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_B 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 Q N 1.882 121.664 119.800 -0.030 0.000 2.395 2 Q HA 0.348 4.688 4.340 -0.000 0.000 0.271 2 Q C -0.726 175.257 176.000 -0.029 0.000 1.026 2 Q CA -0.215 55.570 55.803 -0.031 0.000 0.900 2 Q CB 0.718 29.433 28.738 -0.038 0.000 1.266 2 Q HN 0.327 nan 8.270 nan 0.000 0.430 3 R N 2.299 122.782 120.500 -0.027 0.000 2.401 3 R HA 0.287 4.627 4.340 -0.000 0.000 0.299 3 R C -0.245 176.036 176.300 -0.031 0.000 1.064 3 R CA -0.382 55.703 56.100 -0.023 0.000 1.000 3 R CB -0.521 29.760 30.300 -0.032 0.000 0.973 3 R HN 0.774 nan 8.270 nan 0.000 0.438 4 I N -0.104 120.450 120.570 -0.026 0.000 2.498 4 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 4 I C -0.754 175.343 176.117 -0.034 0.000 1.032 4 I CA -0.713 60.560 61.300 -0.044 0.000 1.073 4 I CB 2.026 39.985 38.000 -0.068 0.000 1.251 4 I HN 0.163 nan 8.210 nan 0.000 0.426 5 N N 5.073 123.749 118.700 -0.041 0.000 2.421 5 N HA 0.735 5.475 4.740 -0.000 0.000 0.285 5 N C -0.804 174.626 175.510 -0.133 0.000 1.027 5 N CA -0.443 52.599 53.050 -0.015 0.000 0.918 5 N CB 2.093 40.585 38.487 0.009 0.000 1.152 5 N HN 0.925 nan 8.380 nan 0.000 0.485 6 A N 1.509 124.167 122.820 -0.270 0.000 2.350 6 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 6 A C -0.889 176.453 177.584 -0.404 0.000 1.118 6 A CA -0.624 51.070 52.037 -0.572 0.000 0.783 6 A CB 0.930 19.074 19.000 -1.427 0.000 1.236 6 A HN 0.573 nan 8.150 nan 0.000 0.457 7 L N 1.394 122.474 121.223 -0.238 0.000 2.365 7 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 7 L C -0.144 176.827 176.870 0.169 0.000 1.000 7 L CA 0.141 54.964 54.840 -0.028 0.000 0.819 7 L CB 2.245 44.239 42.059 -0.110 0.000 1.284 7 L HN 0.684 nan 8.230 nan 0.000 0.418 8 T N 5.705 120.404 114.554 0.241 0.000 2.807 8 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 8 T C -0.683 174.075 174.700 0.097 0.000 0.993 8 T CA -0.376 61.852 62.100 0.214 0.000 0.970 8 T CB 0.458 69.425 68.868 0.166 0.000 0.950 8 T HN 0.519 nan 8.240 nan 0.000 0.441 9 I N 4.638 125.261 120.570 0.087 0.000 2.405 9 I HA 0.698 4.868 4.170 -0.000 0.000 0.280 9 I C 0.203 176.353 176.117 0.055 0.000 1.027 9 I CA -0.429 60.910 61.300 0.065 0.000 1.161 9 I CB 0.824 38.874 38.000 0.082 0.000 1.300 9 I HN 0.855 nan 8.210 nan 0.000 0.463 10 A N 4.289 127.135 122.820 0.043 0.000 2.506 10 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 10 A C -0.483 177.124 177.584 0.038 0.000 1.166 10 A CA -0.361 51.697 52.037 0.035 0.000 0.638 10 A CB 0.412 19.423 19.000 0.019 0.000 1.336 10 A HN 0.575 nan 8.150 nan 0.000 0.493 11 G N -0.721 108.100 108.800 0.035 0.000 2.547 11 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 11 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 11 G C 0.084 175.005 174.900 0.035 0.000 1.211 11 G CA 0.479 45.605 45.100 0.044 0.000 0.950 11 G HN 1.553 nan 8.290 nan 0.000 0.504 12 T N -1.996 112.585 114.554 0.044 0.000 2.925 12 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 12 T C -1.264 173.464 174.700 0.047 0.000 1.021 12 T CA -0.781 61.341 62.100 0.037 0.000 1.042 12 T CB 2.174 71.064 68.868 0.037 0.000 1.037 12 T HN 0.406 nan 8.240 nan 0.000 0.481 13 D N 1.905 122.335 120.400 0.049 0.000 2.402 13 D HA 0.409 5.048 4.640 -0.000 0.000 0.252 13 D C -2.104 174.238 176.300 0.071 0.000 1.294 13 D CA -2.452 51.594 54.000 0.078 0.000 0.948 13 D CB 1.997 42.864 40.800 0.111 0.000 1.202 13 D HN 0.149 nan 8.370 nan 0.000 0.561 14 P HA -0.121 nan 4.420 nan 0.000 0.218 14 P C 1.130 178.465 177.300 0.059 0.000 1.148 14 P CA 1.007 64.135 63.100 0.046 0.000 0.822 14 P CB 0.181 31.899 31.700 0.029 0.000 0.784 15 S N -1.916 113.831 115.700 0.078 0.000 2.607 15 S HA 0.176 4.646 4.470 -0.000 0.000 0.224 15 S C 1.733 176.406 174.600 0.122 0.000 0.969 15 S CA 0.535 58.786 58.200 0.086 0.000 0.927 15 S CB -1.425 61.818 63.200 0.071 0.000 0.772 15 S HN 0.297 nan 8.310 nan 0.000 0.533 16 G N 0.299 109.172 108.800 0.122 0.000 2.155 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 16 G C 0.781 175.778 174.900 0.162 0.000 0.983 16 G CA 0.243 45.419 45.100 0.127 0.000 0.676 16 G HN 0.977 nan 8.290 nan 0.000 0.528 17 G N -0.749 108.176 108.800 0.208 0.000 2.595 17 G HA2 0.661 4.620 3.960 -0.000 0.000 0.213 17 G HA3 0.661 4.620 3.960 -0.000 0.000 0.213 17 G C 0.773 175.656 174.900 -0.029 0.000 1.141 17 G CA 1.867 47.090 45.100 0.206 0.000 0.806 17 G HN 1.640 nan 8.290 nan 0.000 0.530 18 A N -1.396 121.362 122.820 -0.103 0.000 2.548 18 A HA 0.861 5.181 4.320 -0.000 0.000 0.262 18 A C 0.976 178.519 177.584 -0.068 0.000 1.271 18 A CA 0.383 52.312 52.037 -0.179 0.000 0.839 18 A CB 0.165 18.968 19.000 -0.328 0.000 1.381 18 A HN 1.813 nan 8.150 nan 0.000 0.468 19 G N -0.969 107.794 108.800 -0.062 0.000 2.601 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.261 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.261 19 G C 0.880 175.737 174.900 -0.072 0.000 1.289 19 G CA 1.113 46.191 45.100 -0.038 0.000 0.920 19 G HN 2.091 nan 8.290 nan 0.000 0.571 20 I N -2.102 118.437 120.570 -0.053 0.000 2.567 20 I HA -0.043 4.126 4.170 -0.000 0.000 0.257 20 I C 2.375 178.425 176.117 -0.112 0.000 1.184 20 I CA 2.392 63.643 61.300 -0.081 0.000 1.451 20 I CB -0.398 37.584 38.000 -0.031 0.000 1.089 20 I HN 0.448 nan 8.210 nan 0.000 0.441 21 Q N 1.898 121.655 119.800 -0.072 0.000 2.050 21 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 21 Q C 2.511 178.415 176.000 -0.160 0.000 0.980 21 Q CA 2.510 58.274 55.803 -0.065 0.000 0.840 21 Q CB -0.597 28.140 28.738 -0.002 0.000 0.898 21 Q HN 0.716 nan 8.270 nan 0.000 0.424 22 A N 0.781 123.487 122.820 -0.191 0.000 1.898 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 22 A C 1.655 178.964 177.584 -0.458 0.000 1.181 22 A CA 1.636 53.459 52.037 -0.356 0.000 0.620 22 A CB -0.542 18.370 19.000 -0.147 0.000 0.819 22 A HN 0.286 nan 8.150 nan 0.000 0.442 23 D N -0.019 120.141 120.400 -0.400 0.000 2.092 23 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 23 D C 1.797 177.505 176.300 -0.988 0.000 0.994 23 D CA 1.099 54.690 54.000 -0.681 0.000 0.828 23 D CB -0.443 40.027 40.800 -0.549 0.000 0.963 23 D HN 0.249 nan 8.370 nan 0.000 0.450 24 L N 1.208 122.104 121.223 -0.545 0.000 2.046 24 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 24 L C 2.232 178.998 176.870 -0.175 0.000 1.077 24 L CA 1.566 56.235 54.840 -0.286 0.000 0.747 24 L CB -0.556 41.441 42.059 -0.102 0.000 0.896 24 L HN -0.036 nan 8.230 nan 0.000 0.432 25 K N -1.509 118.758 120.400 -0.222 0.000 2.026 25 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 25 K C 1.949 178.405 176.600 -0.241 0.000 1.048 25 K CA 1.818 58.036 56.287 -0.114 0.000 0.929 25 K CB -0.372 31.922 32.500 -0.344 0.000 0.713 25 K HN 0.294 nan 8.250 nan 0.000 0.439 26 T N 1.132 115.452 114.554 -0.390 0.000 2.720 26 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 26 T C 1.622 176.229 174.700 -0.155 0.000 1.037 26 T CA 1.340 63.280 62.100 -0.266 0.000 1.144 26 T CB -0.364 68.357 68.868 -0.246 0.000 0.864 26 T HN 0.175 nan 8.240 nan 0.000 0.444 27 F N 1.413 121.285 119.950 -0.130 0.000 2.069 27 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 27 F C 3.031 178.820 175.800 -0.019 0.000 1.113 27 F CA 0.595 58.539 58.000 -0.092 0.000 1.214 27 F CB -0.478 38.484 39.000 -0.063 0.000 0.978 27 F HN 0.094 nan 8.300 nan 0.000 0.474 28 S N 0.386 116.250 115.700 0.274 0.000 2.365 28 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 28 S C 2.198 177.115 174.600 0.527 0.000 1.039 28 S CA 1.276 59.697 58.200 0.367 0.000 1.033 28 S CB -0.692 62.786 63.200 0.463 0.000 0.887 28 S HN 0.414 nan 8.310 nan 0.000 0.447 29 A N 0.663 123.670 122.820 0.311 0.000 2.019 29 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 29 A C 1.653 179.144 177.584 -0.154 0.000 1.164 29 A CA 1.010 52.988 52.037 -0.098 0.000 0.644 29 A CB -0.421 18.323 19.000 -0.426 0.000 0.805 29 A HN 0.493 nan 8.150 nan 0.000 0.449 30 L N -0.803 120.336 121.223 -0.140 0.000 2.791 30 L HA 0.318 4.658 4.340 -0.000 0.000 0.239 30 L C 1.151 178.018 176.870 -0.005 0.000 1.203 30 L CA 0.242 54.966 54.840 -0.193 0.000 1.002 30 L CB -0.231 41.584 42.059 -0.407 0.000 1.295 30 L HN 0.489 nan 8.230 nan 0.000 0.504 31 G N 0.958 109.845 108.800 0.145 0.000 2.289 31 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.280 31 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.280 31 G C -0.012 174.933 174.900 0.075 0.000 1.089 31 G CA 0.194 45.374 45.100 0.133 0.000 0.939 31 G HN 0.570 nan 8.290 nan 0.000 0.499 32 A N -0.511 122.361 122.820 0.088 0.000 2.455 32 A HA 0.700 5.020 4.320 -0.000 0.000 0.300 32 A C -0.550 177.085 177.584 0.086 0.000 1.040 32 A CA -0.715 51.344 52.037 0.037 0.000 0.697 32 A CB 1.223 20.168 19.000 -0.092 0.000 1.265 32 A HN 1.427 nan 8.150 nan 0.000 0.407 33 Y N 1.921 122.210 120.300 -0.019 0.000 2.526 33 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 33 Y C 0.794 176.691 175.900 -0.005 0.000 1.156 33 Y CA 0.958 59.062 58.100 0.006 0.000 1.419 33 Y CB 0.742 39.191 38.460 -0.019 0.000 1.250 33 Y HN 0.759 nan 8.280 nan 0.000 0.540 34 G N 4.737 113.266 108.800 -0.451 0.000 2.356 34 G HA2 0.518 4.478 3.960 -0.000 0.000 0.322 34 G HA3 0.518 4.478 3.960 -0.000 0.000 0.322 34 G C -1.538 173.246 174.900 -0.194 0.000 1.125 34 G CA -0.502 44.515 45.100 -0.137 0.000 0.885 34 G HN 0.832 nan 8.290 nan 0.000 0.467 35 C N 0.609 119.915 119.300 0.011 0.000 2.779 35 C HA 0.926 5.386 4.460 -0.000 0.000 0.314 35 C C 0.074 175.089 174.990 0.042 0.000 1.231 35 C CA -0.621 58.405 59.018 0.013 0.000 1.652 35 C CB 1.492 29.226 27.740 -0.009 0.000 2.198 35 C HN 1.012 nan 8.230 nan 0.000 0.483 36 S N 0.624 116.328 115.700 0.005 0.000 2.543 36 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 36 S C -1.600 172.992 174.600 -0.013 0.000 1.148 36 S CA -0.567 57.642 58.200 0.015 0.000 0.914 36 S CB 1.045 64.258 63.200 0.022 0.000 1.096 36 S HN 0.538 nan 8.310 nan 0.000 0.471 37 V N 3.700 123.609 119.914 -0.009 0.000 2.409 37 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 37 V C -0.315 175.789 176.094 0.017 0.000 1.020 37 V CA -0.706 61.582 62.300 -0.021 0.000 0.848 37 V CB 1.332 33.135 31.823 -0.034 0.000 0.990 37 V HN 0.919 nan 8.190 nan 0.000 0.430 38 I N 4.669 125.260 120.570 0.036 0.000 2.371 38 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 38 I C 1.513 177.685 176.117 0.091 0.000 1.028 38 I CA 0.067 61.410 61.300 0.072 0.000 1.345 38 I CB 1.688 39.750 38.000 0.104 0.000 1.407 38 I HN 0.814 nan 8.210 nan 0.000 0.501 39 T N 1.940 116.543 114.554 0.082 0.000 3.015 39 T HA 0.481 4.831 4.350 -0.000 0.000 0.250 39 T C 0.438 175.200 174.700 0.102 0.000 1.057 39 T CA 0.100 62.252 62.100 0.087 0.000 1.066 39 T CB 0.462 69.369 68.868 0.066 0.000 0.959 39 T HN 0.673 nan 8.240 nan 0.000 0.488 40 A N 0.518 123.400 122.820 0.103 0.000 2.594 40 A HA 0.663 4.983 4.320 -0.000 0.000 0.296 40 A C -1.540 176.112 177.584 0.113 0.000 1.061 40 A CA -0.945 51.161 52.037 0.115 0.000 0.689 40 A CB 0.859 19.914 19.000 0.091 0.000 1.280 40 A HN 0.332 nan 8.150 nan 0.000 0.406 41 L N 1.561 122.870 121.223 0.145 0.000 2.334 41 L HA 0.838 5.178 4.340 -0.000 0.000 0.275 41 L C -0.353 176.583 176.870 0.111 0.000 1.036 41 L CA -1.069 53.833 54.840 0.103 0.000 0.807 41 L CB 1.766 43.859 42.059 0.057 0.000 1.231 41 L HN 0.796 nan 8.230 nan 0.000 0.438 42 V N 1.229 121.187 119.914 0.073 0.000 2.711 42 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 42 V C -0.455 175.670 176.094 0.052 0.000 1.097 42 V CA -0.492 61.853 62.300 0.075 0.000 0.906 42 V CB 1.888 33.755 31.823 0.073 0.000 1.015 42 V HN 0.821 nan 8.190 nan 0.000 0.427 43 A N 4.924 127.773 122.820 0.048 0.000 2.671 43 A HA 0.574 4.894 4.320 -0.000 0.000 0.306 43 A C 0.181 177.786 177.584 0.036 0.000 1.473 43 A CA -0.039 52.017 52.037 0.032 0.000 1.155 43 A CB -0.344 18.672 19.000 0.027 0.000 1.123 43 A HN 0.980 nan 8.150 nan 0.000 0.545 44 E N 1.436 121.660 120.200 0.041 0.000 2.285 44 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 44 E C -0.572 176.041 176.600 0.021 0.000 1.011 44 E CA -0.795 55.631 56.400 0.044 0.000 0.873 44 E CB 1.041 30.789 29.700 0.080 0.000 1.229 44 E HN 0.724 nan 8.360 nan 0.000 0.422 45 N N -0.902 117.791 118.700 -0.013 0.000 3.185 45 N HA 0.013 4.753 4.740 -0.000 0.000 0.238 45 N C -0.412 174.993 175.510 -0.175 0.000 1.451 45 N CA -0.289 52.727 53.050 -0.055 0.000 0.888 45 N CB 1.608 40.074 38.487 -0.035 0.000 1.413 45 N HN 0.355 nan 8.380 nan 0.000 0.511 46 T N 0.164 114.612 114.554 -0.178 0.000 3.098 46 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 46 T C 0.945 175.533 174.700 -0.187 0.000 1.145 46 T CA 0.761 62.702 62.100 -0.264 0.000 1.092 46 T CB -0.417 68.370 68.868 -0.135 0.000 0.908 46 T HN 0.525 nan 8.240 nan 0.000 0.526 47 C N 1.302 120.530 119.300 -0.121 0.000 3.000 47 C HA 0.668 5.128 4.460 -0.000 0.000 0.286 47 C C 1.288 176.244 174.990 -0.056 0.000 1.343 47 C CA -0.371 58.603 59.018 -0.073 0.000 1.742 47 C CB -1.168 26.546 27.740 -0.044 0.000 2.200 47 C HN 0.776 nan 8.230 nan 0.000 0.621 48 G N 0.359 109.115 108.800 -0.073 0.000 2.384 48 G HA2 0.065 4.025 3.960 -0.000 0.000 0.668 48 G HA3 0.065 4.025 3.960 -0.000 0.000 0.668 48 G C -1.066 173.829 174.900 -0.009 0.000 1.280 48 G CA -0.566 44.516 45.100 -0.029 0.000 0.992 48 G HN 0.099 nan 8.290 nan 0.000 0.512 49 V N 1.151 121.074 119.914 0.015 0.000 2.461 49 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 49 V C 1.216 177.323 176.094 0.022 0.000 1.047 49 V CA 0.474 62.790 62.300 0.027 0.000 0.955 49 V CB 1.318 33.164 31.823 0.038 0.000 0.988 49 V HN 0.790 nan 8.190 nan 0.000 0.471 50 Q N 2.608 122.422 119.800 0.024 0.000 2.165 50 Q HA 0.156 4.496 4.340 -0.000 0.000 0.197 50 Q C 0.696 176.715 176.000 0.032 0.000 0.952 50 Q CA 0.866 56.682 55.803 0.022 0.000 0.848 50 Q CB 0.403 29.152 28.738 0.019 0.000 0.931 50 Q HN 0.969 nan 8.270 nan 0.000 0.470 51 S N -2.246 113.480 115.700 0.043 0.000 2.595 51 S HA 0.633 5.102 4.470 -0.000 0.000 0.270 51 S C -1.319 173.326 174.600 0.075 0.000 1.145 51 S CA -1.085 57.148 58.200 0.056 0.000 0.825 51 S CB 1.060 64.299 63.200 0.064 0.000 1.107 51 S HN -0.127 nan 8.310 nan 0.000 0.461 52 V N 1.891 121.855 119.914 0.084 0.000 2.604 52 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 52 V C -1.539 174.645 176.094 0.150 0.000 1.043 52 V CA -0.616 61.745 62.300 0.103 0.000 0.888 52 V CB 1.681 33.546 31.823 0.069 0.000 0.995 52 V HN 0.920 nan 8.190 nan 0.000 0.429 53 Y N 4.610 124.922 120.300 0.021 0.000 2.328 53 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 53 Y C 0.333 176.248 175.900 0.024 0.000 0.958 53 Y CA -0.592 57.519 58.100 0.018 0.000 1.167 53 Y CB 1.077 39.546 38.460 0.015 0.000 1.151 53 Y HN 0.685 nan 8.280 nan 0.000 0.470 54 R N 5.711 126.148 120.500 -0.105 0.000 2.539 54 R HA 0.406 4.746 4.340 -0.000 0.000 0.275 54 R C -1.289 175.019 176.300 0.013 0.000 1.077 54 R CA -0.233 55.844 56.100 -0.038 0.000 1.097 54 R CB 0.465 30.713 30.300 -0.087 0.000 1.018 54 R HN 0.643 nan 8.270 nan 0.000 0.483 55 I N 2.609 123.233 120.570 0.089 0.000 2.569 55 I HA 0.236 4.405 4.170 -0.000 0.000 0.296 55 I C -0.047 176.136 176.117 0.110 0.000 1.028 55 I CA -0.889 60.493 61.300 0.138 0.000 1.082 55 I CB 1.799 39.927 38.000 0.213 0.000 1.264 55 I HN 0.668 nan 8.210 nan 0.000 0.429 56 E N 6.149 126.420 120.200 0.118 0.000 2.366 56 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 56 E C -1.617 175.067 176.600 0.139 0.000 1.015 56 E CA -1.402 55.062 56.400 0.107 0.000 0.906 56 E CB 0.763 30.525 29.700 0.102 0.000 0.979 56 E HN 0.268 nan 8.360 nan 0.000 0.443 57 P HA -0.189 nan 4.420 nan 0.000 0.217 57 P C 0.596 177.949 177.300 0.088 0.000 1.151 57 P CA 1.237 64.385 63.100 0.080 0.000 0.849 57 P CB 0.349 32.081 31.700 0.054 0.000 0.787 58 D N -2.204 118.256 120.400 0.100 0.000 2.149 58 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 58 D C 1.512 177.893 176.300 0.134 0.000 0.990 58 D CA 0.920 54.981 54.000 0.102 0.000 0.839 58 D CB -0.793 40.068 40.800 0.103 0.000 0.948 58 D HN 0.111 nan 8.370 nan 0.000 0.460 59 F N 0.518 120.492 119.950 0.039 0.000 2.259 59 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 59 F C 2.014 177.842 175.800 0.048 0.000 1.088 59 F CA 0.606 58.632 58.000 0.043 0.000 1.358 59 F CB -0.224 38.804 39.000 0.046 0.000 1.040 59 F HN -0.191 nan 8.300 nan 0.000 0.505 60 V N 0.512 120.438 119.914 0.019 0.000 2.261 60 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 60 V C 2.780 178.823 176.094 -0.085 0.000 1.047 60 V CA 1.885 64.158 62.300 -0.044 0.000 1.015 60 V CB -1.699 30.149 31.823 0.043 0.000 0.642 60 V HN 0.416 nan 8.190 nan 0.000 0.446 61 A N 0.120 122.926 122.820 -0.024 0.000 1.908 61 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 61 A C 2.442 179.997 177.584 -0.049 0.000 1.181 61 A CA 2.423 54.457 52.037 -0.005 0.000 0.627 61 A CB -0.921 18.093 19.000 0.023 0.000 0.818 61 A HN 0.615 nan 8.150 nan 0.000 0.445 62 A N -0.925 121.826 122.820 -0.115 0.000 1.908 62 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 62 A C 2.135 179.570 177.584 -0.247 0.000 1.181 62 A CA 1.776 53.719 52.037 -0.158 0.000 0.627 62 A CB -0.579 18.321 19.000 -0.168 0.000 0.818 62 A HN 0.677 nan 8.150 nan 0.000 0.445 63 Q N -0.823 118.730 119.800 -0.412 0.000 2.050 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 63 Q C 2.006 177.912 176.000 -0.156 0.000 0.980 63 Q CA 1.149 56.750 55.803 -0.338 0.000 0.840 63 Q CB -0.265 28.250 28.738 -0.371 0.000 0.898 63 Q HN 0.487 nan 8.270 nan 0.000 0.424 64 L N 1.333 122.514 121.223 -0.070 0.000 2.012 64 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 64 L C 1.872 178.801 176.870 0.098 0.000 1.073 64 L CA 1.824 56.701 54.840 0.060 0.000 0.748 64 L CB -1.323 40.853 42.059 0.194 0.000 0.891 64 L HN 0.284 nan 8.230 nan 0.000 0.431 65 D N -0.672 119.777 120.400 0.081 0.000 2.117 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 65 D C 2.273 178.586 176.300 0.021 0.000 0.987 65 D CA 1.200 55.258 54.000 0.097 0.000 0.829 65 D CB 0.133 40.984 40.800 0.086 0.000 0.961 65 D HN 0.204 nan 8.370 nan 0.000 0.460 66 S N 0.041 115.720 115.700 -0.035 0.000 2.400 66 S HA -0.105 4.364 4.470 -0.000 0.000 0.232 66 S C 2.240 176.795 174.600 -0.075 0.000 1.025 66 S CA 0.561 58.732 58.200 -0.047 0.000 0.993 66 S CB 0.005 63.164 63.200 -0.067 0.000 0.808 66 S HN 0.103 nan 8.310 nan 0.000 0.478 67 V N 0.278 120.109 119.914 -0.138 0.000 2.300 67 V HA 0.006 4.126 4.120 -0.000 0.000 0.241 67 V C 1.758 177.684 176.094 -0.279 0.000 1.034 67 V CA 1.311 63.464 62.300 -0.245 0.000 1.021 67 V CB -0.746 30.831 31.823 -0.411 0.000 0.662 67 V HN 0.384 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 -0.101 4.426 4.527 0.000 0.000 0.300 68 F C 2.492 178.098 175.800 -0.324 0.000 1.090 68 F CA 1.317 59.075 58.000 -0.403 0.000 1.427 68 F CB -0.657 37.802 39.000 -0.901 0.000 1.070 68 F HN 0.289 nan 8.300 nan 0.000 0.549 69 S N -2.168 113.530 115.700 -0.003 0.000 2.593 69 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 69 S C 1.132 175.744 174.600 0.019 0.000 0.966 69 S CA 0.781 59.008 58.200 0.046 0.000 0.914 69 S CB -0.014 63.226 63.200 0.067 0.000 0.776 69 S HN 0.395 nan 8.310 nan 0.000 0.523 70 D N -0.228 120.163 120.400 -0.015 0.000 2.097 70 D HA 0.182 4.822 4.640 -0.000 0.000 0.325 70 D C -0.482 175.794 176.300 -0.041 0.000 1.087 70 D CA 0.251 54.237 54.000 -0.023 0.000 0.917 70 D CB 0.953 41.736 40.800 -0.028 0.000 1.784 70 D HN 0.203 nan 8.370 nan 0.000 0.532 71 V N 2.263 122.137 119.914 -0.067 0.000 2.459 71 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 71 V C 0.054 176.114 176.094 -0.056 0.000 1.029 71 V CA -0.953 61.300 62.300 -0.078 0.000 0.874 71 V CB 1.631 33.396 31.823 -0.097 0.000 0.985 71 V HN 0.069 nan 8.190 nan 0.000 0.438 72 R N 4.704 125.182 120.500 -0.036 0.000 2.370 72 R HA 0.282 4.622 4.340 -0.000 0.000 0.309 72 R C -0.969 175.329 176.300 -0.003 0.000 1.059 72 R CA -0.397 55.705 56.100 0.004 0.000 0.981 72 R CB 0.290 30.588 30.300 -0.004 0.000 0.972 72 R HN 0.528 nan 8.270 nan 0.000 0.437 73 I N 5.359 125.958 120.570 0.049 0.000 2.312 73 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 73 I C 0.568 176.720 176.117 0.059 0.000 1.008 73 I CA -0.258 61.065 61.300 0.038 0.000 1.226 73 I CB 1.455 39.510 38.000 0.091 0.000 1.371 73 I HN 0.689 nan 8.210 nan 0.000 0.468 74 D N 3.783 124.183 120.400 -0.001 0.000 2.301 74 D HA 0.036 4.676 4.640 -0.000 0.000 0.206 74 D C 0.358 176.651 176.300 -0.011 0.000 0.979 74 D CA 1.004 54.999 54.000 -0.008 0.000 0.874 74 D CB 0.883 41.660 40.800 -0.040 0.000 0.968 74 D HN 0.545 nan 8.370 nan 0.000 0.510 75 T N -1.126 113.403 114.554 -0.041 0.000 2.923 75 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 75 T C -0.521 174.166 174.700 -0.021 0.000 1.183 75 T CA -0.743 61.341 62.100 -0.027 0.000 1.020 75 T CB 2.541 71.360 68.868 -0.082 0.000 1.165 75 T HN -0.305 nan 8.240 nan 0.000 0.482 76 T N 2.163 116.757 114.554 0.066 0.000 2.916 76 T HA 0.646 4.996 4.350 -0.000 0.000 0.298 76 T C -1.184 173.608 174.700 0.152 0.000 1.031 76 T CA -0.895 61.270 62.100 0.108 0.000 0.993 76 T CB 1.888 70.852 68.868 0.161 0.000 1.045 76 T HN 0.653 nan 8.240 nan 0.000 0.454 77 K N 3.612 124.130 120.400 0.198 0.000 2.345 77 K HA 0.572 4.891 4.320 -0.000 0.000 0.255 77 K C -1.441 175.242 176.600 0.139 0.000 0.934 77 K CA -0.680 55.722 56.287 0.192 0.000 0.801 77 K CB 1.132 33.800 32.500 0.279 0.000 1.137 77 K HN 0.640 nan 8.250 nan 0.000 0.424 78 I N 3.348 123.975 120.570 0.095 0.000 2.406 78 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 78 I C 0.741 176.886 176.117 0.047 0.000 0.999 78 I CA -0.686 60.657 61.300 0.072 0.000 1.124 78 I CB 2.096 40.135 38.000 0.065 0.000 1.289 78 I HN 0.828 nan 8.210 nan 0.000 0.441 79 G N 5.203 114.026 108.800 0.039 0.000 3.410 79 G HA2 0.339 4.299 3.960 -0.000 0.000 0.189 79 G HA3 0.339 4.299 3.960 -0.000 0.000 0.189 79 G C -0.124 174.791 174.900 0.025 0.000 1.404 79 G CA -0.681 44.433 45.100 0.023 0.000 0.898 79 G HN 0.498 nan 8.290 nan 0.000 0.650 80 M N 1.173 120.788 119.600 0.025 0.000 2.290 80 M HA 0.147 4.627 4.480 -0.000 0.000 0.356 80 M C 0.124 176.445 176.300 0.036 0.000 1.448 80 M CA 0.374 55.692 55.300 0.030 0.000 0.993 80 M CB 0.293 32.913 32.600 0.034 0.000 1.934 80 M HN 0.349 nan 8.290 nan 0.000 0.461 81 L N 4.847 126.090 121.223 0.033 0.000 2.672 81 L HA 0.245 4.585 4.340 -0.000 0.000 0.236 81 L C 1.620 178.511 176.870 0.035 0.000 1.092 81 L CA 0.594 55.455 54.840 0.035 0.000 0.887 81 L CB -0.217 41.860 42.059 0.029 0.000 1.168 81 L HN 1.090 nan 8.230 nan 0.000 0.502 82 A N 0.966 123.806 122.820 0.033 0.000 1.283 82 A HA -0.335 3.985 4.320 -0.000 0.000 0.229 82 A C 0.660 178.259 177.584 0.024 0.000 0.488 82 A CA 2.167 54.223 52.037 0.031 0.000 1.094 82 A CB -1.207 17.816 19.000 0.039 0.000 1.470 82 A HN 0.561 nan 8.150 nan 0.000 0.723 83 E N -2.468 117.747 120.200 0.025 0.000 2.433 83 E HA 0.669 5.019 4.350 -0.000 0.000 0.273 83 E C 0.531 177.143 176.600 0.019 0.000 0.950 83 E CA -0.028 56.384 56.400 0.019 0.000 0.796 83 E CB 0.695 30.406 29.700 0.017 0.000 1.330 83 E HN 0.230 nan 8.360 nan 0.000 0.455 84 T N 0.532 115.095 114.554 0.014 0.000 2.653 84 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 84 T C 0.975 175.684 174.700 0.015 0.000 1.035 84 T CA 2.085 64.192 62.100 0.012 0.000 1.154 84 T CB -0.467 68.406 68.868 0.008 0.000 0.862 84 T HN 0.461 nan 8.240 nan 0.000 0.441 85 D N 0.752 121.163 120.400 0.017 0.000 2.144 85 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 85 D C 2.108 178.424 176.300 0.027 0.000 0.984 85 D CA 0.830 54.843 54.000 0.021 0.000 0.834 85 D CB -0.130 40.684 40.800 0.023 0.000 0.955 85 D HN 0.300 nan 8.370 nan 0.000 0.465 86 I N 1.155 121.744 120.570 0.031 0.000 2.163 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 86 I C 2.744 178.880 176.117 0.033 0.000 1.081 86 I CA 0.608 61.931 61.300 0.037 0.000 1.353 86 I CB -1.303 36.722 38.000 0.043 0.000 1.054 86 I HN -0.106 nan 8.210 nan 0.000 0.407 87 V N 1.166 121.096 119.914 0.027 0.000 2.282 87 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 87 V C 2.664 178.769 176.094 0.018 0.000 1.057 87 V CA 2.287 64.600 62.300 0.022 0.000 1.032 87 V CB -0.784 31.048 31.823 0.015 0.000 0.645 87 V HN 0.369 nan 8.190 nan 0.000 0.447 88 E N 0.687 120.896 120.200 0.015 0.000 2.051 88 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 88 E C 2.144 178.750 176.600 0.010 0.000 0.991 88 E CA 1.767 58.172 56.400 0.009 0.000 0.799 88 E CB -0.606 29.098 29.700 0.008 0.000 0.748 88 E HN 0.501 nan 8.360 nan 0.000 0.449 89 A N 0.102 122.934 122.820 0.019 0.000 1.908 89 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 89 A C 2.530 180.132 177.584 0.030 0.000 1.181 89 A CA 1.755 53.807 52.037 0.024 0.000 0.627 89 A CB -0.827 18.193 19.000 0.033 0.000 0.818 89 A HN 0.207 nan 8.150 nan 0.000 0.445 90 V N -0.199 119.738 119.914 0.038 0.000 2.261 90 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 90 V C 3.088 179.200 176.094 0.029 0.000 1.047 90 V CA 1.969 64.300 62.300 0.052 0.000 1.015 90 V CB -1.324 30.534 31.823 0.057 0.000 0.642 90 V HN 0.621 nan 8.190 nan 0.000 0.446 91 A N -0.529 122.299 122.820 0.013 0.000 1.917 91 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 91 A C 2.313 179.878 177.584 -0.031 0.000 1.182 91 A CA 2.067 54.100 52.037 -0.006 0.000 0.633 91 A CB -0.562 18.434 19.000 -0.006 0.000 0.819 91 A HN 0.530 nan 8.150 nan 0.000 0.448 92 E N -0.008 120.175 120.200 -0.028 0.000 2.038 92 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 92 E C 2.223 178.770 176.600 -0.088 0.000 1.000 92 E CA 1.149 57.517 56.400 -0.053 0.000 0.803 92 E CB -0.250 29.429 29.700 -0.034 0.000 0.750 92 E HN 0.428 nan 8.360 nan 0.000 0.448 93 R N 0.145 120.614 120.500 -0.050 0.000 2.096 93 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 93 R C 2.454 178.648 176.300 -0.177 0.000 1.127 93 R CA 0.440 56.507 56.100 -0.055 0.000 0.968 93 R CB -0.959 29.387 30.300 0.076 0.000 0.861 93 R HN 0.201 nan 8.270 nan 0.000 0.440 94 L N 1.408 122.546 121.223 -0.141 0.000 2.042 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 94 L C 2.589 179.344 176.870 -0.190 0.000 1.076 94 L CA 1.680 56.420 54.840 -0.167 0.000 0.749 94 L CB -0.825 41.202 42.059 -0.053 0.000 0.893 94 L HN 0.248 nan 8.230 nan 0.000 0.432 95 Q N -0.841 118.855 119.800 -0.173 0.000 2.083 95 Q HA -0.218 4.122 4.340 -0.000 0.000 0.198 95 Q C 2.443 178.220 176.000 -0.371 0.000 0.969 95 Q CA 1.307 56.991 55.803 -0.199 0.000 0.838 95 Q CB -0.010 28.648 28.738 -0.134 0.000 0.900 95 Q HN 0.374 nan 8.270 nan 0.000 0.436 96 R N -0.623 119.638 120.500 -0.399 0.000 2.081 96 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 96 R C 1.149 176.967 176.300 -0.803 0.000 1.131 96 R CA 1.502 57.259 56.100 -0.571 0.000 0.960 96 R CB -0.094 29.868 30.300 -0.564 0.000 0.856 96 R HN 0.425 nan 8.270 nan 0.000 0.436 97 H N -0.177 118.598 119.070 -0.491 0.000 2.538 97 H HA 0.048 4.604 4.556 -0.000 0.000 0.286 97 H C -0.450 174.714 175.328 -0.274 0.000 1.035 97 H CA 0.342 56.144 56.048 -0.409 0.000 1.169 97 H CB -0.198 29.219 29.762 -0.574 0.000 1.417 97 H HN 0.443 nan 8.280 nan 0.000 0.567 98 H N -1.031 117.992 119.070 -0.079 0.000 2.527 98 H HA -0.132 4.424 4.556 -0.000 0.000 0.321 98 H C -0.172 175.141 175.328 -0.026 0.000 1.092 98 H CA 0.103 56.125 56.048 -0.043 0.000 1.118 98 H CB -2.114 27.634 29.762 -0.023 0.000 1.536 98 H HN 0.046 nan 8.280 nan 0.000 0.407 99 V N 1.905 121.815 119.914 -0.007 0.000 2.508 99 V HA 0.193 4.313 4.120 -0.000 0.000 0.281 99 V C 1.074 177.210 176.094 0.070 0.000 1.041 99 V CA -0.091 62.223 62.300 0.024 0.000 1.016 99 V CB 0.852 32.651 31.823 -0.040 0.000 0.984 99 V HN 0.496 nan 8.190 nan 0.000 0.478 100 R N 3.794 124.350 120.500 0.093 0.000 2.923 100 R HA 0.485 4.825 4.340 -0.000 0.000 0.252 100 R C -0.203 176.166 176.300 0.114 0.000 1.130 100 R CA -0.851 55.307 56.100 0.097 0.000 1.043 100 R CB 0.422 30.771 30.300 0.081 0.000 1.205 100 R HN 0.650 nan 8.270 nan 0.000 0.495 101 N N -0.994 117.793 118.700 0.146 0.000 2.758 101 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 101 N C -0.990 174.650 175.510 0.216 0.000 1.076 101 N CA 0.747 53.915 53.050 0.196 0.000 0.696 101 N CB -1.409 37.137 38.487 0.098 0.000 0.979 101 N HN 0.438 nan 8.380 nan 0.000 0.550 102 V N 1.104 121.133 119.914 0.192 0.000 2.408 102 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 102 V C 0.795 176.970 176.094 0.135 0.000 1.047 102 V CA -0.470 61.920 62.300 0.151 0.000 0.937 102 V CB 1.669 33.557 31.823 0.109 0.000 0.999 102 V HN 0.021 nan 8.190 nan 0.000 0.472 103 V N 7.014 127.007 119.914 0.131 0.000 2.370 103 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 103 V C -0.218 175.901 176.094 0.041 0.000 1.029 103 V CA -0.520 61.819 62.300 0.064 0.000 0.870 103 V CB 1.545 33.432 31.823 0.107 0.000 0.984 103 V HN 0.652 nan 8.190 nan 0.000 0.451 104 L N 5.197 126.417 121.223 -0.004 0.000 2.294 104 L HA 0.612 4.952 4.340 -0.000 0.000 0.283 104 L C -0.302 176.559 176.870 -0.015 0.000 1.015 104 L CA 0.025 54.866 54.840 0.002 0.000 0.831 104 L CB 1.198 43.255 42.059 -0.003 0.000 1.217 104 L HN 0.657 nan 8.230 nan 0.000 0.420 105 D N 2.130 122.530 120.400 -0.001 0.000 2.329 105 D HA 0.309 4.949 4.640 -0.000 0.000 0.246 105 D C -0.377 175.919 176.300 -0.008 0.000 1.111 105 D CA 0.013 54.008 54.000 -0.008 0.000 0.941 105 D CB 1.421 42.220 40.800 -0.001 0.000 1.169 105 D HN 0.603 nan 8.370 nan 0.000 0.441 106 T N -0.128 114.419 114.554 -0.011 0.000 3.145 106 T HA 0.351 4.701 4.350 -0.000 0.000 0.362 106 T C 0.007 174.705 174.700 -0.003 0.000 1.340 106 T CA -0.852 61.242 62.100 -0.010 0.000 1.069 106 T CB 0.007 68.864 68.868 -0.020 0.000 1.129 106 T HN 0.078 nan 8.240 nan 0.000 0.585 107 V N 5.807 125.723 119.914 0.004 0.000 2.153 107 V HA 0.239 4.359 4.120 -0.000 0.000 0.250 107 V C 0.906 177.006 176.094 0.011 0.000 1.334 107 V CA -0.196 62.110 62.300 0.009 0.000 1.249 107 V CB -0.914 30.917 31.823 0.013 0.000 1.371 107 V HN 0.992 nan 8.190 nan 0.000 0.498 108 M N 2.857 122.462 119.600 0.009 0.000 3.101 108 M HA 0.620 5.100 4.480 -0.000 0.000 0.307 108 M C -0.947 175.360 176.300 0.012 0.000 1.315 108 M CA 0.035 55.341 55.300 0.009 0.000 0.734 108 M CB 0.963 33.564 32.600 0.002 0.000 1.392 108 M HN 0.412 nan 8.290 nan 0.000 0.496 109 L N 0.295 121.529 121.223 0.018 0.000 2.977 109 L HA 1.014 5.354 4.340 -0.000 0.000 0.231 109 L C -1.919 174.967 176.870 0.026 0.000 0.924 109 L CA 0.260 55.113 54.840 0.022 0.000 1.378 109 L CB 1.060 43.133 42.059 0.023 0.000 1.604 109 L HN 0.448 nan 8.230 nan 0.000 0.447 110 A N -1.416 121.423 122.820 0.031 0.000 2.590 110 A HA 0.594 4.914 4.320 -0.000 0.000 0.296 110 A C -0.060 177.551 177.584 0.045 0.000 1.050 110 A CA 0.258 52.318 52.037 0.038 0.000 0.697 110 A CB 0.521 19.542 19.000 0.035 0.000 1.277 110 A HN 0.913 nan 8.150 nan 0.000 0.411 111 K N 0.679 121.116 120.400 0.061 0.000 2.001 111 K HA 0.001 4.321 4.320 -0.000 0.000 0.214 111 K C 2.304 178.936 176.600 0.053 0.000 1.050 111 K CA 3.146 59.480 56.287 0.077 0.000 0.934 111 K CB -1.521 31.056 32.500 0.130 0.000 0.718 111 K HN 2.220 nan 8.250 nan 0.000 0.443 112 S N -0.027 115.699 115.700 0.043 0.000 2.500 112 S HA 0.396 4.866 4.470 -0.000 0.000 0.239 112 S C 1.385 176.000 174.600 0.025 0.000 0.989 112 S CA 1.257 59.474 58.200 0.027 0.000 0.951 112 S CB -0.789 62.424 63.200 0.022 0.000 0.759 112 S HN 1.984 nan 8.310 nan 0.000 0.523 113 G N -1.308 107.510 108.800 0.030 0.000 3.421 113 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 -0.698 174.216 174.900 0.024 0.000 1.056 113 G CA 0.113 45.229 45.100 0.026 0.000 0.891 113 G HN 1.661 nan 8.290 nan 0.000 0.514 114 D N 2.823 123.237 120.400 0.024 0.000 2.194 114 D HA 0.526 5.166 4.640 -0.000 0.000 0.136 114 D C -3.041 173.271 176.300 0.021 0.000 0.961 114 D CA -0.248 53.764 54.000 0.021 0.000 1.080 114 D CB 0.500 41.312 40.800 0.021 0.000 3.935 114 D HN 0.565 nan 8.370 nan 0.000 0.561 115 P HA 0.235 nan 4.420 nan 0.000 0.258 115 P C 0.794 178.103 177.300 0.016 0.000 1.563 115 P CA -0.110 63.000 63.100 0.017 0.000 1.241 115 P CB 0.019 31.728 31.700 0.016 0.000 1.811 116 L N 2.605 123.838 121.223 0.018 0.000 3.062 116 L HA -0.041 4.299 4.340 -0.000 0.000 0.264 116 L C 0.178 177.057 176.870 0.014 0.000 1.242 116 L CA 0.054 54.904 54.840 0.018 0.000 1.072 116 L CB -0.735 41.337 42.059 0.022 0.000 1.420 116 L HN 0.247 nan 8.230 nan 0.000 0.412 117 L N -2.170 119.060 121.223 0.011 0.000 2.287 117 L HA 0.344 4.684 4.340 -0.000 0.000 0.280 117 L C 0.512 177.387 176.870 0.007 0.000 1.055 117 L CA -0.194 54.651 54.840 0.008 0.000 0.863 117 L CB 0.631 42.694 42.059 0.006 0.000 1.245 117 L HN -0.121 nan 8.230 nan 0.000 0.432 118 S N 5.086 120.790 115.700 0.007 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 -0.837 57.367 58.200 0.006 0.000 1.078 118 S CB 0.510 63.715 63.200 0.007 0.000 0.916 118 S HN 0.646 nan 8.310 nan 0.000 0.495 119 P HA -0.132 nan 4.420 nan 0.000 0.218 119 P C 1.336 178.636 177.300 -0.000 0.000 1.146 119 P CA 1.063 64.163 63.100 0.001 0.000 0.813 119 P CB 0.100 31.800 31.700 0.001 0.000 0.778 120 S N -0.950 114.750 115.700 0.001 0.000 2.414 120 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 120 S C 2.056 176.657 174.600 0.002 0.000 1.022 120 S CA 0.821 59.022 58.200 0.001 0.000 0.958 120 S CB -0.720 62.481 63.200 0.002 0.000 0.797 120 S HN 0.134 nan 8.310 nan 0.000 0.493 121 A N 1.791 124.613 122.820 0.003 0.000 1.873 121 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 121 A C 2.030 179.615 177.584 0.002 0.000 1.186 121 A CA 1.293 53.332 52.037 0.005 0.000 0.616 121 A CB -0.791 18.214 19.000 0.007 0.000 0.823 121 A HN 0.586 nan 8.150 nan 0.000 0.442 122 I N -0.515 120.055 120.570 -0.000 0.000 2.208 122 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 122 I C 2.593 178.706 176.117 -0.007 0.000 1.097 122 I CA 1.913 63.210 61.300 -0.004 0.000 1.363 122 I CB -0.405 37.591 38.000 -0.006 0.000 1.051 122 I HN 0.539 nan 8.210 nan 0.000 0.413 123 E N 0.608 120.805 120.200 -0.006 0.000 2.072 123 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 123 E C 2.068 178.664 176.600 -0.006 0.000 0.985 123 E CA 1.756 58.151 56.400 -0.007 0.000 0.801 123 E CB 0.107 29.804 29.700 -0.006 0.000 0.750 123 E HN 0.400 nan 8.360 nan 0.000 0.452 124 T N 1.641 116.193 114.554 -0.003 0.000 2.821 124 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 124 T C 1.844 176.542 174.700 -0.003 0.000 1.046 124 T CA 0.866 62.965 62.100 -0.002 0.000 1.139 124 T CB -0.174 68.694 68.868 0.001 0.000 0.871 124 T HN 0.188 nan 8.240 nan 0.000 0.454 125 L N 1.618 122.840 121.223 -0.003 0.000 2.017 125 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 125 L C 2.780 179.646 176.870 -0.008 0.000 1.073 125 L CA 1.586 56.424 54.840 -0.003 0.000 0.745 125 L CB -0.223 41.834 42.059 -0.003 0.000 0.894 125 L HN 0.268 nan 8.230 nan 0.000 0.432 126 R N -1.332 119.161 120.500 -0.012 0.000 2.148 126 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 126 R C 1.703 177.994 176.300 -0.014 0.000 1.103 126 R CA 1.457 57.547 56.100 -0.017 0.000 0.983 126 R CB -0.755 29.533 30.300 -0.020 0.000 0.874 126 R HN 0.263 nan 8.270 nan 0.000 0.451 127 V N 0.693 120.601 119.914 -0.011 0.000 2.685 127 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 127 V C 2.241 178.330 176.094 -0.009 0.000 1.054 127 V CA 1.111 63.405 62.300 -0.010 0.000 1.076 127 V CB -0.290 31.528 31.823 -0.009 0.000 0.725 127 V HN 0.278 nan 8.190 nan 0.000 0.467 128 R N -0.935 119.560 120.500 -0.007 0.000 2.195 128 R HA 0.237 4.577 4.340 -0.000 0.000 0.197 128 R C 1.891 178.188 176.300 -0.006 0.000 0.990 128 R CA 0.455 56.551 56.100 -0.007 0.000 1.048 128 R CB -0.015 30.281 30.300 -0.006 0.000 0.997 128 R HN 0.332 nan 8.270 nan 0.000 0.502 129 L N 0.367 121.588 121.223 -0.003 0.000 2.269 129 L HA 0.086 4.426 4.340 -0.000 0.000 0.200 129 L C 1.852 178.722 176.870 -0.000 0.000 1.069 129 L CA 1.014 55.855 54.840 0.001 0.000 0.804 129 L CB -0.450 41.612 42.059 0.006 0.000 0.987 129 L HN -0.066 nan 8.230 nan 0.000 0.468 130 L N 0.723 121.943 121.223 -0.006 0.000 2.064 130 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 130 L C -0.665 176.202 176.870 -0.005 0.000 1.077 130 L CA 2.278 57.111 54.840 -0.011 0.000 0.766 130 L CB -2.091 39.957 42.059 -0.019 0.000 0.890 130 L HN 0.213 nan 8.230 nan 0.000 0.435 131 P HA -0.107 nan 4.420 nan 0.000 0.239 131 P C 0.730 178.037 177.300 0.012 0.000 1.184 131 P CA 1.011 64.113 63.100 0.003 0.000 0.760 131 P CB 0.006 31.706 31.700 0.000 0.000 0.884 132 Q N -1.345 118.463 119.800 0.013 0.000 2.127 132 Q HA 0.152 4.492 4.340 -0.000 0.000 0.222 132 Q C 0.243 176.265 176.000 0.037 0.000 0.794 132 Q CA -0.055 55.761 55.803 0.023 0.000 1.010 132 Q CB 1.115 29.860 28.738 0.011 0.000 1.170 132 Q HN 0.136 nan 8.270 nan 0.000 0.479 133 V N -1.953 117.979 119.914 0.030 0.000 2.539 133 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 133 V C 0.770 176.893 176.094 0.049 0.000 1.045 133 V CA -0.202 62.119 62.300 0.035 0.000 0.945 133 V CB 2.006 33.831 31.823 0.004 0.000 0.993 133 V HN 0.010 nan 8.190 nan 0.000 0.464 134 S N 3.713 119.468 115.700 0.092 0.000 2.406 134 S HA 0.278 4.747 4.470 -0.000 0.000 0.224 134 S C 0.244 174.813 174.600 -0.051 0.000 1.030 134 S CA 0.846 59.148 58.200 0.169 0.000 0.958 134 S CB -0.182 63.269 63.200 0.418 0.000 0.811 134 S HN 0.815 nan 8.310 nan 0.000 0.489 135 L N 0.541 121.638 121.223 -0.211 0.000 2.464 135 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 135 L C -1.419 175.293 176.870 -0.263 0.000 0.965 135 L CA -0.463 54.087 54.840 -0.483 0.000 0.833 135 L CB 1.808 43.158 42.059 -1.181 0.000 1.296 135 L HN 0.136 nan 8.230 nan 0.000 0.405 136 I N 3.185 123.631 120.570 -0.206 0.000 2.493 136 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 136 I C -0.279 175.768 176.117 -0.118 0.000 0.998 136 I CA -0.156 61.070 61.300 -0.124 0.000 1.137 136 I CB 2.092 40.039 38.000 -0.088 0.000 1.310 136 I HN 0.842 nan 8.210 nan 0.000 0.445 137 T N 4.436 118.940 114.554 -0.083 0.000 3.444 137 T HA 0.507 4.857 4.350 -0.000 0.000 0.265 137 T C -2.669 172.010 174.700 -0.035 0.000 1.537 137 T CA -1.560 60.503 62.100 -0.061 0.000 1.530 137 T CB 0.228 69.060 68.868 -0.060 0.000 0.958 137 T HN 0.334 nan 8.240 nan 0.000 0.684 138 P HA 0.366 nan 4.420 nan 0.000 0.281 138 P C -0.579 176.712 177.300 -0.014 0.000 1.264 138 P CA -0.528 62.554 63.100 -0.029 0.000 0.824 138 P CB 1.321 32.993 31.700 -0.047 0.000 1.092 139 N N 0.955 119.646 118.700 -0.015 0.000 2.566 139 N HA 0.122 4.862 4.740 -0.000 0.000 0.299 139 N C 1.053 176.534 175.510 -0.048 0.000 1.277 139 N CA -0.551 52.497 53.050 -0.004 0.000 0.965 139 N CB -0.856 37.638 38.487 0.012 0.000 1.142 139 N HN 0.048 nan 8.380 nan 0.000 0.596 140 L N -0.308 120.874 121.223 -0.068 0.000 1.994 140 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 140 L C -0.775 175.866 176.870 -0.381 0.000 1.071 140 L CA 1.989 56.686 54.840 -0.238 0.000 0.745 140 L CB -1.916 39.975 42.059 -0.280 0.000 0.892 140 L HN 0.586 nan 8.230 nan 0.000 0.431 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.423 178.665 177.300 -0.096 0.000 1.153 141 P CA 1.348 64.365 63.100 -0.138 0.000 0.853 141 P CB 0.068 31.793 31.700 0.041 0.000 0.788 142 E N -0.540 119.618 120.200 -0.070 0.000 2.051 142 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 142 E C 2.151 178.707 176.600 -0.073 0.000 0.991 142 E CA 1.294 57.663 56.400 -0.052 0.000 0.799 142 E CB -0.682 28.996 29.700 -0.035 0.000 0.748 142 E HN 0.117 nan 8.360 nan 0.000 0.449 143 A N 1.373 124.133 122.820 -0.099 0.000 1.908 143 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 143 A C 2.388 179.905 177.584 -0.111 0.000 1.181 143 A CA 1.886 53.857 52.037 -0.110 0.000 0.627 143 A CB -0.832 18.090 19.000 -0.129 0.000 0.818 143 A HN 0.311 nan 8.150 nan 0.000 0.445 144 A N -0.167 122.573 122.820 -0.133 0.000 1.877 144 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 144 A C 2.540 180.087 177.584 -0.062 0.000 1.186 144 A CA 2.272 54.247 52.037 -0.103 0.000 0.620 144 A CB -1.126 17.804 19.000 -0.117 0.000 0.822 144 A HN 1.137 nan 8.150 nan 0.000 0.443 145 A N -0.337 122.452 122.820 -0.052 0.000 1.908 145 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 145 A C 2.174 179.738 177.584 -0.033 0.000 1.181 145 A CA 1.556 53.575 52.037 -0.031 0.000 0.627 145 A CB -0.605 18.382 19.000 -0.021 0.000 0.818 145 A HN 0.486 nan 8.150 nan 0.000 0.445 146 L N -0.985 120.212 121.223 -0.044 0.000 2.093 146 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 146 L C 2.249 179.092 176.870 -0.045 0.000 1.085 146 L CA 0.928 55.742 54.840 -0.043 0.000 0.755 146 L CB -0.369 41.659 42.059 -0.052 0.000 0.904 146 L HN 0.365 nan 8.230 nan 0.000 0.435 147 L N -1.034 120.156 121.223 -0.055 0.000 2.509 147 L HA -0.009 4.331 4.340 -0.000 0.000 0.222 147 L C 0.426 177.272 176.870 -0.039 0.000 1.123 147 L CA -0.002 54.806 54.840 -0.053 0.000 0.856 147 L CB -0.174 41.843 42.059 -0.069 0.000 0.985 147 L HN 0.248 nan 8.230 nan 0.000 0.456 148 D N 0.642 121.022 120.400 -0.033 0.000 2.699 148 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 148 D C -0.207 176.081 176.300 -0.021 0.000 1.136 148 D CA 0.811 54.798 54.000 -0.022 0.000 0.668 148 D CB -0.544 40.245 40.800 -0.018 0.000 1.060 148 D HN 0.387 nan 8.370 nan 0.000 0.429 149 A N 0.079 122.885 122.820 -0.025 0.000 2.485 149 A HA 0.860 5.180 4.320 -0.000 0.000 0.292 149 A C -2.575 175.005 177.584 -0.007 0.000 1.147 149 A CA -1.243 50.782 52.037 -0.020 0.000 0.750 149 A CB 1.252 20.232 19.000 -0.033 0.000 1.331 149 A HN 0.105 nan 8.150 nan 0.000 0.419 150 P HA 0.149 nan 4.420 nan 0.000 0.272 150 P C -0.620 176.718 177.300 0.063 0.000 1.223 150 P CA -0.007 63.115 63.100 0.037 0.000 0.784 150 P CB 0.209 31.929 31.700 0.032 0.000 0.923 151 H N 2.458 121.522 119.070 -0.009 0.000 3.145 151 H HA 0.106 4.662 4.556 -0.000 0.000 0.288 151 H C 0.000 175.324 175.328 -0.006 0.000 0.969 151 H CA -0.257 55.787 56.048 -0.006 0.000 1.444 151 H CB -0.027 29.734 29.762 -0.001 0.000 1.500 151 H HN 0.444 nan 8.280 nan 0.000 0.552 152 A N 6.209 129.098 122.820 0.115 0.000 2.591 152 A HA -0.079 4.241 4.320 -0.000 0.000 0.244 152 A C 1.403 179.109 177.584 0.202 0.000 1.031 152 A CA 0.380 52.484 52.037 0.112 0.000 0.767 152 A CB 0.039 19.051 19.000 0.020 0.000 0.942 152 A HN 0.966 nan 8.150 nan 0.000 0.514 153 R N 0.962 121.523 120.500 0.102 0.000 2.087 153 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 153 R C 1.122 177.454 176.300 0.052 0.000 1.114 153 R CA 1.264 57.404 56.100 0.068 0.000 1.002 153 R CB -0.031 30.290 30.300 0.034 0.000 0.903 153 R HN 0.755 nan 8.270 nan 0.000 0.445 154 T N -0.825 113.750 114.554 0.035 0.000 2.922 154 T HA 0.073 4.423 4.350 -0.000 0.000 0.281 154 T C 0.854 175.562 174.700 0.013 0.000 1.005 154 T CA -0.621 61.493 62.100 0.023 0.000 0.982 154 T CB 1.878 70.751 68.868 0.008 0.000 1.158 154 T HN 0.143 nan 8.240 nan 0.000 0.566 155 E N -0.234 119.966 120.200 0.000 0.000 2.107 155 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 155 E C 1.794 178.338 176.600 -0.094 0.000 0.982 155 E CA 0.879 57.255 56.400 -0.040 0.000 0.809 155 E CB 0.063 29.745 29.700 -0.031 0.000 0.756 155 E HN 0.455 nan 8.360 nan 0.000 0.459 156 Q N 0.740 120.501 119.800 -0.065 0.000 2.061 156 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 156 Q C 1.964 177.929 176.000 -0.058 0.000 0.984 156 Q CA 1.550 57.312 55.803 -0.068 0.000 0.846 156 Q CB -0.199 28.513 28.738 -0.042 0.000 0.902 156 Q HN 0.477 nan 8.270 nan 0.000 0.421 157 E N 0.158 120.335 120.200 -0.039 0.000 2.077 157 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 157 E C 1.962 178.531 176.600 -0.052 0.000 0.989 157 E CA 0.732 57.111 56.400 -0.035 0.000 0.800 157 E CB -0.208 29.485 29.700 -0.012 0.000 0.746 157 E HN 0.230 nan 8.360 nan 0.000 0.452 158 M N 1.122 120.695 119.600 -0.045 0.000 2.117 158 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 158 M C 2.034 178.303 176.300 -0.052 0.000 1.065 158 M CA 1.520 56.794 55.300 -0.044 0.000 1.114 158 M CB -0.332 32.261 32.600 -0.012 0.000 1.361 158 M HN 0.128 nan 8.290 nan 0.000 0.408 159 L N -0.119 121.072 121.223 -0.053 0.000 2.156 159 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 159 L C 2.672 179.527 176.870 -0.025 0.000 1.095 159 L CA 0.878 55.755 54.840 0.063 0.000 0.770 159 L CB -0.999 41.016 42.059 -0.074 0.000 0.914 159 L HN 0.326 nan 8.230 nan 0.000 0.439 160 A N -0.312 122.463 122.820 -0.074 0.000 1.898 160 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 160 A C 2.238 179.727 177.584 -0.157 0.000 1.181 160 A CA 1.300 53.283 52.037 -0.089 0.000 0.620 160 A CB -0.368 18.593 19.000 -0.065 0.000 0.819 160 A HN 0.440 nan 8.150 nan 0.000 0.442 161 Q N -0.741 118.947 119.800 -0.186 0.000 2.119 161 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 161 Q C 2.181 177.950 176.000 -0.385 0.000 0.972 161 Q CA 1.070 56.738 55.803 -0.225 0.000 0.847 161 Q CB -0.373 28.256 28.738 -0.183 0.000 0.903 161 Q HN 0.693 nan 8.270 nan 0.000 0.433 162 G N 1.026 109.403 108.800 -0.706 0.000 2.421 162 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 162 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 162 G C 1.376 175.767 174.900 -0.849 0.000 1.171 162 G CA 0.459 44.725 45.100 -1.389 0.000 0.775 162 G HN 0.200 nan 8.290 nan 0.000 0.543 163 R N 0.481 120.672 120.500 -0.515 0.000 2.115 163 R HA 0.107 4.447 4.340 -0.000 0.000 0.230 163 R C 2.955 179.171 176.300 -0.140 0.000 1.111 163 R CA 1.015 57.012 56.100 -0.172 0.000 0.976 163 R CB -0.272 30.004 30.300 -0.040 0.000 0.870 163 R HN 0.352 nan 8.270 nan 0.000 0.445 164 A N 1.073 123.794 122.820 -0.166 0.000 1.898 164 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 164 A C 2.101 179.616 177.584 -0.115 0.000 1.181 164 A CA 1.017 52.985 52.037 -0.116 0.000 0.620 164 A CB -0.446 18.488 19.000 -0.110 0.000 0.819 164 A HN 0.179 nan 8.150 nan 0.000 0.442 165 L N -0.591 120.534 121.223 -0.163 0.000 2.191 165 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 165 L C 2.475 179.286 176.870 -0.098 0.000 1.103 165 L CA 0.695 55.454 54.840 -0.136 0.000 0.769 165 L CB -0.439 41.514 42.059 -0.176 0.000 0.908 165 L HN 0.389 nan 8.230 nan 0.000 0.438 166 L N -0.518 120.647 121.223 -0.096 0.000 2.027 166 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 166 L C 2.844 179.700 176.870 -0.024 0.000 1.074 166 L CA 1.114 55.931 54.840 -0.039 0.000 0.745 166 L CB -0.627 41.430 42.059 -0.004 0.000 0.898 166 L HN 0.229 nan 8.230 nan 0.000 0.433 167 A N -0.368 122.433 122.820 -0.031 0.000 2.024 167 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 167 A C 2.149 179.720 177.584 -0.021 0.000 1.164 167 A CA 1.488 53.513 52.037 -0.020 0.000 0.643 167 A CB -0.491 18.494 19.000 -0.024 0.000 0.806 167 A HN 0.418 nan 8.150 nan 0.000 0.451 168 M N -1.509 118.073 119.600 -0.031 0.000 2.659 168 M HA 0.134 4.614 4.480 -0.000 0.000 0.243 168 M C 1.476 177.765 176.300 -0.018 0.000 1.111 168 M CA 0.911 56.195 55.300 -0.027 0.000 1.070 168 M CB 0.159 32.736 32.600 -0.038 0.000 1.525 168 M HN 0.632 nan 8.290 nan 0.000 0.517 169 G N -0.710 108.083 108.800 -0.012 0.000 2.617 169 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.197 169 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.197 169 G C 0.085 174.987 174.900 0.003 0.000 1.017 169 G CA -0.639 44.460 45.100 -0.002 0.000 0.713 169 G HN 0.391 nan 8.290 nan 0.000 0.481 170 C N 2.173 121.466 119.300 -0.011 0.000 2.596 170 C HA 0.360 4.820 4.460 -0.000 0.000 0.414 170 C C 1.972 176.965 174.990 0.005 0.000 1.396 170 C CA 0.962 59.970 59.018 -0.015 0.000 1.698 170 C CB 0.719 28.431 27.740 -0.046 0.000 2.572 170 C HN 0.636 nan 8.230 nan 0.000 0.604 171 E N 1.209 121.424 120.200 0.025 0.000 2.216 171 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 171 E C 0.655 177.288 176.600 0.055 0.000 0.988 171 E CA 0.997 57.440 56.400 0.071 0.000 0.834 171 E CB 0.274 30.059 29.700 0.142 0.000 0.772 171 E HN 0.866 nan 8.360 nan 0.000 0.479 172 A N -0.268 122.526 122.820 -0.044 0.000 2.612 172 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 172 A C -1.492 176.015 177.584 -0.127 0.000 1.075 172 A CA -0.649 51.334 52.037 -0.090 0.000 0.680 172 A CB 2.136 20.958 19.000 -0.297 0.000 1.279 172 A HN -0.010 nan 8.150 nan 0.000 0.411 173 V N 0.777 120.683 119.914 -0.014 0.000 2.808 173 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 173 V C -1.340 174.836 176.094 0.136 0.000 1.099 173 V CA -0.354 61.948 62.300 0.004 0.000 0.920 173 V CB 1.739 33.541 31.823 -0.036 0.000 1.014 173 V HN 0.917 nan 8.190 nan 0.000 0.425 174 L N 5.538 126.788 121.223 0.045 0.000 2.356 174 L HA 0.567 4.906 4.340 -0.000 0.000 0.264 174 L C -0.206 176.741 176.870 0.128 0.000 1.029 174 L CA -0.084 54.813 54.840 0.095 0.000 0.897 174 L CB 1.067 43.099 42.059 -0.045 0.000 1.256 174 L HN 0.574 nan 8.230 nan 0.000 0.444 175 M N 4.216 123.982 119.600 0.277 0.000 2.227 175 M HA 0.182 4.662 4.480 -0.000 0.000 0.349 175 M C -0.078 176.342 176.300 0.200 0.000 1.443 175 M CA 0.335 55.769 55.300 0.224 0.000 1.110 175 M CB 0.355 33.163 32.600 0.348 0.000 1.773 175 M HN 0.453 nan 8.290 nan 0.000 0.463 176 K N 2.220 122.686 120.400 0.110 0.000 2.227 176 K HA 0.487 4.807 4.320 -0.000 0.000 0.280 176 K C 0.637 177.299 176.600 0.103 0.000 1.041 176 K CA -0.383 55.958 56.287 0.090 0.000 0.905 176 K CB 1.199 33.725 32.500 0.043 0.000 1.068 176 K HN 0.803 nan 8.250 nan 0.000 0.470 188 W N 1.967 123.355 121.300 0.148 0.000 2.587 188 W HA 0.598 5.258 4.660 0.000 0.000 0.324 188 W C -0.547 176.016 176.519 0.073 0.000 1.040 188 W CA -0.990 56.387 57.345 0.054 0.000 1.222 188 W CB 1.378 30.790 29.460 -0.081 0.000 1.381 188 W HN 0.222 nan 8.180 nan 0.000 0.483 189 L N 4.548 125.924 121.223 0.255 0.000 2.272 189 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 189 L C -1.395 175.507 176.870 0.053 0.000 1.032 189 L CA -0.674 54.305 54.840 0.230 0.000 0.810 189 L CB -0.089 42.178 42.059 0.348 0.000 1.205 189 L HN 0.263 nan 8.230 nan 0.000 0.422 190 F N 3.525 123.559 119.950 0.138 0.000 2.436 190 F HA 0.711 5.238 4.527 -0.000 0.000 0.340 190 F C 0.647 176.491 175.800 0.073 0.000 1.113 190 F CA -0.301 57.760 58.000 0.102 0.000 1.022 190 F CB 2.124 41.156 39.000 0.054 0.000 1.128 190 F HN 0.451 nan 8.300 nan 0.000 0.466 191 T N 1.652 116.348 114.554 0.237 0.000 2.841 191 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 191 T C 0.863 175.653 174.700 0.150 0.000 1.166 191 T CA -0.863 61.346 62.100 0.181 0.000 1.007 191 T CB 2.298 71.271 68.868 0.175 0.000 1.253 191 T HN 0.612 nan 8.240 nan 0.000 0.511 192 R N 0.605 121.179 120.500 0.123 0.000 2.127 192 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 192 R C 1.444 177.795 176.300 0.086 0.000 1.134 192 R CA 1.653 57.810 56.100 0.095 0.000 0.975 192 R CB -0.016 30.332 30.300 0.080 0.000 0.865 192 R HN 0.552 nan 8.270 nan 0.000 0.447 193 E N -0.344 119.910 120.200 0.089 0.000 2.028 193 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 193 E C 1.238 177.877 176.600 0.066 0.000 0.988 193 E CA 1.352 57.795 56.400 0.071 0.000 0.799 193 E CB -0.179 29.564 29.700 0.072 0.000 0.755 193 E HN 0.527 nan 8.360 nan 0.000 0.447 194 G N -0.166 108.679 108.800 0.076 0.000 2.360 194 G HA2 0.256 4.216 3.960 -0.000 0.000 0.276 194 G HA3 0.256 4.216 3.960 -0.000 0.000 0.276 194 G C -1.555 173.365 174.900 0.034 0.000 1.256 194 G CA -0.740 44.394 45.100 0.058 0.000 0.890 194 G HN 0.017 nan 8.290 nan 0.000 0.486 195 E N -0.255 119.940 120.200 -0.008 0.000 2.232 195 E HA 0.724 5.074 4.350 -0.000 0.000 0.264 195 E C -0.325 176.307 176.600 0.053 0.000 0.973 195 E CA -0.579 55.779 56.400 -0.069 0.000 0.849 195 E CB 1.998 31.589 29.700 -0.181 0.000 1.198 195 E HN 0.576 nan 8.360 nan 0.000 0.407 196 Q N 0.706 120.539 119.800 0.054 0.000 2.281 196 Q HA 0.314 4.654 4.340 -0.000 0.000 0.263 196 Q C -1.390 174.309 176.000 -0.501 0.000 0.989 196 Q CA -0.652 55.041 55.803 -0.184 0.000 0.852 196 Q CB 1.812 30.437 28.738 -0.188 0.000 1.337 196 Q HN 0.469 nan 8.270 nan 0.000 0.418 197 R N 2.805 122.730 120.500 -0.959 0.000 2.457 197 R HA 0.593 4.933 4.340 -0.000 0.000 0.284 197 R C -1.293 174.438 176.300 -0.947 0.000 1.024 197 R CA 0.120 55.443 56.100 -1.295 0.000 1.025 197 R CB 0.659 30.078 30.300 -1.468 0.000 1.063 197 R HN 0.464 nan 8.270 nan 0.000 0.493 203 V N 0.797 120.687 119.914 -0.040 0.000 2.458 203 V HA 0.503 4.623 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 0.951 63.223 62.300 -0.047 0.000 1.091 203 V CB -0.112 31.687 31.823 -0.041 0.000 0.960 203 V HN 0.972 nan 8.190 nan 0.000 0.476 204 N N 3.009 121.681 118.700 -0.048 0.000 2.273 204 N HA 0.461 5.201 4.740 -0.000 0.000 0.231 204 N C 0.526 176.013 175.510 -0.038 0.000 1.134 204 N CA 0.589 53.616 53.050 -0.039 0.000 0.856 204 N CB 0.800 39.262 38.487 -0.041 0.000 1.068 204 N HN 0.982 nan 8.380 nan 0.000 0.510 205 T N -1.738 112.792 114.554 -0.040 0.000 2.901 205 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 205 T C 0.012 174.696 174.700 -0.027 0.000 1.084 205 T CA -0.295 61.783 62.100 -0.036 0.000 1.008 205 T CB 1.444 70.283 68.868 -0.048 0.000 1.170 205 T HN 0.173 nan 8.240 nan 0.000 0.509 206 K N 1.024 121.412 120.400 -0.020 0.000 2.354 206 K HA 0.223 4.542 4.320 -0.000 0.000 0.194 206 K C 0.135 176.732 176.600 -0.005 0.000 1.038 206 K CA 0.049 56.330 56.287 -0.011 0.000 1.052 206 K CB 0.198 32.693 32.500 -0.008 0.000 0.861 206 K HN 0.485 nan 8.250 nan 0.000 0.535 207 N N 1.739 120.433 118.700 -0.010 0.000 2.663 207 N HA -0.001 4.739 4.740 -0.000 0.000 0.250 207 N C -0.115 175.395 175.510 -0.000 0.000 1.129 207 N CA -0.063 52.989 53.050 0.002 0.000 0.995 207 N CB 0.808 39.291 38.487 -0.006 0.000 1.324 207 N HN 0.084 nan 8.380 nan 0.000 0.512 208 T N -3.037 111.531 114.554 0.022 0.000 3.132 208 T HA 0.020 4.370 4.350 -0.000 0.000 0.274 208 T C 0.285 175.015 174.700 0.049 0.000 1.011 208 T CA -0.433 61.673 62.100 0.010 0.000 0.899 208 T CB -0.416 68.453 68.868 0.000 0.000 1.089 208 T HN 0.401 nan 8.240 nan 0.000 0.543 209 H N 1.649 120.710 119.070 -0.014 0.000 3.070 209 H HA 0.414 4.969 4.556 -0.000 0.000 0.313 209 H C 1.546 176.883 175.328 0.015 0.000 0.997 209 H CA 1.332 57.383 56.048 0.004 0.000 1.438 209 H CB -0.319 29.450 29.762 0.012 0.000 1.455 209 H HN 0.444 nan 8.280 nan 0.000 0.575 210 G N 3.154 111.721 108.800 -0.387 0.000 2.176 210 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 210 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 210 G C 1.392 176.232 174.900 -0.098 0.000 0.979 210 G CA 0.620 45.541 45.100 -0.298 0.000 0.641 210 G HN 0.692 nan 8.290 nan 0.000 0.530 211 T N 0.684 115.197 114.554 -0.070 0.000 2.635 211 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 211 T C 2.613 177.305 174.700 -0.014 0.000 1.040 211 T CA 2.575 64.652 62.100 -0.037 0.000 1.156 211 T CB -0.771 68.077 68.868 -0.033 0.000 0.863 211 T HN 1.089 nan 8.240 nan 0.000 0.430 212 G N 0.281 109.068 108.800 -0.020 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 1.938 176.833 174.900 -0.009 0.000 1.168 212 G CA 1.206 46.299 45.100 -0.011 0.000 0.771 212 G HN 0.573 nan 8.290 nan 0.000 0.551 213 C N 0.474 119.759 119.300 -0.026 0.000 2.432 213 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 213 C C 3.257 178.238 174.990 -0.014 0.000 1.249 213 C CA 1.521 60.519 59.018 -0.033 0.000 1.725 213 C CB -1.126 26.576 27.740 -0.065 0.000 2.028 213 C HN 0.456 nan 8.230 nan 0.000 0.477 214 T N 1.430 116.005 114.554 0.034 0.000 2.746 214 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 214 T C 1.711 176.486 174.700 0.125 0.000 1.039 214 T CA 1.536 63.708 62.100 0.121 0.000 1.142 214 T CB -0.439 68.567 68.868 0.229 0.000 0.866 214 T HN 0.412 nan 8.240 nan 0.000 0.444 215 L N 2.016 123.293 121.223 0.089 0.000 2.017 215 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 215 L C 2.615 179.520 176.870 0.057 0.000 1.073 215 L CA 2.307 57.195 54.840 0.080 0.000 0.745 215 L CB -1.006 41.074 42.059 0.035 0.000 0.894 215 L HN 0.360 nan 8.230 nan 0.000 0.432 216 S N -0.436 115.285 115.700 0.036 0.000 2.368 216 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 216 S C 2.142 176.793 174.600 0.085 0.000 1.030 216 S CA 0.871 59.096 58.200 0.042 0.000 0.999 216 S CB -1.177 62.036 63.200 0.022 0.000 0.844 216 S HN 0.530 nan 8.310 nan 0.000 0.459 217 A N 2.246 125.095 122.820 0.049 0.000 1.933 217 A HA 0.259 4.578 4.320 -0.000 0.000 0.218 217 A C 2.531 180.214 177.584 0.165 0.000 1.175 217 A CA 1.830 53.911 52.037 0.073 0.000 0.628 217 A CB -1.469 17.369 19.000 -0.270 0.000 0.814 217 A HN 0.844 nan 8.150 nan 0.000 0.444 218 A N -0.213 122.633 122.820 0.043 0.000 1.877 218 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 218 A C 2.159 179.768 177.584 0.040 0.000 1.186 218 A CA 1.469 53.475 52.037 -0.050 0.000 0.620 218 A CB -0.663 18.299 19.000 -0.064 0.000 0.822 218 A HN 0.463 nan 8.150 nan 0.000 0.443 219 L N -0.703 120.584 121.223 0.106 0.000 2.079 219 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 219 L C 3.092 180.126 176.870 0.273 0.000 1.081 219 L CA 1.161 56.123 54.840 0.203 0.000 0.752 219 L CB -0.530 41.644 42.059 0.191 0.000 0.896 219 L HN 0.470 nan 8.230 nan 0.000 0.433 220 A N -0.123 122.840 122.820 0.237 0.000 1.855 220 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 220 A C 2.506 180.139 177.584 0.081 0.000 1.191 220 A CA 1.667 53.831 52.037 0.213 0.000 0.613 220 A CB -0.840 18.304 19.000 0.239 0.000 0.829 220 A HN 0.383 nan 8.150 nan 0.000 0.442 221 A N -1.286 121.580 122.820 0.077 0.000 2.019 221 A HA 0.041 4.360 4.320 -0.000 0.000 0.219 221 A C 1.955 179.507 177.584 -0.053 0.000 1.164 221 A CA 1.622 53.632 52.037 -0.047 0.000 0.644 221 A CB -0.363 18.670 19.000 0.056 0.000 0.805 221 A HN 0.391 nan 8.150 nan 0.000 0.449 222 L N -1.097 120.121 121.223 -0.009 0.000 2.307 222 L HA 0.102 4.442 4.340 -0.000 0.000 0.211 222 L C 2.270 179.166 176.870 0.043 0.000 1.099 222 L CA 1.288 56.142 54.840 0.023 0.000 0.816 222 L CB -0.890 41.215 42.059 0.076 0.000 0.952 222 L HN 0.404 nan 8.230 nan 0.000 0.455 223 R N 1.059 121.543 120.500 -0.026 0.000 2.113 223 R HA -0.177 4.163 4.340 -0.000 0.000 0.244 223 R C -0.813 175.365 176.300 -0.204 0.000 1.142 223 R CA 2.047 58.011 56.100 -0.226 0.000 0.953 223 R CB -1.772 28.291 30.300 -0.396 0.000 0.860 223 R HN 0.199 nan 8.270 nan 0.000 0.438 224 P HA -0.068 nan 4.420 nan 0.000 0.231 224 P C -0.202 177.005 177.300 -0.154 0.000 1.158 224 P CA 1.224 64.240 63.100 -0.140 0.000 0.763 224 P CB 0.048 31.682 31.700 -0.110 0.000 0.805 225 R N -2.137 118.241 120.500 -0.203 0.000 2.509 225 R HA 0.227 4.566 4.340 -0.000 0.000 0.300 225 R C 0.223 176.196 176.300 -0.545 0.000 0.985 225 R CA -0.025 55.879 56.100 -0.327 0.000 1.092 225 R CB 0.065 30.151 30.300 -0.355 0.000 1.237 225 R HN 0.341 nan 8.270 nan 0.000 0.546 226 H N 0.028 119.027 119.070 -0.117 0.000 2.894 226 H HA 0.381 4.937 4.556 -0.000 0.000 0.368 226 H C 0.695 175.949 175.328 -0.124 0.000 1.181 226 H CA -0.823 55.162 56.048 -0.106 0.000 1.146 226 H CB 2.004 31.703 29.762 -0.106 0.000 1.839 226 H HN -0.164 nan 8.280 nan 0.000 0.557 227 R N 0.491 121.032 120.500 0.069 0.000 2.062 227 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 227 R C 0.485 176.762 176.300 -0.039 0.000 1.128 227 R CA 1.153 57.254 56.100 0.002 0.000 0.960 227 R CB 0.138 30.453 30.300 0.024 0.000 0.855 227 R HN 0.536 nan 8.270 nan 0.000 0.432 228 S N -2.333 113.350 115.700 -0.029 0.000 2.661 228 S HA 0.180 4.650 4.470 -0.000 0.000 0.285 228 S C -0.060 174.505 174.600 -0.059 0.000 1.138 228 S CA -1.064 57.107 58.200 -0.048 0.000 0.855 228 S CB 0.738 63.964 63.200 0.043 0.000 1.136 228 S HN 0.317 nan 8.310 nan 0.000 0.484 229 W N 0.885 122.215 121.300 0.050 0.000 2.374 229 W HA 0.082 4.741 4.660 -0.000 0.000 0.288 229 W C 2.439 178.974 176.519 0.026 0.000 1.218 229 W CA 1.041 58.407 57.345 0.035 0.000 1.245 229 W CB -0.469 29.022 29.460 0.051 0.000 1.126 229 W HN 0.982 nan 8.180 nan 0.000 0.545 230 G N -0.209 108.771 108.800 0.301 0.000 2.421 230 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 230 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 230 G C 1.242 176.256 174.900 0.190 0.000 1.171 230 G CA 1.221 46.508 45.100 0.311 0.000 0.775 230 G HN 0.317 nan 8.290 nan 0.000 0.543 231 E N -0.450 119.784 120.200 0.057 0.000 2.051 231 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 231 E C 2.590 178.976 176.600 -0.356 0.000 0.991 231 E CA 1.573 57.913 56.400 -0.101 0.000 0.799 231 E CB -0.247 29.408 29.700 -0.075 0.000 0.748 231 E HN 0.392 nan 8.360 nan 0.000 0.449 232 T N -0.787 113.578 114.554 -0.315 0.000 2.867 232 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 232 T C 1.863 176.499 174.700 -0.106 0.000 1.057 232 T CA 1.183 63.097 62.100 -0.309 0.000 1.136 232 T CB -0.131 68.705 68.868 -0.053 0.000 0.874 232 T HN 0.039 nan 8.240 nan 0.000 0.466 233 V N 2.575 122.465 119.914 -0.040 0.000 2.407 233 V HA -0.133 3.986 4.120 -0.000 0.000 0.248 233 V C 2.762 178.673 176.094 -0.304 0.000 1.055 233 V CA 2.007 64.178 62.300 -0.214 0.000 1.049 233 V CB -0.741 30.785 31.823 -0.496 0.000 0.662 233 V HN 0.649 nan 8.190 nan 0.000 0.455 234 N N 0.119 118.727 118.700 -0.153 0.000 2.106 234 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 234 N C 2.026 177.519 175.510 -0.029 0.000 1.029 234 N CA 1.931 54.980 53.050 -0.001 0.000 0.848 234 N CB 0.068 38.638 38.487 0.139 0.000 1.007 234 N HN 0.668 nan 8.380 nan 0.000 0.423 235 E N 0.176 120.326 120.200 -0.084 0.000 2.072 235 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 235 E C 1.905 178.542 176.600 0.062 0.000 0.985 235 E CA 0.978 57.373 56.400 -0.007 0.000 0.801 235 E CB -0.123 29.568 29.700 -0.014 0.000 0.750 235 E HN 0.414 nan 8.360 nan 0.000 0.452 236 A N 1.286 124.121 122.820 0.025 0.000 1.908 236 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 236 A C 2.034 179.704 177.584 0.142 0.000 1.181 236 A CA 1.701 53.790 52.037 0.087 0.000 0.627 236 A CB -0.364 18.660 19.000 0.041 0.000 0.818 236 A HN 0.147 nan 8.150 nan 0.000 0.445 237 K N -0.486 119.933 120.400 0.032 0.000 2.057 237 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 237 K C 2.375 178.996 176.600 0.034 0.000 1.050 237 K CA 0.995 57.288 56.287 0.011 0.000 0.935 237 K CB -0.328 32.135 32.500 -0.062 0.000 0.715 237 K HN 0.437 nan 8.250 nan 0.000 0.439 238 A N 0.933 123.784 122.820 0.052 0.000 1.883 238 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 238 A C 1.951 179.557 177.584 0.036 0.000 1.186 238 A CA 1.569 53.627 52.037 0.035 0.000 0.624 238 A CB -1.014 18.020 19.000 0.056 0.000 0.822 238 A HN 0.610 nan 8.150 nan 0.000 0.444 239 W N 0.386 121.650 121.300 -0.060 0.000 2.355 239 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 239 W C 1.842 178.312 176.519 -0.082 0.000 1.206 239 W CA 1.745 59.062 57.345 -0.048 0.000 1.284 239 W CB -0.172 29.282 29.460 -0.010 0.000 1.145 239 W HN 0.266 nan 8.180 nan 0.000 0.502 240 L N 0.540 121.804 121.223 0.068 0.000 2.083 240 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 240 L C 2.231 178.916 176.870 -0.308 0.000 1.083 240 L CA 2.448 57.191 54.840 -0.161 0.000 0.752 240 L CB -1.407 40.684 42.059 0.054 0.000 0.899 240 L HN 0.062 nan 8.230 nan 0.000 0.433 241 S N -0.424 115.142 115.700 -0.223 0.000 2.382 241 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 241 S C 2.072 176.458 174.600 -0.357 0.000 1.027 241 S CA 1.187 59.252 58.200 -0.226 0.000 0.991 241 S CB -0.055 63.058 63.200 -0.145 0.000 0.823 241 S HN 0.647 nan 8.310 nan 0.000 0.469 242 A N 0.928 123.432 122.820 -0.526 0.000 1.969 242 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 242 A C 2.316 179.297 177.584 -1.004 0.000 1.169 242 A CA 1.636 53.195 52.037 -0.796 0.000 0.635 242 A CB -0.995 17.361 19.000 -1.073 0.000 0.810 242 A HN 0.601 nan 8.150 nan 0.000 0.445 243 A N -0.307 121.925 122.820 -0.979 0.000 1.898 243 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 243 A C 2.133 179.470 177.584 -0.411 0.000 1.181 243 A CA 1.385 53.029 52.037 -0.656 0.000 0.620 243 A CB -0.511 18.009 19.000 -0.801 0.000 0.819 243 A HN 0.454 nan 8.150 nan 0.000 0.442 244 L N -0.785 120.224 121.223 -0.357 0.000 2.093 244 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 244 L C 2.929 179.684 176.870 -0.191 0.000 1.085 244 L CA 0.862 55.565 54.840 -0.228 0.000 0.755 244 L CB -0.391 41.559 42.059 -0.182 0.000 0.904 244 L HN 0.409 nan 8.230 nan 0.000 0.435 245 A N -1.025 121.655 122.820 -0.234 0.000 2.178 245 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 245 A C 1.980 179.480 177.584 -0.140 0.000 1.157 245 A CA 1.292 53.220 52.037 -0.182 0.000 0.689 245 A CB -0.186 18.686 19.000 -0.213 0.000 0.787 245 A HN 0.533 nan 8.150 nan 0.000 0.465 246 Q N -1.982 117.735 119.800 -0.137 0.000 2.164 246 Q HA 0.298 4.638 4.340 -0.000 0.000 0.226 246 Q C 1.916 177.905 176.000 -0.019 0.000 0.813 246 Q CA 0.501 56.280 55.803 -0.040 0.000 0.978 246 Q CB 0.339 29.103 28.738 0.044 0.000 1.149 246 Q HN 0.591 nan 8.270 nan 0.000 0.489 247 A N 1.784 124.567 122.820 -0.062 0.000 1.958 247 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 247 A C 1.511 179.069 177.584 -0.043 0.000 1.178 247 A CA 1.936 53.938 52.037 -0.058 0.000 0.642 247 A CB -0.284 18.671 19.000 -0.076 0.000 0.816 247 A HN 0.202 nan 8.150 nan 0.000 0.453 248 D N -0.802 119.576 120.400 -0.037 0.000 2.348 248 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 248 D C 1.901 178.189 176.300 -0.021 0.000 0.970 248 D CA 1.533 55.517 54.000 -0.026 0.000 0.889 248 D CB -0.371 40.415 40.800 -0.023 0.000 0.912 248 D HN 0.681 nan 8.370 nan 0.000 0.524 249 T N -2.000 112.539 114.554 -0.025 0.000 3.148 249 T HA 0.114 4.463 4.350 -0.000 0.000 0.253 249 T C 0.995 175.672 174.700 -0.039 0.000 1.134 249 T CA -0.100 61.990 62.100 -0.017 0.000 1.051 249 T CB -0.009 68.862 68.868 0.005 0.000 0.959 249 T HN -0.020 nan 8.240 nan 0.000 0.525 250 L N 1.450 122.638 121.223 -0.058 0.000 2.360 250 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 250 L C 0.210 177.078 176.870 -0.005 0.000 1.057 250 L CA -0.764 54.049 54.840 -0.046 0.000 0.803 250 L CB 1.272 43.294 42.059 -0.062 0.000 1.207 250 L HN 0.257 nan 8.230 nan 0.000 0.445 251 E N 2.397 122.606 120.200 0.016 0.000 3.351 251 E HA 0.224 4.574 4.350 -0.000 0.000 0.220 251 E C -0.857 175.757 176.600 0.024 0.000 1.150 251 E CA -0.191 56.219 56.400 0.017 0.000 1.359 251 E CB 1.147 30.858 29.700 0.017 0.000 1.365 251 E HN 0.348 nan 8.360 nan 0.000 0.434 252 V N -1.619 118.311 119.914 0.027 0.000 2.540 252 V HA 0.894 5.014 4.120 -0.000 0.000 0.302 252 V C 0.249 176.354 176.094 0.019 0.000 1.035 252 V CA 0.467 62.787 62.300 0.034 0.000 0.873 252 V CB 0.911 32.772 31.823 0.062 0.000 0.992 252 V HN 0.557 nan 8.190 nan 0.000 0.428 253 G N 4.808 113.614 108.800 0.010 0.000 2.814 253 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.677 253 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.677 253 G C -0.132 174.761 174.900 -0.011 0.000 1.429 253 G CA 0.248 45.344 45.100 -0.007 0.000 0.868 253 G HN 1.085 nan 8.290 nan 0.000 0.553 254 K N 0.367 120.756 120.400 -0.018 0.000 2.370 254 K HA 0.283 4.602 4.320 -0.000 0.000 0.194 254 K C 2.100 178.687 176.600 -0.022 0.000 1.070 254 K CA 0.660 56.937 56.287 -0.016 0.000 0.998 254 K CB 0.619 33.110 32.500 -0.014 0.000 0.911 254 K HN 0.706 nan 8.250 nan 0.000 0.533 255 G N 1.379 110.158 108.800 -0.035 0.000 3.311 255 G HA2 0.252 4.212 3.960 -0.000 0.000 0.169 255 G HA3 0.252 4.212 3.960 -0.000 0.000 0.169 255 G C -0.135 174.742 174.900 -0.038 0.000 1.852 255 G CA -0.552 44.524 45.100 -0.040 0.000 1.010 255 G HN 0.005 nan 8.290 nan 0.000 0.530 256 I N 1.919 122.457 120.570 -0.054 0.000 2.304 256 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 256 I C 1.111 177.215 176.117 -0.022 0.000 1.018 256 I CA -0.538 60.746 61.300 -0.027 0.000 1.260 256 I CB 1.074 39.070 38.000 -0.007 0.000 1.390 256 I HN 0.386 nan 8.210 nan 0.000 0.475 257 G N 7.682 116.488 108.800 0.010 0.000 2.616 257 G HA2 0.432 4.392 3.960 -0.000 0.000 0.268 257 G HA3 0.432 4.392 3.960 -0.000 0.000 0.268 257 G C -2.582 172.380 174.900 0.103 0.000 1.213 257 G CA -0.838 44.286 45.100 0.040 0.000 0.926 257 G HN 0.344 nan 8.290 nan 0.000 0.523 258 P HA 0.344 nan 4.420 nan 0.000 0.284 258 P C 0.245 177.521 177.300 -0.040 0.000 1.287 258 P CA -0.382 62.774 63.100 0.093 0.000 0.824 258 P CB 1.522 33.317 31.700 0.158 0.000 1.180 259 V N -2.438 117.369 119.914 -0.178 0.000 3.170 259 V HA 0.278 4.398 4.120 -0.000 0.000 0.309 259 V C 0.331 176.228 176.094 -0.329 0.000 1.071 259 V CA -0.473 61.661 62.300 -0.278 0.000 1.063 259 V CB 0.121 31.706 31.823 -0.397 0.000 1.123 259 V HN 0.638 nan 8.190 nan 0.000 0.464 260 H N 1.445 120.279 119.070 -0.394 0.000 2.821 260 H HA 0.332 4.888 4.556 -0.000 0.000 0.262 260 H C 0.878 175.923 175.328 -0.471 0.000 1.402 260 H CA -0.600 55.244 56.048 -0.340 0.000 1.293 260 H CB 0.058 29.685 29.762 -0.225 0.000 1.533 260 H HN 0.884 nan 8.280 nan 0.000 0.528 261 H N 3.942 122.833 119.070 -0.298 0.000 2.492 261 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 261 H C 0.267 174.898 175.328 -1.162 0.000 1.095 261 H CA 1.114 56.768 56.048 -0.656 0.000 1.281 261 H CB 0.229 29.573 29.762 -0.697 0.000 1.374 261 H HN 0.617 nan 8.280 nan 0.000 0.545 262 F N 0.352 119.871 119.950 -0.718 0.000 2.772 262 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 262 F C 1.656 176.535 175.800 -1.536 0.000 1.136 262 F CA -0.484 56.878 58.000 -1.063 0.000 1.322 262 F CB -0.286 38.203 39.000 -0.851 0.000 0.967 262 F HN 0.197 nan 8.300 nan 0.000 0.513 263 H N -0.666 117.545 119.070 -1.433 0.000 2.431 263 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 263 H C 1.962 176.997 175.328 -0.489 0.000 1.115 263 H CA 1.489 56.956 56.048 -0.969 0.000 1.277 263 H CB -0.557 28.796 29.762 -0.682 0.000 1.372 263 H HN 0.206 nan 8.280 nan 0.000 0.516 264 A N -0.317 122.039 122.820 -0.774 0.000 2.208 264 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 264 A C 1.218 178.721 177.584 -0.135 0.000 1.161 264 A CA 0.688 52.495 52.037 -0.383 0.000 0.782 264 A CB -0.440 18.234 19.000 -0.544 0.000 0.816 264 A HN 0.580 nan 8.150 nan 0.000 0.477 265 W N -1.260 119.979 121.300 -0.101 0.000 2.968 265 W HA 0.289 4.949 4.660 -0.000 0.000 0.253 265 W C 0.596 177.250 176.519 0.225 0.000 1.150 265 W CA -0.181 57.206 57.345 0.069 0.000 1.463 265 W CB -0.244 29.307 29.460 0.152 0.000 0.906 265 W HN 0.564 nan 8.180 nan 0.000 0.650 266 W N 0.000 121.508 121.300 0.346 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 0.281 0.000 1.226 266 W CB 0.000 29.595 29.460 0.226 0.000 1.126 266 W HN 0.000 nan 8.180 nan 0.000 0.535