595 17 G HA2 0.668 4.628 3.960 -0.000 0.000 0.213 17 G HA3 0.668 4.628 3.960 -0.000 0.000 0.213 17 G C 0.753 175.633 174.900 -0.033 0.000 1.141 17 G CA 1.851 47.068 45.100 0.195 0.000 0.806 17 G HN 1.643 nan 8.290 nan 0.000 0.530 18 A N -1.424 121.335 122.820 -0.101 0.000 2.548 18 A HA 0.865 5.185 4.320 -0.000 0.000 0.262 18 A C 0.948 178.493 177.584 -0.065 0.000 1.271 18 A CA 0.371 52.303 52.037 -0.175 0.000 0.839 18 A CB 0.195 19.003 19.000 -0.320 0.000 1.381 18 A HN 1.817 nan 8.150 nan 0.000 0.468 19 G N -0.982 107.782 108.800 -0.059 0.000 2.601 19 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.261 19 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.261 19 G C 0.867 175.725 174.900 -0.070 0.000 1.289 19 G CA 1.087 46.166 45.100 -0.036 0.000 0.920 19 G HN 2.093 nan 8.290 nan 0.000 0.571 20 I N -2.092 118.447 120.570 -0.051 0.000 2.567 20 I HA -0.024 4.146 4.170 -0.000 0.000 0.257 20 I C 2.365 178.415 176.117 -0.111 0.000 1.184 20 I CA 2.336 63.589 61.300 -0.080 0.000 1.451 20 I CB -0.387 37.595 38.000 -0.031 0.000 1.089 20 I HN 0.439 nan 8.210 nan 0.000 0.441 21 Q N 1.922 121.679 119.800 -0.072 0.000 2.050 21 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 21 Q C 2.520 178.423 176.000 -0.161 0.000 0.980 21 Q CA 2.506 58.270 55.803 -0.065 0.000 0.840 21 Q CB -0.609 28.127 28.738 -0.003 0.000 0.898 21 Q HN 0.707 nan 8.270 nan 0.000 0.424 22 A N 0.819 123.525 122.820 -0.190 0.000 1.898 22 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 22 A C 1.666 178.979 177.584 -0.452 0.000 1.181 22 A CA 1.677 53.501 52.037 -0.354 0.000 0.620 22 A CB -0.579 18.336 19.000 -0.141 0.000 0.819 22 A HN 0.290 nan 8.150 nan 0.000 0.442 23 D N -0.047 120.117 120.400 -0.394 0.000 2.092 23 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 23 D C 1.796 177.508 176.300 -0.981 0.000 0.994 23 D CA 1.107 54.703 54.000 -0.672 0.000 0.828 23 D CB -0.450 40.025 40.800 -0.541 0.000 0.963 23 D HN 0.250 nan 8.370 nan 0.000 0.450 24 L N 1.185 122.082 121.223 -0.545 0.000 2.083 24 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 24 L C 2.226 178.992 176.870 -0.173 0.000 1.083 24 L CA 1.557 56.225 54.840 -0.288 0.000 0.752 24 L CB -0.542 41.454 42.059 -0.105 0.000 0.899 24 L HN -0.036 nan 8.230 nan 0.000 0.433 25 K N -1.516 118.750 120.400 -0.223 0.000 2.026 25 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 25 K C 1.949 178.407 176.600 -0.238 0.000 1.048 25 K CA 1.811 58.027 56.287 -0.118 0.000 0.929 25 K CB -0.346 31.937 32.500 -0.362 0.000 0.713 25 K HN 0.294 nan 8.250 nan 0.000 0.439 26 T N 1.093 115.419 114.554 -0.380 0.000 2.720 26 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 26 T C 1.615 176.228 174.700 -0.145 0.000 1.037 26 T CA 1.303 63.254 62.100 -0.248 0.000 1.144 26 T CB -0.350 68.387 68.868 -0.218 0.000 0.864 26 T HN 0.173 nan 8.240 nan 0.000 0.444 27 F N 1.410 121.285 119.950 -0.125 0.000 2.069 27 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 27 F C 3.029 178.818 175.800 -0.018 0.000 1.113 27 F CA 0.581 58.527 58.000 -0.089 0.000 1.214 27 F CB -0.467 38.497 39.000 -0.061 0.000 0.978 27 F HN 0.094 nan 8.300 nan 0.000 0.474 28 S N 0.368 116.231 115.700 0.273 0.000 2.365 28 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 28 S C 2.191 177.104 174.600 0.521 0.000 1.039 28 S CA 1.273 59.692 58.200 0.364 0.000 1.033 28 S CB -0.677 62.799 63.200 0.460 0.000 0.887 28 S HN 0.413 nan 8.310 nan 0.000 0.447 29 A N 0.620 123.622 122.820 0.303 0.000 2.019 29 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 29 A C 1.645 179.133 177.584 -0.159 0.000 1.164 29 A CA 0.985 52.959 52.037 -0.104 0.000 0.644 29 A CB -0.404 18.334 19.000 -0.436 0.000 0.805 29 A HN 0.492 nan 8.150 nan 0.000 0.449 30 L N -0.839 120.299 121.223 -0.141 0.000 2.791 30 L HA 0.317 4.657 4.340 -0.000 0.000 0.239 30 L C 1.164 178.029 176.870 -0.008 0.000 1.203 30 L CA 0.254 54.976 54.840 -0.198 0.000 1.002 30 L CB -0.197 41.618 42.059 -0.408 0.000 1.295 30 L HN 0.490 nan 8.230 nan 0.000 0.504 31 G N 0.929 109.814 108.800 0.142 0.000 2.256 31 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.272 31 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.272 31 G C -0.003 174.942 174.900 0.074 0.000 1.076 31 G CA 0.190 45.367 45.100 0.130 0.000 0.882 31 G HN 0.564 nan 8.290 nan 0.000 0.497 32 A N -0.559 122.312 122.820 0.086 0.000 2.422 32 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 32 A C -0.537 177.098 177.584 0.085 0.000 1.041 32 A CA -0.719 51.339 52.037 0.036 0.000 0.708 32 A CB 1.218 20.162 19.000 -0.094 0.000 1.257 32 A HN 1.416 nan 8.150 nan 0.000 0.414 33 Y N 1.958 122.248 120.300 -0.017 0.000 2.526 33 Y HA 0.419 4.969 4.550 -0.000 0.000 0.330 33 Y C 0.803 176.702 175.900 -0.002 0.000 1.156 33 Y CA 0.973 59.077 58.100 0.008 0.000 1.419 33 Y CB 0.716 39.166 38.460 -0.017 0.000 1.250 33 Y HN 0.756 nan 8.280 nan 0.000 0.540 34 G N 4.738 113.270 108.800 -0.446 0.000 2.371 34 G HA2 0.516 4.476 3.960 -0.000 0.000 0.326 34 G HA3 0.516 4.476 3.960 -0.000 0.000 0.326 34 G C -1.541 173.247 174.900 -0.188 0.000 1.127 34 G CA -0.506 44.517 45.100 -0.129 0.000 0.885 34 G HN 0.829 nan 8.290 nan 0.000 0.477 35 C N 0.625 119.936 119.300 0.017 0.000 2.707 35 C HA 0.921 5.381 4.460 -0.000 0.000 0.313 35 C C 0.077 175.094 174.990 0.045 0.000 1.209 35 C CA -0.632 58.396 59.018 0.017 0.000 1.635 35 C CB 1.454 29.190 27.740 -0.006 0.000 2.206 35 C HN 1.008 nan 8.230 nan 0.000 0.485 36 S N 0.720 116.424 115.700 0.007 0.000 2.543 36 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 36 S C -1.592 173.001 174.600 -0.013 0.000 1.148 36 S CA -0.568 57.642 58.200 0.017 0.000 0.914 36 S CB 1.096 64.310 63.200 0.023 0.000 1.096 36 S HN 0.536 nan 8.310 nan 0.000 0.471 37 V N 3.702 123.610 119.914 -0.010 0.000 2.409 37 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 37 V C -0.322 175.782 176.094 0.016 0.000 1.020 37 V CA -0.706 61.581 62.300 -0.022 0.000 0.848 37 V CB 1.315 33.117 31.823 -0.036 0.000 0.990 37 V HN 0.918 nan 8.190 nan 0.000 0.430 38 I N 4.698 125.289 120.570 0.035 0.000 2.371 38 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 38 I C 1.530 177.701 176.117 0.090 0.000 1.028 38 I CA 0.079 61.422 61.300 0.072 0.000 1.345 38 I CB 1.661 39.724 38.000 0.104 0.000 1.407 38 I HN 0.810 nan 8.210 nan 0.000 0.501 39 T N 1.963 116.566 114.554 0.081 0.000 3.037 39 T HA 0.476 4.826 4.350 -0.000 0.000 0.252 39 T C 0.444 175.205 174.700 0.102 0.000 1.073 39 T CA 0.114 62.266 62.100 0.086 0.000 1.091 39 T CB 0.455 69.362 68.868 0.066 0.000 0.935 39 T HN 0.676 nan 8.240 nan 0.000 0.488 40 A N 0.496 123.377 122.820 0.103 0.000 2.594 40 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 40 A C -1.544 176.108 177.584 0.114 0.000 1.061 40 A CA -0.946 51.160 52.037 0.115 0.000 0.689 40 A CB 0.862 19.916 19.000 0.091 0.000 1.280 40 A HN 0.333 nan 8.150 nan 0.000 0.406 41 L N 1.541 122.851 121.223 0.145 0.000 2.334 41 L HA 0.838 5.178 4.340 -0.000 0.000 0.275 41 L C -0.357 176.580 176.870 0.112 0.000 1.036 41 L CA -1.068 53.835 54.840 0.105 0.000 0.807 41 L CB 1.764 43.860 42.059 0.062 0.000 1.231 41 L HN 0.797 nan 8.230 nan 0.000 0.438 42 V N 1.193 121.151 119.914 0.074 0.000 2.777 42 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 42 V C -0.463 175.662 176.094 0.052 0.000 1.112 42 V CA -0.491 61.854 62.300 0.075 0.000 0.917 42 V CB 1.903 33.770 31.823 0.073 0.000 1.018 42 V HN 0.820 nan 8.190 nan 0.000 0.426 43 A N 4.895 127.744 122.820 0.048 0.000 2.671 43 A HA 0.573 4.893 4.320 -0.000 0.000 0.306 43 A C 0.183 177.788 177.584 0.035 0.000 1.473 43 A CA -0.057 51.999 52.037 0.031 0.000 1.155 43 A CB -0.365 18.651 19.000 0.027 0.000 1.123 43 A HN 0.978 nan 8.150 nan 0.000 0.545 44 E N 1.400 121.624 120.200 0.040 0.000 2.284 44 E HA 0.494 4.844 4.350 -0.000 0.000 0.255 44 E C -0.566 176.045 176.600 0.018 0.000 1.052 44 E CA -0.789 55.636 56.400 0.041 0.000 0.904 44 E CB 1.027 30.773 29.700 0.077 0.000 1.217 44 E HN 0.721 nan 8.360 nan 0.000 0.438 45 N N -0.902 117.788 118.700 -0.017 0.000 3.185 45 N HA 0.011 4.750 4.740 -0.000 0.000 0.238 45 N C -0.412 174.991 175.510 -0.179 0.000 1.451 45 N CA -0.288 52.727 53.050 -0.059 0.000 0.888 45 N CB 1.610 40.074 38.487 -0.038 0.000 1.413 45 N HN 0.356 nan 8.380 nan 0.000 0.511 46 T N 0.169 114.616 114.554 -0.178 0.000 3.098 46 T HA 0.073 4.423 4.350 -0.000 0.000 0.266 46 T C 0.942 175.530 174.700 -0.186 0.000 1.145 46 T CA 0.762 62.705 62.100 -0.262 0.000 1.092 46 T CB -0.421 68.367 68.868 -0.133 0.000 0.908 46 T HN 0.525 nan 8.240 nan 0.000 0.526 47 C N 1.326 120.553 119.300 -0.121 0.000 2.881 47 C HA 0.670 5.130 4.460 -0.000 0.000 0.290 47 C C 1.292 176.247 174.990 -0.058 0.000 1.362 47 C CA -0.389 58.585 59.018 -0.074 0.000 1.757 47 C CB -1.189 26.524 27.740 -0.044 0.000 2.265 47 C HN 0.777 nan 8.230 nan 0.000 0.600 48 G N 0.374 109.128 108.800 -0.077 0.000 2.434 48 G HA2 0.061 4.021 3.960 -0.000 0.000 0.671 48 G HA3 0.061 4.021 3.960 -0.000 0.000 0.671 48 G C -1.061 173.832 174.900 -0.012 0.000 1.280 48 G CA -0.561 44.520 45.100 -0.033 0.000 0.975 48 G HN 0.107 nan 8.290 nan 0.000 0.510 49 V N 1.160 121.081 119.914 0.012 0.000 2.461 49 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 49 V C 1.206 177.312 176.094 0.021 0.000 1.047 49 V CA 0.449 62.764 62.300 0.025 0.000 0.955 49 V CB 1.320 33.165 31.823 0.037 0.000 0.988 49 V HN 0.787 nan 8.190 nan 0.000 0.471 50 Q N 2.607 122.421 119.800 0.022 0.000 2.165 50 Q HA 0.155 4.495 4.340 -0.000 0.000 0.197 50 Q C 0.706 176.725 176.000 0.031 0.000 0.952 50 Q CA 0.865 56.681 55.803 0.022 0.000 0.848 50 Q CB 0.391 29.140 28.738 0.018 0.000 0.931 50 Q HN 0.969 nan 8.270 nan 0.000 0.470 51 S N -2.258 113.467 115.700 0.042 0.000 2.595 51 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 51 S C -1.310 173.334 174.600 0.074 0.000 1.145 51 S CA -1.084 57.149 58.200 0.055 0.000 0.825 51 S CB 1.059 64.297 63.200 0.063 0.000 1.107 51 S HN -0.128 nan 8.310 nan 0.000 0.461 52 V N 1.858 121.822 119.914 0.083 0.000 2.604 52 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 52 V C -1.554 174.629 176.094 0.149 0.000 1.043 52 V CA -0.613 61.748 62.300 0.103 0.000 0.888 52 V CB 1.685 33.550 31.823 0.068 0.000 0.995 52 V HN 0.920 nan 8.190 nan 0.000 0.429 53 Y N 4.609 124.921 120.300 0.021 0.000 2.326 53 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 53 Y C 0.326 176.240 175.900 0.024 0.000 0.962 53 Y CA -0.595 57.516 58.100 0.018 0.000 1.167 53 Y CB 1.068 39.537 38.460 0.015 0.000 1.148 53 Y HN 0.684 nan 8.280 nan 0.000 0.463 54 R N 5.688 126.124 120.500 -0.106 0.000 2.539 54 R HA 0.403 4.743 4.340 -0.000 0.000 0.275 54 R C -1.276 175.030 176.300 0.009 0.000 1.077 54 R CA -0.219 55.857 56.100 -0.040 0.000 1.097 54 R CB 0.463 30.711 30.300 -0.088 0.000 1.018 54 R HN 0.641 nan 8.270 nan 0.000 0.483 55 I N 2.580 123.202 120.570 0.087 0.000 2.646 55 I HA 0.237 4.407 4.170 -0.000 0.000 0.299 55 I C -0.052 176.131 176.117 0.109 0.000 1.036 55 I CA -0.894 60.488 61.300 0.137 0.000 1.074 55 I CB 1.797 39.925 38.000 0.214 0.000 1.258 55 I HN 0.665 nan 8.210 nan 0.000 0.430 56 E N 6.089 126.361 120.200 0.119 0.000 2.366 56 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 56 E C -1.620 175.063 176.600 0.139 0.000 1.015 56 E CA -1.414 55.050 56.400 0.108 0.000 0.906 56 E CB 0.769 30.531 29.700 0.104 0.000 0.979 56 E HN 0.266 nan 8.360 nan 0.000 0.443 57 P HA -0.186 nan 4.420 nan 0.000 0.217 57 P C 0.589 177.941 177.300 0.087 0.000 1.151 57 P CA 1.225 64.373 63.100 0.080 0.000 0.849 57 P CB 0.355 32.087 31.700 0.054 0.000 0.787 58 D N -2.184 118.276 120.400 0.100 0.000 2.149 58 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 58 D C 1.514 177.893 176.300 0.131 0.000 0.990 58 D CA 0.923 54.983 54.000 0.101 0.000 0.839 58 D CB -0.800 40.062 40.800 0.102 0.000 0.948 58 D HN 0.108 nan 8.370 nan 0.000 0.460 59 F N 0.555 120.529 119.950 0.039 0.000 2.206 59 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 59 F C 2.020 177.848 175.800 0.047 0.000 1.090 59 F CA 0.619 58.645 58.000 0.043 0.000 1.323 59 F CB -0.238 38.789 39.000 0.046 0.000 1.028 59 F HN -0.191 nan 8.300 nan 0.000 0.492 60 V N 0.531 120.454 119.914 0.014 0.000 2.255 60 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 60 V C 2.780 178.822 176.094 -0.087 0.000 1.051 60 V CA 1.905 64.177 62.300 -0.047 0.000 1.018 60 V CB -1.711 30.137 31.823 0.041 0.000 0.641 60 V HN 0.421 nan 8.190 nan 0.000 0.445 61 A N 0.122 122.926 122.820 -0.026 0.000 1.883 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 61 A C 2.446 180.000 177.584 -0.050 0.000 1.186 61 A CA 2.459 54.492 52.037 -0.006 0.000 0.624 61 A CB -0.946 18.067 19.000 0.022 0.000 0.822 61 A HN 0.620 nan 8.150 nan 0.000 0.444 62 A N -0.951 121.799 122.820 -0.117 0.000 1.908 62 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 62 A C 2.138 179.574 177.584 -0.246 0.000 1.181 62 A CA 1.801 53.743 52.037 -0.158 0.000 0.627 62 A CB -0.586 18.310 19.000 -0.174 0.000 0.818 62 A HN 0.679 nan 8.150 nan 0.000 0.445 63 Q N -0.854 118.700 119.800 -0.410 0.000 2.050 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 63 Q C 2.013 177.916 176.000 -0.161 0.000 0.980 63 Q CA 1.157 56.756 55.803 -0.340 0.000 0.840 63 Q CB -0.264 28.250 28.738 -0.374 0.000 0.898 63 Q HN 0.489 nan 8.270 nan 0.000 0.424 64 L N 1.336 122.513 121.223 -0.077 0.000 2.012 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 64 L C 1.864 178.783 176.870 0.083 0.000 1.073 64 L CA 1.824 56.693 54.840 0.048 0.000 0.748 64 L CB -1.308 40.863 42.059 0.186 0.000 0.891 64 L HN 0.287 nan 8.230 nan 0.000 0.431 65 D N -0.735 119.708 120.400 0.072 0.000 2.144 65 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 65 D C 2.271 178.581 176.300 0.017 0.000 0.978 65 D CA 1.154 55.209 54.000 0.092 0.000 0.833 65 D CB 0.157 41.008 40.800 0.085 0.000 0.961 65 D HN 0.206 nan 8.370 nan 0.000 0.470 66 S N 0.077 115.753 115.700 -0.039 0.000 2.383 66 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 66 S C 2.252 176.805 174.600 -0.079 0.000 1.030 66 S CA 0.568 58.738 58.200 -0.050 0.000 1.002 66 S CB -0.003 63.156 63.200 -0.069 0.000 0.829 66 S HN 0.101 nan 8.310 nan 0.000 0.467 67 V N 0.350 120.176 119.914 -0.146 0.000 2.300 67 V HA -0.005 4.115 4.120 -0.000 0.000 0.241 67 V C 1.768 177.688 176.094 -0.290 0.000 1.034 67 V CA 1.344 63.492 62.300 -0.254 0.000 1.021 67 V CB -0.761 30.809 31.823 -0.421 0.000 0.662 67 V HN 0.385 nan 8.190 nan 0.000 0.458 68 F N 1.580 121.405 119.950 -0.208 0.000 2.408 68 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 68 F C 2.483 178.091 175.800 -0.319 0.000 1.090 68 F CA 1.299 59.056 58.000 -0.405 0.000 1.427 68 F CB -0.680 37.766 39.000 -0.922 0.000 1.070 68 F HN 0.291 nan 8.300 nan 0.000 0.549 69 S N -2.203 113.496 115.700 -0.002 0.000 2.575 69 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 69 S C 1.140 175.753 174.600 0.022 0.000 0.966 69 S CA 0.750 58.980 58.200 0.050 0.000 0.911 69 S CB -0.000 63.241 63.200 0.069 0.000 0.780 69 S HN 0.389 nan 8.310 nan 0.000 0.514 70 D N -0.163 120.229 120.400 -0.014 0.000 2.212 70 D HA 0.182 4.822 4.640 -0.000 0.000 0.311 70 D C -0.466 175.810 176.300 -0.039 0.000 1.091 70 D CA 0.260 54.247 54.000 -0.022 0.000 0.910 70 D CB 0.945 41.728 40.800 -0.028 0.000 1.707 70 D HN 0.202 nan 8.370 nan 0.000 0.522 71 V N 2.272 122.147 119.914 -0.066 0.000 2.459 71 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 71 V C 0.071 176.134 176.094 -0.051 0.000 1.029 71 V CA -0.953 61.302 62.300 -0.076 0.000 0.874 71 V CB 1.627 33.393 31.823 -0.096 0.000 0.985 71 V HN 0.068 nan 8.190 nan 0.000 0.438 72 R N 4.668 125.149 120.500 -0.032 0.000 2.370 72 R HA 0.282 4.622 4.340 -0.000 0.000 0.309 72 R C -0.967 175.335 176.300 0.002 0.000 1.059 72 R CA -0.397 55.707 56.100 0.008 0.000 0.981 72 R CB 0.291 30.590 30.300 -0.002 0.000 0.972 72 R HN 0.527 nan 8.270 nan 0.000 0.437 73 I N 5.320 125.925 120.570 0.058 0.000 2.321 73 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 73 I C 0.554 176.710 176.117 0.064 0.000 0.998 73 I CA -0.257 61.073 61.300 0.050 0.000 1.227 73 I CB 1.472 39.546 38.000 0.123 0.000 1.368 73 I HN 0.690 nan 8.210 nan 0.000 0.466 74 D N 3.744 124.146 120.400 0.004 0.000 2.301 74 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 74 D C 0.376 176.671 176.300 -0.009 0.000 0.979 74 D CA 0.984 54.981 54.000 -0.006 0.000 0.874 74 D CB 0.881 41.658 40.800 -0.038 0.000 0.968 74 D HN 0.546 nan 8.370 nan 0.000 0.510 75 T N -1.190 113.341 114.554 -0.038 0.000 2.900 75 T HA 0.574 4.923 4.350 -0.000 0.000 0.303 75 T C -0.524 174.166 174.700 -0.017 0.000 1.142 75 T CA -0.737 61.349 62.100 -0.024 0.000 1.007 75 T CB 2.552 71.371 68.868 -0.081 0.000 1.156 75 T HN -0.303 nan 8.240 nan 0.000 0.490 76 T N 2.086 116.681 114.554 0.069 0.000 2.916 76 T HA 0.636 4.986 4.350 -0.000 0.000 0.298 76 T C -1.222 173.571 174.700 0.155 0.000 1.031 76 T CA -0.891 61.276 62.100 0.111 0.000 0.993 76 T CB 1.914 70.880 68.868 0.164 0.000 1.045 76 T HN 0.663 nan 8.240 nan 0.000 0.454 77 K N 3.582 124.102 120.400 0.200 0.000 2.345 77 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 77 K C -1.434 175.250 176.600 0.140 0.000 0.934 77 K CA -0.695 55.708 56.287 0.193 0.000 0.801 77 K CB 1.158 33.825 32.500 0.278 0.000 1.137 77 K HN 0.640 nan 8.250 nan 0.000 0.424 78 I N 3.335 123.963 120.570 0.096 0.000 2.406 78 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 78 I C 0.730 176.875 176.117 0.047 0.000 0.999 78 I CA -0.691 60.652 61.300 0.073 0.000 1.124 78 I CB 2.087 40.127 38.000 0.065 0.000 1.289 78 I HN 0.829 nan 8.210 nan 0.000 0.441 79 G N 5.257 114.081 108.800 0.040 0.000 3.410 79 G HA2 0.337 4.297 3.960 -0.000 0.000 0.189 79 G HA3 0.337 4.297 3.960 -0.000 0.000 0.189 79 G C -0.103 174.812 174.900 0.026 0.000 1.404 79 G CA -0.674 44.441 45.100 0.024 0.000 0.898 79 G HN 0.500 nan 8.290 nan 0.000 0.650 80 M N 1.190 120.805 119.600 0.026 0.000 2.290 80 M HA 0.156 4.636 4.480 -0.000 0.000 0.356 80 M C 0.118 176.439 176.300 0.036 0.000 1.448 80 M CA 0.353 55.672 55.300 0.031 0.000 0.993 80 M CB 0.299 32.920 32.600 0.035 0.000 1.934 80 M HN 0.346 nan 8.290 nan 0.000 0.461 81 L N 4.879 126.122 121.223 0.033 0.000 2.609 81 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 81 L C 1.623 178.514 176.870 0.035 0.000 1.087 81 L CA 0.601 55.462 54.840 0.035 0.000 0.874 81 L CB -0.212 41.864 42.059 0.030 0.000 1.114 81 L HN 1.092 nan 8.230 nan 0.000 0.488 82 A N 0.969 123.808 122.820 0.033 0.000 1.283 82 A HA -0.334 3.986 4.320 -0.000 0.000 0.229 82 A C 0.655 178.253 177.584 0.024 0.000 0.488 82 A CA 2.162 54.217 52.037 0.031 0.000 1.094 82 A CB -1.192 17.831 19.000 0.039 0.000 1.470 82 A HN 0.561 nan 8.150 nan 0.000 0.723 83 E N -2.515 117.700 120.200 0.025 0.000 2.433 83 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 83 E C 0.511 177.122 176.600 0.019 0.000 0.950 83 E CA -0.029 56.383 56.400 0.019 0.000 0.796 83 E CB 0.687 30.398 29.700 0.017 0.000 1.330 83 E HN 0.225 nan 8.360 nan 0.000 0.455 84 T N 0.524 115.086 114.554 0.014 0.000 2.653 84 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 84 T C 0.963 175.672 174.700 0.015 0.000 1.035 84 T CA 2.087 64.194 62.100 0.012 0.000 1.154 84 T CB -0.458 68.415 68.868 0.009 0.000 0.862 84 T HN 0.460 nan 8.240 nan 0.000 0.441 85 D N 0.732 121.143 120.400 0.018 0.000 2.144 85 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 85 D C 2.103 178.420 176.300 0.027 0.000 0.984 85 D CA 0.820 54.832 54.000 0.021 0.000 0.834 85 D CB -0.119 40.696 40.800 0.023 0.000 0.955 85 D HN 0.304 nan 8.370 nan 0.000 0.465 86 I N 1.149 121.738 120.570 0.031 0.000 2.163 86 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 86 I C 2.736 178.873 176.117 0.033 0.000 1.081 86 I CA 0.605 61.927 61.300 0.038 0.000 1.353 86 I CB -1.295 36.730 38.000 0.043 0.000 1.054 86 I HN -0.108 nan 8.210 nan 0.000 0.407 87 V N 1.168 121.098 119.914 0.027 0.000 2.282 87 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 87 V C 2.666 178.771 176.094 0.019 0.000 1.057 87 V CA 2.272 64.586 62.300 0.022 0.000 1.032 87 V CB -0.774 31.058 31.823 0.016 0.000 0.645 87 V HN 0.366 nan 8.190 nan 0.000 0.447 88 E N 0.695 120.905 120.200 0.015 0.000 2.051 88 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 88 E C 2.145 178.752 176.600 0.012 0.000 0.991 88 E CA 1.762 58.168 56.400 0.010 0.000 0.799 88 E CB -0.605 29.100 29.700 0.008 0.000 0.748 88 E HN 0.499 nan 8.360 nan 0.000 0.449 89 A N 0.104 122.936 122.820 0.020 0.000 1.908 89 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 89 A C 2.527 180.131 177.584 0.033 0.000 1.181 89 A CA 1.762 53.815 52.037 0.025 0.000 0.627 89 A CB -0.827 18.193 19.000 0.034 0.000 0.818 89 A HN 0.207 nan 8.150 nan 0.000 0.445 90 V N -0.205 119.732 119.914 0.039 0.000 2.261 90 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 90 V C 3.088 179.201 176.094 0.031 0.000 1.047 90 V CA 1.972 64.304 62.300 0.054 0.000 1.015 90 V CB -1.331 30.526 31.823 0.058 0.000 0.642 90 V HN 0.621 nan 8.190 nan 0.000 0.446 91 A N -0.529 122.300 122.820 0.015 0.000 1.917 91 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 91 A C 2.312 179.879 177.584 -0.028 0.000 1.182 91 A CA 2.057 54.091 52.037 -0.004 0.000 0.633 91 A CB -0.575 18.422 19.000 -0.004 0.000 0.819 91 A HN 0.528 nan 8.150 nan 0.000 0.448 92 E N -0.019 120.166 120.200 -0.025 0.000 2.038 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 92 E C 2.218 178.770 176.600 -0.081 0.000 1.000 92 E CA 1.186 57.557 56.400 -0.049 0.000 0.803 92 E CB -0.244 29.437 29.700 -0.031 0.000 0.750 92 E HN 0.427 nan 8.360 nan 0.000 0.448 93 R N 0.114 120.589 120.500 -0.042 0.000 2.092 93 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 93 R C 2.452 178.654 176.300 -0.162 0.000 1.119 93 R CA 0.423 56.499 56.100 -0.040 0.000 0.970 93 R CB -0.946 29.409 30.300 0.092 0.000 0.864 93 R HN 0.200 nan 8.270 nan 0.000 0.440 94 L N 1.411 122.555 121.223 -0.132 0.000 2.042 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 94 L C 2.588 179.348 176.870 -0.184 0.000 1.076 94 L CA 1.679 56.422 54.840 -0.162 0.000 0.749 94 L CB -0.833 41.195 42.059 -0.051 0.000 0.893 94 L HN 0.247 nan 8.230 nan 0.000 0.432 95 Q N -0.827 118.872 119.800 -0.168 0.000 2.083 95 Q HA -0.219 4.121 4.340 -0.000 0.000 0.198 95 Q C 2.446 178.227 176.000 -0.365 0.000 0.969 95 Q CA 1.338 57.023 55.803 -0.195 0.000 0.838 95 Q CB -0.018 28.641 28.738 -0.132 0.000 0.900 95 Q HN 0.371 nan 8.270 nan 0.000 0.436 96 R N -0.646 119.620 120.500 -0.390 0.000 2.081 96 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 96 R C 1.102 176.934 176.300 -0.779 0.000 1.131 96 R CA 1.475 57.239 56.100 -0.559 0.000 0.960 96 R CB -0.077 29.892 30.300 -0.552 0.000 0.856 96 R HN 0.424 nan 8.270 nan 0.000 0.436 97 H N -0.169 118.615 119.070 -0.475 0.000 2.538 97 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 97 H C -0.474 174.698 175.328 -0.261 0.000 1.035 97 H CA 0.277 56.087 56.048 -0.397 0.000 1.169 97 H CB -0.191 29.228 29.762 -0.572 0.000 1.417 97 H HN 0.435 nan 8.280 nan 0.000 0.567 98 H N -0.986 118.036 119.070 -0.080 0.000 2.527 98 H HA -0.133 4.423 4.556 -0.000 0.000 0.321 98 H C -0.185 175.125 175.328 -0.030 0.000 1.092 98 H CA 0.090 56.111 56.048 -0.045 0.000 1.118 98 H CB -2.087 27.660 29.762 -0.024 0.000 1.536 98 H HN 0.049 nan 8.280 nan 0.000 0.407 99 V N 2.010 121.918 119.914 -0.009 0.000 2.508 99 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 99 V C 1.058 177.192 176.094 0.066 0.000 1.041 99 V CA -0.136 62.173 62.300 0.016 0.000 1.016 99 V CB 0.849 32.640 31.823 -0.053 0.000 0.984 99 V HN 0.499 nan 8.190 nan 0.000 0.478 100 R N 3.830 124.383 120.500 0.089 0.000 2.923 100 R HA 0.488 4.828 4.340 -0.000 0.000 0.252 100 R C -0.182 176.185 176.300 0.112 0.000 1.130 100 R CA -0.853 55.304 56.100 0.095 0.000 1.043 100 R CB 0.401 30.748 30.300 0.079 0.000 1.205 100 R HN 0.646 nan 8.270 nan 0.000 0.495 101 N N -1.012 117.775 118.700 0.144 0.000 2.758 101 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 101 N C -0.964 174.676 175.510 0.217 0.000 1.076 101 N CA 0.751 53.919 53.050 0.197 0.000 0.696 101 N CB -1.403 37.143 38.487 0.098 0.000 0.979 101 N HN 0.436 nan 8.380 nan 0.000 0.550 102 V N 1.101 121.129 119.914 0.191 0.000 2.408 102 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 102 V C 0.806 176.982 176.094 0.136 0.000 1.047 102 V CA -0.450 61.940 62.300 0.150 0.000 0.937 102 V CB 1.683 33.571 31.823 0.109 0.000 0.999 102 V HN 0.019 nan 8.190 nan 0.000 0.472 103 V N 7.003 126.995 119.914 0.130 0.000 2.370 103 V HA 0.390 4.510 4.120 -0.000 0.000 0.279 103 V C -0.236 175.884 176.094 0.042 0.000 1.029 103 V CA -0.526 61.813 62.300 0.064 0.000 0.870 103 V CB 1.542 33.430 31.823 0.107 0.000 0.984 103 V HN 0.654 nan 8.190 nan 0.000 0.451 104 L N 5.164 126.385 121.223 -0.004 0.000 2.294 104 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 104 L C -0.315 176.546 176.870 -0.014 0.000 1.015 104 L CA 0.037 54.879 54.840 0.002 0.000 0.831 104 L CB 1.225 43.282 42.059 -0.002 0.000 1.217 104 L HN 0.659 nan 8.230 nan 0.000 0.420 105 D N 2.139 122.539 120.400 -0.000 0.000 2.329 105 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 105 D C -0.401 175.895 176.300 -0.007 0.000 1.111 105 D CA -0.002 53.993 54.000 -0.008 0.000 0.941 105 D CB 1.452 42.252 40.800 0.000 0.000 1.169 105 D HN 0.603 nan 8.370 nan 0.000 0.441 106 T N -0.148 114.400 114.554 -0.011 0.000 3.145 106 T HA 0.353 4.703 4.350 -0.000 0.000 0.362 106 T C 0.005 174.704 174.700 -0.002 0.000 1.340 106 T CA -0.850 61.244 62.100 -0.009 0.000 1.069 106 T CB 0.005 68.861 68.868 -0.019 0.000 1.129 106 T HN 0.079 nan 8.240 nan 0.000 0.585 107 V N 5.815 125.732 119.914 0.005 0.000 2.153 107 V HA 0.240 4.360 4.120 -0.000 0.000 0.250 107 V C 0.904 177.005 176.094 0.012 0.000 1.334 107 V CA -0.197 62.109 62.300 0.010 0.000 1.249 107 V CB -0.912 30.919 31.823 0.014 0.000 1.371 107 V HN 0.993 nan 8.190 nan 0.000 0.498 108 M N 2.873 122.479 119.600 0.009 0.000 3.101 108 M HA 0.622 5.102 4.480 -0.000 0.000 0.307 108 M C -0.958 175.350 176.300 0.013 0.000 1.315 108 M CA 0.032 55.338 55.300 0.010 0.000 0.734 108 M CB 0.972 33.573 32.600 0.003 0.000 1.392 108 M HN 0.412 nan 8.290 nan 0.000 0.496 109 L N 0.298 121.532 121.223 0.018 0.000 2.752 109 L HA 1.013 5.353 4.340 -0.000 0.000 0.243 109 L C -1.925 174.962 176.870 0.027 0.000 0.835 109 L CA 0.263 55.116 54.840 0.022 0.000 1.267 109 L CB 1.056 43.129 42.059 0.023 0.000 1.611 109 L HN 0.451 nan 8.230 nan 0.000 0.401 110 A N -1.413 121.426 122.820 0.031 0.000 2.590 110 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 110 A C -0.058 177.553 177.584 0.045 0.000 1.050 110 A CA 0.259 52.319 52.037 0.038 0.000 0.697 110 A CB 0.531 19.552 19.000 0.035 0.000 1.277 110 A HN 0.917 nan 8.150 nan 0.000 0.411 111 K N 0.674 121.111 120.400 0.061 0.000 2.001 111 K HA 0.001 4.321 4.320 -0.000 0.000 0.214 111 K C 2.301 178.933 176.600 0.052 0.000 1.050 111 K CA 3.145 59.478 56.287 0.077 0.000 0.934 111 K CB -1.520 31.057 32.500 0.128 0.000 0.718 111 K HN 2.217 nan 8.250 nan 0.000 0.443 112 S N -0.027 115.698 115.700 0.042 0.000 2.500 112 S HA 0.397 4.867 4.470 -0.000 0.000 0.239 112 S C 1.384 175.998 174.600 0.024 0.000 0.989 112 S CA 1.253 59.468 58.200 0.026 0.000 0.951 112 S CB -0.790 62.422 63.200 0.020 0.000 0.759 112 S HN 1.982 nan 8.310 nan 0.000 0.523 113 G N -1.306 107.512 108.800 0.029 0.000 3.409 113 G HA2 0.551 4.511 3.960 -0.000 0.000 0.686 113 G HA3 0.551 4.511 3.960 -0.000 0.000 0.686 113 G C -0.697 174.217 174.900 0.023 0.000 1.017 113 G CA 0.113 45.229 45.100 0.026 0.000 0.854 113 G HN 1.662 nan 8.290 nan 0.000 0.508 114 D N 2.825 123.239 120.400 0.024 0.000 2.194 114 D HA 0.526 5.166 4.640 -0.000 0.000 0.136 114 D C -3.046 173.267 176.300 0.021 0.000 0.961 114 D CA -0.248 53.765 54.000 0.021 0.000 1.080 114 D CB 0.502 41.315 40.800 0.021 0.000 3.935 114 D HN 0.566 nan 8.370 nan 0.000 0.561 115 P HA 0.237 nan 4.420 nan 0.000 0.258 115 P C 0.792 178.102 177.300 0.016 0.000 1.563 115 P CA -0.111 63.000 63.100 0.017 0.000 1.241 115 P CB 0.020 31.729 31.700 0.016 0.000 1.811 116 L N 2.599 123.832 121.223 0.018 0.000 3.062 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.264 116 L C 0.177 177.056 176.870 0.015 0.000 1.242 116 L CA 0.053 54.904 54.840 0.018 0.000 1.072 116 L CB -0.733 41.339 42.059 0.022 0.000 1.420 116 L HN 0.247 nan 8.230 nan 0.000 0.412 117 L N -2.171 119.059 121.223 0.012 0.000 2.287 117 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 117 L C 0.512 177.386 176.870 0.007 0.000 1.055 117 L CA -0.195 54.650 54.840 0.009 0.000 0.863 117 L CB 0.624 42.686 42.059 0.006 0.000 1.245 117 L HN -0.121 nan 8.230 nan 0.000 0.432 118 S N 5.070 120.774 115.700 0.008 0.000 2.481 118 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 118 S C -0.734 173.868 174.600 0.004 0.000 1.243 118 S CA -0.834 57.370 58.200 0.006 0.000 1.078 118 S CB 0.516 63.720 63.200 0.007 0.000 0.916 118 S HN 0.647 nan 8.310 nan 0.000 0.495 119 P HA -0.130 nan 4.420 nan 0.000 0.218 119 P C 1.337 178.637 177.300 0.000 0.000 1.146 119 P CA 1.060 64.161 63.100 0.001 0.000 0.813 119 P CB 0.099 31.799 31.700 0.001 0.000 0.778 120 S N -0.943 114.757 115.700 0.001 0.000 2.414 120 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 120 S C 2.057 176.658 174.600 0.002 0.000 1.022 120 S CA 0.822 59.022 58.200 0.001 0.000 0.958 120 S CB -0.722 62.479 63.200 0.002 0.000 0.797 120 S HN 0.134 nan 8.310 nan 0.000 0.493 121 A N 1.778 124.600 122.820 0.003 0.000 1.873 121 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 121 A C 2.029 179.614 177.584 0.002 0.000 1.186 121 A CA 1.290 53.330 52.037 0.005 0.000 0.616 121 A CB -0.784 18.221 19.000 0.008 0.000 0.823 121 A HN 0.587 nan 8.150 nan 0.000 0.442 122 I N -0.529 120.041 120.570 0.000 0.000 2.208 122 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 122 I C 2.591 178.705 176.117 -0.006 0.000 1.097 122 I CA 1.904 63.202 61.300 -0.004 0.000 1.363 122 I CB -0.401 37.596 38.000 -0.006 0.000 1.051 122 I HN 0.537 nan 8.210 nan 0.000 0.413 123 E N 0.610 120.807 120.200 -0.005 0.000 2.072 123 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 123 E C 2.070 178.666 176.600 -0.006 0.000 0.985 123 E CA 1.763 58.159 56.400 -0.007 0.000 0.801 123 E CB 0.108 29.804 29.700 -0.005 0.000 0.750 123 E HN 0.400 nan 8.360 nan 0.000 0.452 124 T N 1.652 116.205 114.554 -0.003 0.000 2.821 124 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 124 T C 1.846 176.545 174.700 -0.002 0.000 1.046 124 T CA 0.878 62.977 62.100 -0.002 0.000 1.139 124 T CB -0.179 68.690 68.868 0.001 0.000 0.871 124 T HN 0.187 nan 8.240 nan 0.000 0.454 125 L N 1.614 122.836 121.223 -0.002 0.000 2.017 125 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 125 L C 2.781 179.646 176.870 -0.008 0.000 1.073 125 L CA 1.579 56.417 54.840 -0.003 0.000 0.745 125 L CB -0.223 41.835 42.059 -0.003 0.000 0.894 125 L HN 0.270 nan 8.230 nan 0.000 0.432 126 R N -1.344 119.149 120.500 -0.012 0.000 2.148 126 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 126 R C 1.699 177.991 176.300 -0.014 0.000 1.103 126 R CA 1.441 57.531 56.100 -0.016 0.000 0.983 126 R CB -0.742 29.546 30.300 -0.020 0.000 0.874 126 R HN 0.262 nan 8.270 nan 0.000 0.451 127 V N 0.698 120.605 119.914 -0.011 0.000 2.685 127 V HA 0.060 4.180 4.120 -0.000 0.000 0.244 127 V C 2.231 178.320 176.094 -0.008 0.000 1.054 127 V CA 1.104 63.398 62.300 -0.010 0.000 1.076 127 V CB -0.286 31.532 31.823 -0.008 0.000 0.725 127 V HN 0.278 nan 8.190 nan 0.000 0.467 128 R N -0.945 119.551 120.500 -0.007 0.000 2.195 128 R HA 0.240 4.580 4.340 -0.000 0.000 0.197 128 R C 1.880 178.176 176.300 -0.005 0.000 0.990 128 R CA 0.440 56.536 56.100 -0.007 0.000 1.048 128 R CB 0.003 30.300 30.300 -0.006 0.000 0.997 128 R HN 0.333 nan 8.270 nan 0.000 0.502 129 L N 0.350 121.572 121.223 -0.003 0.000 2.269 129 L HA 0.091 4.431 4.340 -0.000 0.000 0.200 129 L C 1.841 178.711 176.870 0.000 0.000 1.069 129 L CA 1.017 55.857 54.840 0.001 0.000 0.804 129 L CB -0.449 41.614 42.059 0.006 0.000 0.987 129 L HN -0.066 nan 8.230 nan 0.000 0.468 130 L N 0.724 121.943 121.223 -0.006 0.000 2.064 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 130 L C -0.677 176.191 176.870 -0.005 0.000 1.077 130 L CA 2.248 57.082 54.840 -0.010 0.000 0.766 130 L CB -2.061 39.987 42.059 -0.019 0.000 0.890 130 L HN 0.214 nan 8.230 nan 0.000 0.435 131 P HA -0.099 nan 4.420 nan 0.000 0.239 131 P C 0.734 178.042 177.300 0.012 0.000 1.184 131 P CA 0.990 64.092 63.100 0.004 0.000 0.760 131 P CB 0.024 31.725 31.700 0.000 0.000 0.884 132 Q N -1.362 118.446 119.800 0.013 0.000 2.127 132 Q HA 0.151 4.491 4.340 -0.000 0.000 0.222 132 Q C 0.238 176.260 176.000 0.037 0.000 0.794 132 Q CA -0.050 55.766 55.803 0.023 0.000 1.010 132 Q CB 1.124 29.869 28.738 0.011 0.000 1.170 132 Q HN 0.132 nan 8.270 nan 0.000 0.479 133 V N -1.911 118.021 119.914 0.030 0.000 2.539 133 V HA 0.391 4.511 4.120 -0.000 0.000 0.292 133 V C 0.767 176.890 176.094 0.049 0.000 1.045 133 V CA -0.187 62.134 62.300 0.035 0.000 0.945 133 V CB 2.002 33.827 31.823 0.004 0.000 0.993 133 V HN 0.009 nan 8.190 nan 0.000 0.464 134 S N 3.734 119.490 115.700 0.092 0.000 2.406 134 S HA 0.278 4.748 4.470 -0.000 0.000 0.224 134 S C 0.246 174.816 174.600 -0.049 0.000 1.030 134 S CA 0.851 59.152 58.200 0.168 0.000 0.958 134 S CB -0.179 63.269 63.200 0.414 0.000 0.811 134 S HN 0.817 nan 8.310 nan 0.000 0.489 135 L N 0.565 121.663 121.223 -0.209 0.000 2.464 135 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 135 L C -1.409 175.303 176.870 -0.263 0.000 0.965 135 L CA -0.452 54.099 54.840 -0.481 0.000 0.833 135 L CB 1.787 43.147 42.059 -1.166 0.000 1.296 135 L HN 0.133 nan 8.230 nan 0.000 0.405 136 I N 3.257 123.705 120.570 -0.203 0.000 2.493 136 I HA 0.559 4.729 4.170 -0.000 0.000 0.298 136 I C -0.247 175.800 176.117 -0.117 0.000 0.998 136 I CA -0.153 61.073 61.300 -0.123 0.000 1.137 136 I CB 2.058 40.006 38.000 -0.087 0.000 1.310 136 I HN 0.845 nan 8.210 nan 0.000 0.445 137 T N 4.535 119.040 114.554 -0.082 0.000 3.444 137 T HA 0.507 4.857 4.350 -0.000 0.000 0.265 137 T C -2.656 172.024 174.700 -0.034 0.000 1.537 137 T CA -1.570 60.494 62.100 -0.061 0.000 1.530 137 T CB 0.222 69.053 68.868 -0.060 0.000 0.958 137 T HN 0.333 nan 8.240 nan 0.000 0.684 138 P HA 0.370 nan 4.420 nan 0.000 0.281 138 P C -0.596 176.696 177.300 -0.014 0.000 1.264 138 P CA -0.531 62.552 63.100 -0.028 0.000 0.824 138 P CB 1.310 32.982 31.700 -0.046 0.000 1.092 139 N N 0.790 119.481 118.700 -0.015 0.000 2.566 139 N HA 0.131 4.871 4.740 -0.000 0.000 0.299 139 N C 1.040 176.521 175.510 -0.047 0.000 1.277 139 N CA -0.571 52.477 53.050 -0.003 0.000 0.965 139 N CB -0.847 37.647 38.487 0.012 0.000 1.142 139 N HN 0.043 nan 8.380 nan 0.000 0.596 140 L N -0.306 120.876 121.223 -0.068 0.000 1.994 140 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 140 L C -0.778 175.865 176.870 -0.378 0.000 1.071 140 L CA 1.986 56.682 54.840 -0.239 0.000 0.745 140 L CB -1.918 39.969 42.059 -0.288 0.000 0.892 140 L HN 0.586 nan 8.230 nan 0.000 0.431 141 P HA -0.175 nan 4.420 nan 0.000 0.215 141 P C 1.426 178.671 177.300 -0.091 0.000 1.153 141 P CA 1.334 64.356 63.100 -0.129 0.000 0.853 141 P CB 0.072 31.799 31.700 0.045 0.000 0.788 142 E N -0.508 119.652 120.200 -0.067 0.000 2.051 142 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 142 E C 2.157 178.714 176.600 -0.071 0.000 0.991 142 E CA 1.313 57.683 56.400 -0.050 0.000 0.799 142 E CB -0.705 28.975 29.700 -0.034 0.000 0.748 142 E HN 0.111 nan 8.360 nan 0.000 0.449 143 A N 1.386 124.148 122.820 -0.097 0.000 1.908 143 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 143 A C 2.391 179.910 177.584 -0.109 0.000 1.181 143 A CA 1.944 53.917 52.037 -0.108 0.000 0.627 143 A CB -0.860 18.064 19.000 -0.127 0.000 0.818 143 A HN 0.314 nan 8.150 nan 0.000 0.445 144 A N -0.217 122.525 122.820 -0.131 0.000 1.877 144 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 144 A C 2.536 180.084 177.584 -0.060 0.000 1.186 144 A CA 2.258 54.234 52.037 -0.101 0.000 0.620 144 A CB -1.106 17.825 19.000 -0.115 0.000 0.822 144 A HN 1.141 nan 8.150 nan 0.000 0.443 145 A N -0.359 122.431 122.820 -0.050 0.000 1.933 145 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 145 A C 2.165 179.729 177.584 -0.032 0.000 1.175 145 A CA 1.519 53.538 52.037 -0.030 0.000 0.628 145 A CB -0.585 18.403 19.000 -0.020 0.000 0.814 145 A HN 0.483 nan 8.150 nan 0.000 0.444 146 L N -0.978 120.219 121.223 -0.043 0.000 2.093 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 146 L C 2.214 179.057 176.870 -0.044 0.000 1.085 146 L CA 0.893 55.708 54.840 -0.042 0.000 0.755 146 L CB -0.352 41.676 42.059 -0.051 0.000 0.904 146 L HN 0.364 nan 8.230 nan 0.000 0.435 147 L N -1.038 120.153 121.223 -0.054 0.000 2.509 147 L HA -0.001 4.338 4.340 -0.000 0.000 0.222 147 L C 0.411 177.258 176.870 -0.039 0.000 1.123 147 L CA -0.023 54.785 54.840 -0.052 0.000 0.856 147 L CB -0.164 41.854 42.059 -0.068 0.000 0.985 147 L HN 0.241 nan 8.230 nan 0.000 0.456 148 D N 0.736 121.116 120.400 -0.032 0.000 2.699 148 D HA -0.165 4.475 4.640 -0.000 0.000 0.239 148 D C -0.204 176.084 176.300 -0.020 0.000 1.136 148 D CA 0.813 54.800 54.000 -0.022 0.000 0.668 148 D CB -0.524 40.265 40.800 -0.018 0.000 1.060 148 D HN 0.387 nan 8.370 nan 0.000 0.429 149 A N 0.142 122.947 122.820 -0.024 0.000 2.485 149 A HA 0.859 5.179 4.320 -0.000 0.000 0.292 149 A C -2.571 175.009 177.584 -0.006 0.000 1.147 149 A CA -1.248 50.777 52.037 -0.020 0.000 0.750 149 A CB 1.256 20.236 19.000 -0.033 0.000 1.331 149 A HN 0.110 nan 8.150 nan 0.000 0.419 150 P HA 0.150 nan 4.420 nan 0.000 0.272 150 P C -0.619 176.720 177.300 0.064 0.000 1.223 150 P CA -0.012 63.111 63.100 0.038 0.000 0.784 150 P CB 0.212 31.931 31.700 0.032 0.000 0.923 151 H N 2.470 121.534 119.070 -0.009 0.000 3.145 151 H HA 0.104 4.660 4.556 -0.000 0.000 0.288 151 H C -0.001 175.323 175.328 -0.007 0.000 0.969 151 H CA -0.254 55.790 56.048 -0.006 0.000 1.444 151 H CB -0.026 29.735 29.762 -0.001 0.000 1.500 151 H HN 0.444 nan 8.280 nan 0.000 0.552 152 A N 6.218 129.102 122.820 0.107 0.000 2.591 152 A HA -0.081 4.239 4.320 -0.000 0.000 0.244 152 A C 1.407 179.111 177.584 0.201 0.000 1.031 152 A CA 0.380 52.481 52.037 0.108 0.000 0.767 152 A CB 0.035 19.044 19.000 0.016 0.000 0.942 152 A HN 0.965 nan 8.150 nan 0.000 0.514 153 R N 0.967 121.528 120.500 0.102 0.000 2.087 153 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 153 R C 1.112 177.443 176.300 0.052 0.000 1.114 153 R CA 1.268 57.409 56.100 0.069 0.000 1.002 153 R CB -0.020 30.301 30.300 0.035 0.000 0.903 153 R HN 0.755 nan 8.270 nan 0.000 0.445 154 T N -0.848 113.726 114.554 0.035 0.000 2.919 154 T HA 0.076 4.426 4.350 -0.000 0.000 0.282 154 T C 0.841 175.548 174.700 0.011 0.000 1.020 154 T CA -0.628 61.486 62.100 0.022 0.000 0.994 154 T CB 1.902 70.775 68.868 0.007 0.000 1.180 154 T HN 0.139 nan 8.240 nan 0.000 0.566 155 E N -0.229 119.969 120.200 -0.002 0.000 2.106 155 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 155 E C 1.790 178.332 176.600 -0.096 0.000 0.984 155 E CA 0.883 57.257 56.400 -0.044 0.000 0.806 155 E CB 0.066 29.745 29.700 -0.036 0.000 0.750 155 E HN 0.455 nan 8.360 nan 0.000 0.458 156 Q N 0.734 120.494 119.800 -0.067 0.000 2.061 156 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 156 Q C 1.967 177.931 176.000 -0.059 0.000 0.984 156 Q CA 1.542 57.303 55.803 -0.069 0.000 0.846 156 Q CB -0.198 28.514 28.738 -0.043 0.000 0.902 156 Q HN 0.475 nan 8.270 nan 0.000 0.421 157 E N 0.180 120.356 120.200 -0.040 0.000 2.077 157 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 157 E C 1.966 178.534 176.600 -0.053 0.000 0.989 157 E CA 0.741 57.120 56.400 -0.037 0.000 0.800 157 E CB -0.212 29.480 29.700 -0.013 0.000 0.746 157 E HN 0.230 nan 8.360 nan 0.000 0.452 158 M N 1.139 120.711 119.600 -0.047 0.000 2.108 158 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 158 M C 2.050 178.319 176.300 -0.052 0.000 1.066 158 M CA 1.531 56.804 55.300 -0.046 0.000 1.107 158 M CB -0.349 32.242 32.600 -0.015 0.000 1.356 158 M HN 0.130 nan 8.290 nan 0.000 0.406 159 L N -0.093 121.097 121.223 -0.054 0.000 2.141 159 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 159 L C 2.676 179.528 176.870 -0.030 0.000 1.094 159 L CA 0.914 55.791 54.840 0.061 0.000 0.763 159 L CB -1.005 41.010 42.059 -0.074 0.000 0.908 159 L HN 0.332 nan 8.230 nan 0.000 0.437 160 A N -0.341 122.433 122.820 -0.077 0.000 1.898 160 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 160 A C 2.236 179.724 177.584 -0.160 0.000 1.181 160 A CA 1.308 53.291 52.037 -0.091 0.000 0.620 160 A CB -0.364 18.596 19.000 -0.066 0.000 0.819 160 A HN 0.445 nan 8.150 nan 0.000 0.442 161 Q N -0.761 118.925 119.800 -0.189 0.000 2.167 161 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 161 Q C 2.180 177.948 176.000 -0.386 0.000 0.970 161 Q CA 1.048 56.716 55.803 -0.226 0.000 0.855 161 Q CB -0.361 28.268 28.738 -0.183 0.000 0.911 161 Q HN 0.692 nan 8.270 nan 0.000 0.438 162 G N 1.006 109.382 108.800 -0.707 0.000 2.404 162 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 162 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 162 G C 1.379 175.770 174.900 -0.848 0.000 1.174 162 G CA 0.423 44.698 45.100 -1.375 0.000 0.780 162 G HN 0.195 nan 8.290 nan 0.000 0.537 163 R N 0.474 120.659 120.500 -0.524 0.000 2.115 163 R HA 0.106 4.446 4.340 -0.000 0.000 0.230 163 R C 2.959 179.173 176.300 -0.143 0.000 1.111 163 R CA 1.021 57.014 56.100 -0.178 0.000 0.976 163 R CB -0.271 30.001 30.300 -0.046 0.000 0.870 163 R HN 0.351 nan 8.270 nan 0.000 0.445 164 A N 1.075 123.794 122.820 -0.168 0.000 1.898 164 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 164 A C 2.102 179.616 177.584 -0.116 0.000 1.181 164 A CA 1.033 53.000 52.037 -0.117 0.000 0.620 164 A CB -0.456 18.477 19.000 -0.112 0.000 0.819 164 A HN 0.180 nan 8.150 nan 0.000 0.442 165 L N -0.581 120.543 121.223 -0.164 0.000 2.191 165 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 165 L C 2.481 179.292 176.870 -0.098 0.000 1.103 165 L CA 0.674 55.433 54.840 -0.135 0.000 0.769 165 L CB -0.447 41.508 42.059 -0.173 0.000 0.908 165 L HN 0.389 nan 8.230 nan 0.000 0.438 166 L N -0.470 120.695 121.223 -0.097 0.000 2.027 166 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 166 L C 2.853 179.708 176.870 -0.024 0.000 1.074 166 L CA 1.157 55.973 54.840 -0.040 0.000 0.745 166 L CB -0.638 41.418 42.059 -0.005 0.000 0.898 166 L HN 0.235 nan 8.230 nan 0.000 0.433 167 A N -0.399 122.402 122.820 -0.031 0.000 2.024 167 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 167 A C 2.142 179.714 177.584 -0.021 0.000 1.164 167 A CA 1.536 53.561 52.037 -0.020 0.000 0.643 167 A CB -0.501 18.485 19.000 -0.025 0.000 0.806 167 A HN 0.424 nan 8.150 nan 0.000 0.451 168 M N -1.513 118.068 119.600 -0.031 0.000 2.659 168 M HA 0.137 4.617 4.480 -0.000 0.000 0.243 168 M C 1.466 177.755 176.300 -0.018 0.000 1.111 168 M CA 0.891 56.175 55.300 -0.027 0.000 1.070 168 M CB 0.168 32.746 32.600 -0.037 0.000 1.525 168 M HN 0.636 nan 8.290 nan 0.000 0.517 169 G N -0.698 108.094 108.800 -0.012 0.000 2.617 169 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 169 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 169 G C 0.086 174.988 174.900 0.003 0.000 1.017 169 G CA -0.647 44.453 45.100 -0.001 0.000 0.713 169 G HN 0.391 nan 8.290 nan 0.000 0.481 170 C N 2.179 121.472 119.300 -0.011 0.000 2.596 170 C HA 0.359 4.819 4.460 -0.000 0.000 0.414 170 C C 1.976 176.970 174.990 0.006 0.000 1.396 170 C CA 0.960 59.970 59.018 -0.014 0.000 1.698 170 C CB 0.705 28.418 27.740 -0.045 0.000 2.572 170 C HN 0.636 nan 8.230 nan 0.000 0.604 171 E N 1.240 121.457 120.200 0.027 0.000 2.208 171 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 171 E C 0.651 177.286 176.600 0.057 0.000 0.988 171 E CA 0.998 57.441 56.400 0.073 0.000 0.828 171 E CB 0.272 30.059 29.700 0.144 0.000 0.763 171 E HN 0.864 nan 8.360 nan 0.000 0.478 172 A N -0.277 122.518 122.820 -0.041 0.000 2.612 172 A HA 0.576 4.896 4.320 -0.000 0.000 0.293 172 A C -1.495 176.014 177.584 -0.125 0.000 1.075 172 A CA -0.652 51.332 52.037 -0.088 0.000 0.680 172 A CB 2.136 20.957 19.000 -0.299 0.000 1.279 172 A HN -0.011 nan 8.150 nan 0.000 0.411 173 V N 0.850 120.758 119.914 -0.010 0.000 2.686 173 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 173 V C -1.313 174.865 176.094 0.140 0.000 1.065 173 V CA -0.349 61.956 62.300 0.010 0.000 0.894 173 V CB 1.712 33.518 31.823 -0.028 0.000 1.004 173 V HN 0.904 nan 8.190 nan 0.000 0.424 174 L N 5.633 126.882 121.223 0.044 0.000 2.356 174 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 174 L C -0.175 176.771 176.870 0.127 0.000 1.029 174 L CA -0.073 54.822 54.840 0.092 0.000 0.897 174 L CB 1.036 43.066 42.059 -0.048 0.000 1.256 174 L HN 0.572 nan 8.230 nan 0.000 0.444 175 M N 4.210 123.976 119.600 0.276 0.000 2.227 175 M HA 0.177 4.657 4.480 -0.000 0.000 0.349 175 M C -0.063 176.356 176.300 0.198 0.000 1.443 175 M CA 0.341 55.775 55.300 0.224 0.000 1.110 175 M CB 0.336 33.145 32.600 0.347 0.000 1.773 175 M HN 0.451 nan 8.290 nan 0.000 0.463 176 K N 2.200 122.666 120.400 0.109 0.000 2.227 176 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 176 K C 0.626 177.287 176.600 0.102 0.000 1.041 176 K CA -0.384 55.956 56.287 0.089 0.000 0.905 176 K CB 1.219 33.745 32.500 0.042 0.000 1.068 176 K HN 0.802 nan 8.250 nan 0.000 0.470 188 W N 1.940 123.325 121.300 0.143 0.000 2.656 188 W HA 0.597 5.257 4.660 -0.000 0.000 0.327 188 W C -0.547 176.010 176.519 0.063 0.000 1.041 188 W CA -0.984 56.389 57.345 0.048 0.000 1.229 188 W CB 1.380 30.788 29.460 -0.087 0.000 1.397 188 W HN 0.220 nan 8.180 nan 0.000 0.479 189 L N 4.541 125.913 121.223 0.248 0.000 2.272 189 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 189 L C -1.395 175.502 176.870 0.046 0.000 1.032 189 L CA -0.658 54.316 54.840 0.223 0.000 0.810 189 L CB -0.064 42.199 42.059 0.340 0.000 1.205 189 L HN 0.262 nan 8.230 nan 0.000 0.422 190 F N 3.520 123.553 119.950 0.138 0.000 2.436 190 F HA 0.708 5.235 4.527 -0.000 0.000 0.340 190 F C 0.626 176.470 175.800 0.073 0.000 1.113 190 F CA -0.306 57.755 58.000 0.102 0.000 1.022 190 F CB 2.132 41.164 39.000 0.054 0.000 1.128 190 F HN 0.450 nan 8.300 nan 0.000 0.466 191 T N 1.691 116.387 114.554 0.236 0.000 2.841 191 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 191 T C 0.875 175.666 174.700 0.151 0.000 1.166 191 T CA -0.861 61.347 62.100 0.181 0.000 1.007 191 T CB 2.307 71.280 68.868 0.175 0.000 1.253 191 T HN 0.612 nan 8.240 nan 0.000 0.511 192 R N 0.610 121.184 120.500 0.124 0.000 2.127 192 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 192 R C 1.454 177.805 176.300 0.086 0.000 1.134 192 R CA 1.664 57.821 56.100 0.096 0.000 0.975 192 R CB -0.020 30.328 30.300 0.080 0.000 0.865 192 R HN 0.555 nan 8.270 nan 0.000 0.447 193 E N -0.353 119.901 120.200 0.089 0.000 2.031 193 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 193 E C 1.240 177.880 176.600 0.067 0.000 0.994 193 E CA 1.359 57.802 56.400 0.072 0.000 0.800 193 E CB -0.184 29.559 29.700 0.072 0.000 0.752 193 E HN 0.529 nan 8.360 nan 0.000 0.447 194 G N -0.167 108.680 108.800 0.077 0.000 2.360 194 G HA2 0.258 4.218 3.960 -0.000 0.000 0.276 194 G HA3 0.258 4.218 3.960 -0.000 0.000 0.276 194 G C -1.557 173.366 174.900 0.038 0.000 1.256 194 G CA -0.741 44.396 45.100 0.061 0.000 0.890 194 G HN 0.017 nan 8.290 nan 0.000 0.486 195 E N -0.248 119.950 120.200 -0.003 0.000 2.232 195 E HA 0.723 5.072 4.350 -0.000 0.000 0.264 195 E C -0.324 176.309 176.600 0.054 0.000 0.973 195 E CA -0.579 55.784 56.400 -0.062 0.000 0.849 195 E CB 1.995 31.595 29.700 -0.167 0.000 1.198 195 E HN 0.575 nan 8.360 nan 0.000 0.407 196 Q N 0.723 120.554 119.800 0.052 0.000 2.281 196 Q HA 0.310 4.650 4.340 -0.000 0.000 0.263 196 Q C -1.386 174.309 176.000 -0.509 0.000 0.989 196 Q CA -0.648 55.042 55.803 -0.188 0.000 0.852 196 Q CB 1.790 30.415 28.738 -0.189 0.000 1.337 196 Q HN 0.469 nan 8.270 nan 0.000 0.418 197 R N 2.850 122.771 120.500 -0.966 0.000 2.457 197 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 197 R C -1.293 174.439 176.300 -0.946 0.000 1.024 197 R CA 0.125 55.444 56.100 -1.301 0.000 1.025 197 R CB 0.650 30.066 30.300 -1.473 0.000 1.063 197 R HN 0.462 nan 8.270 nan 0.000 0.493 203 V N 0.826 120.716 119.914 -0.040 0.000 2.458 203 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 203 V C 0.913 176.982 176.094 -0.040 0.000 1.009 203 V CA 0.965 63.236 62.300 -0.047 0.000 1.091 203 V CB -0.141 31.657 31.823 -0.042 0.000 0.960 203 V HN 0.972 nan 8.190 nan 0.000 0.476 204 N N 3.018 121.689 118.700 -0.048 0.000 2.273 204 N HA 0.461 5.201 4.740 -0.000 0.000 0.231 204 N C 0.528 176.015 175.510 -0.038 0.000 1.134 204 N CA 0.591 53.617 53.050 -0.039 0.000 0.856 204 N CB 0.799 39.262 38.487 -0.041 0.000 1.068 204 N HN 0.977 nan 8.380 nan 0.000 0.510 205 T N -1.731 112.798 114.554 -0.041 0.000 2.901 205 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 205 T C 0.026 174.710 174.700 -0.027 0.000 1.084 205 T CA -0.296 61.782 62.100 -0.036 0.000 1.008 205 T CB 1.445 70.284 68.868 -0.049 0.000 1.170 205 T HN 0.175 nan 8.240 nan 0.000 0.509 206 K N 1.044 121.432 120.400 -0.020 0.000 2.354 206 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 206 K C 0.143 176.740 176.600 -0.005 0.000 1.045 206 K CA 0.057 56.337 56.287 -0.011 0.000 1.026 206 K CB 0.192 32.688 32.500 -0.008 0.000 0.866 206 K HN 0.487 nan 8.250 nan 0.000 0.530 207 N N 1.732 120.426 118.700 -0.010 0.000 2.663 207 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 207 N C -0.121 175.389 175.510 -0.001 0.000 1.129 207 N CA -0.056 52.995 53.050 0.002 0.000 0.995 207 N CB 0.797 39.280 38.487 -0.006 0.000 1.324 207 N HN 0.085 nan 8.380 nan 0.000 0.512 208 T N -3.053 111.514 114.554 0.021 0.000 3.132 208 T HA 0.020 4.370 4.350 -0.000 0.000 0.274 208 T C 0.278 175.005 174.700 0.045 0.000 1.011 208 T CA -0.437 61.668 62.100 0.008 0.000 0.899 208 T CB -0.412 68.455 68.868 -0.002 0.000 1.089 208 T HN 0.402 nan 8.240 nan 0.000 0.543 209 H N 1.637 120.698 119.070 -0.015 0.000 3.070 209 H HA 0.416 4.972 4.556 -0.000 0.000 0.313 209 H C 1.552 176.887 175.328 0.013 0.000 0.997 209 H CA 1.329 57.379 56.048 0.004 0.000 1.438 209 H CB -0.281 29.488 29.762 0.012 0.000 1.455 209 H HN 0.439 nan 8.280 nan 0.000 0.575 210 G N 3.151 111.712 108.800 -0.398 0.000 2.176 210 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.253 210 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.253 210 G C 1.397 176.234 174.900 -0.104 0.000 0.979 210 G CA 0.640 45.558 45.100 -0.305 0.000 0.641 210 G HN 0.696 nan 8.290 nan 0.000 0.530 211 T N 0.699 115.208 114.554 -0.075 0.000 2.635 211 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 211 T C 2.612 177.302 174.700 -0.017 0.000 1.040 211 T CA 2.578 64.653 62.100 -0.043 0.000 1.156 211 T CB -0.784 68.061 68.868 -0.038 0.000 0.863 211 T HN 1.096 nan 8.240 nan 0.000 0.430 212 G N 0.280 109.066 108.800 -0.022 0.000 2.446 212 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 212 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 212 G C 1.935 176.830 174.900 -0.009 0.000 1.168 212 G CA 1.208 46.301 45.100 -0.012 0.000 0.771 212 G HN 0.575 nan 8.290 nan 0.000 0.551 213 C N 0.470 119.755 119.300 -0.025 0.000 2.429 213 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 213 C C 3.253 178.236 174.990 -0.011 0.000 1.262 213 C CA 1.508 60.508 59.018 -0.031 0.000 1.733 213 C CB -1.117 26.586 27.740 -0.062 0.000 2.010 213 C HN 0.454 nan 8.230 nan 0.000 0.483 214 T N 1.422 115.998 114.554 0.036 0.000 2.746 214 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 214 T C 1.710 176.489 174.700 0.131 0.000 1.039 214 T CA 1.505 63.680 62.100 0.125 0.000 1.142 214 T CB -0.420 68.578 68.868 0.217 0.000 0.866 214 T HN 0.414 nan 8.240 nan 0.000 0.444 215 L N 2.022 123.299 121.223 0.090 0.000 2.017 215 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 215 L C 2.614 179.520 176.870 0.060 0.000 1.073 215 L CA 2.288 57.177 54.840 0.082 0.000 0.745 215 L CB -1.016 41.064 42.059 0.035 0.000 0.894 215 L HN 0.351 nan 8.230 nan 0.000 0.432 216 S N -0.379 115.344 115.700 0.038 0.000 2.368 216 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 216 S C 2.142 176.795 174.600 0.089 0.000 1.030 216 S CA 0.885 59.112 58.200 0.044 0.000 0.999 216 S CB -1.189 62.026 63.200 0.025 0.000 0.844 216 S HN 0.532 nan 8.310 nan 0.000 0.459 217 A N 2.230 125.083 122.820 0.056 0.000 1.933 217 A HA 0.263 4.582 4.320 -0.000 0.000 0.218 217 A C 2.529 180.217 177.584 0.174 0.000 1.175 217 A CA 1.819 53.905 52.037 0.083 0.000 0.628 217 A CB -1.458 17.390 19.000 -0.254 0.000 0.814 217 A HN 0.841 nan 8.150 nan 0.000 0.444 218 A N -0.222 122.631 122.820 0.056 0.000 1.873 218 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 218 A C 2.153 179.766 177.584 0.048 0.000 1.186 218 A CA 1.452 53.467 52.037 -0.036 0.000 0.616 218 A CB -0.650 18.324 19.000 -0.043 0.000 0.823 218 A HN 0.462 nan 8.150 nan 0.000 0.442 219 L N -0.712 120.578 121.223 0.112 0.000 2.079 219 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 219 L C 3.078 180.113 176.870 0.276 0.000 1.081 219 L CA 1.130 56.093 54.840 0.205 0.000 0.752 219 L CB -0.511 41.660 42.059 0.187 0.000 0.896 219 L HN 0.468 nan 8.230 nan 0.000 0.433 220 A N -0.142 122.820 122.820 0.238 0.000 1.855 220 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 220 A C 2.509 180.142 177.584 0.082 0.000 1.191 220 A CA 1.583 53.748 52.037 0.214 0.000 0.613 220 A CB -0.802 18.342 19.000 0.240 0.000 0.829 220 A HN 0.374 nan 8.150 nan 0.000 0.442 221 A N -1.206 121.660 122.820 0.077 0.000 2.019 221 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 221 A C 1.952 179.505 177.584 -0.052 0.000 1.164 221 A CA 1.610 53.619 52.037 -0.048 0.000 0.644 221 A CB -0.368 18.664 19.000 0.054 0.000 0.805 221 A HN 0.388 nan 8.150 nan 0.000 0.449 222 L N -1.051 120.168 121.223 -0.007 0.000 2.270 222 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 222 L C 2.279 179.176 176.870 0.046 0.000 1.104 222 L CA 1.311 56.167 54.840 0.025 0.000 0.804 222 L CB -0.903 41.203 42.059 0.079 0.000 0.937 222 L HN 0.405 nan 8.230 nan 0.000 0.450 223 R N 1.040 121.526 120.500 -0.023 0.000 2.113 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 223 R C -0.806 175.373 176.300 -0.202 0.000 1.142 223 R CA 2.025 57.992 56.100 -0.222 0.000 0.953 223 R CB -1.768 28.299 30.300 -0.389 0.000 0.860 223 R HN 0.198 nan 8.270 nan 0.000 0.438 224 P HA -0.066 nan 4.420 nan 0.000 0.231 224 P C -0.210 176.999 177.300 -0.151 0.000 1.158 224 P CA 1.221 64.238 63.100 -0.138 0.000 0.763 224 P CB 0.050 31.685 31.700 -0.108 0.000 0.805 225 R N -2.163 118.219 120.500 -0.197 0.000 2.509 225 R HA 0.227 4.567 4.340 -0.000 0.000 0.300 225 R C 0.217 176.204 176.300 -0.522 0.000 0.985 225 R CA -0.036 55.874 56.100 -0.317 0.000 1.092 225 R CB 0.072 30.164 30.300 -0.346 0.000 1.237 225 R HN 0.338 nan 8.270 nan 0.000 0.546 226 H N 0.061 119.060 119.070 -0.118 0.000 2.894 226 H HA 0.380 4.935 4.556 -0.000 0.000 0.368 226 H C 0.688 175.940 175.328 -0.126 0.000 1.181 226 H CA -0.817 55.167 56.048 -0.107 0.000 1.146 226 H CB 2.032 31.729 29.762 -0.107 0.000 1.839 226 H HN -0.159 nan 8.280 nan 0.000 0.557 227 R N 0.505 121.045 120.500 0.067 0.000 2.062 227 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 227 R C 0.487 176.763 176.300 -0.041 0.000 1.128 227 R CA 1.145 57.245 56.100 0.000 0.000 0.960 227 R CB 0.141 30.455 30.300 0.023 0.000 0.855 227 R HN 0.535 nan 8.270 nan 0.000 0.432 228 S N -2.342 113.339 115.700 -0.032 0.000 2.661 228 S HA 0.181 4.651 4.470 -0.000 0.000 0.285 228 S C -0.076 174.487 174.600 -0.062 0.000 1.138 228 S CA -1.065 57.104 58.200 -0.050 0.000 0.855 228 S CB 0.723 63.948 63.200 0.041 0.000 1.136 228 S HN 0.316 nan 8.310 nan 0.000 0.484 229 W N 0.855 122.185 121.300 0.049 0.000 2.374 229 W HA 0.092 4.752 4.660 -0.000 0.000 0.288 229 W C 2.433 178.966 176.519 0.023 0.000 1.218 229 W CA 0.995 58.360 57.345 0.033 0.000 1.245 229 W CB -0.452 29.038 29.460 0.049 0.000 1.126 229 W HN 0.981 nan 8.180 nan 0.000 0.545 230 G N -0.207 108.773 108.800 0.300 0.000 2.421 230 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 230 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 230 G C 1.245 176.258 174.900 0.187 0.000 1.171 230 G CA 1.206 46.491 45.100 0.309 0.000 0.775 230 G HN 0.317 nan 8.290 nan 0.000 0.543 231 E N -0.427 119.805 120.200 0.054 0.000 2.051 231 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 231 E C 2.589 178.969 176.600 -0.366 0.000 0.991 231 E CA 1.555 57.892 56.400 -0.104 0.000 0.799 231 E CB -0.241 29.415 29.700 -0.073 0.000 0.748 231 E HN 0.390 nan 8.360 nan 0.000 0.449 232 T N -0.771 113.587 114.554 -0.328 0.000 2.867 232 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 232 T C 1.873 176.506 174.700 -0.112 0.000 1.057 232 T CA 1.210 63.115 62.100 -0.324 0.000 1.136 232 T CB -0.148 68.685 68.868 -0.059 0.000 0.874 232 T HN 0.042 nan 8.240 nan 0.000 0.466 233 V N 2.606 122.495 119.914 -0.041 0.000 2.407 233 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 233 V C 2.764 178.677 176.094 -0.302 0.000 1.055 233 V CA 2.020 64.192 62.300 -0.214 0.000 1.049 233 V CB -0.748 30.777 31.823 -0.498 0.000 0.662 233 V HN 0.650 nan 8.190 nan 0.000 0.455 234 N N 0.109 118.718 118.700 -0.151 0.000 2.106 234 N HA -0.217 4.522 4.740 -0.000 0.000 0.188 234 N C 2.026 177.520 175.510 -0.027 0.000 1.029 234 N CA 1.910 54.961 53.050 0.001 0.000 0.848 234 N CB 0.071 38.642 38.487 0.140 0.000 1.007 234 N HN 0.669 nan 8.380 nan 0.000 0.423 235 E N 0.194 120.345 120.200 -0.082 0.000 2.072 235 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 235 E C 1.906 178.544 176.600 0.064 0.000 0.985 235 E CA 0.989 57.387 56.400 -0.004 0.000 0.801 235 E CB -0.125 29.571 29.700 -0.006 0.000 0.750 235 E HN 0.411 nan 8.360 nan 0.000 0.452 236 A N 1.299 124.135 122.820 0.028 0.000 1.908 236 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 236 A C 2.039 179.710 177.584 0.144 0.000 1.181 236 A CA 1.719 53.811 52.037 0.091 0.000 0.627 236 A CB -0.374 18.652 19.000 0.044 0.000 0.818 236 A HN 0.149 nan 8.150 nan 0.000 0.445 237 K N -0.499 119.921 120.400 0.032 0.000 2.057 237 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 237 K C 2.376 178.996 176.600 0.033 0.000 1.050 237 K CA 1.014 57.307 56.287 0.010 0.000 0.935 237 K CB -0.333 32.129 32.500 -0.062 0.000 0.715 237 K HN 0.438 nan 8.250 nan 0.000 0.439 238 A N 0.895 123.745 122.820 0.051 0.000 1.883 238 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 238 A C 1.950 179.555 177.584 0.035 0.000 1.186 238 A CA 1.567 53.625 52.037 0.035 0.000 0.624 238 A CB -0.994 18.040 19.000 0.057 0.000 0.822 238 A HN 0.614 nan 8.150 nan 0.000 0.444 239 W N 0.364 121.628 121.300 -0.061 0.000 2.355 239 W HA -0.148 4.512 4.660 -0.000 0.000 0.309 239 W C 1.833 178.301 176.519 -0.085 0.000 1.206 239 W CA 1.692 59.007 57.345 -0.050 0.000 1.284 239 W CB -0.161 29.293 29.460 -0.010 0.000 1.145 239 W HN 0.264 nan 8.180 nan 0.000 0.502 240 L N 0.542 121.794 121.223 0.048 0.000 2.083 240 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 240 L C 2.227 178.908 176.870 -0.316 0.000 1.083 240 L CA 2.439 57.170 54.840 -0.181 0.000 0.752 240 L CB -1.408 40.675 42.059 0.040 0.000 0.899 240 L HN 0.057 nan 8.230 nan 0.000 0.433 241 S N -0.392 115.172 115.700 -0.226 0.000 2.382 241 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 241 S C 2.073 176.459 174.600 -0.356 0.000 1.027 241 S CA 1.214 59.278 58.200 -0.227 0.000 0.991 241 S CB -0.065 63.047 63.200 -0.146 0.000 0.823 241 S HN 0.651 nan 8.310 nan 0.000 0.469 242 A N 0.919 123.425 122.820 -0.524 0.000 1.969 242 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 242 A C 2.316 179.307 177.584 -0.988 0.000 1.169 242 A CA 1.638 53.202 52.037 -0.788 0.000 0.635 242 A CB -0.995 17.365 19.000 -1.067 0.000 0.810 242 A HN 0.600 nan 8.150 nan 0.000 0.445 243 A N -0.313 121.926 122.820 -0.967 0.000 1.930 243 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 243 A C 2.131 179.470 177.584 -0.407 0.000 1.175 243 A CA 1.394 53.042 52.037 -0.648 0.000 0.627 243 A CB -0.506 18.010 19.000 -0.807 0.000 0.815 243 A HN 0.456 nan 8.150 nan 0.000 0.443 244 L N -0.822 120.187 121.223 -0.357 0.000 2.109 244 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 244 L C 2.926 179.682 176.870 -0.190 0.000 1.086 244 L CA 0.838 55.541 54.840 -0.228 0.000 0.760 244 L CB -0.385 41.563 42.059 -0.184 0.000 0.910 244 L HN 0.408 nan 8.230 nan 0.000 0.437 245 A N -1.005 121.676 122.820 -0.233 0.000 2.178 245 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 245 A C 1.985 179.486 177.584 -0.137 0.000 1.157 245 A CA 1.290 53.218 52.037 -0.181 0.000 0.689 245 A CB -0.183 18.690 19.000 -0.212 0.000 0.787 245 A HN 0.530 nan 8.150 nan 0.000 0.465 246 Q N -1.976 117.743 119.800 -0.134 0.000 2.164 246 Q HA 0.297 4.637 4.340 -0.000 0.000 0.226 246 Q C 1.917 177.905 176.000 -0.019 0.000 0.813 246 Q CA 0.497 56.277 55.803 -0.038 0.000 0.978 246 Q CB 0.338 29.104 28.738 0.048 0.000 1.149 246 Q HN 0.592 nan 8.270 nan 0.000 0.489 247 A N 1.779 124.562 122.820 -0.061 0.000 1.958 247 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 247 A C 1.505 179.063 177.584 -0.043 0.000 1.178 247 A CA 1.951 53.954 52.037 -0.058 0.000 0.642 247 A CB -0.281 18.674 19.000 -0.076 0.000 0.816 247 A HN 0.205 nan 8.150 nan 0.000 0.453 248 D N -0.832 119.546 120.400 -0.038 0.000 2.348 248 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 248 D C 1.902 178.189 176.300 -0.021 0.000 0.970 248 D CA 1.527 55.511 54.000 -0.026 0.000 0.889 248 D CB -0.373 40.413 40.800 -0.023 0.000 0.912 248 D HN 0.681 nan 8.370 nan 0.000 0.524 249 T N -1.975 112.563 114.554 -0.026 0.000 3.148 249 T HA 0.116 4.465 4.350 -0.000 0.000 0.253 249 T C 0.992 175.668 174.700 -0.041 0.000 1.134 249 T CA -0.091 61.998 62.100 -0.019 0.000 1.051 249 T CB -0.009 68.859 68.868 0.001 0.000 0.959 249 T HN -0.021 nan 8.240 nan 0.000 0.525 250 L N 1.427 122.615 121.223 -0.059 0.000 2.360 250 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 250 L C 0.201 177.068 176.870 -0.004 0.000 1.057 250 L CA -0.782 54.031 54.840 -0.046 0.000 0.803 250 L CB 1.305 43.328 42.059 -0.061 0.000 1.207 250 L HN 0.251 nan 8.230 nan 0.000 0.445 251 E N 2.392 122.602 120.200 0.016 0.000 3.312 251 E HA 0.226 4.576 4.350 -0.000 0.000 0.215 251 E C -0.862 175.753 176.600 0.025 0.000 1.160 251 E CA -0.193 56.218 56.400 0.017 0.000 1.267 251 E CB 1.155 30.865 29.700 0.018 0.000 1.361 251 E HN 0.347 nan 8.360 nan 0.000 0.433 252 V N -1.614 118.317 119.914 0.028 0.000 2.540 252 V HA 0.893 5.013 4.120 -0.000 0.000 0.302 252 V C 0.263 176.369 176.094 0.021 0.000 1.035 252 V CA 0.467 62.788 62.300 0.035 0.000 0.873 252 V CB 0.917 32.778 31.823 0.063 0.000 0.992 252 V HN 0.562 nan 8.190 nan 0.000 0.428 253 G N 4.808 113.615 108.800 0.012 0.000 2.814 253 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.677 253 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.677 253 G C -0.120 174.775 174.900 -0.009 0.000 1.429 253 G CA 0.269 45.366 45.100 -0.005 0.000 0.868 253 G HN 1.087 nan 8.290 nan 0.000 0.553 254 K N 0.351 120.741 120.400 -0.017 0.000 2.370 254 K HA 0.282 4.601 4.320 -0.000 0.000 0.194 254 K C 2.110 178.698 176.600 -0.021 0.000 1.070 254 K CA 0.657 56.935 56.287 -0.015 0.000 0.998 254 K CB 0.610 33.102 32.500 -0.014 0.000 0.911 254 K HN 0.704 nan 8.250 nan 0.000 0.533 255 G N 1.393 110.173 108.800 -0.034 0.000 3.311 255 G HA2 0.249 4.209 3.960 -0.000 0.000 0.169 255 G HA3 0.249 4.209 3.960 -0.000 0.000 0.169 255 G C -0.126 174.753 174.900 -0.036 0.000 1.852 255 G CA -0.540 44.536 45.100 -0.039 0.000 1.010 255 G HN 0.004 nan 8.290 nan 0.000 0.530 256 I N 1.879 122.419 120.570 -0.051 0.000 2.304 256 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 256 I C 1.093 177.201 176.117 -0.015 0.000 1.018 256 I CA -0.541 60.745 61.300 -0.023 0.000 1.260 256 I CB 1.122 39.120 38.000 -0.004 0.000 1.390 256 I HN 0.386 nan 8.210 nan 0.000 0.475 257 G N 7.627 116.436 108.800 0.015 0.000 2.616 257 G HA2 0.443 4.403 3.960 -0.000 0.000 0.268 257 G HA3 0.443 4.403 3.960 -0.000 0.000 0.268 257 G C -2.588 172.376 174.900 0.106 0.000 1.213 257 G CA -0.857 44.270 45.100 0.045 0.000 0.926 257 G HN 0.342 nan 8.290 nan 0.000 0.523 258 P HA 0.343 nan 4.420 nan 0.000 0.284 258 P C 0.250 177.526 177.300 -0.040 0.000 1.287 258 P CA -0.376 62.778 63.100 0.091 0.000 0.824 258 P CB 1.518 33.310 31.700 0.154 0.000 1.180 259 V N -2.407 117.400 119.914 -0.178 0.000 3.170 259 V HA 0.275 4.395 4.120 -0.000 0.000 0.309 259 V C 0.326 176.225 176.094 -0.325 0.000 1.071 259 V CA -0.471 61.662 62.300 -0.278 0.000 1.063 259 V CB 0.133 31.717 31.823 -0.398 0.000 1.123 259 V HN 0.637 nan 8.190 nan 0.000 0.464 260 H N 1.547 120.383 119.070 -0.390 0.000 2.821 260 H HA 0.329 4.885 4.556 -0.000 0.000 0.262 260 H C 0.890 175.935 175.328 -0.471 0.000 1.402 260 H CA -0.589 55.258 56.048 -0.336 0.000 1.293 260 H CB 0.054 29.683 29.762 -0.222 0.000 1.533 260 H HN 0.888 nan 8.280 nan 0.000 0.528 261 H N 3.936 122.820 119.070 -0.309 0.000 2.460 261 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 261 H C 0.295 174.926 175.328 -1.163 0.000 1.103 261 H CA 1.140 56.790 56.048 -0.664 0.000 1.292 261 H CB 0.222 29.562 29.762 -0.703 0.000 1.376 261 H HN 0.615 nan 8.280 nan 0.000 0.531 262 F N 0.437 119.951 119.950 -0.726 0.000 2.772 262 F HA 0.119 4.646 4.527 -0.000 0.000 0.302 262 F C 1.663 176.531 175.800 -1.555 0.000 1.136 262 F CA -0.464 56.888 58.000 -1.079 0.000 1.322 262 F CB -0.306 38.176 39.000 -0.864 0.000 0.967 262 F HN 0.204 nan 8.300 nan 0.000 0.513 263 H N -0.680 117.529 119.070 -1.435 0.000 2.431 263 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 263 H C 1.966 177.005 175.328 -0.482 0.000 1.115 263 H CA 1.475 56.949 56.048 -0.957 0.000 1.277 263 H CB -0.559 28.802 29.762 -0.668 0.000 1.372 263 H HN 0.206 nan 8.280 nan 0.000 0.516 264 A N -0.304 122.052 122.820 -0.773 0.000 2.208 264 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 264 A C 1.220 178.722 177.584 -0.135 0.000 1.161 264 A CA 0.704 52.514 52.037 -0.378 0.000 0.782 264 A CB -0.445 18.236 19.000 -0.532 0.000 0.816 264 A HN 0.580 nan 8.150 nan 0.000 0.477 265 W N -1.264 119.975 121.300 -0.102 0.000 2.904 265 W HA 0.290 4.950 4.660 -0.000 0.000 0.265 265 W C 0.584 177.235 176.519 0.221 0.000 1.138 265 W CA -0.185 57.200 57.345 0.067 0.000 1.455 265 W CB -0.239 29.310 29.460 0.148 0.000 0.924 265 W HN 0.565 nan 8.180 nan 0.000 0.619 266 W N 0.000 121.507 121.300 0.345 0.000 2.388 266 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 266 W CA 0.000 57.514 57.345 0.282 0.000 1.226 266 W CB 0.000 29.596 29.460 0.226 0.000 1.126 266 W HN 0.000 nan 8.180 nan 0.000 0.535